Theoretical and experimental study of peroxy and alkoxy radicals in the NO3-initiated oxidation of isoprene — Raw quantum chemical data — L. Vereecken, P. T. M. Carlsson, A. Novelli, F. Bernard, S. S. Brown, C. Cho, J. Crowley, H. Fuchs, W. Mellouki, D. Reimer, J. Shenolikar, R. Tillmann, L. Zhou, A. Kiendler-Scharr, A. Wahner ################################################################################# Z-1-NO3-isoprene-4-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- isoprene1NO34OOZ.plmpt 2.199e+43 0.00 0.00 4.398e+43 27.2 isoprene1NO34OOZ.tlmpt 5.502e+43 1.05 1.05 1.866e+43 11.6 isoprene1NO34OOZ.phpmt 4.791e+43 1.28 1.28 1.099e+43 6.8 isoprene1NO34OOZ.ppmpt 6.578e+43 1.56 1.56 9.393e+42 5.82 isoprene1NO34OOZ.plmtt 3.611e+43 1.29 1.29 8.141e+42 5.04 isoprene1NO34OOZ.pppmt 2.684e+43 1.14 1.14 7.890e+42 4.89 isoprene1NO34OOZ.tppmt 5.071e+43 1.51 1.51 7.863e+42 4.87 isoprene1NO34OOZ.ppcpt 2.767e+43 1.36 1.36 5.557e+42 3.44 isoprene1NO34OOZ.ttpmt 8.559e+43 2.04 2.04 5.499e+42 3.4 isoprene1NO34OOZ.ppptt 1.596e+44 2.52 2.52 4.496e+42 2.78 isoprene1NO34OOZ.ttcpt 3.801e+43 1.70 1.70 4.294e+42 2.66 isoprene1NO34OOZ.tlmtt 1.043e+44 2.31 2.31 4.218e+42 2.61 isoprene1NO34OOZ.pmcmt 2.026e+43 1.37 1.37 3.993e+42 2.47 isoprene1NO34OOZ.tpmtt 1.789e+44 2.78 2.78 3.270e+42 2.02 isoprene1NO34OOZ.phptt 1.526e+44 2.70 2.70 3.171e+42 1.96 isoprene1NO34OOZ.ppmtt 9.855e+43 2.50 2.50 2.909e+42 1.8 isoprene1NO34OOZ.ptctt 1.006e+44 2.57 2.57 2.613e+42 1.62 isoprene1NO34OOZ.plmmt 2.481e+43 1.79 1.79 2.424e+42 1.5 isoprene1NO34OOZ.plptt 5.777e+43 2.43 2.43 1.917e+42 1.19 isoprene1NO34OOZ.tlmmt 6.835e+43 2.67 2.67 1.496e+42 0.926 isoprene1NO34OOZ.tlptt 1.157e+44 3.18 3.18 1.069e+42 0.662 isoprene1NO34OOZ.ppcmt 3.721e+43 2.55 2.55 9.967e+41 0.617 isoprene1NO34OOZ.phcpt 1.764e+43 2.21 2.21 8.388e+41 0.519 isoprene1NO34OOZ.tlcmt 2.160e+43 2.35 2.35 8.100e+41 0.502 isoprene1NO34OOZ.tpmmt 1.331e+44 3.46 3.46 7.779e+41 0.482 isoprene1NO34OOZ.pmpmt 2.905e+43 2.58 2.58 7.489e+41 0.464 isoprene1NO34OOZ.phmtt 1.501e+44 3.66 3.66 6.260e+41 0.388 isoprene1NO34OOZ.pcppt 6.453e+43 3.21 3.21 5.728e+41 0.355 isoprene1NO34OOZ.tlcpt 1.861e+43 2.49 2.49 5.583e+41 0.346 isoprene1NO34OOZ.ppppt 9.341e+43 3.50 3.50 5.062e+41 0.313 isoprene1NO34OOZ.ppmmt 6.168e+43 3.32 3.32 4.506e+41 0.279 isoprene1NO34OOZ.pmcpt 6.084e+42 2.05 2.05 3.793e+41 0.235 isoprene1NO34OOZ.phctt 2.568e+43 3.17 3.17 2.424e+41 0.15 isoprene1NO34OOZ.tlctt 2.268e+43 3.43 3.43 1.378e+41 0.0853 Total 1.615e+44 100 isoprene1NO34OOZ.pcmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91287931 Electronic state : 2-A Cartesian coordinates (Angs): O 2.295111 -1.706201 -1.112095 O 1.824811 -1.577538 0.089864 C 2.430214 -0.447964 0.769447 C 2.003710 0.862247 0.171379 C 0.752479 1.306319 0.114456 C -0.388101 0.532411 0.710280 O -1.245356 0.198030 -0.397697 N -2.406610 -0.454188 -0.030245 O -3.112308 -0.711023 -0.952552 O -2.566593 -0.681022 1.136793 H 2.113302 -0.570141 1.803869 H 3.507350 -0.578665 0.706033 H 2.787997 1.467693 -0.265011 C 0.381184 2.600754 -0.540086 H -0.076439 -0.382575 1.205893 H -0.950803 1.150178 1.411984 H -0.288915 2.421310 -1.381323 H 1.261723 3.126728 -0.901082 H -0.150180 3.244236 0.163994 Rotational constants (GHz): 1.5010987 0.6786061 0.5540390 isoprene1NO34OOZ.pcppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91367524 Electronic state : 2-A Cartesian coordinates (Angs): O -3.414630 -0.665785 1.071548 O -2.772336 -1.041315 0.008711 C -2.594327 0.060614 -0.921047 C -1.643110 1.094015 -0.398047 C -0.372478 0.859864 -0.083261 C 0.211431 -0.522040 -0.198964 O 1.514287 -0.492898 -0.811090 N 2.594275 -0.428437 0.055622 O 3.633674 -0.330981 -0.514659 O 2.380393 -0.480468 1.233095 H -2.230738 -0.426029 -1.826018 H -3.579537 0.479846 -1.107688 H -2.044985 2.086696 -0.240779 C 0.525877 1.927725 0.462607 H 0.276298 -1.005391 0.773799 H -0.364636 -1.161352 -0.862972 H 0.011719 2.885099 0.491910 H 1.418529 2.037483 -0.156074 H 0.857960 1.673226 1.469901 Rotational constants (GHz): 2.3973700 0.5227900 0.4974500 Vibrational harmonic frequencies (cm-1): 18.8083 51.4001 67.5901 86.1290 100.5351 145.1632 210.5217 247.8090 287.8946 350.3590 359.1897 440.6275 488.2117 505.8434 639.4105 690.6696 713.4682 795.7886 816.4377 849.7207 921.9478 940.6326 975.1019 984.7909 1055.7040 1072.7382 1093.9830 1122.4791 1232.1027 1241.6604 1311.2337 1323.0151 1356.3263 1383.3576 1391.7663 1417.1758 1427.0265 1472.0786 1487.2525 1499.3230 1502.9013 1758.4024 1763.7923 3063.8575 3094.6613 3117.0971 3121.8157 3156.3031 3160.4035 3166.7217 3198.4314 Zero-point correction (Hartree): 0.142795 isoprene1NO34OOZ.phcpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91531698 Electronic state : 2-A Cartesian coordinates (Angs): O 3.019050 -0.579585 -0.618913 O 1.941900 -1.207301 -0.258765 C 1.476676 -0.755773 1.036495 C 1.020723 0.675202 1.015845 C 0.291321 1.258687 0.070824 C -0.246473 0.503882 -1.120930 O -0.802733 -0.771885 -0.762673 N -1.947506 -0.681451 0.008553 O -2.289104 -1.728455 0.461837 O -2.457124 0.396826 0.127307 H 0.681496 -1.456914 1.286724 H 2.306392 -0.883666 1.728344 H 1.351218 1.279207 1.851960 C -0.057083 2.714465 0.104302 H -0.999294 1.089050 -1.644097 H 0.544090 0.226453 -1.815818 H 0.381475 3.209277 0.967373 H -1.141487 2.835423 0.133529 H 0.301750 3.215749 -0.797437 Rotational constants (GHz): 1.5393600 0.8754100 0.6711600 Vibrational harmonic frequencies (cm-1): 47.4546 56.2980 67.7953 88.3647 106.6230 178.0867 208.0621 237.4981 310.1148 332.1278 362.6304 389.5816 487.0335 528.8410 667.2383 683.8231 712.8347 810.8044 823.6051 859.1490 928.6260 944.2967 978.3266 989.5027 1056.9083 1070.9833 1086.4872 1122.9121 1216.0910 1241.8832 1302.2624 1316.6553 1359.5726 1388.9617 1395.7159 1413.8054 1431.2867 1481.0704 1484.7585 1491.3594 1494.8156 1757.3981 1766.7126 3054.2407 3097.6916 3108.3180 3110.3559 3149.8854 3156.8247 3158.8303 3190.7163 Zero-point correction (Hartree): 0.142853 isoprene1NO34OOZ.phctt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91370219 Electronic state : 2-A Cartesian coordinates (Angs): O 0.977714 2.104767 1.273550 O 0.261636 1.795489 0.236333 C 1.093459 1.460231 -0.901166 C 1.874858 0.196047 -0.695605 C 1.454096 -0.907225 -0.087285 C 0.061411 -1.048938 0.470338 O -0.842025 -0.580684 -0.545399 N -2.128131 -0.338241 -0.100623 O -2.822437 0.154687 -0.933101 O -2.393916 -0.649773 1.024459 H 0.389396 1.388203 -1.728680 H 1.762347 2.304133 -1.056842 H 2.890264 0.215898 -1.072755 C 2.342474 -2.094942 0.126782 H -0.171364 -2.089218 0.694834 H -0.069332 -0.456455 1.374835 H 2.413671 -2.333799 1.190212 H 3.345631 -1.913156 -0.250946 H 1.930734 -2.974838 -0.371414 Rotational constants (GHz): 1.4129800 0.8708700 0.6664400 Vibrational harmonic frequencies (cm-1): 30.9829 57.1249 73.1102 88.3590 127.7650 194.0475 205.4185 228.6314 250.8689 291.9569 358.7642 380.7575 487.6844 510.0556 641.9731 694.2052 742.2108 815.9622 824.2326 867.3717 943.7379 957.2239 987.8086 998.2202 1054.1278 1080.1467 1096.5832 1122.0238 1213.5496 1243.2226 1279.6931 1320.0901 1354.9937 1389.2958 1396.5806 1419.2267 1441.9661 1477.9625 1483.9230 1494.8502 1514.3787 1761.0279 1770.5701 3053.3872 3092.3238 3099.5620 3106.4065 3142.3920 3152.3904 3157.3487 3189.5720 Zero-point correction (Hartree): 0.142764 isoprene1NO34OOZ.phmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91289370 Electronic state : 2-A Cartesian coordinates (Angs): O 2.472649 -1.630225 -1.119091 O 1.928117 -1.549449 0.055787 C 2.433836 -0.406743 0.792436 C 1.974935 0.891790 0.194353 C 0.711698 1.298986 0.124892 C -0.414348 0.493258 0.706685 O -1.286934 0.191882 -0.399647 N -2.435781 -0.485348 -0.038534 O -3.153830 -0.715653 -0.958413 O -2.575845 -0.755456 1.121617 H 2.064470 -0.566129 1.803918 H 3.518184 -0.482248 0.790500 H 2.744778 1.523214 -0.231052 C 0.312828 2.588959 -0.523815 H -0.089920 -0.437405 1.163134 H -0.970549 1.080478 1.439218 H -0.340254 2.399439 -1.376158 H 1.183493 3.142364 -0.866812 H -0.246689 3.211440 0.177656 Rotational constants (GHz): 1.5221400 0.6558400 0.5416200 Vibrational harmonic frequencies (cm-1): 13.5006 45.4449 61.6215 82.8121 133.7822 143.9133 156.7470 203.2896 236.8508 300.5745 384.4544 416.4259 489.4734 511.3016 644.2435 661.0944 748.0105 821.2021 843.5490 863.2699 947.1410 956.2680 988.2186 992.1661 1057.5284 1085.9866 1091.4239 1129.3815 1231.8215 1239.9169 1291.8633 1316.0281 1352.5209 1385.7546 1394.1632 1420.2701 1439.2774 1479.7046 1494.6936 1502.4156 1511.0946 1761.4058 1769.7730 3059.9107 3082.4756 3106.7162 3118.8632 3159.2968 3159.8444 3165.5572 3196.4564 Zero-point correction (Hartree): 0.142726 isoprene1NO34OOZ.phpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91679007 Electronic state : 2-A Cartesian coordinates (Angs): O -3.637826 -0.238051 0.498268 O -2.556675 -0.954761 0.480361 C -1.828768 -0.788765 -0.766066 C -1.241301 0.584361 -0.891771 C -0.253691 1.051056 -0.134870 C 0.329176 0.245666 0.992265 O 1.768505 0.195218 0.926506 N 2.263452 -0.657105 -0.044136 O 3.444196 -0.588856 -0.168874 O 1.480209 -1.354765 -0.626662 H -1.061011 -1.559739 -0.728405 H -2.527622 -1.001663 -1.570645 H -1.670236 1.231510 -1.646420 C 0.315351 2.427691 -0.302422 H 0.166550 0.755146 1.941989 H -0.069921 -0.761053 1.063451 H 0.206393 3.002687 0.619498 H -0.183024 2.961080 -1.107955 H 1.382834 2.381438 -0.522156 Rotational constants (GHz): 1.9966500 0.6258700 0.5493800 Vibrational harmonic frequencies (cm-1): 35.0186 45.7023 65.2744 82.7704 98.6732 137.6708 176.0926 246.8571 276.3352 352.7697 363.6564 434.5344 495.4386 523.1368 631.3346 684.2146 717.2041 806.0353 823.2178 861.5681 927.4214 943.4773 973.4820 986.3274 1047.7923 1070.3539 1101.3711 1129.0585 1232.6684 1244.2348 1306.0980 1320.8724 1351.9282 1386.6730 1393.1235 1419.7398 1427.4479 1475.0558 1484.4894 1493.2510 1507.5496 1759.9461 1770.0263 3059.6812 3105.0854 3108.9452 3115.5043 3159.7355 3165.2116 3177.9169 3198.0030 Zero-point correction (Hartree): 0.142841 isoprene1NO34OOZ.phptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91432304 Electronic state : 2-A Cartesian coordinates (Angs): O 3.507449 -0.928575 -0.793184 O 2.523277 -1.306191 -0.037129 C 2.289556 -0.358912 1.038830 C 1.756710 0.945623 0.528068 C 0.559907 1.113858 -0.026141 C -0.369262 -0.042496 -0.253122 O -1.651929 0.370664 0.258325 N -2.670185 -0.533963 0.026118 O -3.723666 -0.170907 0.444220 O -2.388150 -1.548136 -0.546828 H 1.587201 -0.876445 1.690090 H 3.235995 -0.228934 1.557220 H 2.421890 1.797351 0.590917 C 0.088859 2.440211 -0.540586 H -0.463179 -0.248731 -1.320529 H -0.058621 -0.956852 0.245807 H -0.181391 2.364771 -1.595894 H 0.861823 3.196716 -0.430889 H -0.802903 2.765318 -0.005056 Rotational constants (GHz): 1.9226400 0.5430300 0.4618300 Vibrational harmonic frequencies (cm-1): 15.8909 43.3567 59.5546 74.5248 136.9363 153.0663 158.9935 185.0071 251.1396 305.9937 375.2214 422.1456 492.9230 508.8501 618.3936 674.8323 750.6330 821.9782 833.5965 864.3709 944.3758 955.3916 987.0820 988.8916 1053.5615 1085.4289 1094.0217 1127.4163 1231.8606 1240.9415 1287.7594 1315.9345 1350.0919 1384.7932 1394.8434 1421.9123 1438.5360 1480.1630 1492.1001 1494.7399 1513.1608 1760.9390 1766.0676 3062.4552 3086.6665 3105.4022 3123.1653 3156.2795 3160.3403 3161.5386 3198.4260 Zero-point correction (Hartree): 0.142640 isoprene1NO34OOZ.plmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91613388 Electronic state : 2-A Cartesian coordinates (Angs): O 2.565223 -1.383298 0.772219 O 3.367809 -0.562116 0.175467 C 2.673940 0.202486 -0.856326 C 1.679884 1.146317 -0.268632 C 0.415048 0.860630 0.033722 C -0.178214 -0.506522 -0.165999 O -1.446519 -0.421453 -0.848218 N -2.575881 -0.404328 -0.046984 O -3.578971 -0.265067 -0.672072 O -2.436515 -0.530030 1.136354 H 3.477849 0.730525 -1.362450 H 2.235562 -0.524322 -1.536439 H 2.048868 2.138079 -0.035845 C -0.492692 1.882874 0.650051 H 0.420609 -1.140832 -0.809826 H -0.308066 -1.014976 0.786374 H -1.375114 2.042876 0.027573 H 0.018295 2.835255 0.766471 H -0.842841 1.544695 1.626137 Rotational constants (GHz): 2.3773200 0.5404600 0.5044200 Vibrational harmonic frequencies (cm-1): 33.4889 59.5459 80.6915 91.6402 100.3311 157.0959 218.0595 235.1109 284.9201 344.5759 405.5742 432.6436 495.4397 508.8446 609.6028 687.4307 692.2611 806.2030 817.4361 862.4715 918.7218 928.9644 982.9338 999.4730 1050.4083 1069.9396 1089.8263 1127.1182 1228.6701 1256.4985 1290.8711 1311.4534 1350.6898 1382.8003 1399.6983 1418.5232 1423.4901 1465.9421 1485.7274 1497.9367 1511.5835 1758.2206 1761.9058 3062.2898 3111.9026 3120.0574 3131.0276 3159.6777 3165.4848 3188.2044 3191.7452 Zero-point correction (Hartree): 0.142990 isoprene1NO34OOZ.plmpt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04907891 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93913408 T1 diagnostic: 0.024719 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90361183 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91513734 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91139753 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92073716 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68761023 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67846809 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91911985 Electronic state : 2-A Cartesian coordinates (Angs): O 2.725164 -0.555395 1.207153 O 3.047751 -0.730601 -0.033766 C 1.872578 -0.709200 -0.899463 C 1.254275 0.647428 -0.948370 C 0.290607 1.086624 -0.143963 C -0.279399 0.264319 0.977609 O -1.718871 0.189683 0.897314 N -2.188912 -0.691964 -0.057660 O -3.370031 -0.648830 -0.194203 O -1.388673 -1.387945 -0.619214 H 2.267967 -1.003158 -1.868358 H 1.192284 -1.475467 -0.537220 H 1.649982 1.326648 -1.694576 C -0.280721 2.468241 -0.265518 H 0.139492 -0.730766 1.056183 H -0.130992 0.778037 1.927045 H 0.188607 3.018023 -1.077484 H -0.136057 3.022823 0.663962 H -1.355655 2.427830 -0.445959 Rotational constants (GHz): 1.8253000 0.6660900 0.5897100 Vibrational harmonic frequencies (cm-1): 38.0793 62.0834 87.5710 89.1742 98.0377 141.4203 186.2424 255.9533 281.2808 348.6358 406.0094 431.9283 502.3261 524.9766 605.8155 675.4253 709.3124 817.1737 824.2623 866.4698 926.3479 933.3471 977.7166 1004.8631 1042.4230 1069.5786 1094.9034 1132.1041 1225.2964 1254.4994 1289.2798 1310.6780 1350.5284 1384.5345 1399.0986 1419.0906 1424.4521 1475.6045 1485.9092 1494.2539 1519.0272 1757.5601 1768.5264 3059.7565 3111.7921 3116.5084 3120.0023 3159.3576 3171.2521 3187.4948 3207.6762 Zero-point correction (Hartree): 0.143127 isoprene1NO34OOZ.plmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91679487 Electronic state : 2-A Cartesian coordinates (Angs): O -2.311898 -1.484731 -0.882032 O -3.135631 -1.015203 -0.000868 C -2.435631 -0.244314 1.021639 C -1.842064 1.000219 0.453939 C -0.629578 1.114221 -0.082663 C 0.308596 -0.048394 -0.223153 O 1.586561 0.416596 0.260298 N 2.612344 -0.493403 0.106526 O 3.660620 -0.090050 0.502125 O 2.343960 -1.551844 -0.387659 H -3.213227 -0.023637 1.748325 H -1.703103 -0.912910 1.467329 H -2.487066 1.870849 0.443690 C -0.139827 2.407840 -0.662067 H 0.008565 -0.930096 0.332529 H 0.404003 -0.327126 -1.273626 H 0.728946 2.770585 -0.113288 H -0.917298 3.167120 -0.634133 H 0.174912 2.263465 -1.697594 Rotational constants (GHz): 1.8497600 0.5802100 0.4850900 Vibrational harmonic frequencies (cm-1): 35.3985 57.2716 65.0180 95.8081 145.5536 147.5392 164.6019 198.0359 253.1640 328.6644 377.5889 429.2438 495.1952 509.2787 606.3000 653.3360 748.8699 822.4770 838.9733 872.5425 930.1971 958.1869 986.3411 1006.6445 1049.9680 1081.3079 1089.7511 1128.2745 1227.9394 1251.6489 1278.1491 1296.5332 1348.1027 1385.6919 1401.8386 1419.9909 1435.4320 1478.0053 1491.5072 1494.2362 1511.9023 1758.3900 1764.8679 3063.6162 3092.4402 3113.0037 3124.6156 3160.9629 3164.9873 3181.9179 3187.7182 Zero-point correction (Hartree): 0.142862 isoprene1NO34OOZ.plptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91507985 Electronic state : 2-A Cartesian coordinates (Angs): O -1.399641 -1.835667 -0.735139 O -2.593678 -1.468157 -0.391628 C -2.549661 -0.459873 0.657879 C -2.048490 0.844493 0.130016 C -0.784963 1.260778 0.120976 C 0.342659 0.466863 0.715469 O 1.280078 0.273337 -0.361838 N 2.421564 -0.408682 0.006709 O 3.189334 -0.558772 -0.889844 O 2.511379 -0.760096 1.150094 H -3.583582 -0.384697 0.985967 H -1.946721 -0.872282 1.462141 H -2.797825 1.489237 -0.314523 C -0.388607 2.579362 -0.472318 H 0.836834 1.031589 1.508039 H 0.038710 -0.503323 1.091331 H -1.257221 3.131311 -0.822526 H 0.293619 2.428370 -1.309084 H 0.139832 3.185685 0.266398 Rotational constants (GHz): 1.5829500 0.6766700 0.5461100 Vibrational harmonic frequencies (cm-1): 21.5038 52.7107 72.7318 90.1007 140.9120 153.0307 160.7867 192.6705 246.7498 330.3558 389.6732 414.5124 500.7952 512.5474 608.3316 652.4167 753.1510 821.3756 823.0611 890.4270 936.7511 959.2890 989.4154 1008.0592 1057.3824 1083.9563 1091.3000 1131.2863 1226.0892 1251.5271 1292.6086 1301.9095 1354.6298 1384.8212 1400.1312 1418.7316 1440.4366 1478.8126 1494.4896 1501.5440 1511.1717 1759.4502 1768.9794 3060.8550 3080.9073 3116.0493 3120.7408 3160.6170 3165.4903 3184.5099 3190.2653 Zero-point correction (Hartree): 0.142955 isoprene1NO34OOZ.pmcmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91694111 Electronic state : 2-A Cartesian coordinates (Angs): O 3.038115 -0.487197 0.945061 O 3.003101 -0.813743 -0.308600 C 1.633652 -0.829754 -0.804767 C 1.111976 0.566068 -0.898280 C 0.243539 1.122996 -0.060050 C -0.364316 0.351736 1.091907 O -1.050053 -0.851133 0.693286 N -2.206964 -0.635417 -0.030778 O -2.701410 -1.639155 -0.434971 O -2.575254 0.498088 -0.162098 H 1.718108 -1.301438 -1.781740 H 1.062412 -1.467781 -0.137541 H 1.529207 1.172350 -1.694426 C -0.152961 2.564090 -0.154158 H 0.410659 -0.037780 1.750090 H -1.047034 0.976597 1.662859 H -1.233113 2.654370 -0.269920 H 0.340727 3.057626 -0.987746 H 0.120451 3.088266 0.764526 Rotational constants (GHz): 1.7384800 0.6903500 0.5758900 Vibrational harmonic frequencies (cm-1): 46.3898 47.3101 73.8562 88.6005 128.9520 173.0619 202.1039 225.1979 309.7055 334.2296 368.6616 414.7201 494.6774 535.3730 587.9615 669.0133 718.1455 820.0846 849.5657 872.0709 933.0837 938.5317 982.2304 994.3577 1061.5437 1072.4031 1084.4792 1131.7685 1222.0891 1248.9590 1306.3957 1313.7284 1355.5841 1382.6522 1402.4283 1414.0934 1428.8447 1481.7502 1491.5329 1498.2738 1507.0685 1761.4801 1773.1112 3058.2861 3106.2180 3116.4412 3120.0673 3159.0369 3160.7472 3173.9244 3188.3133 Zero-point correction (Hartree): 0.143135 isoprene1NO34OOZ.pmcpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91587075 Electronic state : 2-A Cartesian coordinates (Angs): O 0.128712 2.018734 -0.786434 O 1.284769 2.228668 -0.239016 C 1.656628 1.148218 0.662367 C 1.778820 -0.138944 -0.078099 C 1.005787 -1.208812 0.069321 C -0.140102 -1.292373 1.054562 O -1.018659 -0.160719 1.077834 N -1.784490 -0.018379 -0.071739 O -2.526296 0.905830 -0.025725 O -1.622903 -0.828966 -0.939896 H 2.617385 1.476325 1.056100 H 0.917515 1.124162 1.458360 H 2.570220 -0.173550 -0.818878 C 1.221201 -2.462507 -0.721458 H -0.726297 -2.190347 0.867784 H 0.221055 -1.323438 2.082188 H 2.083479 -2.376833 -1.377831 H 0.333778 -2.672354 -1.321160 H 1.375309 -3.317180 -0.058655 Rotational constants (GHz): 1.2344500 1.1583500 0.7395900 Vibrational harmonic frequencies (cm-1): 56.2069 86.5616 92.5740 110.1504 119.6154 158.6791 212.0798 250.2344 319.1914 328.1974 365.1053 387.9240 487.7267 527.3099 595.8170 670.5745 725.1046 809.8080 816.8364 906.4106 923.9290 936.8217 985.4543 993.6055 1063.0390 1077.1713 1090.1591 1133.6049 1214.6515 1244.2365 1301.8807 1312.3952 1360.3924 1384.3866 1406.3925 1412.6172 1434.0140 1482.2449 1492.0111 1494.1399 1499.8940 1773.7938 1777.8301 3053.8692 3095.9891 3106.0793 3110.9041 3142.4306 3159.6344 3165.2978 3181.2367 Zero-point correction (Hartree): 0.143151 isoprene1NO34OOZ.pmpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91473742 Electronic state : 2-A Cartesian coordinates (Angs): O -2.039184 -1.742427 -0.281423 O -2.990507 -0.861220 -0.277992 C -2.609203 0.311898 0.491472 C -1.609555 1.143743 -0.242474 C -0.299481 1.143799 -0.017134 C 0.313911 0.284194 1.066033 O 1.740022 0.180631 0.960230 N 2.174428 -0.641867 -0.068201 O 3.360537 -0.690098 -0.155590 O 1.337862 -1.185219 -0.729766 H -3.547071 0.845718 0.630997 H -2.253288 -0.048577 1.454203 H -2.003655 1.786560 -1.020257 C 0.635756 2.030538 -0.781642 H 0.200058 0.755216 2.042895 H -0.123342 -0.710618 1.083111 H 1.232278 2.642033 -0.103183 H 0.081389 2.681845 -1.452260 H 1.334229 1.442533 -1.379297 Rotational constants (GHz): 1.9110800 0.6811800 0.5746400 Vibrational harmonic frequencies (cm-1): 30.2148 60.3713 71.1291 83.3167 111.1763 155.4297 214.7857 222.4325 301.1884 352.8585 382.3878 424.8142 488.4919 504.5589 598.8460 675.1467 723.0464 784.4879 823.4017 869.2576 924.6983 934.4314 980.3528 996.3828 1051.1689 1078.5577 1117.4186 1120.7959 1228.9424 1254.9908 1309.1373 1320.5214 1355.9593 1381.5860 1399.2767 1413.7720 1418.8824 1481.0408 1482.4199 1492.5474 1505.0671 1763.0279 1766.1716 3064.0131 3091.9549 3104.5880 3119.4539 3154.9682 3161.6620 3162.5246 3190.6067 Zero-point correction (Hartree): 0.142851 isoprene1NO34OOZ.ppcmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91483755 Electronic state : 2-A Cartesian coordinates (Angs): O 2.972763 -0.654532 -0.872442 O 2.080542 -0.888084 0.039331 C 1.806433 0.305964 0.820400 C 1.031430 1.294458 0.011614 C -0.278011 1.506710 0.095853 C -1.167475 0.733416 1.043502 O -0.968916 -0.688580 1.005408 N -1.377550 -1.283453 -0.180624 O -1.155652 -2.448544 -0.218776 O -1.899033 -0.576861 -0.997226 H 1.265420 -0.061395 1.687516 H 2.772398 0.707666 1.120663 H 1.606101 1.855717 -0.715573 C -0.983711 2.532641 -0.735645 H -0.947589 0.965414 2.085169 H -2.215486 0.953325 0.850982 H -1.740699 2.049562 -1.355337 H -0.288797 3.071432 -1.374861 H -1.498132 3.256118 -0.098885 Rotational constants (GHz): 1.2673500 0.9675300 0.6757400 Vibrational harmonic frequencies (cm-1): 21.3103 60.9836 72.9683 85.2308 114.6841 150.3641 205.8296 231.6279 306.0322 328.0700 373.7420 420.6916 487.1281 540.8114 589.8629 672.5950 719.6748 814.3983 825.6033 892.1760 924.0989 949.4161 973.0735 985.6101 1062.5841 1073.7200 1092.2860 1134.8314 1220.7361 1253.0058 1304.5624 1313.3379 1353.2774 1381.6670 1398.4940 1412.1657 1430.4543 1482.1883 1492.5385 1495.4176 1496.0472 1769.1040 1771.5004 3055.1705 3099.2806 3107.2837 3113.0547 3148.5792 3160.2275 3172.9669 3192.0207 Zero-point correction (Hartree): 0.142915 isoprene1NO34OOZ.ppcpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91650392 Electronic state : 2-A Cartesian coordinates (Angs): O -3.629649 -0.592793 -0.718530 O -3.023696 -0.630785 0.427372 C -1.585435 -0.667542 0.260508 C -1.104718 0.653610 -0.247222 C -0.000447 1.281081 0.139883 C 0.929316 0.677637 1.165245 O 1.259595 -0.697243 0.895100 N 2.044788 -0.875318 -0.232647 O 2.190759 -2.019079 -0.524132 O 2.478665 0.106812 -0.764391 H -1.203157 -0.916802 1.247427 H -1.366876 -1.483208 -0.429481 H -1.735693 1.097949 -1.008910 C 0.411937 2.614938 -0.402431 H 1.845580 1.256422 1.256153 H 0.458083 0.605339 2.145485 H -0.321297 2.997669 -1.108061 H 1.379643 2.535574 -0.900007 H 0.520898 3.340637 0.406667 Rotational constants (GHz): 1.6010500 0.6691300 0.5424800 Vibrational harmonic frequencies (cm-1): 29.3752 68.6132 75.5332 103.9639 109.8210 163.7952 184.3551 218.7845 293.6340 337.8461 351.8970 412.4595 486.7248 536.9269 578.2311 665.7114 714.1125 819.1485 841.5563 877.8724 928.3270 957.2458 981.6266 1005.2869 1053.7973 1070.9097 1091.2838 1128.2850 1213.6398 1257.0203 1299.7862 1303.7104 1337.2237 1381.9459 1406.0669 1414.2004 1428.3885 1473.0139 1483.7121 1493.3100 1496.9742 1764.2819 1776.2369 3056.4794 3088.7706 3097.5605 3113.7563 3151.5903 3157.4516 3159.2833 3187.9344 Zero-point correction (Hartree): 0.142680 isoprene1NO34OOZ.ppmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91351944 Electronic state : 2-A Cartesian coordinates (Angs): O 4.375732 0.188631 -0.398749 O 3.499363 -0.766452 -0.433813 C 2.467991 -0.567638 0.565413 C 1.582062 0.561104 0.155818 C 0.253037 0.598946 0.161143 C -0.591839 -0.546667 0.644779 O -1.614008 -0.877874 -0.315359 N -2.859127 -0.303022 -0.107574 O -3.629627 -0.555490 -0.977121 O -3.024581 0.352279 0.881949 H 1.966465 -1.529403 0.624981 H 2.983159 -0.360779 1.503646 H 2.127343 1.445311 -0.157042 C -0.498862 1.824104 -0.270740 H -0.033840 -1.472328 0.743938 H -1.062180 -0.314515 1.598008 H -1.165361 1.593993 -1.104252 H 0.186549 2.604169 -0.591992 H -1.117620 2.206856 0.542001 Rotational constants (GHz): 3.1590700 0.4211500 0.4026600 Vibrational harmonic frequencies (cm-1): 24.3714 44.4762 68.9775 82.1039 107.9092 165.1970 181.8910 239.6980 283.5913 345.5810 378.0321 428.7450 489.9827 509.7932 591.5110 688.5901 700.2750 797.3284 815.2959 884.9657 923.3293 944.2582 983.7764 1011.4820 1055.5156 1067.7750 1093.8818 1130.5867 1222.6197 1261.8252 1306.2743 1324.0077 1345.4328 1380.1389 1406.8746 1417.6719 1426.6731 1473.0440 1483.0855 1492.3553 1501.0879 1763.1242 1774.1470 3061.3032 3090.6471 3118.1226 3120.0009 3160.4320 3162.7484 3177.4697 3183.9901 Zero-point correction (Hartree): 0.142823 isoprene1NO34OOZ.ppmpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91628294 Electronic state : 2-A Cartesian coordinates (Angs): O 3.788185 -0.455665 -0.506013 O 2.716512 -1.108785 -0.180105 C 1.882814 -0.333494 0.714789 C 1.267957 0.802595 -0.035466 C 0.031994 1.272715 0.090656 C -0.949566 0.735509 1.093002 O -2.165748 0.287993 0.460454 N -2.064453 -0.944942 -0.163617 O -3.027791 -1.224858 -0.801349 O -1.061470 -1.578079 0.012432 H 1.153429 -1.047485 1.086337 H 2.531124 0.009500 1.521696 H 1.941167 1.275445 -0.742932 C -0.475600 2.419776 -0.734302 H -0.554065 -0.057080 1.719423 H -1.316566 1.539620 1.730835 H 0.276312 2.755101 -1.444216 H -0.752271 3.261174 -0.095278 H -1.371056 2.130866 -1.285969 Rotational constants (GHz): 1.7256600 0.6334500 0.5198800 Vibrational harmonic frequencies (cm-1): 16.4793 62.0016 71.6535 89.2178 107.7674 150.1693 189.8929 217.9115 267.9479 345.8999 368.6965 434.0817 494.4837 523.8945 587.8979 681.1164 715.4605 804.9542 821.9325 888.0599 926.3272 954.2178 977.0256 1018.0849 1046.8526 1071.6921 1097.6772 1133.2620 1223.5346 1260.3942 1303.2205 1311.9874 1342.1759 1378.4239 1407.5579 1417.4496 1426.8443 1474.4881 1481.4926 1495.4307 1498.2902 1763.4320 1779.1649 3057.5218 3086.4988 3103.1337 3114.4183 3158.8908 3166.2682 3176.3999 3181.9783 Zero-point correction (Hartree): 0.142781 isoprene1NO34OOZ.ppmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91463922 Electronic state : 2-A Cartesian coordinates (Angs): O 4.268144 -0.442218 -0.422549 O 3.167421 -1.117235 -0.541733 C 2.218833 -0.758911 0.494021 C 1.678703 0.606670 0.226821 C 0.411482 1.005589 0.263012 C -0.717629 0.100858 0.659271 O -1.677857 0.171107 -0.414056 N -2.847966 -0.520937 -0.168484 O -3.638426 -0.435636 -1.053238 O -2.931799 -1.112729 0.871516 H 1.472424 -1.546847 0.456047 H 2.761015 -0.804553 1.438661 H 2.446794 1.336508 -0.006541 C 0.017504 2.424259 -0.027632 H -0.424460 -0.934246 0.805558 H -1.191945 0.460334 1.573829 H -0.647075 2.467168 -0.890444 H 0.891369 3.038936 -0.227920 H -0.525601 2.852159 0.817716 Rotational constants (GHz): 2.1908900 0.4446100 0.4032200 Vibrational harmonic frequencies (cm-1): 24.2814 43.8693 54.9493 103.5281 131.2043 151.1583 159.9452 190.8115 233.7325 315.1765 349.5398 432.3679 488.5161 513.9278 591.4221 647.8499 756.4938 821.5912 825.7331 901.0606 946.9622 955.6767 990.5643 1014.2417 1053.5157 1082.7555 1092.8621 1133.0901 1221.5303 1258.2239 1287.1824 1306.3792 1338.7739 1381.0763 1406.9532 1420.3175 1436.6240 1478.6598 1482.0901 1496.7733 1511.4522 1761.1698 1778.8784 3060.8603 3083.6799 3091.6991 3121.1197 3157.5414 3161.5917 3172.7736 3183.1299 Zero-point correction (Hartree): 0.142625 isoprene1NO34OOZ.pppmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91717144 Electronic state : 2-A Cartesian coordinates (Angs): O -3.830114 -0.488200 -0.523404 O -3.072476 -0.646976 0.517002 C -1.675917 -0.754709 0.140555 C -1.176410 0.572425 -0.324305 C -0.074846 1.207112 0.062688 C 0.866162 0.675465 1.106448 O 2.145949 0.328332 0.531374 N 2.159454 -0.871174 -0.156139 O 3.177563 -1.065549 -0.737895 O 1.184950 -1.568459 -0.083632 H -1.182103 -1.134749 1.028061 H -1.617730 -1.497746 -0.654329 H -1.803516 1.031151 -1.081935 C 0.336917 2.523270 -0.530119 H 1.147238 1.464979 1.802241 H 0.481475 -0.170217 1.664938 H 0.371804 3.294959 0.241886 H -0.353529 2.840477 -1.307571 H 1.337781 2.454811 -0.959478 Rotational constants (GHz): 1.8354700 0.6062500 0.5041700 Vibrational harmonic frequencies (cm-1): 32.8470 71.8687 73.1450 97.8848 105.7053 152.7478 196.4002 229.7956 255.2625 328.7834 388.6450 454.0322 495.7888 532.7786 576.2857 673.4126 707.3097 821.0506 832.7139 888.3776 927.7956 944.6906 982.4201 1006.0313 1040.3673 1075.0653 1089.7036 1138.3036 1220.7706 1257.4750 1301.4582 1309.9487 1342.0686 1378.6111 1403.4693 1415.8149 1423.8942 1477.2655 1482.1302 1495.5016 1502.6934 1760.4423 1780.0142 3056.5251 3102.2071 3110.7514 3112.3069 3158.8791 3173.2654 3183.0576 3196.8131 Zero-point correction (Hartree): 0.142988 isoprene1NO34OOZ.ppppt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91332459 Electronic state : 2-A Cartesian coordinates (Angs): O -4.390095 0.242202 0.049539 O -3.510304 -0.583874 0.523855 C -2.410371 -0.770558 -0.405694 C -1.552551 0.449481 -0.436930 C -0.276325 0.563004 -0.078668 C 0.529101 -0.571647 0.488714 O 1.672040 -0.854321 -0.345583 N 2.873231 -0.276314 0.038437 O 3.752440 -0.498422 -0.730746 O 2.901938 0.352402 1.057855 H -1.909002 -1.664769 -0.049905 H -2.859184 -0.962538 -1.379491 H -2.066772 1.334512 -0.796094 C 0.457287 1.866564 -0.199383 H 0.872237 -0.337532 1.493913 H -0.007312 -1.513618 0.509152 H -0.197200 2.647757 -0.577614 H 1.303348 1.772271 -0.883348 H 0.860261 2.173156 0.766734 Rotational constants (GHz): 3.2768700 0.4219800 0.4018700 Vibrational harmonic frequencies (cm-1): 21.2281 33.9750 68.3455 79.1446 100.8763 154.7690 198.4507 248.0823 272.4502 339.1147 393.2504 452.4820 495.6059 520.3670 576.3764 683.8965 691.2811 812.1039 819.0308 892.2111 915.9321 939.6541 985.4152 996.9707 1052.8399 1067.4983 1090.4787 1137.3769 1223.1520 1258.8144 1311.4168 1316.8922 1348.0178 1376.3841 1402.1773 1418.8280 1424.0444 1477.4241 1488.1407 1497.1246 1501.2916 1763.5631 1772.5223 3060.5900 3102.5310 3117.1208 3124.7757 3160.0921 3169.8059 3181.1856 3195.0499 Zero-point correction (Hartree): 0.142910 isoprene1NO34OOZ.ppptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91472611 Electronic state : 2-A Cartesian coordinates (Angs): O -4.305449 -0.433870 -0.151420 O -3.278584 -1.046313 0.350727 C -2.090561 -0.823743 -0.452164 C -1.614747 0.579139 -0.280667 C -0.423819 0.991815 0.142448 C 0.665597 0.060213 0.586801 O 1.713599 0.193372 -0.397178 N 2.864701 -0.508886 -0.092228 O 3.725981 -0.372734 -0.901555 O 2.864504 -1.157582 0.916368 H -1.389497 -1.579552 -0.112894 H -2.373904 -1.020589 -1.485691 H -2.354178 1.325609 -0.550937 C -0.071208 2.447753 0.222508 H 1.057747 0.367124 1.556743 H 0.364978 -0.980781 0.646634 H -0.901352 3.073327 -0.095570 H 0.792256 2.665578 -0.407299 H 0.199051 2.717438 1.245529 Rotational constants (GHz): 2.2817100 0.4442600 0.3993700 Vibrational harmonic frequencies (cm-1): 20.9116 30.6507 54.3489 96.2488 127.2542 145.7352 164.1876 198.2729 235.2258 331.4629 353.7502 453.1841 493.9467 522.5522 577.1534 648.0400 746.4389 821.7499 847.8561 904.1697 939.7382 953.6491 990.2422 1007.7410 1058.1922 1080.7002 1090.9307 1138.6292 1222.6490 1252.1337 1284.0118 1307.7204 1342.9272 1378.5299 1403.9212 1420.4835 1435.9944 1482.1512 1486.5880 1497.6406 1520.5415 1761.0265 1779.1682 3059.0966 3092.4985 3099.2264 3117.0163 3159.9713 3163.3952 3175.4361 3187.7151 Zero-point correction (Hartree): 0.142756 isoprene1NO34OOZ.ptctt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91442226 Electronic state : 2-A Cartesian coordinates (Angs): O -3.825822 -1.093796 -0.215895 O -2.825100 -1.238682 0.596221 C -1.576423 -0.873974 -0.041130 C -1.517064 0.602266 -0.245398 C -0.467611 1.372704 0.014522 C 0.803550 0.796996 0.584109 O 1.345615 -0.070738 -0.435127 N 2.545050 -0.670105 -0.085276 O 2.972437 -1.390498 -0.929957 O 3.000020 -0.406433 0.992073 H -0.806247 -1.249529 0.628717 H -1.531915 -1.414862 -0.986451 H -2.413132 1.036903 -0.674353 C -0.451320 2.844498 -0.265586 H 1.529161 1.575619 0.808809 H 0.629162 0.213671 1.487987 H -0.238700 3.407957 0.645053 H -1.403626 3.181600 -0.667485 H 0.335954 3.085627 -0.982975 Rotational constants (GHz): 1.6097100 0.5602500 0.4539400 Vibrational harmonic frequencies (cm-1): 18.2085 49.2318 57.3724 102.3802 138.3548 143.0883 169.6476 217.8353 234.8993 313.9944 333.8801 426.9027 491.5485 530.0718 576.8399 648.4850 740.8265 821.1963 851.2705 894.8226 947.4914 953.6855 994.1267 1010.2243 1058.2578 1078.7878 1088.4119 1134.8006 1215.5311 1253.3366 1279.0390 1300.8379 1335.6603 1378.2452 1404.2823 1418.2206 1436.6887 1475.5376 1484.4762 1494.0922 1525.7547 1761.7759 1778.7131 3053.6276 3091.0867 3093.1584 3107.2469 3146.1664 3157.0796 3157.8132 3187.7804 Zero-point correction (Hartree): 0.142529 isoprene1NO34OOZ.tlcmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91506598 Electronic state : 2-A Cartesian coordinates (Angs): O 3.088048 -0.982742 0.405133 O 2.272357 0.023051 0.354982 C 1.653453 0.137151 -0.952761 C 0.654116 1.252686 -0.907327 C -0.278233 1.431648 0.023952 C -0.499717 0.459082 1.158665 O -0.445488 -0.912221 0.737421 N -1.486991 -1.277559 -0.098099 O -1.337350 -2.351565 -0.588652 O -2.395120 -0.505542 -0.226470 H 2.451636 0.349359 -1.661012 H 1.221041 -0.835793 -1.182555 H 0.730851 1.988635 -1.698045 C -1.194984 2.615351 0.028418 H 0.301544 0.508597 1.892935 H -1.452912 0.646707 1.647891 H -2.230125 2.280425 -0.060881 H -0.968724 3.298577 -0.786444 H -1.111755 3.163059 0.969821 Rotational constants (GHz): 1.3505600 0.9382100 0.6565500 Vibrational harmonic frequencies (cm-1): 39.9467 62.1052 65.9737 97.0636 106.6558 140.1459 216.3775 242.3752 319.7451 333.8152 362.5595 383.6050 451.1930 525.5128 653.7186 671.8053 715.2231 812.9519 824.1990 854.8954 928.3219 966.5034 988.9138 1024.2534 1038.2249 1072.3378 1089.2786 1127.6220 1213.7888 1254.4252 1287.2448 1305.1476 1361.7383 1387.3700 1400.0042 1414.3860 1433.3085 1480.6545 1488.6903 1495.7296 1501.1744 1759.1619 1765.5246 3054.1476 3096.1325 3109.7277 3110.6649 3146.9137 3157.9034 3161.7354 3192.4317 Zero-point correction (Hartree): 0.142826 isoprene1NO34OOZ.tlcpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490262 Electronic state : 2-A Cartesian coordinates (Angs): O 3.082817 -0.580336 -0.109065 O 1.855098 -0.682183 -0.510455 C 1.102034 -1.599838 0.331092 C -0.263908 -1.742680 -0.252411 C -1.318689 -1.005855 0.081615 C -1.252624 0.089392 1.121513 O -0.105417 0.942295 1.013116 N -0.104551 1.741021 -0.123954 O 0.869845 2.409248 -0.223763 O -1.062931 1.670950 -0.842246 H 1.646640 -2.541777 0.330243 H 1.104067 -1.178946 1.334348 H -0.382307 -2.489962 -1.027822 C -2.667461 -1.196317 -0.537957 H -2.155358 0.696462 1.092617 H -1.139356 -0.320740 2.125094 H -2.669966 -2.026909 -1.239259 H -2.962349 -0.284633 -1.060626 H -3.420917 -1.388649 0.229271 Rotational constants (GHz): 1.2997800 1.0506500 0.6835500 Vibrational harmonic frequencies (cm-1): 34.7742 52.6359 89.7377 104.5157 121.8092 128.7444 215.6753 251.5587 315.1524 326.7566 364.2558 408.3586 456.9571 501.4960 607.3963 672.1275 722.5834 814.3400 826.6440 878.0172 922.1301 970.8247 983.7989 1011.5342 1053.5924 1077.1584 1094.0314 1136.7331 1209.0708 1264.6822 1280.0229 1304.2913 1356.4237 1382.1811 1399.9330 1413.5447 1432.0191 1481.6191 1489.6254 1494.4692 1510.1950 1769.5259 1773.2207 3054.1273 3095.1834 3101.6002 3110.6290 3144.3550 3154.8803 3160.2059 3188.7621 Zero-point correction (Hartree): 0.142873 isoprene1NO34OOZ.tlctt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91319649 Electronic state : 2-A Cartesian coordinates (Angs): O 1.035028 2.029265 0.572371 O -0.236003 1.824448 0.728819 C -0.954865 1.764463 -0.532332 C -1.972454 0.666405 -0.460496 C -1.749594 -0.567856 -0.018765 C -0.391314 -1.039614 0.437971 O 0.550628 -0.633315 -0.567382 N 1.879363 -0.756677 -0.191736 O 2.634059 -0.369712 -1.024783 O 2.106693 -1.232857 0.883091 H -1.436342 2.733452 -0.655217 H -0.209981 1.620998 -1.311478 H -2.976172 0.924291 -0.775291 C -2.838861 -1.591327 0.085330 H -0.115827 -0.599136 1.394665 H -0.362319 -2.124930 0.529121 H -2.613553 -2.452263 -0.547089 H -3.800909 -1.179463 -0.209446 H -2.921132 -1.961273 1.109710 Rotational constants (GHz): 1.4853300 0.9170300 0.6609600 Vibrational harmonic frequencies (cm-1): 32.5515 54.1094 78.3608 99.4701 131.0274 170.9794 204.3726 222.8820 244.5108 302.8884 364.3813 388.2878 481.7364 513.4316 636.2599 661.2581 740.6999 816.8125 829.2125 852.6705 940.7941 967.8327 989.4408 1016.2055 1048.0836 1078.6984 1098.0802 1123.9573 1207.5313 1244.5801 1278.8338 1310.1912 1355.5290 1383.9902 1392.3458 1418.5518 1440.7467 1482.8229 1487.4666 1494.2893 1511.5579 1762.3219 1769.2140 3053.6853 3092.0972 3097.1537 3106.7434 3143.3519 3155.2526 3157.7566 3191.7759 Zero-point correction (Hartree): 0.142674 isoprene1NO34OOZ.tlmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91431992 Electronic state : 2-A Cartesian coordinates (Angs): O 3.683339 -1.449643 0.234414 O 2.780796 -0.558956 0.503124 C 2.612318 0.372302 -0.604092 C 1.530957 1.341198 -0.250461 C 0.265640 1.002371 -0.017149 C -0.173282 -0.436390 -0.075236 O -1.422440 -0.575684 -0.776577 N -2.566224 -0.563986 0.007083 O -3.563931 -0.608325 -0.638811 O -2.437793 -0.517544 1.197264 H 3.571183 0.861375 -0.755641 H 2.380475 -0.231206 -1.482279 H 1.819865 2.379038 -0.144174 C -0.774188 2.010482 0.366500 H 0.509858 -1.054060 -0.652496 H -0.264863 -0.861615 0.921837 H -1.611286 1.988586 -0.333726 H -0.355897 3.013925 0.366511 H -1.174213 1.793292 1.357698 Rotational constants (GHz): 2.2361200 0.5236400 0.4691200 Vibrational harmonic frequencies (cm-1): 25.7978 43.5279 68.6666 88.7078 102.5252 117.0196 216.0294 236.6575 288.5642 353.0824 366.5860 416.3468 441.9960 514.8150 627.8679 689.6832 700.5362 799.3014 816.8739 847.2345 920.6929 969.8022 980.4632 1010.1915 1045.3487 1070.6828 1090.1583 1126.4726 1225.4559 1258.8801 1279.9522 1318.8979 1355.4773 1382.3330 1396.6669 1418.3984 1426.7429 1467.9357 1485.9849 1500.3791 1510.0545 1757.7154 1764.4476 3063.1937 3087.0556 3117.7674 3121.4383 3151.8081 3158.9006 3167.3597 3196.3405 Zero-point correction (Hartree): 0.142588 isoprene1NO34OOZ.tlmpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91702422 Electronic state : 2-A Cartesian coordinates (Angs): O 3.485687 -1.270830 0.462238 O 2.702476 -0.238643 0.428057 C 1.967272 -0.174878 -0.828797 C 1.120623 1.056624 -0.819139 C 0.072654 1.238288 -0.021763 C -0.326914 0.215127 1.004798 O -1.734978 -0.084035 0.941356 N -2.097361 -0.884419 -0.128484 O -3.274415 -1.018061 -0.234283 O -1.218864 -1.346281 -0.801801 H 2.705787 -0.162439 -1.625957 H 1.375969 -1.087715 -0.896957 H 1.399946 1.851211 -1.499821 C -0.759181 2.484691 -0.046423 H 0.246022 -0.704860 0.950628 H -0.230540 0.630321 2.007866 H -0.379798 3.193495 -0.778196 H -0.765043 2.961827 0.935699 H -1.796784 2.252786 -0.290464 Rotational constants (GHz): 1.7310500 0.6529500 0.5488100 Vibrational harmonic frequencies (cm-1): 33.7462 44.2421 71.2498 88.2894 97.5986 113.6003 180.6692 248.6988 282.9289 355.3611 374.0856 408.1249 448.5489 527.1937 625.0069 677.2266 713.4421 809.5360 823.3512 858.5578 927.0348 973.9723 980.2782 1009.4538 1040.4915 1069.0199 1095.7824 1132.3010 1223.1350 1258.6475 1280.2699 1313.0917 1350.0259 1384.8447 1397.7841 1421.7251 1427.3832 1475.3362 1485.8240 1494.2408 1514.7655 1761.3603 1769.7579 3060.4507 3097.6933 3106.3728 3115.9814 3157.9873 3159.5314 3179.1811 3195.3470 Zero-point correction (Hartree): 0.142706 isoprene1NO34OOZ.tlmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91479972 Electronic state : 2-A Cartesian coordinates (Angs): O -3.281872 -1.885562 -0.146937 O -2.643654 -0.792313 -0.425471 C -2.411061 0.001105 0.773381 C -1.701362 1.255722 0.377866 C -0.457899 1.307159 -0.091147 C 0.348058 0.060195 -0.312723 O 1.633247 0.307268 0.290350 N 2.558176 -0.698192 0.080136 O 3.615394 -0.472748 0.577804 O 2.203538 -1.650576 -0.554636 H -3.384058 0.200552 1.214840 H -1.834279 -0.624824 1.453746 H -2.264820 2.177656 0.447645 C 0.197169 2.590752 -0.501299 H -0.094340 -0.828525 0.129823 H 0.485002 -0.118377 -1.380345 H 1.076219 2.786019 0.112509 H -0.491527 3.426689 -0.407632 H 0.537935 2.530012 -1.536877 Rotational constants (GHz): 1.6291300 0.5794100 0.4553200 Vibrational harmonic frequencies (cm-1): 28.7447 40.3176 62.4549 85.7954 114.1925 144.1507 158.1208 182.3273 251.7760 313.0116 379.8817 403.2934 442.9539 512.6120 613.5747 664.8067 750.1444 821.5213 835.1611 861.8273 954.7356 980.9026 988.3013 1011.3121 1044.5487 1080.8112 1091.2568 1130.6117 1224.4002 1254.0416 1278.4760 1292.8432 1349.2332 1384.4564 1398.9856 1421.7934 1438.1863 1479.1378 1494.5965 1497.0058 1516.6207 1761.7719 1767.4147 3063.4835 3086.7396 3093.6783 3124.2133 3154.3215 3157.8956 3161.4813 3195.2370 Zero-point correction (Hartree): 0.142488 isoprene1NO34OOZ.tlptt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91351483 Electronic state : 2-A Cartesian coordinates (Angs): O -2.561509 -2.302785 -0.266543 O -2.034563 -1.147690 -0.527316 C -2.525545 -0.131145 0.391202 C -1.889913 1.176273 0.034613 C -0.590757 1.444155 0.124362 C 0.388637 0.446820 0.674278 O 1.334952 0.209911 -0.385564 N 2.377997 -0.624160 -0.029597 O 3.157910 -0.801502 -0.910015 O 2.379744 -1.059311 1.087657 H -3.606687 -0.101171 0.282103 H -2.283235 -0.475670 1.395741 H -2.548011 1.945219 -0.350589 C -0.005870 2.758545 -0.292289 H 0.920787 0.864478 1.530523 H -0.067455 -0.496630 0.959755 H -0.780241 3.448691 -0.618031 H 0.704105 2.616899 -1.107550 H 0.543180 3.210442 0.536471 Rotational constants (GHz): 1.3831600 0.6855800 0.5101300 Vibrational harmonic frequencies (cm-1): 19.3786 46.8543 67.4279 92.8729 109.2505 138.4616 157.8131 191.5902 238.5717 309.6184 381.9872 407.2461 451.0781 503.2689 644.0967 647.0033 749.0633 820.9566 840.7743 860.8920 954.8013 982.7549 992.2325 1013.4906 1049.1983 1078.8743 1092.5057 1132.9093 1224.2019 1255.8766 1279.2726 1296.4808 1352.2354 1384.9985 1398.8660 1421.6452 1439.9062 1479.8935 1495.2575 1510.6692 1512.5327 1762.2444 1769.8374 3060.5015 3082.2066 3096.3996 3119.9929 3153.6492 3159.4547 3167.3430 3194.1905 Zero-point correction (Hartree): 0.142596 isoprene1NO34OOZ.tpmmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91304366 Electronic state : 2-A Cartesian coordinates (Angs): O 4.509019 -0.906066 -0.147409 O 3.511123 -0.171125 -0.526435 C 2.512597 -0.064288 0.520058 C 1.491727 0.912514 0.049484 C 0.168574 0.779507 0.066943 C -0.517542 -0.441975 0.614759 O -1.534349 -0.914489 -0.288742 N -2.825658 -0.471315 -0.042350 O -3.598571 -0.834065 -0.869512 O -3.020984 0.194064 0.934971 H 2.133482 -1.066573 0.703955 H 3.035417 0.286063 1.410879 H 1.907655 1.843004 -0.322549 C -0.735968 1.875433 -0.415304 H 0.149035 -1.293623 0.705646 H -0.968727 -0.240445 1.584099 H -1.379375 1.518081 -1.221445 H -0.157817 2.715662 -0.791148 H -1.386297 2.223337 0.388388 Rotational constants (GHz): 2.8941100 0.4178500 0.3933500 Vibrational harmonic frequencies (cm-1): 21.6522 40.8741 56.2893 72.6472 91.8006 131.7401 203.4108 244.4549 289.3875 343.5558 378.7185 399.3755 437.1064 527.3413 585.4678 687.9112 696.9356 799.4652 815.7961 870.6001 922.1488 971.1519 988.1186 1023.5732 1052.6109 1067.9161 1091.8630 1138.1489 1215.8989 1268.9419 1289.2204 1320.8480 1346.8248 1380.3537 1406.8888 1419.3154 1426.4954 1474.1745 1488.7382 1497.2139 1504.0436 1763.6873 1776.4818 3062.5272 3084.5264 3118.2125 3120.0551 3148.0723 3159.7969 3174.7493 3178.7667 Zero-point correction (Hartree): 0.142558 isoprene1NO34OOZ.tpmtt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91397588 Electronic state : 2-A Cartesian coordinates (Angs): O 4.053055 -1.523904 -0.310254 O 3.288115 -0.511966 -0.575770 C 2.343358 -0.274426 0.498531 C 1.621958 0.986316 0.167881 C 0.311881 1.210335 0.196405 C -0.683788 0.177211 0.635738 O -1.674533 0.112869 -0.408830 N -2.742194 -0.716256 -0.120812 O -3.559441 -0.745255 -0.984393 O -2.723983 -1.295074 0.929280 H 1.709990 -1.154848 0.568736 H 2.931510 -0.182226 1.412400 H 2.273404 1.809224 -0.107553 C -0.270627 2.550352 -0.145217 H -0.258680 -0.810712 0.782931 H -1.172501 0.488393 1.560463 H -0.928923 2.471788 -1.010095 H 0.512002 3.272115 -0.364640 H -0.873838 2.927966 0.683153 Rotational constants (GHz): 1.8140000 0.4648400 0.4023300 Vibrational harmonic frequencies (cm-1): 24.1406 43.0433 53.9958 66.8066 128.3123 139.6521 160.6790 178.3246 246.9699 310.7427 350.9161 400.9042 453.9094 521.1157 587.9090 646.6371 756.4005 821.3164 824.2704 889.7194 955.8502 979.8099 992.2390 1024.9565 1049.0658 1082.0634 1091.5572 1139.5662 1216.9153 1267.2546 1286.7404 1290.1228 1341.4048 1382.3780 1409.2112 1420.9812 1437.6187 1480.4305 1491.1358 1497.8628 1512.7213 1761.6963 1782.7095 3061.5506 3084.0877 3087.6308 3122.7472 3148.5859 3161.6672 3169.8756 3176.4199 Zero-point correction (Hartree): 0.142414 isoprene1NO34OOZ.tppmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91633072 Electronic state : 2-A Cartesian coordinates (Angs): O -3.890576 -1.090226 0.201340 O -3.157147 -0.037084 0.019250 C -1.770514 -0.396945 -0.209452 C -1.043016 0.864827 -0.522733 C 0.087385 1.305505 0.019798 C 0.815533 0.585383 1.119661 O 2.101925 0.106203 0.670304 N 2.048332 -1.035731 -0.109562 O 3.099947 -1.330211 -0.578827 O 0.990203 -1.591881 -0.213853 H -1.418117 -0.920707 0.673319 H -1.756218 -1.085318 -1.055098 H -1.501535 1.461153 -1.305270 C 0.749519 2.573170 -0.434968 H 1.104741 1.284901 1.903029 H 0.258940 -0.233435 1.560856 H 0.813104 3.286452 0.389515 H 0.202167 3.035040 -1.252871 H 1.770342 2.375980 -0.766101 Rotational constants (GHz): 1.7075900 0.6122300 0.4917600 Vibrational harmonic frequencies (cm-1): 30.6064 61.7985 70.8272 77.0622 99.5063 134.1093 184.8592 242.0415 262.9576 325.0950 390.4988 408.2890 478.4952 522.6184 585.2150 672.8604 707.7305 821.1843 835.5271 872.1525 927.3187 971.6982 984.3610 1023.5303 1038.2907 1070.5824 1088.4078 1143.5455 1214.2804 1263.0315 1290.8486 1309.6587 1343.4473 1379.9274 1406.5920 1418.2794 1424.6082 1480.2271 1489.2858 1497.2424 1502.8300 1762.0517 1782.4140 3057.8305 3094.5111 3110.0201 3113.6064 3158.3096 3164.4062 3175.3224 3190.5584 Zero-point correction (Hartree): 0.142751 isoprene1NO34OOZ.ttcpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91573867 Electronic state : 2-A Cartesian coordinates (Angs): O -3.810373 -1.022220 0.057556 O -3.076370 0.016230 -0.192594 C -1.667003 -0.297124 -0.080873 C -0.925315 0.944837 -0.447860 C 0.210004 1.361192 0.100517 C 0.889559 0.565751 1.189066 O 1.030554 -0.830316 0.868750 N 1.918737 -1.082943 -0.164189 O 1.922482 -2.220748 -0.509478 O 2.564885 -0.160985 -0.575202 H -1.484867 -0.632558 0.938836 H -1.469367 -1.126482 -0.762000 H -1.373428 1.528177 -1.244879 C 0.899828 2.625600 -0.308802 H 1.865394 0.980165 1.431369 H 0.285431 0.526381 2.095567 H 0.333171 3.156576 -1.069839 H 1.895630 2.402825 -0.694646 H 1.025010 3.288299 0.550377 Rotational constants (GHz): 1.5321700 0.6742600 0.5210000 Vibrational harmonic frequencies (cm-1): 31.9643 61.5704 74.3278 92.8563 106.6071 134.2846 196.3406 222.3516 285.4138 324.4063 357.0738 410.5675 455.7321 507.9738 591.4826 668.0320 716.6813 819.4754 831.4066 874.9172 928.6207 980.5326 987.1871 1022.4656 1045.9389 1071.7058 1090.6371 1135.0363 1211.8022 1256.8176 1293.2212 1301.4872 1336.6990 1382.0499 1406.8944 1413.9706 1428.7874 1479.5852 1484.5865 1495.8862 1498.2521 1764.5546 1779.4045 3055.7069 3079.4268 3097.2266 3113.5335 3136.6612 3151.2846 3157.4557 3181.0539 Zero-point correction (Hartree): 0.142458 isoprene1NO34OOZ.ttpmt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91540617 Electronic state : 2-A Cartesian coordinates (Angs): O -3.748804 -1.155338 -0.010196 O -2.858679 -0.368514 -0.527014 C -1.968707 0.154898 0.488802 C -1.095047 1.156492 -0.187355 C 0.191723 1.388147 0.047671 C 0.971750 0.663042 1.107612 O 2.137234 0.015993 0.559696 N 1.867757 -1.163229 -0.118565 O 2.817945 -1.603686 -0.680955 O 0.753305 -1.599751 -0.054809 H -2.603030 0.603399 1.254857 H -1.425149 -0.689691 0.905265 H -1.599704 1.753184 -0.940501 C 0.968067 2.430179 -0.703599 H 1.419434 1.374886 1.801134 H 0.387833 -0.057216 1.670771 H 1.343064 3.196912 -0.022231 H 0.352039 2.909117 -1.460565 H 1.836485 1.985831 -1.191352 Rotational constants (GHz): 1.5696500 0.6559900 0.5132800 Vibrational harmonic frequencies (cm-1): 15.8820 66.6279 70.9571 77.8256 104.4827 138.1602 174.4985 233.9997 272.2844 342.9643 374.6147 387.1673 468.2529 534.9275 585.2604 677.4775 713.7680 807.6872 821.8649 875.5451 925.1615 976.0744 988.6870 1029.0534 1041.4968 1071.3126 1095.1257 1140.2908 1221.2388 1266.2792 1293.2559 1313.5002 1343.1727 1379.5576 1410.3884 1419.8242 1427.5193 1480.7366 1485.7114 1496.3241 1498.9013 1764.7044 1783.9421 3058.3095 3080.1017 3104.1162 3115.0523 3153.6799 3158.9259 3172.9055 3180.1294 Zero-point correction (Hartree): 0.142658 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.isoprene1NO34OOZ.1-6Hshift.mtt 3.917e+42 0.00 0.00 7.834e+42 50.6 TS.isoprene1NO34OOZ.1-6Hshift.mpt 2.194e+42 0.28 0.28 2.730e+42 17.6 TS.isoprene1NO34OOZ.1-6Hshift.mmt 3.081e+42 0.53 0.53 2.515e+42 16.2 TS.isoprene1NO34OOZ.1-6Hshift.ptt 4.629e+42 1.03 1.03 1.627e+42 10.5 TS.isoprene1NO34OOZ.1-6Hshift.b.mpt 2.888e+42 1.64 1.64 3.597e+41 2.32 TS.isoprene1NO34OOZ.1-6Hshift.b.mpm 2.888e+42 1.64 1.64 3.597e+41 2.32 TS.isoprene1NO34OOZ.1-6Hshift.ppt 3.031e+42 3.14 3.14 3.001e+40 0.194 TS.isoprene1NO34OOZ.1-6Hshift.b.pmt 2.564e+42 3.12 3.12 2.658e+40 0.172 TS.isoprene1NO34OOZ.1-6Hshift.a.pmp 2.087e+43 6.78 6.78 4.443e+38 0.00287 Total 1.548e+43 100 TS.isoprene1NO34OOZ.1-6Hshift.a.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86478396 Electronic state : 2-A Cartesian coordinates (Angs): O 0.446387 1.883197 1.183614 H 0.257146 0.726360 1.403777 C 0.106637 -0.553501 1.153121 O 0.316306 1.902638 -0.192745 C 1.138565 -0.920007 0.135624 C 1.526910 1.442894 -0.763808 C 1.777923 -0.027310 -0.613099 O -1.259996 -0.760767 0.895771 H 0.263224 -1.029199 2.120345 C 1.424906 -2.393661 0.055342 H 2.568350 -0.395218 -1.260574 H 2.359105 2.028183 -0.362482 H 1.426790 1.674837 -1.825938 H 2.217104 -2.599681 -0.661586 H 1.718806 -2.791863 1.028095 H 0.525938 -2.927329 -0.259858 N -1.741499 -0.282240 -0.355442 O -1.192649 -0.700123 -1.325924 O -2.684501 0.424942 -0.247812 Rotational constants (GHz): 1.3229600 1.1314800 0.8231700 Vibrational harmonic frequencies (cm-1): i2016.8323 16.6168 46.6876 59.5128 119.8387 162.3545 181.8398 245.8226 266.3986 323.6937 374.6577 431.1597 467.3634 526.3843 614.8976 640.1959 693.2259 719.6040 817.8482 842.8544 876.2223 883.2207 947.3446 994.8553 1015.7735 1062.4630 1070.3836 1085.7045 1108.9276 1141.9234 1155.2248 1203.7133 1304.6196 1339.3647 1382.2127 1400.0812 1412.4188 1416.6779 1464.2017 1479.7594 1493.0552 1544.2207 1770.1224 1794.5870 3053.8957 3054.8546 3106.4259 3111.6748 3124.6656 3148.7283 3162.8845 Zero-point correction (Hartree): 0.135918 TS.isoprene1NO34OOZ.1-6Hshift.b.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91622056 Electronic state : 2-A Cartesian coordinates (Angs): O -2.788704 -1.523815 0.703789 H 0.063643 0.444152 2.005767 C 0.215279 0.129875 0.972964 O -2.827344 -0.305566 0.262370 C -0.168796 1.238902 0.032556 C -2.019705 -0.121869 -0.938894 C -1.197317 1.120992 -0.801606 O 1.632601 -0.126831 0.945684 H -0.326767 -0.796100 0.806535 C 0.651895 2.488204 0.137459 H -1.470551 1.969204 -1.416855 H -2.721092 -0.049881 -1.767378 H -1.414605 -1.019597 -1.047651 H 0.272669 3.261771 -0.525581 H 0.645895 2.867149 1.161474 H 1.693608 2.289512 -0.118397 N 2.062961 -0.801703 -0.183623 O 3.246405 -0.907292 -0.242345 O 1.228084 -1.197861 -0.947928 Rotational constants (GHz): 1.6667451 0.7057153 0.5901675 TS.isoprene1NO34OOZ.1-6Hshift.b.mpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87342186 Electronic state : 2-A Cartesian coordinates (Angs): O 1.465817 -1.800835 0.195783 H 0.539778 -1.076537 0.420815 C -0.064310 0.023221 0.922139 O 2.283524 -1.053820 -0.606613 C 0.467862 1.158936 0.159163 C 2.743819 0.096218 0.118566 C 1.779324 1.216820 -0.128218 O -1.460516 -0.082080 1.012368 H 0.310439 -0.092389 1.936390 C -0.493404 2.212248 -0.309986 H 2.142856 2.070462 -0.686704 H 3.723733 0.329705 -0.291860 H 2.852062 -0.186643 1.167200 H 0.050144 3.066722 -0.705723 H -1.133179 1.826289 -1.105108 H -1.139948 2.543171 0.502666 N -2.101712 -0.478817 -0.173697 O -1.409034 -0.737163 -1.110584 O -3.283997 -0.497817 -0.064927 Rotational constants (GHz): 1.9006300 0.7844800 0.6442000 Vibrational harmonic frequencies (cm-1): i2059.6513 52.9418 65.5050 94.6475 136.7668 175.7179 222.0683 255.8321 294.2295 358.2216 402.3740 414.9024 465.1531 503.4318 527.9594 632.6401 659.8842 764.9768 808.3671 822.5631 848.7934 889.8669 937.8970 993.5969 1001.0481 1060.4265 1076.3543 1099.7072 1115.9927 1129.1171 1230.6352 1252.7922 1288.1297 1324.3149 1366.0348 1392.2012 1411.9668 1418.2638 1482.4637 1486.0280 1498.9012 1525.9709 1678.0844 1780.8206 3067.4413 3074.2244 3127.3482 3143.0294 3145.2068 3160.1282 3194.5147 Zero-point correction (Hartree): 0.136370 TS.isoprene1NO34OOZ.1-6Hshift.b.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87342186 Electronic state : 2-A Cartesian coordinates (Angs): O 1.465817 -1.800835 0.195784 H 0.539778 -1.076537 0.420814 C -0.064310 0.023221 0.922139 O 2.283524 -1.053821 -0.606613 C 0.467862 1.158935 0.159163 C 2.743819 0.096218 0.118565 C 1.779324 1.216820 -0.128218 O -1.460517 -0.082080 1.012368 H 0.310439 -0.092390 1.936390 C -0.493404 2.212248 -0.309985 H 2.142855 2.070463 -0.686704 H 3.723733 0.329705 -0.291862 H 2.852063 -0.186643 1.167199 H 0.050144 3.066723 -0.705720 H -1.133177 1.826290 -1.105109 H -1.139949 2.543170 0.502666 N -2.101712 -0.478817 -0.173697 O -3.283997 -0.497817 -0.064927 O -1.409034 -0.737162 -1.110584 Rotational constants (GHz): 1.9006300 0.7844800 0.6442000 Vibrational harmonic frequencies (cm-1): i2059.6507 52.9416 65.5050 94.6474 136.7666 175.7180 222.0683 255.8321 294.2296 358.2217 402.3739 414.9023 465.1530 503.4318 527.9594 632.6401 659.8842 764.9768 808.3671 822.5630 848.7934 889.8668 937.8970 993.5970 1001.0482 1060.4265 1076.3543 1099.7072 1115.9928 1129.1171 1230.6354 1252.7921 1288.1297 1324.3150 1366.0349 1392.2012 1411.9667 1418.2638 1482.4636 1486.0278 1498.9014 1525.9707 1678.0845 1780.8206 3067.4415 3074.2244 3127.3484 3143.0295 3145.2069 3160.1284 3194.5147 Zero-point correction (Hartree): 0.136370 TS.isoprene1NO34OOZ.1-6Hshift.b.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87118404 Electronic state : 2-A Cartesian coordinates (Angs): O 1.864687 -1.290018 -1.072870 H 1.011668 -0.503185 -1.276113 C -0.107744 0.229656 -0.948660 O 2.604173 -0.752776 -0.054420 C 0.407140 1.191923 0.031255 C 1.782733 -0.602260 1.117916 C 1.193004 0.776921 1.039818 O -0.822148 -0.873547 -0.433576 H -0.567894 0.632876 -1.845666 C 0.102384 2.637941 -0.217892 H 1.571047 1.516819 1.734956 H 2.463284 -0.690458 1.961210 H 1.059520 -1.415210 1.138252 H 0.583437 3.275568 0.520241 H 0.461596 2.930426 -1.206870 H -0.974303 2.805870 -0.198288 N -2.078443 -0.535984 0.105587 O -2.630158 -1.460951 0.602379 O -2.432098 0.601554 -0.004195 Rotational constants (GHz): 1.5855900 0.8532200 0.6758000 Vibrational harmonic frequencies (cm-1): i1980.6788 57.8831 74.2917 110.3069 127.3499 170.0606 212.2218 222.6585 312.0733 329.8208 366.0522 421.7202 478.8760 530.2201 605.1133 645.0499 661.2678 742.0461 808.3102 843.3322 865.7892 888.7023 952.8670 962.9471 983.8106 1071.0601 1074.9887 1087.3017 1108.5919 1129.1380 1222.4870 1245.7588 1286.5622 1343.9327 1364.7357 1391.0504 1408.9940 1428.6241 1479.2289 1489.0640 1494.4578 1497.6280 1680.5418 1774.9040 3060.9015 3105.6501 3122.5227 3155.1473 3158.2457 3161.4798 3191.2653 Zero-point correction (Hartree): 0.136478 TS.isoprene1NO34OOZ.1-6Hshift.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87531698 Electronic state : 2-A Cartesian coordinates (Angs): C -0.046952 -0.384427 -0.058738 C 0.491798 0.984011 -0.099221 C 1.786321 1.216885 0.155723 C 2.862908 0.232630 0.479889 O 2.502945 -1.138792 0.402534 O 2.011610 -1.433885 -0.839778 H 0.844450 -1.073943 -0.737003 O -1.301075 -0.556171 -0.662404 H 0.061458 -0.944797 0.866212 C -0.439203 2.085004 -0.522720 H 2.145229 2.236986 0.072606 H 3.714470 0.409672 -0.185364 H 3.209860 0.352730 1.508378 H 0.079199 3.040525 -0.525804 H -0.830426 1.898128 -1.522790 H -1.291153 2.155889 0.155241 N -2.398546 -0.382783 0.203269 O -3.440900 -0.543952 -0.338550 O -2.156642 -0.102242 1.340204 Rotational constants (GHz): 2.1154800 0.6524600 0.5715900 Vibrational harmonic frequencies (cm-1): i2181.2247 60.0451 65.7162 77.5616 139.1785 197.0778 235.9777 263.4036 292.5529 316.2114 355.4575 441.5786 452.8674 490.6993 595.9081 686.0846 737.3490 762.1166 797.8854 805.4281 827.2642 890.4362 936.5081 960.9564 991.3755 1038.9840 1064.4824 1085.7095 1131.1923 1155.5202 1205.6514 1235.3179 1292.3508 1327.6360 1384.7192 1393.3953 1416.9494 1421.8351 1461.3282 1484.9240 1502.1920 1629.7262 1700.7799 1777.9478 3042.9939 3066.9391 3099.0882 3126.1617 3147.7564 3160.7965 3178.6871 Zero-point correction (Hartree): 0.136491 TS.isoprene1NO34OOZ.1-6Hshift.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00495702 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88952273 T1 diagnostic: 0.029097 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85155153 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85978495 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87300759 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87590291 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.62924548 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60466432 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87581606 Electronic state : 2-A Cartesian coordinates (Angs): C -0.033178 -0.133447 0.811382 C 0.452741 1.090262 0.139622 C 1.720484 1.190095 -0.273109 C 2.818958 0.178211 -0.195126 O 2.477316 -1.073668 0.376265 O 1.472780 -1.658712 -0.352744 H 0.486684 -1.107350 0.099455 O -1.418933 -0.233376 1.001493 H 0.425665 -0.395751 1.761164 C -0.539960 2.196188 -0.092500 H 2.017297 2.104666 -0.775838 H 3.219645 0.010972 -1.200348 H 3.633468 0.541359 0.435094 H -0.033814 3.081493 -0.469482 H -1.292647 1.905598 -0.827073 H -1.062326 2.453478 0.829029 N -2.160266 -0.463740 -0.167822 O -3.331820 -0.425876 0.020264 O -1.547640 -0.667886 -1.172635 Rotational constants (GHz): 2.0186400 0.7508300 0.6277300 Vibrational harmonic frequencies (cm-1): i2148.5214 61.7861 67.9877 89.8956 147.5955 197.6878 230.8496 272.1564 295.0659 319.6986 365.7673 438.3015 455.7893 497.7602 611.6048 666.1889 720.3339 780.1857 803.4097 815.3743 829.0611 893.0829 935.8989 953.8746 995.0489 1044.5964 1067.4722 1080.9141 1127.4574 1153.2290 1187.9919 1231.1693 1296.2725 1324.6576 1384.1860 1395.7435 1412.3731 1419.2919 1463.7207 1485.4523 1501.8523 1621.1887 1719.0643 1778.4544 3043.9473 3067.1267 3098.9850 3125.1969 3151.1122 3158.6743 3172.5836 Zero-point correction (Hartree): 0.136592 TS.isoprene1NO34OOZ.1-6Hshift.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00555900 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89035788 T1 diagnostic: 0.028586 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85297957 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86115231 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87304329 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87611816 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63059575 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60749102 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87634594 Electronic state : 2-A Cartesian coordinates (Angs): C 0.125443 0.100971 -0.212662 C -0.876951 1.176109 -0.092202 C -2.182253 0.884027 -0.117622 C -2.840527 -0.453674 -0.233468 O -1.973171 -1.575724 -0.240116 O -1.224346 -1.596030 0.907684 H -0.302939 -0.823964 0.601147 O 1.405866 0.588552 0.076554 H 0.095122 -0.515418 -1.110010 C -0.387678 2.580541 0.125570 H -2.884197 1.701358 0.007811 H -3.558235 -0.566908 0.585631 H -3.388394 -0.538606 -1.174359 H -1.227482 3.269428 0.169919 H 0.175980 2.655053 1.055545 H 0.283504 2.888720 -0.676297 N 2.435021 -0.347195 -0.065066 O 3.500214 0.106884 0.202159 O 2.133099 -1.444574 -0.423984 Rotational constants (GHz): 1.7766800 0.7292800 0.5441900 Vibrational harmonic frequencies (cm-1): i2139.1708 46.8927 64.7181 93.2821 130.5755 199.8751 228.8542 259.9782 284.7087 307.5915 337.9548 441.1513 453.1422 485.9850 590.2988 685.0761 722.2706 771.9509 801.5034 811.9149 861.3039 928.3323 942.6362 962.8513 993.1891 1041.5605 1068.7472 1084.5951 1147.1670 1165.9520 1231.2836 1236.2492 1294.1211 1311.3793 1383.4490 1394.2295 1413.7196 1421.9315 1461.7782 1481.4748 1496.8540 1655.8281 1717.1975 1780.3960 3042.4224 3069.4192 3098.6958 3122.1897 3127.7779 3160.7114 3177.7838 Zero-point correction (Hartree): 0.136674 TS.isoprene1NO34OOZ.1-6Hshift.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87097137 Electronic state : 2-A Cartesian coordinates (Angs): C 0.107928 0.304845 0.994306 C -0.434137 1.241099 -0.008188 C -1.335334 0.847452 -0.914766 C -2.025460 -0.470890 -1.072122 O -1.787054 -1.452661 -0.078109 O -2.013476 -0.936606 1.169692 H -1.024025 -0.331072 1.388449 O 0.777264 -0.836819 0.519451 H 0.600499 0.740319 1.859476 C -0.003232 2.674716 0.119201 H -1.708849 1.595792 -1.606633 H -3.103083 -0.278320 -1.122468 H -1.729822 -0.963572 -2.000431 H -0.503927 3.301618 -0.615477 H -0.249377 3.054655 1.113039 H 1.075194 2.762619 -0.006958 N 1.996485 -0.565229 -0.127146 O 2.494512 -1.531185 -0.600782 O 2.379931 0.568675 -0.113947 Rotational constants (GHz): 1.4965700 0.9253100 0.7041600 Vibrational harmonic frequencies (cm-1): i2043.7078 47.5460 70.3519 106.2663 129.4368 171.9848 207.8257 261.0137 279.8722 324.8279 374.3481 423.5539 449.0376 529.0389 635.7223 664.9161 727.5231 739.1013 804.3181 821.9999 863.7963 887.1212 955.0302 978.9670 991.9295 1036.6984 1069.1729 1078.8395 1098.3771 1149.1449 1167.5224 1222.7444 1295.3847 1340.6204 1386.1638 1394.5009 1413.5050 1426.3585 1458.5837 1481.8145 1499.0804 1582.6369 1719.8828 1773.1790 3034.1062 3060.9797 3101.8534 3124.4095 3146.2735 3156.5725 3168.6511 Zero-point correction (Hartree): 0.136309 TS.isoprene1NO34OOZ.1-6Hshift.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87462307 Electronic state : 2-A Cartesian coordinates (Angs): C 0.077026 -0.788185 0.488312 C 1.464883 -0.877617 -0.020484 C 2.099186 0.197044 -0.490168 C 1.634665 1.618576 -0.569795 O 0.346329 1.898810 -0.053555 O 0.283827 1.527468 1.268125 H 0.087900 0.344900 1.184129 O -0.804424 -0.543196 -0.573242 H -0.267457 -1.581973 1.146283 C 2.119483 -2.225647 0.080042 H 3.123849 0.070940 -0.826199 H 2.366551 2.250656 -0.055352 H 1.579292 1.944167 -1.610277 H 3.147260 -2.191230 -0.274979 H 2.124556 -2.572380 1.115275 H 1.570663 -2.964819 -0.505658 N -2.132761 -0.311692 -0.182195 O -2.839989 -0.057456 -1.100977 O -2.382587 -0.408556 0.981487 Rotational constants (GHz): 1.5458000 0.8722300 0.6833700 Vibrational harmonic frequencies (cm-1): i2047.5951 34.8634 70.1788 87.1003 137.3758 183.5656 208.4883 257.5028 265.0377 307.8186 398.6116 411.6046 450.8580 515.0605 644.1406 658.5719 722.1323 748.3083 807.2868 830.6984 872.4721 911.5296 975.9963 993.5826 995.0159 1049.4308 1074.0144 1091.2552 1130.6773 1158.5295 1167.8396 1216.0048 1300.9387 1330.3637 1384.8083 1396.4836 1416.4620 1424.3153 1458.6487 1481.8654 1495.3220 1594.1458 1743.4052 1782.8209 3038.5535 3055.9792 3103.4643 3112.1725 3142.1048 3151.6987 3167.7582 Zero-point correction (Hartree): 0.136592 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene1NO34OOZ.ringclose5.mpt 2.065e+42 0.00 0.00 4.130e+42 73.9 TS.isoprene1NO34OOZ.ringclose5.cmt 2.198e+42 1.14 1.14 6.424e+41 11.5 TS.isoprene1NO34OOZ.ringclose5.mtt 4.888e+42 1.87 1.87 4.134e+41 7.4 TS.isoprene1NO34OOZ.ringclose5.mmt 4.460e+42 2.34 2.34 1.720e+41 3.08 TS.isoprene1NO34OOZ.ringclose5.ptt 3.395e+42 2.48 2.48 1.022e+41 1.83 TS.isoprene1NO34OOZ.ringclose5.ppt 3.374e+42 2.78 2.78 6.135e+40 1.1 TS.isoprene1NO34OOZ.ringclose5.pmm 1.961e+42 2.54 2.54 5.365e+40 0.96 TS.isoprene1NO34OOZ.ringclose5.cpt 1.829e+42 3.32 3.32 1.340e+40 0.24 Total 5.589e+42 100 TS.isoprene1NO34OOZ.ringclose5.cmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86687219 Electronic state : 2-A Cartesian coordinates (Angs): O -2.410648 -0.136788 -0.538324 O -1.774185 -1.372621 -0.486769 C -1.253884 -1.460048 0.834257 C -0.883629 -0.042469 1.183097 C -0.732899 0.828103 0.125366 C 0.082412 0.456828 -1.100456 O 1.053183 -0.565851 -0.834361 N 2.085320 -0.162318 -0.007468 O 2.802295 -1.055053 0.317169 O 2.147566 1.000784 0.281725 H -2.027903 -1.803645 1.524344 H -0.431500 -2.176541 0.812251 H -1.123549 0.339248 2.165685 C -0.970082 2.293877 0.294631 H -0.527608 0.010773 -1.877666 H 0.589877 1.341902 -1.478684 H -0.014976 2.811998 0.403367 H -1.594865 2.500431 1.159530 H -1.463909 2.690551 -0.593445 Rotational constants (GHz): 1.8106400 0.9078100 0.7444800 Vibrational harmonic frequencies (cm-1): i607.0352 44.5533 69.3567 103.9975 164.4144 167.8272 211.5726 280.2008 307.7326 334.7750 381.1666 412.7791 469.2964 529.0045 660.1588 705.7949 721.0139 758.6488 819.6174 852.2023 920.6610 924.9812 961.6281 969.1910 1014.6818 1026.7048 1051.3770 1079.8626 1092.5781 1208.5441 1247.8116 1294.2333 1331.8510 1364.1969 1379.5048 1404.2695 1419.5252 1471.9439 1479.9342 1485.6573 1490.2149 1545.3049 1756.5568 3059.1760 3059.9456 3113.2978 3115.8469 3121.8350 3163.7108 3192.0096 3210.4587 Zero-point correction (Hartree): 0.141136 TS.isoprene1NO34OOZ.ringclose5.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86323095 Electronic state : 2-A Cartesian coordinates (Angs): O -1.110099 0.720227 1.383603 O 0.007043 1.302965 0.786433 C -0.457163 1.784915 -0.470538 C -1.506580 0.788052 -0.886021 C -1.476402 -0.434766 -0.253922 C -0.220125 -1.264190 -0.093313 O 0.871419 -0.708398 -0.827468 N 1.992356 -0.358618 -0.075075 O 2.694490 0.412903 -0.649082 O 2.142263 -0.875057 0.988102 H -0.927502 2.763269 -0.349034 H 0.411676 1.867123 -1.125113 H -2.437744 1.152546 -1.297561 C -2.730304 -1.230087 -0.059041 H 0.046977 -1.382701 0.951991 H -0.406922 -2.248903 -0.525919 H -2.815393 -2.009730 -0.818678 H -3.610688 -0.594543 -0.100410 H -2.704384 -1.721406 0.914559 Rotational constants (GHz): 1.9080500 0.9182400 0.8016200 Vibrational harmonic frequencies (cm-1): i638.9662 49.9382 91.3343 91.8929 131.0805 195.0138 246.3525 268.0998 284.4212 304.8986 377.9129 394.0088 439.0971 527.6261 649.0633 705.8122 723.7692 762.8248 807.0398 849.6583 898.9763 927.1936 963.6636 984.1658 1011.8826 1031.4159 1060.5218 1079.5999 1097.4624 1200.7182 1249.8604 1301.2662 1338.3139 1366.3935 1382.7988 1409.8550 1422.7157 1475.2956 1484.7781 1488.9210 1495.3615 1549.0994 1775.9751 3060.1303 3060.3421 3081.4294 3114.6629 3120.9482 3165.4152 3174.8878 3206.5229 Zero-point correction (Hartree): 0.140974 TS.isoprene1NO34OOZ.ringclose5.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86473388 Electronic state : 2-A Cartesian coordinates (Angs): O -2.144790 0.463988 -1.106270 O -2.559984 -0.800101 -0.714962 C -2.704300 -0.739941 0.696830 C -1.633586 0.203341 1.170175 C -0.642334 0.558240 0.282405 C 0.125315 -0.449846 -0.546378 O 1.265514 -0.910008 0.214708 N 2.473998 -0.284147 -0.041074 O 3.355390 -0.690782 0.647514 O 2.511024 0.559868 -0.891369 H -3.678290 -0.320365 0.963692 H -2.640460 -1.763358 1.071385 H -1.863139 0.854293 2.003068 C 0.004086 1.905391 0.399326 H -0.445592 -1.351054 -0.728220 H 0.459510 -0.017950 -1.482830 H -0.603740 2.588672 0.986428 H 0.150526 2.323670 -0.596667 H 0.990877 1.828279 0.859552 Rotational constants (GHz): 2.4519100 0.6251200 0.6013200 Vibrational harmonic frequencies (cm-1): i608.4220 40.8502 67.3176 85.6009 133.4231 172.8319 199.4280 243.8070 272.4767 323.7701 369.3766 438.6826 463.8917 513.4036 660.4088 691.1711 724.0113 765.6094 815.7001 834.9144 912.7484 927.8064 975.3132 983.7072 1015.4163 1032.6279 1042.0586 1062.9670 1097.6096 1215.9369 1248.3520 1309.3804 1323.9826 1369.0577 1373.2849 1408.7699 1413.6940 1467.5232 1482.4454 1490.1496 1496.7347 1542.9559 1758.9896 3048.1874 3066.6633 3100.0892 3127.4148 3155.2524 3163.9996 3200.8242 3221.3931 Zero-point correction (Hartree): 0.140909 TS.isoprene1NO34OOZ.ringclose5.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00334292 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88921747 T1 diagnostic: 0.031329 E(MP2/Aug-CC-pVTZ) (Hartree): -624.84166586 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85551126 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86742295 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87628695 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64981656 E(UHF/Aug-CC-pVTZ) (Hartree): -622.62133685 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86870013 Electronic state : 2-A Cartesian coordinates (Angs): O -2.332486 0.185337 -0.763895 O -1.982133 -1.154854 -0.694287 C -1.664483 -1.406220 0.668808 C -1.057326 -0.131232 1.178497 C -0.682595 0.814684 0.251699 C 0.143994 0.502955 -0.977424 O 1.544294 0.683414 -0.665305 N 2.137913 -0.381429 -0.013594 O 3.262478 -0.163406 0.308113 O 1.486582 -1.376044 0.147896 H -2.573663 -1.613383 1.239885 H -1.008087 -2.277353 0.691482 H -1.261535 0.165286 2.198474 C -0.701627 2.269733 0.609158 H -0.024205 -0.488652 -1.373317 H -0.023157 1.254816 -1.744174 H 0.302634 2.693469 0.561426 H -1.118577 2.441295 1.598110 H -1.316459 2.799430 -0.121340 Rotational constants (GHz): 1.8793600 0.8318400 0.7039700 Vibrational harmonic frequencies (cm-1): i603.8713 59.1621 69.3934 108.8985 145.7315 156.5283 241.1007 248.5413 292.0350 318.3513 355.8154 435.0338 474.8886 520.3231 658.0491 699.7050 727.1150 758.7082 820.3978 838.2151 918.1998 925.0199 975.0593 979.6629 1016.4651 1033.9708 1048.7813 1064.2223 1099.2821 1213.2087 1249.8415 1299.9093 1322.8704 1369.5189 1374.1545 1406.9339 1414.5696 1475.7275 1483.3458 1487.5770 1494.3866 1548.3666 1757.1190 3050.2145 3059.7169 3112.2482 3119.1570 3134.9312 3161.1494 3204.7750 3228.8395 Zero-point correction (Hartree): 0.141149 TS.isoprene1NO34OOZ.ringclose5.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86540094 Electronic state : 2-A Cartesian coordinates (Angs): O -2.157193 -0.343175 -1.126228 O -2.112044 -1.422414 -0.258163 C -2.362287 -0.889358 1.034507 C -1.744400 0.481346 1.030157 C -0.893680 0.803328 -0.003734 C 0.246961 -0.079054 -0.451385 O 1.354356 0.360230 0.374489 N 2.551364 -0.260829 0.082924 O 3.454368 0.115540 0.762506 O 2.549879 -1.082168 -0.789830 H -3.437646 -0.782974 1.202361 H -1.954455 -1.596193 1.759414 H -2.251322 1.269810 1.569582 C -0.785082 2.220802 -0.474904 H 0.067464 -1.133523 -0.283966 H 0.488913 0.101849 -1.496121 H 0.216220 2.612346 -0.290866 H -1.518060 2.865797 0.002267 H -0.954666 2.242200 -1.553173 Rotational constants (GHz): 2.0456100 0.6385900 0.5819400 Vibrational harmonic frequencies (cm-1): i613.7905 51.6454 55.5640 115.2738 143.3026 150.8115 167.8810 214.8274 282.0437 315.7848 339.8119 393.9763 461.3886 515.6752 629.7172 719.9931 751.4390 766.3065 821.9686 860.0451 919.5634 957.7327 979.8165 994.0248 1017.3009 1038.1112 1054.8000 1062.5435 1094.7155 1211.8823 1245.6043 1281.3670 1321.7247 1371.7648 1374.6730 1408.0252 1427.5891 1476.4665 1483.4769 1491.1039 1513.9068 1549.2809 1756.7085 3049.1059 3062.2192 3100.1794 3120.1581 3122.5515 3164.0096 3204.6378 3207.0920 Zero-point correction (Hartree): 0.140835 TS.isoprene1NO34OOZ.ringclose5.pmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86440690 Electronic state : 2-A Cartesian coordinates (Angs): O -0.570542 -0.625094 -1.103598 O -1.002946 -1.610419 -0.234142 C -2.315812 -1.229023 0.145304 C -2.288142 0.274678 0.212846 C -1.058546 0.896489 0.173666 C 0.069008 0.518858 1.103319 O 1.327461 0.855595 0.516374 N 2.067560 -0.225579 0.020325 O 1.855027 -1.304757 0.477694 O 2.874997 0.113871 -0.783654 H -3.037062 -1.524012 -0.622116 H -2.547706 -1.752374 1.074719 H -3.170420 0.815155 -0.102526 C -0.916759 2.244791 -0.463275 H 0.002976 1.148997 1.992350 H 0.048194 -0.524493 1.395908 H -0.579403 2.987942 0.261277 H -1.848565 2.572804 -0.916735 H -0.151400 2.186731 -1.237702 Rotational constants (GHz): 1.8420200 0.9312600 0.7384100 Vibrational harmonic frequencies (cm-1): i634.7218 57.8401 69.8102 110.6764 135.7830 155.0706 236.6507 272.4530 279.4303 334.9341 362.6393 441.4677 479.0423 512.2761 645.5162 689.9997 737.4395 762.2225 803.8383 819.5885 899.3354 923.6994 961.7579 980.6896 1015.0010 1031.2418 1057.5599 1076.3721 1097.0447 1222.1289 1250.5492 1292.8516 1326.9031 1370.1739 1373.0633 1408.5383 1419.4530 1471.3926 1477.8008 1490.0089 1494.7485 1539.1715 1782.3722 3048.4697 3063.6695 3083.3619 3099.8157 3125.6427 3162.8142 3196.2626 3202.1688 Zero-point correction (Hartree): 0.140906 TS.isoprene1NO34OOZ.ringclose5.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86406042 Electronic state : 2-A Cartesian coordinates (Angs): O 1.599655 -0.743007 1.108282 O 2.315684 -1.236582 0.030146 C 2.957181 -0.106865 -0.543470 C 1.992871 1.032693 -0.346947 C 0.692969 0.726911 0.000110 C -0.116634 -0.275250 -0.784351 O -1.171485 -0.843285 0.003390 N -2.414497 -0.243303 -0.112098 O -3.227227 -0.731561 0.605220 O -2.544075 0.662101 -0.889235 H 3.878451 0.123128 -0.001773 H 3.202825 -0.362504 -1.575967 H 2.396758 2.000830 -0.084061 C -0.092549 1.671706 0.856713 H -0.545659 0.211864 -1.657542 H 0.486185 -1.122783 -1.091983 H -0.855103 2.187663 0.271298 H 0.556265 2.402466 1.331634 H -0.601687 1.105972 1.638320 Rotational constants (GHz): 2.4969500 0.6635200 0.6129500 Vibrational harmonic frequencies (cm-1): i624.4862 48.5964 67.3123 77.9446 131.9469 185.3713 215.3715 257.1269 283.4917 337.2220 366.0682 444.5997 476.3153 508.9815 666.4270 686.2564 740.6305 756.6746 809.1464 817.9345 917.7775 921.9394 962.9321 975.4257 1014.7185 1028.5676 1071.3073 1076.4030 1083.2198 1222.4649 1248.8775 1314.2279 1332.5702 1369.7247 1376.4429 1404.6919 1417.2948 1470.5401 1482.8963 1487.2310 1497.2752 1538.5935 1759.3938 3050.8255 3066.0897 3099.4932 3119.2067 3128.2223 3165.3735 3181.7136 3204.8359 Zero-point correction (Hartree): 0.140945 TS.isoprene1NO34OOZ.ringclose5.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86458318 Electronic state : 2-A Cartesian coordinates (Angs): O 1.374668 -0.351755 1.327762 O 1.726972 -1.456530 0.570850 C 2.685932 -0.981263 -0.362333 C 2.257693 0.425917 -0.682799 C 0.989331 0.815107 -0.301134 C -0.221368 0.010036 -0.680542 O -1.251740 0.338634 0.264236 N -2.469107 -0.242304 -0.014649 O -3.317681 0.044166 0.769128 O -2.538561 -0.947041 -0.983363 H 3.677834 -0.944134 0.096035 H 2.702767 -1.684225 -1.197253 H 3.025023 1.176742 -0.812179 C 0.720891 2.241901 0.068676 H -0.549287 0.322843 -1.674192 H -0.033150 -1.058166 -0.678095 H -0.022482 2.686203 -0.595149 H 1.631697 2.834578 0.046465 H 0.307200 2.272304 1.076799 Rotational constants (GHz): 2.0893500 0.6769600 0.6102000 Vibrational harmonic frequencies (cm-1): i637.7238 54.2226 60.1282 105.8842 153.5820 161.5614 185.3433 234.9886 281.0431 337.3828 360.2961 381.7336 471.3769 514.9242 632.1884 721.6346 756.3590 770.6131 821.7093 846.6244 922.8880 963.3846 972.3743 982.8634 1013.7538 1032.1371 1065.8600 1078.3012 1101.2931 1225.4740 1249.1203 1287.1659 1324.3262 1370.9424 1379.3358 1411.2947 1430.5664 1472.1590 1480.6127 1493.0313 1505.1472 1540.6444 1757.6109 3051.7485 3066.1401 3078.2178 3101.3870 3129.0551 3164.3121 3180.8276 3204.8508 Zero-point correction (Hartree): 0.140992 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------- TS.isoprene1NO34OOZ.1-6Hshift_CH3.b.pmm 7.960e+41 0.00 0.00 7.960e+41 100 Total 7.960e+41 100 TS.isoprene1NO34OOZ.1-6Hshift_CH3.b.pmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83303946 Electronic state : 2-A Cartesian coordinates (Angs): O 1.171441 -0.940110 1.477576 H 1.278902 0.384935 1.397086 C 1.655740 1.515819 0.794185 O 0.437290 -1.341741 0.413813 C 1.271727 0.939768 -0.453829 C 1.205133 -1.414453 -0.849709 C 1.980613 -0.151648 -0.875725 H 1.097469 2.357512 1.188460 H 2.710767 1.488234 1.049316 H 3.011548 -0.220892 -0.549229 H 1.838978 -2.298057 -0.821178 H 0.413135 -1.536305 -1.586013 C -0.122101 1.212315 -0.962960 O -1.104607 1.117749 0.079929 N -1.937865 -0.000521 0.034676 O -1.974069 -0.637710 -0.978231 O -2.550544 -0.148270 1.038757 H -0.177469 2.249638 -1.295119 H -0.391014 0.568443 -1.792573 Rotational constants (GHz): 1.7235300 0.9630100 0.8794600 Vibrational harmonic frequencies (cm-1): i2283.8502 63.4182 77.7468 108.8450 141.7870 241.4430 266.5381 317.1467 378.8286 394.1188 415.8357 469.3187 488.9698 560.8705 624.9169 666.4919 675.4526 725.8615 803.9717 817.3111 855.4148 887.0269 913.2998 975.8387 992.3575 1013.8586 1046.0322 1065.9888 1078.4361 1138.1692 1235.0603 1273.9865 1312.3266 1326.8793 1333.7547 1355.4002 1399.7187 1420.6215 1475.4708 1484.4707 1490.7053 1504.7650 1559.0875 1777.0369 3094.0292 3104.9443 3126.7022 3160.1171 3178.5407 3187.4047 3219.1612 Zero-point correction (Hartree): 0.137204 ################################################################################# E-1-NO3-isoprene-4-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- isoprene1NO34OOE.tpmpc 5.081e+44 0.68 0.68 3.219e+44 16.1 isoprene1NO34OOE.ppmpc 1.586e+44 0.54 0.54 1.276e+44 6.37 isoprene1NO34OOE.tpctc 7.585e+44 1.48 1.48 1.251e+44 6.25 isoprene1NO34OOE.pmcpc 4.338e+43 0.00 0.00 8.676e+43 4.33 isoprene1NO34OOE.pmpmc 6.845e+43 0.31 0.31 8.176e+43 4.08 isoprene1NO34OOE.tpmtc 1.862e+44 0.91 0.91 7.952e+43 3.97 isoprene1NO34OOE.tpcmc 9.300e+43 0.52 0.52 7.730e+43 3.86 isoprene1NO34OOE.ppptc 1.468e+44 0.84 0.84 7.111e+43 3.55 isoprene1NO34OOE.ppmtc 1.037e+44 0.65 0.65 6.885e+43 3.44 isoprene1NO34OOE.pmptc 8.262e+43 0.56 0.56 6.383e+43 3.19 isoprene1NO34OOE.pccmc 1.517e+44 0.97 0.97 5.865e+43 2.93 isoprene1NO34OOE.tpptc 2.059e+44 1.18 1.18 5.569e+43 2.78 isoprene1NO34OOE.tlmpc 1.932e+44 1.19 1.19 5.218e+43 2.61 isoprene1NO34OOE.tlpmc 1.031e+44 0.82 0.82 5.200e+43 2.6 isoprene1NO34OOE.tpcpc 1.637e+44 1.10 1.10 5.089e+43 2.54 isoprene1NO34OOE.tlptc 1.432e+44 1.06 1.06 4.742e+43 2.37 isoprene1NO34OOE.pcpmc 1.118e+44 0.94 0.94 4.587e+43 2.29 isoprene1NO34OOE.tppmc 1.717e+44 1.19 1.19 4.578e+43 2.29 isoprene1NO34OOE.pppmc 1.116e+44 0.94 0.94 4.572e+43 2.28 isoprene1NO34OOE.pmmpc 8.899e+43 0.83 0.83 4.347e+43 2.17 isoprene1NO34OOE.ppcmc 8.155e+43 0.79 0.79 4.280e+43 2.14 isoprene1NO34OOE.pcmpc 1.123e+44 1.10 1.10 3.510e+43 1.75 isoprene1NO34OOE.plcmc 7.092e+43 0.85 0.85 3.365e+43 1.68 isoprene1NO34OOE.pmctc 6.408e+43 0.81 0.81 3.279e+43 1.64 isoprene1NO34OOE.tlctc 1.213e+44 1.19 1.19 3.278e+43 1.64 isoprene1NO34OOE.tlmtc 1.179e+44 1.24 1.24 2.899e+43 1.45 isoprene1NO34OOE.ppcpc 8.351e+43 1.07 1.07 2.752e+43 1.37 isoprene1NO34OOE.pmcmc 3.196e+43 0.58 0.58 2.416e+43 1.21 isoprene1NO34OOE.pmmtc 5.730e+43 0.96 0.96 2.259e+43 1.13 isoprene1NO34OOE.tpppc 1.999e+44 1.82 1.82 1.858e+43 0.928 isoprene1NO34OOE.ppctc 1.217e+44 1.56 1.56 1.757e+43 0.877 isoprene1NO34OOE.pccpc 9.188e+43 1.48 1.48 1.512e+43 0.755 isoprene1NO34OOE.pcctc 1.122e+44 1.72 1.72 1.224e+43 0.611 isoprene1NO34OOE.ppmmc 5.945e+43 1.43 1.43 1.061e+43 0.53 isoprene1NO34OOE.tlppc 9.906e+43 1.78 1.78 9.726e+42 0.486 isoprene1NO34OOE.tpmmc 8.675e+43 1.72 1.72 9.465e+42 0.473 isoprene1NO34OOE.pmppc 4.424e+43 1.38 1.38 8.675e+42 0.433 isoprene1NO34OOE.pmmmc 5.230e+43 1.58 1.58 7.287e+42 0.364 isoprene1NO34OOE.ppppc 5.613e+43 1.63 1.63 7.121e+42 0.356 isoprene1NO34OOE.tlmmc 7.423e+43 2.07 2.07 4.486e+42 0.224 Total 2.003e+45 100 isoprene1NO34OOE.pccmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91569815 Electronic state : 2-A Cartesian coordinates (Angs): O -3.310132 -1.176660 -0.824396 O -3.182918 -0.325742 0.146208 C -2.002606 -0.607771 0.945294 C -0.739931 -0.361353 0.178785 C -0.281791 0.849841 -0.113553 C 0.985504 1.042384 -0.900597 O 1.779602 -0.137530 -1.017967 N 2.469445 -0.472318 0.141539 O 2.462316 0.317021 1.041198 O 3.000939 -1.533980 0.072428 H -2.108768 0.052587 1.803388 H -2.080810 -1.642589 1.269025 H -0.200069 -1.234087 -0.165324 C -0.946459 2.141288 0.252277 H 0.757130 1.287594 -1.938470 H 1.581435 1.850910 -0.478770 H -1.924120 1.994958 0.701696 H -1.081992 2.759841 -0.637649 H -0.315674 2.705804 0.942334 Rotational constants (GHz): 1.9804900 0.5696700 0.5121500 Vibrational harmonic frequencies (cm-1): 17.9222 46.7368 60.3172 71.3900 85.2545 127.0249 156.1983 237.9277 279.4127 364.1687 373.1214 433.7675 456.0702 530.2171 646.1229 672.3464 717.5935 806.4450 820.9003 864.4482 923.9665 944.0420 979.9421 997.8577 1026.3673 1078.5321 1112.5230 1134.4207 1228.5098 1244.7955 1308.7996 1312.8303 1350.9820 1379.2757 1396.0063 1418.1921 1438.8073 1479.5093 1482.1867 1485.8694 1509.1073 1767.6192 1771.1416 3056.0568 3089.6904 3106.5936 3108.1490 3134.0049 3161.7678 3172.9708 3204.1497 Zero-point correction (Hartree): 0.142550 isoprene1NO34OOE.pccpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91488091 Electronic state : 2-A Cartesian coordinates (Angs): O 2.220593 -1.818931 0.674810 O 2.760461 -0.716922 0.253426 C 2.196544 -0.305685 -1.019077 C 0.761470 0.105407 -0.890763 C 0.358916 1.129893 -0.149321 C -1.093369 1.495370 -0.021183 O -1.983923 0.555692 -0.618304 N -2.191981 -0.594889 0.140332 O -1.750429 -0.615924 1.250570 O -2.815073 -1.422247 -0.444348 H 2.842007 0.514464 -1.330834 H 2.315144 -1.141627 -1.703745 H 0.032452 -0.495318 -1.418653 C 1.261087 2.014387 0.655415 H -1.359510 1.650205 1.023961 H -1.302074 2.416192 -0.567657 H 2.304469 1.914295 0.368387 H 1.182313 1.755298 1.713347 H 0.968155 3.061138 0.553215 Rotational constants (GHz): 1.6333300 0.7092500 0.5881800 Vibrational harmonic frequencies (cm-1): 23.7254 41.8120 65.4552 69.3224 92.1323 140.2252 179.9290 232.3772 284.0207 349.2715 388.0836 406.7155 468.0874 527.3865 648.9482 687.0217 710.9237 806.3707 818.1812 854.9949 918.0307 946.0011 984.7508 993.1203 1032.0869 1079.0815 1113.2433 1128.7897 1228.6971 1239.6684 1310.0444 1313.3245 1351.6413 1380.0847 1394.9368 1418.2396 1437.9996 1477.5980 1479.9652 1490.3085 1502.7857 1772.2938 1773.2912 3057.1369 3085.9699 3098.4625 3110.9318 3130.3523 3155.6571 3163.0380 3204.6736 Zero-point correction (Hartree): 0.142539 isoprene1NO34OOE.pcctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91438386 Electronic state : 2-A Cartesian coordinates (Angs): O 3.187410 -1.232661 1.138067 O 3.362028 -0.287581 0.266894 C 2.559962 -0.509744 -0.923010 C 1.093031 -0.372379 -0.648016 C 0.535036 0.757775 -0.229837 C -0.927814 0.878815 0.074349 O -1.564762 -0.377040 -0.172896 N -2.923862 -0.377826 0.073418 O -3.417140 0.643846 0.461013 O -3.436908 -1.429314 -0.141008 H 2.929111 0.239148 -1.622480 H 2.807107 -1.502568 -1.289977 H 0.485177 -1.256038 -0.776732 C 1.281947 2.031857 0.034199 H -1.078253 1.165432 1.116961 H -1.384203 1.647066 -0.552416 H 2.282041 2.016971 -0.390341 H 1.385882 2.189770 1.109577 H 0.742167 2.889063 -0.371190 Rotational constants (GHz): 2.3535100 0.4672500 0.4223800 Vibrational harmonic frequencies (cm-1): 30.6915 45.6207 51.6814 83.1976 117.5142 127.4428 162.8343 175.3498 262.4491 281.0381 362.7660 394.8639 467.9446 525.3811 639.9869 673.9986 755.6594 821.7261 843.6038 851.2668 943.8794 965.4710 990.4333 1001.1395 1029.1970 1088.5160 1108.0690 1135.5763 1229.5573 1241.4780 1283.8857 1313.9265 1356.0858 1378.7067 1394.4535 1423.3730 1443.8030 1479.7164 1489.4207 1501.1762 1506.4163 1760.1916 1771.7896 3060.9186 3069.7071 3099.9839 3109.8116 3115.7113 3157.8986 3165.6001 3228.7110 Zero-point correction (Hartree): 0.142430 isoprene1NO34OOE.pcmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91556699 Electronic state : 2-A Cartesian coordinates (Angs): O -3.774787 0.112237 0.754202 O -3.278382 -0.055678 -0.432359 C -2.230976 0.910190 -0.707319 C -1.030509 0.695866 0.164128 C -0.300496 -0.413823 0.157271 C 0.835592 -0.553501 1.129552 O 2.090445 -0.788645 0.458931 N 2.666132 0.342711 -0.098352 O 2.167035 1.403214 0.148234 O 3.622904 0.097005 -0.761861 H -2.010458 0.758175 -1.762988 H -2.662820 1.897334 -0.563551 H -0.767797 1.497074 0.843228 C -0.550001 -1.601815 -0.721670 H 0.924144 0.305471 1.788185 H 0.728497 -1.460788 1.723935 H -1.252598 -1.385476 -1.522170 H -0.965823 -2.420774 -0.130345 H 0.384567 -1.956558 -1.156783 Rotational constants (GHz): 2.7540700 0.4940000 0.4715100 Vibrational harmonic frequencies (cm-1): 24.9801 39.2572 58.7070 79.9721 82.8780 129.9995 173.7393 225.3616 291.3531 296.5549 423.8651 430.7894 465.0802 538.4087 660.2403 666.4673 702.1297 817.1628 822.0253 870.7989 925.6118 949.1233 971.7085 990.2440 1050.0262 1064.8437 1076.9091 1135.3083 1235.7420 1243.2159 1295.5114 1313.2368 1367.5314 1378.6093 1396.4588 1416.5141 1432.2244 1475.8034 1487.4261 1490.3786 1502.2021 1762.6130 1769.7338 3060.9742 3100.8820 3101.9140 3119.2558 3158.0632 3164.6179 3167.1179 3199.3973 Zero-point correction (Hartree): 0.142620 isoprene1NO34OOE.pcpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91581693 Electronic state : 2-A Cartesian coordinates (Angs): O -3.452438 -1.418610 0.349730 O -3.033500 -0.727652 -0.664502 C -2.499011 0.549930 -0.241366 C -1.193697 0.353712 0.453273 C -0.086650 1.065208 0.271909 C 1.111394 0.768943 1.130788 O 2.274860 0.451985 0.341728 N 2.291768 -0.840500 -0.166251 O 1.447259 -1.599181 0.211921 O 3.187373 -1.025502 -0.927569 H -2.420619 1.129156 -1.156621 H -3.244172 0.995022 0.418663 H -1.195844 -0.449709 1.182555 C 0.097763 2.199150 -0.692904 H 1.441031 1.663225 1.660055 H 0.920419 -0.026943 1.844649 H -0.734908 2.312131 -1.380503 H 1.006889 2.051543 -1.276323 H 0.217600 3.139090 -0.149399 Rotational constants (GHz): 1.7848300 0.5722600 0.4862400 Vibrational harmonic frequencies (cm-1): 23.0028 47.3663 63.6816 69.8711 99.5827 120.5320 172.4518 227.7421 280.3566 346.8985 355.3966 441.2090 472.6468 555.5853 593.2703 662.3270 701.8068 820.3528 836.0960 883.7974 926.3386 948.1136 973.9098 1014.6052 1048.4839 1062.1390 1079.8108 1145.4479 1227.6200 1258.4311 1299.4049 1303.4537 1352.7679 1371.8286 1411.3448 1418.1177 1432.9987 1475.4641 1482.4910 1490.8148 1498.7189 1765.9182 1779.8499 3062.1817 3089.5574 3096.9705 3118.4041 3164.4815 3166.4577 3175.9683 3183.9778 Zero-point correction (Hartree): 0.142613 isoprene1NO34OOE.plcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91579623 Electronic state : 2-A Cartesian coordinates (Angs): O -3.783966 -1.054660 0.440066 O -2.521908 -0.761193 0.436716 C -2.054190 -0.473858 -0.911396 C -0.618514 -0.066276 -0.838619 C -0.206511 1.036954 -0.225129 C 1.247584 1.408492 -0.147948 O 2.131506 0.407516 -0.648163 N 2.351091 -0.651443 0.229298 O 1.923367 -0.550555 1.340973 O 2.967140 -1.539086 -0.268091 H -2.197352 -1.379167 -1.496088 H -2.703380 0.309083 -1.302326 H 0.105622 -0.729427 -1.293928 C -1.101454 2.022172 0.462199 H 1.452798 2.264363 -0.792500 H 1.522875 1.674805 0.872029 H -1.013093 1.908069 1.544436 H -2.147096 1.886364 0.199697 H -0.808618 3.044935 0.216943 Rotational constants (GHz): 1.8827900 0.5827700 0.5122700 Vibrational harmonic frequencies (cm-1): 34.3148 57.7463 62.9362 67.8363 90.6522 119.1517 162.1672 228.0672 293.9626 343.4427 392.4727 395.5690 460.8407 499.8956 634.3484 681.4177 710.2587 812.9913 820.1089 850.8024 921.7073 978.3731 992.3284 1006.4074 1019.7242 1080.1903 1112.8665 1128.0586 1221.2796 1261.2311 1283.8787 1312.7054 1350.2184 1379.5825 1398.4052 1418.6405 1439.8608 1478.0144 1481.3823 1490.1383 1509.4847 1771.0190 1772.2434 3058.7905 3087.8397 3093.0980 3112.4315 3131.9315 3152.2397 3166.3456 3200.9428 Zero-point correction (Hartree): 0.142455 isoprene1NO34OOE.pmcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91672371 Electronic state : 2-A Cartesian coordinates (Angs): O -2.589225 -0.850838 1.133888 O -2.492511 -1.434094 -0.018673 C -2.142990 -0.480462 -1.063052 C -0.737152 -0.005132 -0.916349 C -0.368468 1.078168 -0.241053 C 1.080038 1.470701 -0.126951 O 1.993486 0.503035 -0.639382 N 2.210178 -0.581781 0.206840 O 1.749835 -0.528222 1.308528 O 2.858106 -1.439152 -0.303382 H -2.281934 -1.045794 -1.981438 H -2.876639 0.319703 -1.010903 H 0.023627 -0.622043 -1.379079 C -1.270610 2.026305 0.486297 H 1.282066 2.349881 -0.740272 H 1.330416 1.709355 0.906078 H -2.319616 1.870706 0.258639 H -1.005748 3.060491 0.255905 H -1.145861 1.886866 1.562000 Rotational constants (GHz): 1.6645100 0.6887400 0.5955100 Vibrational harmonic frequencies (cm-1): 34.2664 58.7952 67.7578 86.1418 95.4346 155.2534 181.9524 242.7638 325.0772 361.3833 389.5264 404.7362 467.6994 552.0483 599.6680 675.8522 707.6055 809.6660 818.9381 869.8640 917.9596 936.2894 985.0803 1001.0024 1037.9729 1080.5346 1113.3409 1132.9050 1223.4766 1253.0199 1298.4897 1314.4004 1358.8863 1380.1260 1399.2754 1420.3099 1439.2725 1477.5064 1481.1097 1485.2189 1508.0272 1770.9108 1772.2319 3058.2216 3089.0441 3110.1445 3114.3717 3133.9312 3166.8543 3186.7133 3193.5663 Zero-point correction (Hartree): 0.142943 isoprene1NO34OOE.pmcpc ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04720954 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93757778 T1 diagnostic: 0.024966 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90095014 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91338714 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90919612 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91934503 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68759530 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67797285 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91753888 Electronic state : 2-A Cartesian coordinates (Angs): O 3.461856 -0.090466 -0.659528 O 3.009168 -1.198910 -0.164901 C 1.939744 -0.950456 0.792816 C 0.701527 -0.478748 0.109464 C 0.330295 0.792010 0.001010 C -0.935201 1.172966 -0.719682 O -1.793045 0.072354 -1.018596 N -2.500625 -0.408913 0.076646 O -2.451167 0.221340 1.092688 O -3.088771 -1.415503 -0.159822 H 1.792205 -1.918312 1.266528 H 2.327261 -0.242561 1.520273 H 0.087482 -1.248205 -0.343446 C 1.069328 1.985774 0.522308 H -1.483331 1.929893 -0.159938 H -0.701146 1.575993 -1.705725 H 2.065891 1.741219 0.873139 H 0.502084 2.455104 1.329026 H 1.175452 2.729456 -0.270601 Rotational constants (GHz): 2.0926400 0.5689300 0.5108200 Vibrational harmonic frequencies (cm-1): 37.6725 58.2966 69.1815 74.4771 87.6863 138.8942 163.6836 235.7499 325.0934 363.7812 380.4918 420.6923 462.6091 552.1362 600.4852 672.0783 712.2606 800.4601 821.6066 885.5967 922.0389 936.0696 986.5912 999.4171 1036.9130 1079.4716 1112.4229 1134.4243 1225.0308 1251.3548 1297.2471 1311.4529 1355.5935 1378.7118 1398.6348 1417.9424 1439.7887 1477.7190 1480.3270 1486.9720 1513.8445 1767.5825 1776.8348 3056.8153 3089.8989 3106.0532 3114.6338 3134.9830 3167.3718 3188.6143 3191.8447 Zero-point correction (Hartree): 0.142840 isoprene1NO34OOE.pmctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91615445 Electronic state : 2-A Cartesian coordinates (Angs): O -3.334773 -0.109195 1.185480 O -3.236274 -1.113895 0.374036 C -2.530284 -0.740542 -0.845177 C -1.083041 -0.496545 -0.579147 C -0.550532 0.693619 -0.319527 C 0.912863 0.867739 -0.033078 O 1.569945 -0.399061 -0.123036 N 2.927432 -0.349361 0.127443 O 3.404058 0.719190 0.388272 O 3.456384 -1.411763 0.046100 H -2.677777 -1.598909 -1.496266 H -3.049588 0.121579 -1.254666 H -0.446983 -1.371041 -0.571752 C -1.285149 1.998839 -0.244403 H 1.360607 1.560082 -0.748251 H 1.055556 1.281477 0.966791 H -2.335028 1.902978 -0.497054 H -0.823839 2.737371 -0.902822 H -1.232840 2.391121 0.773094 Rotational constants (GHz): 2.3911100 0.4670100 0.4229800 Vibrational harmonic frequencies (cm-1): 40.3783 44.5641 58.8767 91.8838 112.5239 137.5934 164.4742 182.2433 264.3537 331.6657 362.8623 389.4371 469.6043 557.2272 602.6623 644.6624 753.6300 821.1767 833.3387 886.2622 932.7188 965.7830 991.9678 1007.0978 1036.9113 1090.2023 1106.6523 1140.4875 1224.5310 1252.3917 1287.0211 1294.5429 1361.6427 1378.4086 1400.9661 1425.8407 1444.1637 1481.4475 1482.9068 1504.7644 1512.0118 1760.3946 1773.7062 3061.5804 3072.4099 3110.3469 3114.4990 3115.7186 3167.8001 3193.7941 3214.4169 Zero-point correction (Hartree): 0.142742 isoprene1NO34OOE.pmmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91508473 Electronic state : 2-A Cartesian coordinates (Angs): O 2.889008 1.568437 -0.200528 O 3.513501 0.457056 -0.434162 C 2.904351 -0.648638 0.289701 C 1.580454 -1.008868 -0.295311 C 0.395896 -0.617549 0.168367 C -0.839182 -1.139604 -0.515043 O -1.700204 -0.068269 -0.946008 N -2.735536 0.268583 -0.088357 O -2.879024 -0.377258 0.911447 O -3.372675 1.192701 -0.480506 H 3.624598 -1.456123 0.177187 H 2.847828 -0.351136 1.332959 H 1.613190 -1.629908 -1.183627 C 0.159863 0.287746 1.337054 H -0.591034 -1.658813 -1.437327 H -1.401226 -1.805101 0.136742 H -0.386689 1.173485 1.006426 H 1.083780 0.635652 1.786186 H -0.454854 -0.208020 2.089397 Rotational constants (GHz): 2.5810200 0.4852700 0.4651600 Vibrational harmonic frequencies (cm-1): 28.7748 54.9040 63.1475 83.4878 84.2036 152.4438 204.9442 234.6034 303.6219 331.7728 380.1062 431.8021 471.9442 567.6735 599.4036 670.8362 690.3344 813.7735 820.1041 880.7882 917.9011 938.6761 987.6340 1007.0095 1050.6573 1058.7546 1082.8981 1134.9944 1230.2857 1258.7294 1300.1258 1302.9926 1365.6343 1375.7251 1403.0374 1415.6724 1438.0763 1470.4600 1482.9511 1487.1039 1511.0623 1762.1250 1765.6773 3066.3089 3109.6676 3114.2216 3118.7296 3163.2788 3166.2023 3180.8746 3189.6072 Zero-point correction (Hartree): 0.142900 isoprene1NO34OOE.pmmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620070 Electronic state : 2-A Cartesian coordinates (Angs): O -2.259036 -1.340487 1.021318 O -2.797585 -1.151218 -0.141999 C -2.625435 0.225084 -0.581786 C -1.200936 0.503346 -0.926109 C -0.314573 1.086368 -0.124135 C 1.077125 1.328870 -0.641366 O 2.075188 0.690812 0.177390 N 2.211417 -0.674570 -0.040784 O 1.613364 -1.154163 -0.960056 O 2.944229 -1.195376 0.737699 H -3.270745 0.298224 -1.454423 H -3.007669 0.861253 0.211835 H -0.872934 0.164299 -1.902170 C -0.553472 1.553483 1.278945 H 1.194188 1.018374 -1.675599 H 1.347109 2.380402 -0.542436 H -1.546037 1.307460 1.640634 H -0.396564 2.631960 1.352036 H 0.167196 1.080566 1.947501 Rotational constants (GHz): 1.7403400 0.6590900 0.5858000 Vibrational harmonic frequencies (cm-1): 27.5130 41.8411 53.2379 74.7408 91.7545 138.5093 167.1373 242.7631 307.9807 345.1160 379.2165 434.7324 477.5118 567.2163 600.6154 661.8158 699.8192 818.7569 824.8588 881.6008 920.0875 944.3271 981.0083 1009.3058 1055.0078 1062.9749 1073.3078 1140.8676 1228.2413 1256.1071 1296.8802 1298.8303 1366.7518 1375.4228 1403.7487 1417.3267 1436.1449 1473.6703 1485.6963 1488.6243 1511.1328 1767.7110 1771.9346 3062.1118 3097.8168 3113.1204 3116.5173 3164.7020 3166.0951 3184.8638 3188.8288 Zero-point correction (Hartree): 0.142832 isoprene1NO34OOE.pmmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91600225 Electronic state : 2-A Cartesian coordinates (Angs): O 3.025662 1.465386 -0.354403 O 3.472022 0.344699 -0.827951 C 2.968924 -0.785924 -0.062132 C 1.511440 -0.992721 -0.304339 C 0.529564 -0.519989 0.459363 C -0.885286 -0.874795 0.102295 O -1.595563 0.372858 -0.023141 N -2.950138 0.228476 -0.247807 O -3.379957 -0.888091 -0.334908 O -3.526436 1.266074 -0.330071 H 3.558978 -1.624417 -0.424968 H 3.207860 -0.592456 0.979982 H 1.254975 -1.557483 -1.193118 C 0.683975 0.325009 1.685358 H -0.949572 -1.424770 -0.833741 H -1.350847 -1.460288 0.896668 H 1.719425 0.444738 1.985700 H 0.112749 -0.100748 2.512605 H 0.279862 1.319208 1.492038 Rotational constants (GHz): 2.6106300 0.4446100 0.4256000 Vibrational harmonic frequencies (cm-1): 37.4522 48.9775 66.4536 71.4797 119.8930 142.2238 171.8598 200.6591 277.2112 302.1502 368.2959 412.2903 480.7824 568.3391 604.3977 635.6873 748.8213 822.0643 841.8487 883.4039 938.5783 957.0527 994.0102 1012.1962 1053.9807 1070.6052 1086.8347 1134.9725 1229.9392 1258.0891 1269.3068 1298.2377 1367.8189 1375.9948 1403.7133 1427.2047 1438.3630 1476.6262 1483.2768 1508.1222 1508.2903 1759.8583 1769.9908 3065.7539 3079.4512 3115.0196 3122.1299 3148.3112 3167.2142 3184.0486 3188.2810 Zero-point correction (Hartree): 0.142836 isoprene1NO34OOE.pmpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91708341 Electronic state : 2-A Cartesian coordinates (Angs): O -3.580520 0.625624 0.222968 O -3.456669 -0.659167 0.110209 C -2.238033 -1.009069 -0.606658 C -1.030144 -0.705510 0.213965 C -0.312273 0.411694 0.143904 C 0.832842 0.592709 1.102188 O 2.081530 0.812097 0.415772 N 2.662300 -0.334573 -0.103755 O 2.171688 -1.388889 0.183253 O 3.614102 -0.106439 -0.780460 H -2.343441 -2.076134 -0.787584 H -2.263213 -0.471714 -1.550558 H -0.744852 -1.460220 0.937810 C -0.548037 1.569002 -0.777330 H 0.721707 1.520747 1.662807 H 0.932880 -0.240575 1.791400 H -1.335107 1.381197 -1.499688 H 0.370528 1.826643 -1.305763 H -0.841779 2.443304 -0.192493 Rotational constants (GHz): 2.7202800 0.5027000 0.4675200 Vibrational harmonic frequencies (cm-1): 28.2541 47.2343 65.3043 77.3690 87.4697 139.5663 161.9672 257.4674 281.6306 329.3893 427.3521 429.5623 469.2839 567.7452 591.2290 672.3566 707.8138 797.8220 821.6881 887.6074 923.5130 944.1767 980.0978 1009.3376 1051.8037 1063.9126 1072.4414 1141.9149 1228.0239 1258.1710 1294.5172 1296.8142 1367.8872 1376.8106 1403.1851 1416.7070 1436.7792 1476.4439 1483.6858 1487.9752 1507.7582 1762.9391 1770.6955 3064.7097 3100.9729 3116.3628 3118.2846 3166.8328 3168.3926 3184.3988 3189.2763 Zero-point correction (Hartree): 0.142871 isoprene1NO34OOE.pmppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91551231 Electronic state : 2-A Cartesian coordinates (Angs): O 3.304279 1.198612 -0.478715 O 3.709781 0.000697 -0.196243 C 2.772308 -0.675447 0.689348 C 1.503467 -1.001670 -0.022806 C 0.390197 -0.272990 0.004368 C -0.767354 -0.714577 -0.848638 O -1.952695 -0.923434 -0.054681 N -2.853096 0.129411 -0.005120 O -2.622590 1.106748 -0.658812 O -3.776772 -0.092366 0.710940 H 3.306422 -1.574011 0.989864 H 2.629288 -0.029033 1.550464 H 1.526354 -1.894659 -0.637451 C 0.178013 0.992642 0.775491 H -0.985005 0.012204 -1.628156 H -0.582008 -1.686686 -1.298205 H 1.051218 1.284981 1.348323 H -0.668754 0.886603 1.456568 H -0.061653 1.804910 0.087938 Rotational constants (GHz): 3.1468400 0.4543900 0.4328000 Vibrational harmonic frequencies (cm-1): 30.7123 51.6637 67.8829 77.2317 98.8887 146.8488 212.5735 250.0897 266.4519 332.4749 418.4257 444.3439 462.8838 570.1467 590.5061 681.9160 692.2574 795.4864 815.4429 885.9577 920.6614 938.5150 987.9489 1007.8502 1048.1262 1060.8052 1081.0939 1138.7660 1229.7733 1259.1739 1298.0440 1303.3514 1367.2589 1376.4273 1402.2142 1416.2247 1438.1477 1475.2256 1485.5437 1489.9292 1508.4183 1761.5302 1764.3973 3066.1496 3112.9312 3115.4365 3120.1729 3165.6783 3168.1345 3181.4775 3190.3052 Zero-point correction (Hartree): 0.143005 isoprene1NO34OOE.pmptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91661726 Electronic state : 2-A Cartesian coordinates (Angs): O -3.618137 0.155745 1.078296 O -3.773019 -0.550397 0.002710 C -2.799557 -0.178028 -1.013415 C -1.428150 -0.616569 -0.624474 C -0.503789 0.153745 -0.056965 C 0.799976 -0.474036 0.344004 O 1.828438 0.271771 -0.339260 N 3.114107 -0.105673 -0.005918 O 3.240490 -1.003767 0.778392 O 3.950453 0.530800 -0.564443 H -3.147605 -0.695213 -1.904760 H -2.884833 0.895389 -1.155690 H -1.201015 -1.661877 -0.799642 C -0.640898 1.605246 0.285413 H 0.961250 -0.384875 1.419077 H 0.860714 -1.520922 0.056138 H -1.630696 1.995026 0.074653 H 0.103230 2.192763 -0.252943 H -0.451086 1.744056 1.351658 Rotational constants (GHz): 3.4007100 0.3991800 0.3926300 Vibrational harmonic frequencies (cm-1): 35.9158 46.2711 57.6203 66.8220 113.3611 128.0000 168.0516 194.4858 267.5776 310.7867 387.3959 421.7022 476.6431 570.6369 590.6876 642.5762 755.5842 817.1021 822.5943 893.9986 940.6282 956.9278 993.9115 1014.0261 1055.6983 1069.7714 1086.3648 1138.9081 1229.5389 1258.0922 1267.5570 1298.7972 1368.0825 1374.8739 1402.4590 1426.3897 1438.7764 1480.0321 1483.9786 1507.7114 1512.8531 1759.2580 1769.1646 3067.3582 3085.0677 3116.4706 3121.1121 3151.2102 3169.1963 3185.2223 3191.5808 Zero-point correction (Hartree): 0.142816 isoprene1NO34OOE.ppcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91609638 Electronic state : 2-A Cartesian coordinates (Angs): O -3.001453 -1.811038 -0.313978 O -3.180888 -0.533035 -0.185902 C -2.195347 0.049080 0.706465 C -0.863043 0.095481 0.040112 C -0.130404 1.181704 -0.171049 C 1.215258 1.094375 -0.842406 O 1.719429 -0.232525 -0.978574 N 2.227177 -0.770206 0.199555 O 2.314974 -0.046216 1.148828 O 2.524326 -1.916200 0.093052 H -2.596567 1.027778 0.950603 H -2.176987 -0.578024 1.597287 H -0.491800 -0.871670 -0.280881 C -0.484986 2.591511 0.195250 H 1.145301 1.437082 -1.875626 H 1.943864 1.716084 -0.323204 H 0.141194 2.930540 1.023162 H -1.525245 2.709804 0.480849 H -0.289968 3.259043 -0.646714 Rotational constants (GHz): 1.5161200 0.6473800 0.5119200 Vibrational harmonic frequencies (cm-1): 24.7859 55.6010 60.7446 80.3900 87.6236 136.1686 168.5246 233.6573 289.2006 361.6514 385.9727 422.7869 453.8381 552.7292 583.4107 670.8014 711.9557 805.2432 821.1277 897.5866 926.2853 938.9328 984.5433 1000.2751 1033.9480 1079.2511 1113.6905 1144.8770 1221.2908 1251.9139 1308.3271 1312.0410 1340.9286 1377.1283 1401.8835 1418.9545 1438.5481 1477.7961 1480.9147 1488.6965 1501.5704 1769.5715 1784.8338 3057.5002 3087.5471 3100.1697 3107.0306 3131.7048 3167.7772 3179.8724 3188.8707 Zero-point correction (Hartree): 0.142660 isoprene1NO34OOE.ppcpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91559902 Electronic state : 2-A Cartesian coordinates (Angs): O 2.630216 -1.960960 -0.217135 O 2.710510 -0.912189 0.541234 C 2.376866 0.292567 -0.193904 C 0.910504 0.339393 -0.459343 C 0.094355 1.348395 -0.182632 C -1.372381 1.275636 -0.517633 O -1.827021 -0.026060 -0.879124 N -2.002608 -0.887897 0.201686 O -1.887724 -0.429933 1.300852 O -2.263598 -1.997626 -0.133555 H 2.731096 1.099642 0.440014 H 2.955071 0.259240 -1.117270 H 0.517065 -0.554153 -0.931783 C 0.465840 2.657024 0.447470 H -1.971268 1.662282 0.306279 H -1.591122 1.867858 -1.407212 H 0.117658 3.487362 -0.171015 H 1.535062 2.775434 0.589532 H -0.025487 2.753665 1.417740 Rotational constants (GHz): 1.3400700 0.7581800 0.5489000 Vibrational harmonic frequencies (cm-1): 26.7328 48.1624 59.4443 78.1606 93.2469 139.4623 159.9136 232.9559 292.4049 371.0640 375.0800 403.1113 458.3804 551.8408 581.6984 670.9611 710.1235 818.0771 821.4234 883.0250 921.8517 942.6356 984.8619 1012.7824 1027.7622 1080.7820 1114.0860 1142.8210 1222.6206 1253.2859 1306.8374 1313.4524 1339.1561 1378.2657 1403.5545 1422.0388 1438.8777 1478.5724 1481.3561 1487.6193 1497.4666 1772.2926 1785.2007 3057.3820 3087.4186 3092.9757 3106.8362 3131.7534 3166.3950 3180.6181 3188.0484 Zero-point correction (Hartree): 0.142602 isoprene1NO34OOE.ppctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91475257 Electronic state : 2-A Cartesian coordinates (Angs): O -3.169383 -1.989225 -0.155455 O -3.337413 -0.748982 -0.495166 C -2.697030 0.146338 0.449871 C -1.216937 0.095270 0.277704 C -0.418591 1.133223 0.056330 C 1.068635 0.981098 -0.086949 O 1.428314 -0.386928 0.115135 N 2.782133 -0.636669 -0.004986 O 3.496146 0.292873 -0.258186 O 3.063357 -1.779165 0.166351 H -3.133204 1.117495 0.238052 H -2.997289 -0.187840 1.442746 H -0.794728 -0.898502 0.357231 C -0.835001 2.570330 -0.069618 H 1.386663 1.297550 -1.082094 H 1.588564 1.604990 0.642666 H -0.463088 3.149468 0.777942 H -1.911580 2.696148 -0.116414 H -0.404890 3.011243 -0.970686 Rotational constants (GHz): 1.7677200 0.5066000 0.4031600 Vibrational harmonic frequencies (cm-1): 28.3758 49.4923 60.1020 78.9182 107.7958 131.4091 155.5034 180.9199 262.4068 295.9486 349.1843 407.1432 462.5349 559.8331 580.7953 645.5560 754.6421 821.0756 834.8553 903.5989 941.0885 964.1558 994.4902 1008.3349 1032.3668 1090.3109 1112.5238 1148.7497 1223.0465 1252.1969 1287.5523 1308.6501 1344.7532 1374.7871 1405.7594 1425.4901 1443.8413 1479.7716 1489.0698 1498.2281 1507.8636 1762.0234 1784.5290 3061.2855 3069.5405 3097.6187 3108.1878 3112.4706 3170.2107 3187.1038 3208.9564 Zero-point correction (Hartree): 0.142534 isoprene1NO34OOE.ppmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91525244 Electronic state : 2-A Cartesian coordinates (Angs): O 4.292117 -0.903605 0.056703 O 3.807522 0.274372 0.299551 C 2.672504 0.561581 -0.556225 C 1.503351 -0.266421 -0.142207 C 0.267715 0.161973 0.096391 C -0.756593 -0.840236 0.551185 O -1.869721 -0.904666 -0.365496 N -2.979269 -0.142471 -0.039474 O -2.967400 0.468888 0.991738 O -3.834592 -0.201825 -0.863977 H 2.512916 1.629437 -0.443477 H 2.986979 0.335141 -1.575062 H 1.730225 -1.322509 -0.040584 C -0.221501 1.573131 -0.031832 H -0.354989 -1.850023 0.540020 H -1.131065 -0.607021 1.545408 H -1.003295 1.632341 -0.792076 H 0.563604 2.266871 -0.316096 H -0.665750 1.907574 0.906163 Rotational constants (GHz): 3.5924000 0.3975800 0.3827500 Vibrational harmonic frequencies (cm-1): 26.5983 56.2577 61.2807 81.3450 93.6601 148.1598 209.1136 243.1422 257.5091 301.6388 408.9424 451.1863 457.5777 558.0100 591.7066 679.7953 693.3939 802.1197 816.0350 896.6330 924.7213 943.0472 992.3901 1008.5177 1048.3951 1057.5246 1079.9085 1143.8573 1230.3728 1261.4130 1301.6672 1305.4159 1355.9573 1369.3167 1408.1722 1419.7405 1434.7786 1476.9329 1480.8199 1490.4188 1502.5074 1760.1502 1774.1733 3065.5541 3093.6695 3114.4706 3119.0355 3166.5634 3169.6395 3177.2226 3186.2268 Zero-point correction (Hartree): 0.142834 isoprene1NO34OOE.ppmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91646039 Electronic state : 2-A Cartesian coordinates (Angs): O 3.754640 -1.271085 0.297154 O 3.570454 -0.023462 -0.004589 C 2.355125 0.157270 -0.775513 C 1.164714 -0.044616 0.098795 C 0.139589 0.786786 0.250758 C -0.946715 0.419891 1.222928 O -2.253495 0.445071 0.614955 N -2.535582 -0.649932 -0.188176 O -1.757847 -1.560265 -0.183034 O -3.557400 -0.534482 -0.787347 H 2.436798 1.162878 -1.176266 H 2.387787 -0.572877 -1.584023 H 1.167693 -0.985115 0.639435 C -0.059189 2.100533 -0.444756 H -0.774174 -0.545218 1.690259 H -1.049198 1.186203 1.991560 H -0.959321 2.069220 -1.060316 H 0.775420 2.373897 -1.082791 H -0.207888 2.895134 0.288989 Rotational constants (GHz): 2.2554300 0.4940300 0.4485800 Vibrational harmonic frequencies (cm-1): 16.0503 47.2297 59.3126 75.7972 100.0308 122.4722 157.7446 245.9286 282.0919 298.7014 414.9117 444.8362 460.4777 557.5206 586.4159 669.7615 709.5328 799.9413 822.3737 896.5269 929.7061 941.3607 983.6501 1010.6035 1046.5525 1064.2070 1074.6488 1147.8569 1227.9092 1259.9402 1297.8002 1303.9607 1354.6875 1371.6572 1407.5940 1419.7888 1434.3376 1477.0385 1480.5950 1490.0760 1497.0968 1763.4206 1777.7044 3064.5788 3095.6544 3098.2177 3115.9795 3166.5902 3167.4121 3177.9084 3187.2837 Zero-point correction (Hartree): 0.142621 isoprene1NO34OOE.ppmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91626553 Electronic state : 2-A Cartesian coordinates (Angs): O 4.056193 -1.388540 -0.234028 O 3.860372 -0.205849 0.260518 C 2.813746 0.495778 -0.456513 C 1.489039 -0.115308 -0.148388 C 0.388447 0.526770 0.229571 C -0.840699 -0.277717 0.535781 O -1.866250 0.209066 -0.355568 N -3.111281 -0.348500 -0.141687 O -3.205968 -1.173077 0.723647 O -3.948787 0.077498 -0.872227 H 2.905257 1.526896 -0.129292 H 3.056194 0.417266 -1.516383 H 1.464883 -1.193474 -0.264228 C 0.236266 2.007416 0.408895 H -0.690697 -1.341634 0.368804 H -1.170019 -0.115597 1.563027 H -0.456871 2.404638 -0.333311 H 1.175590 2.544197 0.318242 H -0.190649 2.222796 1.390134 Rotational constants (GHz): 2.8822600 0.3877600 0.3617100 Vibrational harmonic frequencies (cm-1): 27.9631 53.4194 55.2478 85.7641 103.6792 128.3028 166.0956 198.1222 263.1923 272.4376 362.1209 434.0955 470.7412 557.5387 595.1548 636.4814 758.6402 819.7578 824.2758 905.2761 943.6250 956.7488 997.7481 1014.5951 1051.2442 1070.8233 1084.3570 1143.8933 1229.7322 1260.3650 1266.2880 1304.8980 1353.9363 1369.8915 1410.9679 1424.9333 1437.0490 1478.8880 1484.2720 1498.4997 1508.6725 1759.6499 1779.1728 3066.5973 3083.2999 3094.9543 3120.7749 3151.0959 3166.1608 3178.0595 3187.5370 Zero-point correction (Hartree): 0.142607 isoprene1NO34OOE.pppmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91581689 Electronic state : 2-A Cartesian coordinates (Angs): O -3.453081 -1.417771 0.350426 O -3.033846 -0.727824 -0.664380 C -2.498759 0.549812 -0.242175 C -1.193609 0.353442 0.452734 C -0.086557 1.065071 0.271977 C 1.111170 0.768546 1.131123 O 2.274847 0.451738 0.342152 N 2.291908 -0.840308 -0.166292 O 1.447220 -1.599285 0.211150 O 3.187827 -1.025114 -0.927372 H -2.420082 1.128213 -1.157917 H -3.243722 0.995815 0.417463 H -1.195987 -0.450240 1.181722 C 0.097989 2.199188 -0.692541 H 1.440803 1.662634 1.660695 H 0.920009 -0.027569 1.844648 H 0.218834 3.138950 -0.148952 H -0.735032 2.312905 -1.379578 H 1.006678 2.051149 -1.276559 Rotational constants (GHz): 1.7852200 0.5721800 0.4862100 Vibrational harmonic frequencies (cm-1): 23.0666 47.2865 63.6021 70.0981 99.6687 120.3420 172.5094 227.6349 280.2632 346.8771 355.3667 441.1545 472.6067 555.5723 593.2949 662.4181 701.9054 820.4306 836.1710 883.7398 926.5802 948.2023 973.9749 1014.6649 1048.4096 1062.1224 1079.7850 1145.4266 1227.6560 1258.4404 1299.3636 1303.4399 1352.7740 1371.7295 1411.3327 1418.1221 1432.9941 1475.4469 1482.4754 1490.7948 1498.6708 1765.4588 1779.8989 3062.1770 3089.5542 3097.1080 3118.2942 3164.5295 3166.6614 3176.0301 3184.0224 Zero-point correction (Hartree): 0.142614 isoprene1NO34OOE.ppppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91501231 Electronic state : 2-A Cartesian coordinates (Angs): O -4.219956 -0.975112 -0.013414 O -3.638938 -0.069929 -0.737561 C -2.730024 0.732511 0.056993 C -1.533589 -0.075770 0.430211 C -0.259995 0.288373 0.320255 C 0.791485 -0.653160 0.841590 O 1.766054 -0.968864 -0.172978 N 2.928027 -0.214535 -0.162516 O 3.067341 0.604591 0.701916 O 3.664953 -0.495447 -1.052692 H -2.500031 1.585489 -0.573902 H -3.289865 1.056633 0.934503 H -1.775864 -1.047028 0.849343 C 0.247481 1.584072 -0.237543 H 1.304915 -0.241601 1.707725 H 0.363018 -1.618709 1.097791 H -0.548186 2.224026 -0.605564 H 0.933284 1.394894 -1.065427 H 0.808766 2.129987 0.521934 Rotational constants (GHz): 3.2008500 0.4082900 0.3932100 Vibrational harmonic frequencies (cm-1): 25.3269 53.1629 63.0075 83.5711 99.0655 155.2255 216.1359 239.3942 298.6879 309.6406 373.4613 438.0011 468.5153 559.4225 592.0959 673.0335 690.8520 815.5271 829.3260 888.5229 919.9578 944.7023 980.9575 1011.9501 1050.2540 1057.7003 1085.7946 1142.8057 1230.8765 1260.5606 1303.5536 1306.2119 1355.2034 1369.8865 1408.9141 1419.6692 1435.3597 1476.5653 1482.3668 1493.9639 1503.1651 1760.6331 1777.2266 3067.4693 3092.4456 3111.4298 3119.8748 3164.8503 3166.4103 3174.8905 3185.3752 Zero-point correction (Hartree): 0.142916 isoprene1NO34OOE.ppptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91586259 Electronic state : 2-A Cartesian coordinates (Angs): O 3.913099 -1.513155 0.099693 O 3.603523 -0.420630 0.725848 C 2.895429 0.497919 -0.142921 C 1.522793 -0.018745 -0.415313 C 0.388091 0.669065 -0.343846 C -0.888085 -0.016626 -0.738205 O -1.760631 0.075258 0.407019 N -3.032547 -0.415260 0.187851 O -3.268345 -0.875864 -0.893999 O -3.745272 -0.313472 1.135394 H 2.906679 1.441495 0.393782 H 3.485835 0.579075 -1.055835 H 1.497729 -1.060669 -0.716107 C 0.240269 2.109895 0.044237 H -1.365971 0.489620 -1.578126 H -0.731401 -1.062589 -0.990996 H -0.194499 2.675297 -0.782842 H 1.182913 2.576657 0.311790 H -0.443432 2.201791 0.888026 Rotational constants (GHz): 2.4888400 0.4025000 0.3787300 Vibrational harmonic frequencies (cm-1): 25.7550 44.2433 53.3133 91.6810 101.2820 116.2888 166.1220 206.2301 262.0697 278.8334 333.6080 426.4467 473.1333 558.1605 596.3867 634.2927 751.3963 822.1106 848.9936 896.4193 946.0746 957.1319 982.0850 1016.1774 1052.4421 1073.7556 1085.5856 1141.9587 1228.7002 1258.6641 1268.9152 1303.6383 1352.1217 1370.1969 1410.6311 1423.9197 1437.1367 1476.5165 1486.0365 1496.9487 1508.1968 1759.6239 1780.6607 3065.1836 3082.0167 3092.6198 3122.3203 3150.4234 3167.4426 3179.6663 3187.4483 Zero-point correction (Hartree): 0.142502 isoprene1NO34OOE.tlctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91515544 Electronic state : 2-A Cartesian coordinates (Angs): O 4.407891 -0.534083 -0.489724 O 3.122118 -0.427147 -0.609972 C 2.448574 -0.748115 0.640676 C 0.980094 -0.543533 0.452850 C 0.437365 0.649591 0.235250 C -1.032391 0.845797 0.014493 O -1.689463 -0.422583 0.072652 N -3.057266 -0.358271 -0.113285 O -3.539927 0.722550 -0.302059 O -3.586221 -1.422119 -0.058186 H 2.693699 -1.780928 0.875305 H 2.881477 -0.098060 1.400162 H 0.351951 -1.422516 0.466980 C 1.204769 1.935929 0.151952 H -1.446265 1.505287 0.779460 H -1.213922 1.306979 -0.958133 H 1.239776 2.285551 -0.881634 H 2.229656 1.826536 0.494958 H 0.718837 2.714079 0.742887 Rotational constants (GHz): 2.9269200 0.4151300 0.3776200 Vibrational harmonic frequencies (cm-1): 36.1757 44.5366 54.5777 77.0739 112.3180 123.3136 140.1719 170.6369 258.1522 298.9749 360.9115 384.8181 468.1097 490.2159 638.6912 656.6383 753.3018 820.8832 848.1513 854.9979 964.0803 984.8195 997.5530 1008.9602 1019.8014 1089.5538 1105.5811 1137.2162 1221.6873 1260.5291 1283.1984 1285.8024 1357.4934 1377.8660 1399.3038 1424.0656 1446.1882 1481.3439 1489.4442 1505.0444 1512.7173 1761.2391 1773.0446 3061.6571 3071.1828 3095.1306 3111.1413 3116.1916 3153.7142 3170.0559 3224.5422 Zero-point correction (Hartree): 0.142346 isoprene1NO34OOE.tlmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413942 Electronic state : 2-A Cartesian coordinates (Angs): O -4.192239 -1.077055 -0.263298 O -3.030744 -0.572992 -0.539405 C -2.777938 0.620959 0.253713 C -1.429339 1.150240 -0.111945 C -0.282496 0.589585 0.262690 C 1.008902 1.250288 -0.130569 O 1.858402 0.351747 -0.870005 N 2.818439 -0.327330 -0.135466 O 2.913293 -0.087399 1.035265 O 3.448249 -1.087579 -0.797756 H -3.574115 1.325586 0.026216 H -2.851714 0.323111 1.298326 H -1.404561 2.034129 -0.737588 C -0.168254 -0.662697 1.075678 H 0.837601 2.071405 -0.822056 H 1.550104 1.614574 0.740054 H 0.354436 -1.431226 0.502276 H -1.139000 -1.067466 1.347200 H 0.417226 -0.482819 1.978023 Rotational constants (GHz): 2.7765200 0.4398900 0.4245000 Vibrational harmonic frequencies (cm-1): 30.9540 46.3041 57.8323 85.8369 92.6833 115.5726 213.2428 241.2836 279.9671 320.4575 371.0123 434.7263 453.5657 531.6126 641.2917 672.8887 690.4640 807.6047 815.8540 872.5866 919.9404 983.4961 987.6883 1011.5702 1043.3593 1056.3629 1080.7301 1136.3605 1231.0447 1268.9432 1280.7232 1304.4744 1366.9650 1376.3639 1402.4174 1417.1353 1436.7200 1476.0364 1488.7138 1491.1043 1516.9059 1761.8141 1763.7514 3064.7687 3100.2474 3111.5904 3119.5997 3154.4412 3165.7216 3171.8335 3190.3480 Zero-point correction (Hartree): 0.142743 isoprene1NO34OOE.tlmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91524632 Electronic state : 2-A Cartesian coordinates (Angs): O 3.745494 -1.136515 -0.570539 O 2.519568 -0.872879 -0.243992 C 2.457848 0.226083 0.707762 C 1.021333 0.500216 1.016575 C 0.166301 1.030695 0.147824 C -1.250882 1.291190 0.572316 O -2.200240 0.625844 -0.282005 N -2.352539 -0.730987 -0.025838 O -1.812978 -1.178448 0.944634 O -3.036041 -1.278926 -0.830094 H 3.018806 -0.083457 1.586048 H 2.961405 1.071141 0.240106 H 0.662981 0.213267 1.997350 C 0.496709 1.411732 -1.262936 H -1.429335 1.017495 1.608192 H -1.511094 2.338794 0.420241 H -0.084309 0.804579 -1.958738 H 1.548018 1.269672 -1.497113 H 0.227026 2.453304 -1.448502 Rotational constants (GHz): 1.9217900 0.5584300 0.5135400 Vibrational harmonic frequencies (cm-1): 25.9336 39.9045 47.7256 70.1796 77.7861 116.9275 146.1525 248.7101 278.6556 338.7491 356.7391 431.9401 458.0664 536.1303 641.4648 663.2214 700.2041 807.1846 820.3864 872.2954 924.4765 979.0839 981.7209 1014.2787 1048.9038 1058.3844 1068.6815 1139.0692 1228.3800 1264.1855 1281.1502 1297.3911 1366.2831 1376.3197 1401.8094 1417.6143 1434.7875 1476.7176 1486.1144 1490.6906 1510.6664 1766.4328 1769.4107 3063.0382 3096.5475 3098.0946 3117.0160 3154.2622 3165.5164 3170.1934 3196.9547 Zero-point correction (Hartree): 0.142437 isoprene1NO34OOE.tlmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91514198 Electronic state : 2-A Cartesian coordinates (Angs): O -4.360036 -0.847034 -0.427314 O -3.107691 -0.549275 -0.576162 C -2.828019 0.791424 -0.085396 C -1.368204 1.060402 -0.258713 C -0.417216 0.444236 0.437452 C 1.015577 0.826388 0.215250 O 1.708358 -0.392894 -0.117146 N 3.074780 -0.243698 -0.254905 O 3.527173 0.857485 -0.109360 O 3.635164 -1.261383 -0.510550 H -3.446432 1.475404 -0.661259 H -3.144407 0.813917 0.956747 H -1.087361 1.784456 -1.013133 C -0.658659 -0.610583 1.472514 H 1.130758 1.543079 -0.594665 H 1.453887 1.237460 1.125986 H -0.315877 -1.577348 1.102218 H -1.710413 -0.705211 1.729053 H -0.088232 -0.392261 2.377001 Rotational constants (GHz): 3.0966500 0.3972800 0.3823300 Vibrational harmonic frequencies (cm-1): 37.6210 39.4755 62.0468 76.4732 80.9508 138.5894 165.1774 177.1938 262.2020 298.0971 354.0117 398.2206 466.3050 526.3925 623.5150 657.7915 751.0164 821.4749 832.8532 872.2165 956.0836 982.9590 995.0236 1014.5087 1049.2721 1063.0099 1086.0802 1133.8476 1230.5645 1262.4306 1270.7999 1282.0004 1366.9535 1374.7754 1401.4877 1426.8100 1435.9482 1480.3136 1487.0129 1507.3726 1510.3607 1760.6516 1767.5277 3065.5801 3080.3339 3096.1630 3122.5776 3148.6805 3153.5746 3166.9426 3194.4733 Zero-point correction (Hartree): 0.142421 isoprene1NO34OOE.tlpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91592979 Electronic state : 2-A Cartesian coordinates (Angs): O -4.338465 -0.098204 -0.392649 O -3.205071 0.040111 0.220130 C -2.226060 -0.921775 -0.263448 C -0.938175 -0.679561 0.455180 C -0.216672 0.428527 0.321520 C 1.022336 0.605565 1.152542 O 2.192899 0.804019 0.335153 N 2.703487 -0.355478 -0.229790 O 2.234182 -1.400546 0.119657 O 3.580855 -0.145440 -1.005192 H -2.630183 -1.912053 -0.069150 H -2.146888 -0.772535 -1.339710 H -0.596800 -1.451434 1.133656 C -0.559432 1.576097 -0.579095 H 0.981987 1.538871 1.713950 H 1.184641 -0.223719 1.834860 H -0.871892 2.436026 0.017252 H -1.367912 1.339389 -1.265416 H 0.315451 1.881157 -1.153900 Rotational constants (GHz): 2.8825600 0.4626000 0.4395200 Vibrational harmonic frequencies (cm-1): 32.8080 39.2759 62.6917 78.2660 87.6221 109.5857 153.8166 236.3391 290.0476 301.7446 397.4623 435.3549 455.7497 527.5680 639.8594 661.8545 703.2607 811.3565 821.0857 868.1621 927.2250 972.5164 982.9070 1013.9047 1050.6268 1054.5242 1072.9364 1137.8585 1227.5883 1261.5163 1282.3517 1298.1833 1367.5685 1377.7355 1401.4286 1417.3342 1434.6644 1477.0134 1489.3981 1491.9688 1511.4584 1764.0626 1770.1827 3063.2332 3096.2786 3100.2073 3119.9433 3154.2636 3167.1386 3167.6527 3196.0878 Zero-point correction (Hartree): 0.142531 isoprene1NO34OOE.tlppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91443146 Electronic state : 2-A Cartesian coordinates (Angs): O 4.393111 -0.794024 0.027366 O 3.254137 -0.320981 0.425296 C 2.698183 0.600260 -0.554829 C 1.388426 1.100842 -0.038584 C 0.291585 0.354219 0.055252 C -0.939106 0.953635 0.675658 O -2.070631 0.866445 -0.212560 N -2.914906 -0.217361 -0.024151 O -2.681540 -0.968821 0.879595 O -3.797175 -0.253595 -0.820722 H 3.423907 1.399110 -0.685663 H 2.605169 0.045880 -1.487387 H 1.358464 2.127399 0.306093 C 0.192039 -1.078448 -0.369509 H -1.187581 0.468508 1.617049 H -0.819078 2.021863 0.838000 H 1.116171 -1.444147 -0.807390 H -0.610170 -1.205199 -1.099069 H -0.052516 -1.707127 0.487691 Rotational constants (GHz): 3.3950100 0.4199100 0.4007200 Vibrational harmonic frequencies (cm-1): 28.0546 41.0842 62.3017 77.5193 85.7092 120.2767 197.1865 239.4444 253.8063 316.6732 403.1629 427.8661 457.5781 521.6468 631.7107 676.0797 690.0828 806.2201 815.6852 867.3076 919.2493 980.1170 986.0004 1011.4600 1041.5384 1059.7096 1081.8728 1137.0764 1229.3774 1266.5071 1280.9636 1301.1016 1365.8923 1376.3204 1401.2121 1416.0143 1436.3688 1474.4908 1485.3578 1493.0978 1512.7541 1761.9361 1764.3700 3065.6530 3100.3298 3111.4407 3120.5260 3155.1639 3165.3311 3172.8925 3190.5728 Zero-point correction (Hartree): 0.142577 isoprene1NO34OOE.tlptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91542975 Electronic state : 2-A Cartesian coordinates (Angs): O -4.659798 0.186169 0.235929 O -3.434955 -0.180101 0.448002 C -2.724370 -0.382900 -0.805799 C -1.322181 -0.791117 -0.487789 C -0.415848 0.026138 0.040212 C 0.935045 -0.519042 0.398903 O 1.890942 0.273086 -0.334907 N 3.208786 -0.024174 -0.046772 O 3.416776 -0.899112 0.746215 O 3.984121 0.649083 -0.648001 H -3.264035 -1.149811 -1.355768 H -2.780879 0.556717 -1.353116 H -1.056797 -1.824036 -0.675477 C -0.645855 1.467838 0.374538 H 1.133910 -0.405626 1.465353 H 1.042843 -1.565353 0.122279 H -0.533945 1.618346 1.450334 H -1.638570 1.806998 0.093556 H 0.098536 2.093487 -0.118052 Rotational constants (GHz): 4.1257900 0.3677300 0.3586500 Vibrational harmonic frequencies (cm-1): 34.1827 37.3028 58.1996 75.0668 86.4655 125.9444 158.3676 172.4898 259.7947 290.1504 366.3562 412.5488 471.5409 516.2053 617.9167 655.1408 750.0792 821.6278 834.3645 873.1940 956.1580 981.1199 990.0437 1013.1708 1054.1422 1063.7128 1086.9807 1136.3102 1229.5609 1262.7580 1269.3544 1282.3203 1367.3621 1374.7170 1401.5783 1426.3063 1436.6151 1478.6555 1491.0741 1508.2701 1514.4919 1760.4789 1768.6984 3066.1259 3084.2931 3099.8597 3123.0379 3149.1109 3155.4008 3174.3347 3195.4906 Zero-point correction (Hartree): 0.142428 isoprene1NO34OOE.tpcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91633127 Electronic state : 2-A Cartesian coordinates (Angs): O -4.176759 -0.729650 -0.019273 O -2.999322 -0.408476 -0.454952 C -1.959939 -0.850594 0.465703 C -0.635486 -0.436621 -0.086892 C -0.205137 0.819709 -0.091969 C 1.126717 1.194645 -0.680699 O 1.966710 0.078708 -0.972106 N 2.560898 -0.491608 0.148654 O 2.447610 0.083108 1.191951 O 3.130139 -1.506354 -0.097532 H -2.184444 -0.395400 1.428863 H -2.053163 -1.930268 0.551178 H -0.020723 -1.212152 -0.525799 C -0.962626 1.996181 0.442106 H 0.993518 1.663140 -1.656523 H 1.650442 1.895470 -0.031649 H -0.422991 2.438520 1.282152 H -1.966715 1.735435 0.762718 H -1.050408 2.767903 -0.325713 Rotational constants (GHz): 2.2632600 0.5131400 0.4644300 Vibrational harmonic frequencies (cm-1): 34.4320 51.3694 61.1594 71.9802 82.6284 115.6884 139.5577 232.9696 295.7987 357.9901 373.5210 410.4066 467.1011 490.6726 631.1187 675.2449 715.3899 812.7389 822.3162 855.5313 924.3404 978.0779 993.6140 1010.1277 1011.3016 1079.1645 1111.8340 1133.5802 1221.1642 1262.0747 1282.4110 1310.0745 1353.4605 1378.4169 1398.7115 1418.8988 1441.1197 1478.4887 1482.8181 1488.3558 1514.9400 1769.5026 1771.8660 3056.7833 3089.5071 3101.7520 3107.5039 3133.8160 3157.0846 3174.8040 3199.8156 Zero-point correction (Hartree): 0.142461 isoprene1NO34OOE.tpcpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91537928 Electronic state : 2-A Cartesian coordinates (Angs): O 3.792678 -1.300206 0.248924 O 2.518451 -1.066114 0.221289 C 2.227298 0.152317 -0.513785 C 0.747290 0.273631 -0.610232 C 0.010244 1.277793 -0.150433 C -1.484135 1.292699 -0.338557 O -2.028626 0.059557 -0.801455 N -2.138444 -0.920014 0.184298 O -1.911615 -0.598696 1.313447 O -2.466218 -1.975602 -0.252802 H 2.707448 0.968360 0.018600 H 2.691118 0.037926 -1.493582 H 0.254613 -0.548922 -1.116957 C 0.499609 2.498417 0.568177 H -1.981691 1.596726 0.581554 H -1.761228 1.995275 -1.125684 H 0.140142 3.401364 0.069650 H 1.581183 2.556345 0.626670 H 0.098322 2.512383 1.583425 Rotational constants (GHz): 1.5093000 0.6322700 0.5005200 Vibrational harmonic frequencies (cm-1): 26.3713 47.2051 53.1129 67.4025 74.9351 123.5848 143.4120 242.6040 297.0836 356.0055 375.3555 407.9403 455.2815 503.1957 587.3546 672.8063 710.8628 818.4957 826.1572 872.0363 920.7534 971.9317 996.0987 1009.2111 1022.7403 1081.4119 1114.2444 1149.1481 1213.9328 1259.6828 1287.6582 1314.5994 1348.5961 1376.7458 1404.3472 1421.7536 1442.5439 1479.8853 1486.4063 1488.7552 1504.0032 1772.8405 1786.5285 3058.7379 3088.3713 3091.7404 3108.1426 3133.5174 3157.9694 3182.0964 3187.0781 Zero-point correction (Hartree): 0.142437 isoprene1NO34OOE.tpctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91466203 Electronic state : 2-A Cartesian coordinates (Angs): O -4.412850 -1.064023 -0.315686 O -3.143686 -0.888743 -0.511226 C -2.539511 -0.162072 0.593206 C -1.069305 -0.128090 0.360988 C -0.351416 0.959694 0.102065 C 1.136099 0.907262 -0.095946 O 1.599022 -0.425875 0.128215 N 2.961917 -0.585108 -0.040296 O 3.598514 0.383732 -0.345329 O 3.327953 -1.700527 0.148643 H -3.010189 0.816337 0.628182 H -2.792052 -0.712551 1.498914 H -0.569009 -1.085809 0.419963 C -0.871444 2.362061 -0.026489 H 1.392669 1.215916 -1.110968 H 1.636396 1.587637 0.595940 H -0.535986 2.971556 0.814888 H -1.954311 2.407318 -0.071501 H -0.479101 2.825712 -0.933227 Rotational constants (GHz): 2.2532200 0.4278600 0.3702600 Vibrational harmonic frequencies (cm-1): 7.5755 44.8980 57.5536 62.2645 99.5557 120.4379 141.3542 171.5646 261.7472 316.5205 353.2933 384.8173 468.9023 498.9584 597.8097 647.1855 753.7907 821.0275 840.0556 890.2395 963.9315 978.5307 1002.5009 1007.7045 1022.2341 1091.3841 1111.9725 1152.5504 1213.8997 1259.3462 1285.3683 1287.7992 1356.6663 1373.4852 1406.0318 1425.2313 1446.4378 1484.1290 1489.5030 1505.8567 1512.5080 1763.1313 1781.7751 3061.9518 3070.6214 3097.5822 3109.6775 3114.1167 3159.7321 3185.2172 3210.1641 Zero-point correction (Hartree): 0.142318 isoprene1NO34OOE.tpmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91454602 Electronic state : 2-A Cartesian coordinates (Angs): O 4.845248 0.200360 -0.005465 O 3.694735 -0.260423 0.373722 C 2.649392 0.102094 -0.565177 C 1.405216 -0.584893 -0.122299 C 0.220407 -0.023489 0.100471 C -0.903775 -0.900140 0.578632 O -2.014113 -0.875545 -0.342112 N -3.042202 0.004825 -0.043209 O -2.972101 0.638202 0.971944 O -3.895113 0.010453 -0.871949 H 2.581299 1.186279 -0.570468 H 2.979025 -0.244300 -1.545196 H 1.510395 -1.655643 0.019019 C -0.120142 1.426398 -0.065661 H -0.609935 -1.946269 0.600620 H -1.253340 -0.598659 1.563500 H -0.881965 1.547250 -0.838820 H 0.735447 2.030594 -0.349796 H -0.541344 1.822782 0.858679 Rotational constants (GHz): 4.0796500 0.3719600 0.3636600 Vibrational harmonic frequencies (cm-1): 29.0933 51.0738 60.3305 74.2626 91.2345 115.8425 190.8110 237.5281 267.3835 297.6043 380.6800 431.4124 472.3155 536.5540 586.3441 677.4965 692.4516 804.7432 815.7386 887.9488 922.0309 976.1178 991.5411 1024.4558 1041.0153 1055.9254 1081.0617 1149.7602 1222.8800 1269.0435 1288.3042 1302.7482 1357.3515 1369.9917 1411.4696 1418.6101 1438.9690 1476.6784 1488.4132 1489.5690 1502.4329 1761.4814 1777.3875 3065.9001 3089.6784 3114.8047 3119.8618 3157.0482 3168.8170 3174.4713 3181.9589 Zero-point correction (Hartree): 0.142592 isoprene1NO34OOE.tpmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91596311 Electronic state : 2-A Cartesian coordinates (Angs): O 4.529582 -0.519139 -0.226539 O 3.406560 -0.378936 0.405075 C 2.299274 -0.231586 -0.520928 C 1.051196 -0.197847 0.289214 C 0.093885 0.722284 0.235869 C -1.082100 0.593375 1.163554 O -2.336659 0.594032 0.453934 N -2.644372 -0.605015 -0.171744 O -1.938920 -1.547012 0.050368 O -3.610995 -0.533188 -0.861695 H 2.479050 0.670671 -1.098806 H 2.329306 -1.097856 -1.182627 H 0.929791 -1.034162 0.969616 C 0.054431 1.922281 -0.662148 H -1.015896 -0.286786 1.796439 H -1.180879 1.484241 1.783920 H -0.802453 1.861583 -1.334642 H 0.950164 2.030846 -1.265362 H -0.075148 2.829464 -0.068852 Rotational constants (GHz): 2.5846500 0.4457000 0.4169900 Vibrational harmonic frequencies (cm-1): 10.9399 39.8281 54.5386 61.0641 84.4193 107.6204 136.4666 256.8179 274.6502 304.4915 376.9540 419.6778 477.6682 541.0794 584.2956 667.0229 707.4694 803.0067 822.2236 887.2982 928.3200 973.7910 986.8481 1024.3222 1045.4365 1059.5485 1075.5069 1152.6442 1219.6284 1266.1514 1288.2573 1296.5739 1356.7246 1370.9487 1411.8211 1419.1423 1438.0317 1478.1000 1487.3021 1490.5360 1501.0279 1764.1190 1781.8213 3065.0587 3089.1498 3098.6538 3116.2054 3156.5321 3166.0486 3176.4627 3181.6831 Zero-point correction (Hartree): 0.142349 isoprene1NO34OOE.tpmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91561084 Electronic state : 2-A Cartesian coordinates (Angs): O 4.908351 -0.336075 -0.114303 O 3.688567 -0.673603 0.165088 C 2.738503 0.192830 -0.506250 C 1.379665 -0.348695 -0.230603 C 0.335800 0.330145 0.235270 C -0.948752 -0.407341 0.476892 O -1.944686 0.255276 -0.329690 N -3.226662 -0.228025 -0.152764 O -3.372598 -1.137389 0.614863 O -4.038195 0.341165 -0.811134 H 2.899229 1.200903 -0.134303 H 2.981901 0.157287 -1.568712 H 1.261435 -1.403932 -0.452607 C 0.300688 1.789208 0.576431 H -0.885995 -1.453811 0.188151 H -1.248209 -0.338327 1.523558 H -0.348946 2.320434 -0.119917 H 1.281416 2.253718 0.550737 H -0.121135 1.928040 1.573415 Rotational constants (GHz): 3.7415800 0.3511600 0.3373300 Vibrational harmonic frequencies (cm-1): 25.1478 51.4430 58.7835 66.5632 77.8693 127.0122 157.3929 184.2689 259.3981 285.4166 363.7579 385.7415 485.3496 536.3425 585.1933 638.9795 757.3602 820.5285 825.3796 894.7216 955.8726 978.4480 997.5702 1025.4008 1049.3220 1067.8189 1085.1880 1149.2955 1221.0389 1265.6238 1267.4237 1288.0585 1355.4174 1370.2046 1412.3497 1425.9298 1439.1214 1483.8157 1487.8538 1501.4307 1510.3758 1760.4654 1780.2099 3067.7338 3083.5276 3089.2794 3121.5502 3151.1035 3156.9309 3176.4915 3181.4320 Zero-point correction (Hartree): 0.142369 isoprene1NO34OOE.tppmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91524017 Electronic state : 2-A Cartesian coordinates (Angs): O 4.122676 -1.025379 0.400433 O 2.875656 -0.967009 0.052255 C 2.453148 0.405411 -0.145234 C 1.063453 0.370991 -0.677689 C 0.025856 1.066808 -0.224444 C -1.283922 0.971689 -0.957838 O -2.348379 0.518348 -0.099886 N -2.359146 -0.852287 0.128538 O -1.603533 -1.528808 -0.506630 O -3.159047 -1.177275 0.946688 H 2.549534 0.916315 0.808993 H 3.150314 0.844540 -0.860094 H 0.918496 -0.284456 -1.530295 C 0.018532 1.999322 0.950245 H -1.638413 1.960899 -1.248093 H -1.220958 0.335848 -1.836055 H -0.089452 3.031837 0.610601 H 0.920045 1.932962 1.551271 H -0.836937 1.783727 1.590795 Rotational constants (GHz): 1.8906800 0.5246600 0.4580000 Vibrational harmonic frequencies (cm-1): 24.6457 47.2153 59.4111 64.8371 73.3036 122.8136 154.9437 232.6681 296.4815 319.6398 359.6847 435.4314 441.9387 548.7709 588.1221 662.1793 701.2238 819.8390 836.9727 873.7231 924.5708 970.0898 984.4090 1028.1621 1047.2689 1060.4650 1076.9882 1150.8385 1220.7021 1265.2539 1289.3136 1297.2775 1355.5811 1370.3203 1414.6720 1416.7412 1436.4228 1478.5690 1488.3859 1491.9789 1503.7834 1767.2349 1782.8797 3063.0486 3085.4311 3097.6686 3119.2754 3154.9699 3165.6931 3174.0607 3179.3358 Zero-point correction (Hartree): 0.142443 isoprene1NO34OOE.tpppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91428579 Electronic state : 2-A Cartesian coordinates (Angs): O -4.721511 -0.041753 -0.630956 O -3.532452 -0.526229 -0.454351 C -2.717913 0.365569 0.349487 C -1.436847 -0.339297 0.628099 C -0.208943 0.127898 0.422621 C 0.952093 -0.715048 0.877339 O 1.889040 -0.946106 -0.192288 N 2.978002 -0.089964 -0.247917 O 3.091828 0.741469 0.608172 O 3.684444 -0.307584 -1.179194 H -2.603966 1.290963 -0.207968 H -3.282440 0.561402 1.261734 H -1.553560 -1.326621 1.063644 C 0.148129 1.451237 -0.183249 H 1.475813 -0.255642 1.712837 H 0.627649 -1.713957 1.157774 H -0.720775 2.009603 -0.515830 H 0.799491 1.303704 -1.046574 H 0.701864 2.059762 0.532962 Rotational constants (GHz): 3.4507900 0.3824500 0.3775300 Vibrational harmonic frequencies (cm-1): 16.8959 43.9183 56.6437 67.6383 84.6103 126.9972 187.2407 228.7951 279.8531 311.5229 379.6413 432.7108 439.1497 541.8745 587.3712 674.9504 690.8067 815.5813 829.6518 873.6877 919.9618 973.0814 986.5794 1024.4429 1041.5721 1057.7126 1084.0856 1146.7157 1221.9281 1267.0002 1288.5903 1306.1824 1356.3920 1371.4024 1411.2835 1417.1648 1439.0651 1474.8158 1486.9279 1494.4068 1500.5610 1762.9052 1779.0491 3067.3044 3087.3072 3111.6406 3119.5408 3156.2422 3165.2940 3171.3524 3182.9756 Zero-point correction (Hartree): 0.142483 isoprene1NO34OOE.tpptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91514975 Electronic state : 2-A Cartesian coordinates (Angs): O 4.712683 -0.650113 0.536231 O 3.441294 -0.854004 0.388843 C 2.823111 0.221474 -0.362140 C 1.406476 -0.168672 -0.602593 C 0.328445 0.571216 -0.362640 C -1.012380 0.030989 -0.770046 O -1.815947 0.010185 0.426991 N -3.129248 -0.363463 0.217770 O -3.450907 -0.646936 -0.902143 O -3.783578 -0.355901 1.211373 H 2.940327 1.131941 0.218790 H 3.384212 0.311805 -1.293015 H 1.278354 -1.154469 -1.037174 C 0.302337 1.946044 0.234085 H -1.494482 0.683244 -1.499681 H -0.943833 -0.974871 -1.177686 H -0.112348 2.655995 -0.484793 H 1.284583 2.299169 0.530623 H -0.348376 1.959275 1.108189 Rotational constants (GHz): 2.9730900 0.3649200 0.3572900 Vibrational harmonic frequencies (cm-1): 29.2719 41.1930 55.6768 64.4997 97.2484 115.4543 158.8421 184.6870 262.8605 283.3909 337.0959 407.4611 458.2556 543.5024 588.3232 637.3698 750.9602 821.7145 852.5240 881.8500 955.9595 974.8710 990.4244 1026.6778 1052.0529 1067.6133 1087.5497 1147.5696 1222.7428 1265.4244 1268.9514 1288.7870 1355.6574 1370.6684 1414.7113 1425.9872 1439.7195 1479.7476 1492.1130 1501.1539 1508.4489 1761.0270 1782.6210 3065.5488 3082.1252 3087.8223 3123.6107 3149.8230 3157.5892 3176.1190 3184.4133 Zero-point correction (Hartree): 0.142339 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.isoprene1NO34OOE.1-6Hshift.mpp 4.369e+42 0.00 0.00 8.738e+42 29.8 TS.isoprene1NO34OOE.1-6Hshift.mtt 4.839e+42 0.46 0.46 4.429e+42 15.1 TS.isoprene1NO34OOE.1-6Hshift.cpm 4.364e+42 0.59 0.59 3.220e+42 11 TS.isoprene1NO34OOE.1-6Hshift.pmp 4.474e+42 0.77 0.77 2.418e+42 8.24 TS.isoprene1NO34OOE.1-6Hshift.cmp 4.040e+42 0.74 0.74 2.309e+42 7.87 TS.isoprene1NO34OOE.1-6Hshift.b.mpt 5.287e+42 0.96 0.96 2.095e+42 7.14 TS.isoprene1NO34OOE.1-6Hshift.ptm 5.347e+42 1.20 1.20 1.409e+42 4.8 TS.isoprene1NO34OOE.1-6Hshift.ctm 4.378e+42 1.11 1.11 1.349e+42 4.6 TS.isoprene1NO34OOE.1-6Hshift.mmt 5.339e+42 1.50 1.50 8.496e+41 2.9 TS.isoprene1NO34OOE.1-6Hshift.b.mtt 4.820e+42 1.53 1.53 7.243e+41 2.47 TS.isoprene1NO34OOE.1-6Hshift.b.cpt 3.917e+42 1.60 1.60 5.275e+41 1.8 TS.isoprene1NO34OOE.1-6Hshift.b.cmt 3.639e+42 1.59 1.59 4.978e+41 1.7 TS.isoprene1NO34OOE.1-6Hshift.b.ctt 4.249e+42 2.01 2.01 2.843e+41 0.969 TS.isoprene1NO34OOE.1-6Hshift.ppp 7.245e+42 2.47 2.47 2.229e+41 0.76 TS.isoprene1NO34OOE.1-6Hshift.b.pmt 5.320e+42 2.48 2.48 1.612e+41 0.549 TS.isoprene1NO34OOE.1-6Hshift.b.ptt 5.645e+42 2.77 2.77 1.053e+41 0.359 Total 2.934e+43 100 TS.isoprene1NO34OOE.1-6Hshift.b.cmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87295727 Electronic state : 2-A Cartesian coordinates (Angs): O -3.444505 0.234629 -0.193760 H -2.560942 1.037313 -0.075962 C -1.430589 1.552601 0.466007 O -2.817092 -0.934217 -0.534329 C -0.400098 0.607161 0.067588 C -1.899222 -1.321326 0.504182 C -0.573510 -0.722877 0.150979 H -1.286432 2.584777 0.162423 H -1.798355 1.451550 1.483578 H 0.196459 -1.390138 -0.214317 H -2.306426 -0.989599 1.460051 H -1.866780 -2.407746 0.479033 C 0.828098 1.215488 -0.556352 O 1.807912 0.260241 -0.957975 N 2.588544 -0.233300 0.082670 O 3.315128 -1.108916 -0.263213 O 2.452910 0.260947 1.163619 H 0.562348 1.709005 -1.491833 H 1.277423 1.950176 0.109174 Rotational constants (GHz): 2.5220700 0.5627300 0.5156400 Vibrational harmonic frequencies (cm-1): i1966.1780 44.3843 62.0963 73.9522 116.9165 194.1541 248.1524 301.9407 353.1964 383.6844 425.7909 458.6678 507.8097 529.4279 610.4010 651.7884 679.1868 715.1153 819.1146 825.7962 849.9420 923.1557 939.7397 984.1089 1024.3772 1045.8114 1072.6898 1098.6760 1111.3794 1119.1326 1209.2742 1255.7367 1285.6364 1312.7812 1347.4718 1362.2931 1391.1385 1430.8045 1469.9532 1479.5607 1488.8018 1507.8023 1672.7214 1768.9977 3083.3349 3093.6190 3115.2917 3142.4273 3153.6779 3197.8869 3203.7829 Zero-point correction (Hartree): 0.137017 TS.isoprene1NO34OOE.1-6Hshift.b.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87298350 Electronic state : 2-A Cartesian coordinates (Angs): O 2.891293 -0.297734 0.965054 H 2.181447 0.674380 0.907939 C 1.496650 1.649581 0.270770 O 2.186689 -1.284943 0.333055 C 0.419641 0.926276 -0.383819 C 1.947398 -0.918328 -1.037258 C 0.626948 -0.214011 -1.067178 H 1.206131 2.432668 0.963445 H 2.340718 1.919242 -0.358104 H -0.212702 -0.732168 -1.512525 H 2.791149 -0.318717 -1.381224 H 1.913681 -1.853027 -1.591643 C -0.963057 1.488759 -0.185789 O -2.007162 0.609457 -0.598150 N -2.260789 -0.432074 0.293676 O -3.013958 -1.239889 -0.147623 O -1.724146 -0.391618 1.360418 H -1.106397 1.783389 0.852693 H -1.115707 2.362915 -0.818707 Rotational constants (GHz): 1.9462900 0.6760300 0.6149000 Vibrational harmonic frequencies (cm-1): i1977.6576 35.3821 63.9290 69.2620 129.8013 192.9138 262.9983 307.8846 346.5887 395.3109 422.4678 444.5641 527.4343 531.0709 613.2970 647.7466 673.7320 714.8510 818.0169 827.6203 860.3119 918.3149 943.3060 989.7359 1013.8242 1043.4821 1073.8478 1099.9384 1113.6489 1116.7242 1216.7263 1254.4749 1285.1555 1309.8494 1344.5247 1361.4255 1391.6166 1431.9529 1469.9173 1476.2843 1487.6287 1505.6327 1666.9652 1773.3048 3081.8327 3094.4917 3116.3742 3140.6845 3151.6658 3200.4329 3202.3966 Zero-point correction (Hartree): 0.137058 TS.isoprene1NO34OOE.1-6Hshift.b.ctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87223234 Electronic state : 2-A Cartesian coordinates (Angs): O -3.440512 0.483121 -0.734921 H -2.501784 1.162829 -0.422157 C -1.507814 1.581511 0.396868 O -2.955836 -0.797363 -0.755398 C -0.587288 0.454366 0.419318 C -2.465926 -1.159475 0.548150 C -1.009253 -0.813743 0.571624 H -1.104785 2.532158 0.062797 H -2.167696 1.670876 1.255520 H -0.294976 -1.623949 0.539562 H -3.069872 -0.641886 1.294558 H -2.621565 -2.232107 0.633929 C 0.848930 0.811733 0.165182 O 1.616101 -0.391520 0.075321 N 2.964005 -0.184883 -0.152662 O 3.588082 -1.195630 -0.207529 O 3.337863 0.948172 -0.265924 H 0.934554 1.373236 -0.766660 H 1.240614 1.432424 0.971855 Rotational constants (GHz): 2.8296100 0.4717000 0.4300500 Vibrational harmonic frequencies (cm-1): i1971.0761 47.6504 50.5220 115.0439 123.0164 174.5528 205.2796 273.9537 318.3846 336.7855 425.9304 443.5167 519.4120 532.7178 613.4631 638.3164 662.4061 760.9064 820.8928 856.7976 859.1369 942.8535 963.3724 989.7827 1027.8624 1048.4731 1076.1706 1095.2308 1113.7875 1123.1938 1213.5084 1256.5280 1283.8255 1285.7127 1351.3438 1361.3961 1390.4808 1438.9870 1470.5917 1488.1811 1503.5133 1508.6490 1670.6268 1764.7847 3076.5910 3081.8425 3115.6065 3121.2365 3153.5481 3199.3296 3225.6547 Zero-point correction (Hartree): 0.136967 TS.isoprene1NO34OOE.1-6Hshift.b.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87390725 Electronic state : 2-A Cartesian coordinates (Angs): O -3.197061 -1.025299 -0.297070 H -2.041716 -1.366383 -0.202909 C -0.716482 -1.276469 -0.427862 O -3.242227 0.223146 0.264542 C -0.339234 -0.061557 0.278066 C -2.392976 1.122912 -0.468017 C -1.050228 1.077021 0.191855 H -0.203053 -2.185243 -0.133537 H -0.838780 -1.181246 -1.503717 H -0.722854 1.948647 0.745337 H -2.391070 0.816096 -1.514839 H -2.851509 2.104647 -0.376908 C 0.811999 -0.144761 1.239496 O 1.989263 -0.717133 0.644359 N 2.652959 0.128289 -0.231944 O 3.555121 -0.401895 -0.796950 O 2.264946 1.259072 -0.312477 H 1.047463 0.820895 1.678946 H 0.592002 -0.861446 2.030775 Rotational constants (GHz): 2.8091900 0.5295900 0.4968500 Vibrational harmonic frequencies (cm-1): i1973.6974 32.7600 55.4891 78.0610 117.0837 188.8777 232.5744 304.8631 330.8576 402.3203 426.0644 474.8737 485.4612 544.4153 618.0658 645.2511 682.6840 717.3414 821.5660 835.9033 874.0324 927.0225 942.5649 981.6237 1006.9142 1038.9389 1061.8941 1081.4966 1107.7193 1124.0967 1219.3834 1256.9078 1281.9026 1296.6464 1353.6789 1371.1034 1394.1012 1421.1229 1470.3170 1478.3775 1485.3427 1503.4513 1672.7710 1764.2758 3081.6406 3098.5449 3117.1399 3151.4412 3162.1372 3195.0495 3203.8123 Zero-point correction (Hartree): 0.136963 TS.isoprene1NO34OOE.1-6Hshift.b.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87293789 Electronic state : 2-A Cartesian coordinates (Angs): O 3.289530 1.088161 0.546174 H 2.110800 1.313395 0.452042 C 0.900613 1.290035 -0.145472 O 3.389489 -0.278831 0.533243 C 0.549440 -0.122879 -0.142334 C 2.876353 -0.795647 -0.705313 C 1.423857 -1.086194 -0.483560 H 0.207286 1.960269 0.350201 H 1.278776 1.681447 -1.086019 H 1.115556 -2.123363 -0.438144 H 3.073239 -0.064139 -1.490185 H 3.440049 -1.703984 -0.904341 C -0.796606 -0.505336 0.395040 O -1.763081 0.195625 -0.412456 N -3.069373 0.035279 0.008686 O -3.854013 0.633135 -0.656310 O -3.259642 -0.666770 0.962196 H -0.974605 -1.576464 0.330778 H -0.905706 -0.184556 1.431932 Rotational constants (GHz): 3.3803900 0.4310200 0.4147100 Vibrational harmonic frequencies (cm-1): i1960.7817 45.5014 56.7261 77.2860 155.6231 156.6217 206.1408 265.8925 308.5565 360.2231 423.8588 468.7732 493.0766 542.5924 617.6427 642.8615 663.3573 758.6417 821.8558 854.3009 880.7108 946.4397 960.1776 986.2285 1008.3967 1047.7184 1075.8874 1083.0341 1108.9065 1117.3843 1214.8472 1256.3650 1266.6148 1285.3279 1354.5544 1369.2321 1395.9118 1430.6811 1470.2125 1486.8590 1500.0920 1506.1406 1676.2472 1761.0643 3080.4960 3084.8852 3119.7746 3149.7690 3150.3989 3195.6207 3206.5924 Zero-point correction (Hartree): 0.136909 TS.isoprene1NO34OOE.1-6Hshift.b.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87156557 Electronic state : 2-A Cartesian coordinates (Angs): O 2.365290 -0.983695 1.150720 H 1.517369 -0.173906 1.405676 C 0.907479 1.030503 1.312960 O 2.232434 -1.227241 -0.191584 C 0.402486 1.059287 -0.054532 C 2.464952 -0.019568 -0.934381 C 1.133268 0.645224 -1.102976 H 0.171183 1.147347 2.100443 H 1.830613 1.576904 1.489589 H 0.680520 0.630020 -2.086636 H 3.201824 0.577947 -0.395733 H 2.878209 -0.335101 -1.889361 C -1.024807 1.493184 -0.260864 O -1.938420 0.675837 0.490926 N -2.199002 -0.568467 -0.074591 O -2.847976 -1.269050 0.632596 O -1.771884 -0.779549 -1.172577 H -1.199836 2.478807 0.167692 H -1.302690 1.495061 -1.311415 Rotational constants (GHz): 1.8248100 0.6861300 0.6519600 Vibrational harmonic frequencies (cm-1): i1970.4768 33.8415 45.0490 81.2219 118.0953 201.3906 243.8958 296.7108 368.3390 390.0156 396.6641 446.1462 518.5138 557.3981 613.8643 646.5907 671.0580 702.3601 819.2795 833.5292 885.0813 920.1670 948.3967 991.9417 1015.1313 1041.4603 1060.1523 1078.8935 1108.3515 1119.5728 1213.9786 1257.5712 1283.7833 1295.0100 1354.5646 1372.8248 1396.8888 1419.7249 1464.3952 1486.8090 1488.2717 1501.6492 1681.4347 1770.9259 3080.7612 3105.2745 3113.9224 3150.2762 3165.0809 3195.8816 3205.1695 Zero-point correction (Hartree): 0.137048 TS.isoprene1NO34OOE.1-6Hshift.b.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87101915 Electronic state : 2-A Cartesian coordinates (Angs): O 2.888300 -1.422886 0.067228 H 1.845612 -1.231836 0.627460 C 0.967464 -0.512124 1.365791 O 2.940715 -0.477407 -0.923867 C 0.582978 0.574884 0.474053 C 2.917160 0.837698 -0.347398 C 1.478934 1.249348 -0.265730 H 0.166839 -1.147214 1.726820 H 1.710561 -0.265721 2.119986 H 1.133830 2.017239 -0.946831 H 3.429286 0.800442 0.615140 H 3.475444 1.470964 -1.032750 C -0.879602 0.897634 0.345816 O -1.502312 -0.308496 -0.135001 N -2.880994 -0.233339 -0.216564 O -3.385225 -1.245273 -0.584988 O -3.394454 0.809351 0.079127 H -1.315776 1.155802 1.310627 H -1.056639 1.706745 -0.359702 Rotational constants (GHz): 2.6235600 0.4862000 0.4550400 Vibrational harmonic frequencies (cm-1): i1971.6120 41.9423 54.9749 67.8138 141.4203 182.2936 218.6410 279.1684 305.3220 356.5424 416.1502 439.3135 522.1250 552.1057 609.7438 639.0743 662.9343 753.2432 821.4107 853.4001 883.3482 945.8436 958.8822 996.9979 1026.4585 1038.1354 1074.1669 1086.3711 1109.6651 1113.9395 1210.5164 1256.2020 1263.8160 1284.8979 1354.1285 1370.3908 1395.3302 1429.8768 1465.3707 1486.2305 1502.7668 1512.0147 1682.3923 1762.4398 3081.5942 3088.0507 3115.4041 3148.6461 3150.4032 3196.2886 3209.8855 Zero-point correction (Hartree): 0.136959 TS.isoprene1NO34OOE.1-6Hshift.cmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87432650 Electronic state : 2-A Cartesian coordinates (Angs): C -1.470854 1.523672 0.480530 C -0.420815 0.619346 0.001539 C -0.593853 -0.692745 -0.180705 C -1.841919 -1.485731 0.038358 O -2.997496 -0.747917 0.400757 O -3.262780 0.210974 -0.545233 H -2.521809 1.109548 -0.209013 H -1.913815 1.286317 1.443781 H -1.289298 2.583867 0.330834 H 0.216227 -1.274464 -0.606958 H -2.057101 -2.057339 -0.870558 H -1.715445 -2.194955 0.858967 C 0.861804 1.308701 -0.390274 O 1.871859 0.425371 -0.875208 N 2.564936 -0.258086 0.118454 O 2.354194 0.045390 1.255856 O 3.306731 -1.078432 -0.320307 H 0.687119 1.973526 -1.237088 H 1.253329 1.897567 0.437255 Rotational constants (GHz): 2.4924700 0.5704500 0.5190100 Vibrational harmonic frequencies (cm-1): i2055.1792 44.7547 61.6354 69.3011 104.9030 221.2864 239.6984 275.6513 326.5397 385.9673 417.8101 476.2468 493.4698 604.3992 642.2304 669.5512 703.4836 748.8315 805.7352 820.1470 854.2097 921.9338 949.4501 966.5070 991.4699 1023.8273 1059.2540 1073.0523 1105.2876 1156.8184 1203.9601 1230.7969 1293.6303 1314.5982 1347.9809 1386.1212 1396.2758 1430.9549 1459.1930 1465.0997 1483.5603 1580.5972 1718.2376 1768.0375 3040.0997 3090.6265 3098.4780 3113.0463 3139.6120 3180.1826 3197.7926 Zero-point correction (Hartree): 0.137037 TS.isoprene1NO34OOE.1-6Hshift.cpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87458851 Electronic state : 2-A Cartesian coordinates (Angs): C 1.455812 1.638361 0.100356 C 0.417393 0.757401 -0.440876 C 0.629098 -0.516127 -0.789400 C 1.897653 -1.296653 -0.662733 O 2.987714 -0.627732 -0.051001 O 2.635243 -0.199900 1.203748 H 2.054440 0.843877 0.966502 H 2.345685 1.773000 -0.508077 H 1.106738 2.548650 0.577675 H -0.207781 -1.107001 -1.146123 H 1.687534 -2.214953 -0.104177 H 2.281279 -1.581702 -1.644591 C -0.959536 1.368286 -0.508704 O -1.997773 0.426347 -0.776107 N -2.361822 -0.350531 0.320374 O -1.922685 -0.045455 1.389420 O -3.097814 -1.239226 0.029537 H -1.177735 1.913614 0.408330 H -1.037400 2.058342 -1.348789 Rotational constants (GHz): 2.1135700 0.6261000 0.5845100 Vibrational harmonic frequencies (cm-1): i2067.2073 35.8190 62.3316 69.1490 113.6671 216.3092 253.3071 281.1421 331.0988 378.4929 424.8023 475.6153 496.9560 611.9640 637.5652 669.2544 700.0860 748.9984 813.3832 827.0566 849.8154 920.3736 953.5608 960.1753 997.2856 1020.9367 1053.5302 1068.5013 1109.7770 1156.2649 1204.1053 1229.3656 1293.6977 1310.8908 1344.3649 1385.6000 1395.9808 1430.9498 1457.8592 1466.8583 1481.5867 1580.7143 1710.0302 1769.4808 3039.1004 3092.0800 3097.4779 3116.0506 3137.8608 3178.6830 3201.4457 Zero-point correction (Hartree): 0.137058 TS.isoprene1NO34OOE.1-6Hshift.ctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87370572 Electronic state : 2-A Cartesian coordinates (Angs): C 1.497616 1.562144 -0.324297 C 0.590265 0.409782 -0.281857 C 1.005369 -0.861309 -0.258283 C 2.416488 -1.353930 -0.235573 O 3.430181 -0.365711 -0.154132 O 3.238703 0.417584 0.956559 H 2.414946 1.218446 0.562887 H 2.201960 1.593783 -1.150833 H 1.055910 2.524782 -0.085774 H 0.268701 -1.650420 -0.174710 H 2.529031 -2.046111 0.605622 H 2.654744 -1.899124 -1.151312 C -0.861185 0.786960 -0.171007 O -1.639724 -0.401258 -0.002370 N -2.998830 -0.176145 0.102327 O -3.376783 0.960317 0.058054 O -3.629412 -1.177126 0.227665 H -1.013900 1.447152 0.684569 H -1.194618 1.312170 -1.066835 Rotational constants (GHz): 3.0737100 0.4624700 0.4186900 Vibrational harmonic frequencies (cm-1): i2056.7627 48.8261 50.5591 112.5659 115.2375 166.6944 236.4497 243.3506 292.4287 349.1900 396.5638 480.7440 486.8972 610.1563 628.7431 657.4372 729.2019 790.8157 815.5197 822.6647 859.3558 954.3391 957.5938 974.5133 1000.2044 1025.9139 1063.9024 1068.8135 1112.3794 1158.5872 1205.4646 1234.0635 1283.9241 1294.7858 1351.5954 1384.6784 1394.9739 1438.8913 1459.1150 1467.0308 1509.2729 1581.3732 1712.2539 1763.3919 3039.0338 3072.8801 3097.5883 3115.0645 3117.0513 3200.7312 3202.6849 Zero-point correction (Hartree): 0.136999 TS.isoprene1NO34OOE.1-6Hshift.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87312516 Electronic state : 2-A Cartesian coordinates (Angs): C -0.508940 -1.022935 -0.217851 C -0.468302 0.392346 0.173327 C -1.527952 1.208492 0.118254 C -2.929101 0.873883 -0.280624 O -3.180224 -0.482868 -0.598985 O -2.847093 -1.283407 0.465429 H -1.644184 -1.418431 0.316493 H -0.820177 -1.233354 -1.237368 H 0.312103 -1.638178 0.132855 H -1.410943 2.231336 0.461942 H -3.605508 1.182438 0.523983 H -3.214366 1.416202 -1.184602 C 0.811123 0.909737 0.765407 O 1.878206 0.880602 -0.207468 N 2.779455 -0.166546 -0.113380 O 3.607984 -0.134643 -0.965401 O 2.644363 -0.959702 0.776337 H 0.727556 1.960717 1.031670 H 1.112467 0.336094 1.638310 Rotational constants (GHz): 2.8312400 0.5043700 0.4684700 Vibrational harmonic frequencies (cm-1): i2033.6371 39.7010 54.7823 75.1617 107.8774 186.3558 257.0320 275.8066 299.7871 361.3918 432.6142 456.3352 526.9472 612.3920 634.8399 684.2702 694.2573 760.3431 812.9828 822.4135 864.4353 918.0309 949.8055 966.4353 994.9355 1014.3437 1046.8634 1061.7587 1094.7662 1160.2132 1207.3761 1243.0682 1293.6341 1300.3848 1364.5544 1386.5831 1399.8716 1421.8645 1458.3873 1464.7534 1486.5431 1567.8314 1710.9475 1759.7039 3036.1237 3098.6850 3114.1815 3121.1284 3167.8977 3171.7840 3212.4805 Zero-point correction (Hartree): 0.137042 TS.isoprene1NO34OOE.1-6Hshift.mpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00460151 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89014726 T1 diagnostic: 0.028084 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85317765 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86178520 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87405853 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87741815 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63360337 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60958968 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87559673 Electronic state : 2-A Cartesian coordinates (Angs): C -0.829802 -1.360396 -0.418212 C -0.359912 -0.239871 0.403078 C -1.021337 0.916243 0.535168 C -2.346060 1.283300 -0.048538 O -3.012807 0.265378 -0.774464 O -3.184514 -0.844051 0.015345 H -2.105770 -1.407872 -0.096962 H -1.022073 -1.147755 -1.466330 H -0.335114 -2.310945 -0.248541 H -0.601508 1.679826 1.181806 H -2.999519 1.631416 0.758987 H -2.240723 2.097760 -0.768464 C 0.874648 -0.475573 1.224188 O 2.007283 -0.840850 0.410815 N 2.582854 0.216153 -0.275250 O 2.194499 1.321639 -0.022941 O 3.424718 -0.128936 -1.041618 H 1.127268 0.378218 1.846603 H 0.758809 -1.361372 1.848466 Rotational constants (GHz): 2.5704900 0.5511600 0.5167400 Vibrational harmonic frequencies (cm-1): i2051.4129 41.1397 52.4918 80.1231 110.4191 197.5711 253.2055 299.1212 306.0599 380.9597 420.8926 457.1741 532.8037 611.6996 631.3386 675.1545 702.6931 762.1544 818.3396 824.1598 867.6687 926.3149 948.7228 964.0408 994.3953 1000.7817 1053.6180 1057.5267 1095.8304 1159.9008 1209.8465 1239.5790 1291.5552 1295.9941 1365.2243 1385.0048 1398.7450 1421.5471 1456.8400 1468.3046 1484.0733 1577.7588 1710.1428 1761.9405 3036.3032 3098.6746 3099.6223 3118.5647 3163.8380 3175.4977 3205.4940 Zero-point correction (Hartree): 0.137125 TS.isoprene1NO34OOE.1-6Hshift.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87474201 Electronic state : 2-A Cartesian coordinates (Angs): C -0.924407 -1.286789 0.047288 C -0.559349 0.134364 0.071840 C -1.416863 1.130271 -0.181098 C -2.877274 1.026502 -0.481235 O -3.429824 -0.276815 -0.446477 O -3.216225 -0.844579 0.785986 H -2.084758 -1.279820 0.673185 H -1.334440 -1.665348 -0.884714 H -0.220849 -1.962029 0.522517 H -1.062164 2.152457 -0.100651 H -3.424824 1.665229 0.220395 H -3.091137 1.379361 -1.492367 C 0.827818 0.466162 0.531883 O 1.719768 -0.161701 -0.414134 N 3.056589 -0.045050 -0.089936 O 3.778626 -0.585024 -0.866648 O 3.333240 0.569792 0.902484 H 1.013244 1.537737 0.548184 H 1.024586 0.051315 1.521240 Rotational constants (GHz): 3.4030400 0.4327100 0.4182000 Vibrational harmonic frequencies (cm-1): i2036.1084 47.6309 55.6748 72.0628 144.7085 156.6224 229.3653 269.3090 300.0506 360.9887 383.0771 465.2038 521.5995 605.2015 622.1842 661.8170 725.4648 798.2212 819.6760 825.2481 867.2643 954.9880 959.7541 966.9684 994.7341 1013.1537 1055.3049 1070.3681 1093.8260 1158.9748 1206.1876 1241.3323 1267.8433 1293.7998 1365.1903 1384.3944 1400.1347 1432.4163 1457.9784 1467.8719 1505.8308 1574.5019 1713.7659 1758.6858 3036.9770 3084.4218 3098.6560 3119.6005 3148.7253 3175.4537 3206.2849 Zero-point correction (Hartree): 0.137008 TS.isoprene1NO34OOE.1-6Hshift.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87437374 Electronic state : 2-A Cartesian coordinates (Angs): C -0.909802 1.561901 -0.365560 C -0.399126 0.632877 0.653893 C -1.058448 -0.450394 1.077428 C -2.394285 -0.945588 0.627377 O -3.017177 -0.197156 -0.401245 O -2.206279 -0.167437 -1.511077 H -1.449905 0.742429 -1.249835 H -1.847920 2.062297 -0.140304 H -0.166313 2.197305 -0.835139 H -0.560539 -1.113035 1.777591 H -2.288187 -1.985344 0.300094 H -3.114927 -0.923316 1.447631 C 0.989497 0.894800 1.170569 O 1.966130 0.853286 0.110795 N 2.322062 -0.424491 -0.296535 O 1.930489 -1.348056 0.358333 O 3.007118 -0.427239 -1.268418 H 1.093417 1.918738 1.526069 H 1.270679 0.203594 1.960298 Rotational constants (GHz): 2.0425400 0.6204000 0.6150800 Vibrational harmonic frequencies (cm-1): i2036.5488 44.0970 44.3990 82.2195 107.7643 218.2013 233.0372 302.5307 310.4396 391.7109 424.4440 451.0239 534.9654 597.3925 643.1897 661.5724 697.3027 740.6831 819.6436 846.6737 856.2483 923.7552 949.4748 970.3643 992.2335 1014.0457 1055.3716 1057.6914 1093.6797 1156.5752 1200.8524 1236.2792 1290.6612 1299.7990 1366.2173 1386.6296 1401.2671 1419.0652 1456.7932 1461.5612 1491.1556 1572.4916 1717.9255 1765.8734 3042.2555 3099.2521 3106.3588 3114.9539 3165.6671 3175.1122 3205.2433 Zero-point correction (Hartree): 0.137137 TS.isoprene1NO34OOE.1-6Hshift.ppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87150013 Electronic state : 2-A Cartesian coordinates (Angs): C 0.539402 -0.804694 0.849003 C 0.506536 0.572096 0.334640 C 1.584340 1.216601 -0.125920 C 2.986960 0.709524 -0.227641 O 3.188085 -0.638020 0.158508 O 2.394452 -1.463485 -0.602240 H 1.334713 -1.407257 -0.017280 H 1.196612 -0.986513 1.695262 H -0.415226 -1.313265 0.921169 H 1.453313 2.210468 -0.541629 H 3.332129 0.841562 -1.258663 H 3.654614 1.275986 0.425089 C -0.831730 1.255170 0.260545 O -1.699177 0.570736 -0.668842 N -2.705066 -0.212201 -0.124298 O -2.773634 -0.305930 1.069436 O -3.394239 -0.711567 -0.954127 H -1.320305 1.300117 1.229746 H -0.737337 2.258268 -0.149257 Rotational constants (GHz): 2.5958300 0.5266500 0.4935900 Vibrational harmonic frequencies (cm-1): i2031.8142 31.9601 53.1545 72.0761 96.9294 205.3162 236.0242 273.1295 319.7525 374.4320 423.7002 454.5918 528.0461 590.2433 645.2089 668.1938 692.8140 744.4471 813.2281 838.3339 854.9414 918.0678 947.3915 966.3246 990.8663 1029.0612 1053.8399 1056.2796 1088.4380 1155.8384 1198.9573 1238.2544 1292.0376 1300.2903 1365.6316 1385.9849 1401.1403 1421.4706 1458.6134 1468.6472 1490.8781 1572.8181 1714.6437 1760.7972 3040.6942 3097.6139 3113.9546 3120.1128 3169.8782 3173.4551 3213.3231 Zero-point correction (Hartree): 0.136968 TS.isoprene1NO34OOE.1-6Hshift.ptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87355878 Electronic state : 2-A Cartesian coordinates (Angs): C 0.962869 -0.800434 1.141974 C 0.583092 0.416779 0.410068 C 1.437394 1.153234 -0.307964 C 2.895956 0.911338 -0.527962 O 3.421851 -0.268749 0.051634 O 2.747597 -1.364886 -0.431369 H 1.770263 -1.398830 0.283277 H 1.728883 -0.688216 1.904569 H 0.145515 -1.456559 1.419830 H 1.050162 2.002701 -0.860801 H 3.088463 0.897458 -1.606081 H 3.494441 1.713111 -0.090252 C -0.869460 0.798546 0.430448 O -1.566996 -0.286999 -0.215860 N -2.942859 -0.163299 -0.194902 O -3.400927 0.824794 0.307870 O -3.505789 -1.081762 -0.700012 H -1.246525 0.894469 1.448286 H -1.056184 1.723002 -0.111987 Rotational constants (GHz): 2.9569300 0.4679100 0.4381200 Vibrational harmonic frequencies (cm-1): i2029.3620 47.2686 55.7865 62.2487 138.8753 170.5039 232.0374 265.5345 303.9461 368.7395 385.2082 459.8358 524.2867 599.9705 628.4444 652.6916 725.8489 781.0825 822.2999 841.6290 859.1432 950.5063 958.3348 966.9631 993.1801 1028.3249 1052.3305 1072.5186 1093.7033 1155.6292 1199.1917 1238.2090 1263.1821 1296.6418 1366.1439 1383.1889 1400.7026 1431.3864 1457.9115 1462.7187 1511.5283 1572.2463 1719.3942 1759.6097 3039.6572 3089.4090 3097.7790 3116.9157 3148.2505 3175.5366 3209.7919 Zero-point correction (Hartree): 0.137000 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene1NO34OOE.ringclose5.pmt 3.150e+42 0.00 0.00 6.300e+42 42 TS.isoprene1NO34OOE.ringclose5.cpt 4.069e+42 0.41 0.41 4.049e+42 27 TS.isoprene1NO34OOE.ringclose5.ctt 4.536e+42 1.01 1.01 1.636e+42 10.9 TS.isoprene1NO34OOE.ringclose5.cmt 5.054e+42 1.13 1.13 1.496e+42 9.98 TS.isoprene1NO34OOE.ringclose5.ptt 5.653e+42 1.42 1.42 1.035e+42 6.9 TS.isoprene1NO34OOE.ringclose5.ppc 6.896e+42 2.05 2.05 4.337e+41 2.89 TS.isoprene1NO34OOE.ringclose5.mpt 1.806e+42 2.58 2.58 4.631e+40 0.309 Total 1.500e+43 100 TS.isoprene1NO34OOE.ringclose5.cmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86357521 Electronic state : 2-A Cartesian coordinates (Angs): O -1.122594 -0.615240 1.151775 O -2.295461 -1.045687 0.545010 C -1.940654 -1.303057 -0.806343 C -0.875634 -0.290041 -1.132245 C -0.766883 0.784638 -0.275565 C 0.565091 1.462094 -0.097837 O 1.657192 0.747442 -0.668101 N 2.172300 -0.273930 0.138701 O 2.911067 -0.991202 -0.457590 O 1.845092 -0.294969 1.284431 H -1.512653 -2.304046 -0.904999 H -2.855568 -1.242854 -1.398833 H -0.026954 -0.604874 -1.723278 C -1.905806 1.664534 0.160706 H 0.579181 2.416023 -0.626658 H 0.740033 1.650139 0.960527 H -2.839792 1.116192 0.206507 H -2.010627 2.479066 -0.559854 H -1.698770 2.096097 1.139179 Rotational constants (GHz): 1.9273900 0.7956900 0.7161100 Vibrational harmonic frequencies (cm-1): i650.4035 32.1397 55.5565 79.0671 140.6597 193.0534 200.8134 275.2275 331.6843 336.2358 359.5733 394.0938 443.4402 551.5128 668.9321 685.4663 733.7634 768.3741 814.5891 824.7211 906.0011 920.9641 955.7818 987.1951 1015.2969 1022.8494 1058.7327 1080.9055 1110.1716 1209.5716 1250.0962 1309.2301 1311.7320 1365.2008 1381.2676 1414.2663 1422.3706 1467.1200 1470.5963 1490.6635 1497.5298 1545.6658 1778.6734 3051.5858 3061.6335 3090.1728 3100.2722 3126.4860 3139.8582 3194.9382 3213.2090 Zero-point correction (Hartree): 0.140879 TS.isoprene1NO34OOE.ringclose5.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86488029 Electronic state : 2-A Cartesian coordinates (Angs): O -2.164987 0.047866 1.125939 O -2.925876 -0.456571 0.077230 C -2.072293 -1.374154 -0.594585 C -0.682672 -0.822396 -0.413899 C -0.590658 0.509182 -0.077150 C 0.559245 0.996180 0.765596 O 1.578108 0.024610 1.001694 N 2.405800 -0.198614 -0.091764 O 3.199424 -1.063779 0.096390 O 2.234805 0.478859 -1.064820 H -2.121542 -2.358595 -0.122882 H -2.426600 -1.450145 -1.624309 H 0.103991 -1.514203 -0.146808 C -1.306634 1.626702 -0.778813 H 1.000054 1.897746 0.344944 H 0.187132 1.215177 1.767069 H -2.249316 1.301178 -1.203405 H -0.656242 1.986912 -1.579642 H -1.491792 2.451254 -0.090988 Rotational constants (GHz): 2.3469000 0.6595100 0.6230800 Vibrational harmonic frequencies (cm-1): i623.1072 32.4880 66.7910 84.4294 139.9511 204.2732 233.4641 262.5551 322.9964 334.7585 347.4432 390.3086 428.4550 553.8510 664.1433 705.3613 743.7729 757.1698 814.3951 822.0916 919.8772 924.5076 964.9510 987.7293 1010.4060 1024.3541 1055.8469 1085.2186 1106.3700 1216.2882 1249.1712 1306.1746 1323.1916 1366.6782 1383.7155 1407.9425 1428.1565 1469.8541 1473.7198 1490.8921 1498.7862 1547.9845 1766.3501 3055.8289 3060.3154 3095.4095 3102.5332 3124.5178 3146.7895 3196.1700 3210.7754 Zero-point correction (Hartree): 0.141040 TS.isoprene1NO34OOE.ringclose5.ctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86372889 Electronic state : 2-A Cartesian coordinates (Angs): O -1.755914 -0.107196 1.325666 O -2.945832 -0.387816 0.667953 C -2.580775 -1.201950 -0.438712 C -1.209059 -0.729240 -0.843287 C -0.827679 0.510290 -0.379294 C 0.614245 0.821154 -0.108484 O 1.383290 -0.379842 -0.212511 N 2.726419 -0.215102 0.071925 O 3.350525 -1.222545 -0.026195 O 3.096419 0.884439 0.371792 H -2.510555 -2.249586 -0.135528 H -3.366360 -1.096539 -1.189347 H -0.466864 -1.471108 -1.096647 C -1.651263 1.763989 -0.494191 H 0.994762 1.562062 -0.813397 H 0.699965 1.229996 0.899446 H -2.712795 1.546968 -0.460655 H -1.418906 2.245332 -1.446662 H -1.404898 2.456809 0.309487 Rotational constants (GHz): 2.5209700 0.5682700 0.5214300 Vibrational harmonic frequencies (cm-1): i644.7244 46.2137 54.8619 118.3235 137.9652 165.9098 200.2561 238.9668 288.5770 314.7692 332.3233 364.6718 420.2659 555.8797 639.7405 725.2443 764.3650 772.1623 820.9011 843.5457 921.4234 960.4729 963.6679 988.9503 1012.3315 1025.3838 1061.1834 1079.3428 1116.9703 1213.5133 1251.0753 1281.3232 1324.5763 1364.8917 1377.7713 1411.9963 1432.2802 1467.4527 1490.8650 1494.1391 1499.3552 1550.3906 1765.4186 3054.4751 3063.6878 3075.0161 3101.9070 3120.3589 3128.2102 3193.4903 3227.3741 Zero-point correction (Hartree): 0.140846 TS.isoprene1NO34OOE.ringclose5.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86169469 Electronic state : 2-A Cartesian coordinates (Angs): O 0.614828 -0.704698 -0.969082 O 1.943708 -1.067516 -0.830437 C 2.176612 -1.152269 0.568078 C 1.306478 -0.086240 1.176051 C 0.781726 0.849088 0.304970 C -0.577619 1.425977 0.642175 O -1.573703 0.944717 -0.269765 N -2.013914 -0.350689 -0.008210 O -2.702982 -0.784763 -0.870501 O -1.686468 -0.849262 1.030682 H 1.850482 -2.122225 0.953084 H 3.251755 -1.044421 0.722575 H 0.795859 -0.311004 2.102196 C 1.579825 1.670197 -0.669994 H -0.876580 1.209886 1.664343 H -0.602734 2.500481 0.470011 H 2.474637 1.153991 -1.000046 H 1.871504 2.599905 -0.174618 H 0.967273 1.919872 -1.534928 Rotational constants (GHz): 1.8594800 0.8866000 0.7879400 Vibrational harmonic frequencies (cm-1): i672.1760 45.8959 72.5520 102.9916 155.1968 192.9379 245.6715 256.2941 315.7402 329.7262 376.4989 442.1804 454.0767 552.3418 654.0061 694.4308 720.3298 776.9804 816.5449 846.1293 913.0477 920.2182 970.2676 984.8135 1005.9261 1033.4332 1055.5227 1064.9831 1100.1185 1214.0038 1249.5495 1282.4253 1354.9869 1365.3386 1372.3228 1406.8966 1423.4036 1465.4274 1486.1857 1493.2601 1496.0485 1536.4276 1774.9528 3051.4714 3056.6063 3102.2906 3106.7664 3127.6649 3164.0048 3188.8289 3208.8155 Zero-point correction (Hartree): 0.141307 TS.isoprene1NO34OOE.ringclose5.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99980577 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88597428 T1 diagnostic: 0.031551 E(MP2/Aug-CC-pVTZ) (Hartree): -624.83752853 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85202324 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86402224 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87355693 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64837473 E(UHF/Aug-CC-pVTZ) (Hartree): -622.61918209 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86546912 Electronic state : 2-A Cartesian coordinates (Angs): O -2.268108 -0.952107 -0.639023 O -3.011240 -0.322107 0.348015 C -2.688712 1.057635 0.238023 C -1.250244 1.092174 -0.200729 C -0.524109 -0.070268 -0.053160 C 0.516661 -0.371476 -1.097997 O 1.775855 -0.797871 -0.558111 N 2.490532 0.209410 0.067170 O 3.501653 -0.171060 0.563422 O 2.025919 1.315361 0.039532 H -3.301322 1.533238 -0.532589 H -2.905038 1.518155 1.203803 H -0.948428 1.830151 -0.931938 C -0.420727 -0.867676 1.213859 H 0.199028 -1.250172 -1.659749 H 0.667569 0.460915 -1.781128 H -1.326365 -0.782134 1.804628 H 0.414902 -0.481060 1.802692 H -0.223921 -1.915023 0.993442 Rotational constants (GHz): 2.8729000 0.6081500 0.5799700 Vibrational harmonic frequencies (cm-1): i628.6038 38.6224 67.9965 87.4062 144.9969 199.1174 237.5461 265.7068 325.0227 343.4709 364.7181 377.6768 406.4996 558.8479 654.1736 714.7066 736.7093 763.5940 813.7810 824.2849 915.5268 928.2410 978.3881 979.9866 1003.8415 1030.7998 1056.3058 1060.9585 1104.8303 1227.0311 1247.7944 1288.0698 1336.6965 1367.9731 1373.0335 1409.2016 1424.1889 1463.3460 1473.8426 1489.5325 1494.6421 1545.8996 1761.7158 3049.9026 3061.5770 3099.2327 3101.0371 3133.3446 3156.5458 3190.6782 3199.5109 Zero-point correction (Hartree): 0.140970 TS.isoprene1NO34OOE.ringclose5.ppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86208938 Electronic state : 2-A Cartesian coordinates (Angs): O -1.880405 -0.902014 -0.915132 O -2.859588 -0.876163 0.069056 C -3.091549 0.501750 0.331191 C -1.760784 1.168882 0.106982 C -0.651449 0.347530 0.099832 C 0.486117 0.732036 -0.809255 O 1.703530 0.956454 -0.081033 N 2.594212 -0.110612 -0.022583 O 2.341652 -1.094852 -0.654216 O 3.530233 0.118268 0.673817 H -3.814544 0.910778 -0.379296 H -3.499199 0.574093 1.341211 H -1.742471 2.112727 -0.421413 C -0.321871 -0.650445 1.172667 H 0.638017 -0.047328 -1.553344 H 0.297346 1.677734 -1.311792 H -1.214801 -0.977205 1.694176 H 0.347011 -0.172630 1.892035 H 0.182999 -1.515949 0.748077 Rotational constants (GHz): 2.9644000 0.5781800 0.5539200 Vibrational harmonic frequencies (cm-1): i651.4462 24.4593 61.1481 69.6671 147.5757 194.8053 224.1382 270.5375 314.7814 329.7548 354.2243 384.0703 429.7544 561.1157 657.4036 685.2135 733.8939 764.8245 812.0799 816.4221 905.8291 922.0463 977.8598 987.2230 1006.7661 1031.1691 1050.5086 1073.2927 1091.9397 1229.9133 1245.8778 1289.0473 1340.9276 1366.9111 1370.9877 1407.1283 1424.2923 1471.5439 1476.2654 1489.0594 1495.9734 1544.3093 1768.2762 3051.6756 3066.5175 3100.9723 3111.2782 3138.5968 3164.4874 3191.0041 3200.7214 Zero-point correction (Hartree): 0.140855 TS.isoprene1NO34OOE.ringclose5.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86305391 Electronic state : 2-A Cartesian coordinates (Angs): O 2.096163 -0.638629 -1.114778 O 3.169379 0.043437 -0.559581 C 3.088458 -0.197805 0.839662 C 1.615909 -0.324385 1.126649 C 0.756763 0.174994 0.168508 C -0.549707 -0.540071 -0.033094 O -1.594466 0.399224 0.278516 N -2.869173 -0.071725 0.019554 O -3.720640 0.719467 0.272692 O -2.968093 -1.185609 -0.411166 H 3.578427 -1.140880 1.094614 H 3.605620 0.623474 1.338940 H 1.289065 -1.110820 1.793214 C 0.838837 1.552757 -0.422330 H -0.634131 -0.841370 -1.077890 H -0.646336 -1.418628 0.600898 H 1.863637 1.906708 -0.454372 H 0.245669 2.229585 0.194011 H 0.421967 1.557950 -1.428130 Rotational constants (GHz): 3.2105200 0.4998800 0.4869100 Vibrational harmonic frequencies (cm-1): i643.1050 36.2982 57.4567 100.3722 146.2722 152.2667 216.7214 263.6506 274.6324 311.5655 340.9323 377.6202 404.9842 563.3389 627.8325 723.0677 755.2496 784.2969 820.5709 827.6720 916.7497 952.7208 979.6427 989.3568 1007.2950 1031.1098 1057.1699 1078.2745 1096.1402 1230.1077 1245.7006 1256.7183 1341.9712 1362.5964 1373.8726 1409.5903 1429.2602 1466.6615 1485.5853 1493.9383 1506.0283 1547.4011 1763.3027 3055.1049 3074.2252 3088.8656 3103.3424 3137.5933 3149.7839 3189.7255 3204.1605 Zero-point correction (Hartree): 0.140811 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------------- TS.isoprene1NO34OOE.1-6Hshift_CH2ONO2.b.mmm 3.037e+42 0.02 0.02 2.920e+42 55.3 TS.isoprene1NO34OOE.1-6Hshift_CH2ONO2.b.mtp 2.365e+42 0.00 0.00 2.365e+42 44.7 Total 5.284e+42 100 TS.isoprene1NO34OOE.1-6Hshift_CH2ONO2.b.mmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83615700 Electronic state : 2-A Cartesian coordinates (Angs): O 2.003813 1.576521 -0.087321 H 0.739872 1.259921 -0.201374 C -0.282835 0.451784 -0.564720 O 2.617973 0.588261 0.603244 C 0.489442 -0.679678 -0.150025 C 2.878724 -0.621596 -0.202344 C 1.604866 -0.868551 -0.916565 O -1.402053 0.831048 0.192098 H -0.371723 0.663997 -1.626532 C 0.338685 -1.150719 1.262188 H 1.564591 -0.511612 -1.939338 H 3.175363 -1.343184 0.555283 H 3.707085 -0.417278 -0.877419 H 1.140230 -1.827357 1.544548 H 0.308903 -0.311029 1.956488 H -0.608756 -1.686197 1.355072 N -2.560315 0.070701 -0.072356 O -2.468346 -0.790400 -0.895852 O -3.489719 0.405870 0.583900 Rotational constants (GHz): 2.6402400 0.6112500 0.5800000 Vibrational harmonic frequencies (cm-1): i2393.4963 41.5231 69.3142 99.3765 142.7806 191.7453 220.6129 251.5196 289.3187 345.3380 409.7763 436.4970 489.3632 511.8185 559.3998 636.6722 675.7012 747.1531 807.7327 809.3388 843.6370 881.2421 893.3545 935.8892 981.9700 1038.6713 1052.3661 1070.0854 1096.0685 1154.2292 1235.9470 1262.0810 1314.6932 1334.3426 1367.2938 1395.0724 1427.2336 1445.6793 1464.6775 1474.6732 1490.4238 1519.8526 1570.4019 1779.2254 3063.3465 3104.5849 3122.8532 3157.3555 3159.8135 3172.1494 3177.2332 Zero-point correction (Hartree): 0.136055 TS.isoprene1NO34OOE.1-6Hshift_CH2ONO2.b.mtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.83651903 Electronic state : 2-A Cartesian coordinates (Angs): O 1.232633 -1.580756 -0.555653 H 0.223049 -0.842210 -0.130139 C -0.337198 0.091648 0.663609 O 2.231579 -0.752511 -0.946276 C 0.855875 0.874124 0.537594 C 2.979851 -0.168191 0.179820 C 1.933608 0.283686 1.130078 O -1.489633 0.694902 0.134829 H -0.507584 -0.475220 1.574083 C 0.941637 1.848015 -0.596349 H 1.738112 -0.383107 1.961615 H 3.577183 0.598196 -0.308672 H 3.624025 -0.934522 0.606153 H 1.962329 2.185876 -0.751323 H 0.561968 1.407721 -1.518827 H 0.317741 2.713826 -0.371096 N -2.571584 -0.172118 -0.027312 O -2.423338 -1.303101 0.328776 O -3.518538 0.361287 -0.506567 Rotational constants (GHz): 2.3139700 0.6375100 0.5716000 Vibrational harmonic frequencies (cm-1): i2351.1400 47.7881 68.5249 118.6542 137.8465 206.6541 220.3463 276.6061 297.2564 345.3742 378.3519 442.0357 471.4109 515.6425 547.8747 630.2576 668.8403 752.7625 812.4951 817.6329 860.1900 894.1049 932.0521 954.6425 981.0874 1048.5101 1051.2505 1069.0034 1099.5019 1151.5365 1234.6748 1252.9865 1333.4721 1345.2810 1367.4610 1397.1342 1426.5450 1445.8009 1466.1850 1474.8620 1489.2724 1509.3517 1576.2961 1777.6365 3069.3708 3102.9513 3127.1448 3157.2166 3162.0054 3172.8686 3177.3667 Zero-point correction (Hartree): 0.136380 ################################################################################# 1-NO3-isoprene-2-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- isoprene1NO32OO.ctmmt 6.607e+42 0.00 0.00 1.321e+43 7.96 isoprene1NO32OO.lmptt 1.095e+43 0.41 0.41 1.094e+43 6.6 isoprene1NO32OO.ltmtt 1.228e+43 0.64 0.64 8.339e+42 5.03 isoprene1NO32OO.ctmtt 2.089e+43 1.09 1.09 6.628e+42 3.99 isoprene1NO32OO.lttpt 6.315e+42 0.40 0.40 6.475e+42 3.9 isoprene1NO32OO.lmtpt 7.042e+42 0.48 0.48 6.311e+42 3.8 isoprene1NO32OO.ctttt 1.740e+43 1.04 1.04 6.009e+42 3.62 isoprene1NO32OO.cmptt 1.118e+43 0.79 0.79 5.861e+42 3.53 isoprene1NO32OO.tmppm 7.092e+42 0.58 0.58 5.329e+42 3.21 isoprene1NO32OO.hmptt 1.532e+43 1.06 1.06 5.141e+42 3.1 isoprene1NO32OO.lmttt 1.375e+43 1.01 1.01 4.993e+42 3.01 isoprene1NO32OO.lpptt 1.759e+43 1.16 1.16 4.922e+42 2.97 isoprene1NO32OO.ttttt 1.303e+43 1.11 1.11 4.027e+42 2.43 isoprene1NO32OO.cpptt 1.232e+43 1.09 1.09 3.943e+42 2.38 isoprene1NO32OO.lpmtt 1.467e+43 1.26 1.26 3.465e+42 2.09 isoprene1NO32OO.cmppt 6.320e+42 0.85 0.85 3.003e+42 1.81 isoprene1NO32OO.ttmmt 1.052e+43 1.18 1.18 2.847e+42 1.72 isoprene1NO32OO.cpmmt 5.771e+42 0.83 0.83 2.829e+42 1.71 isoprene1NO32OO.lptpt 9.530e+42 1.14 1.14 2.761e+42 1.66 isoprene1NO32OO.tpmpt 9.503e+42 1.14 1.14 2.753e+42 1.66 isoprene1NO32OO.lmpmt 1.290e+43 1.33 1.33 2.748e+42 1.66 isoprene1NO32OO.cmttt 1.138e+43 1.26 1.26 2.732e+42 1.65 isoprene1NO32OO.tpttt 1.941e+43 1.59 1.59 2.667e+42 1.61 isoprene1NO32OO.cpppt 7.494e+42 1.07 1.07 2.476e+42 1.49 isoprene1NO32OO.htmtt 1.137e+43 1.33 1.33 2.389e+42 1.44 isoprene1NO32OO.lpppt 1.149e+43 1.36 1.36 2.315e+42 1.4 isoprene1NO32OO.pmtpt 1.335e+43 1.47 1.47 2.241e+42 1.35 isoprene1NO32OO.cmpmt 3.138e+43 1.98 1.98 2.212e+42 1.33 isoprene1NO32OO.hpptt 1.272e+43 1.49 1.49 2.072e+42 1.25 isoprene1NO32OO.tpppt 1.382e+43 1.56 1.56 1.976e+42 1.19 isoprene1NO32OO.htttt 1.034e+43 1.41 1.41 1.897e+42 1.14 isoprene1NO32OO.tpmmt 1.545e+43 1.74 1.74 1.634e+42 0.985 isoprene1NO32OO.cpttt 1.201e+43 1.59 1.59 1.631e+42 0.983 isoprene1NO32OO.lppmt 1.530e+43 1.75 1.75 1.599e+42 0.964 isoprene1NO32OO.cttmt 1.261e+43 1.65 1.65 1.557e+42 0.939 isoprene1NO32OO.ptmpt 1.979e+43 1.93 1.93 1.525e+42 0.919 isoprene1NO32OO.tmtmt 9.841e+42 1.54 1.54 1.465e+42 0.883 isoprene1NO32OO.ctptt 3.431e+43 2.40 2.40 1.183e+42 0.713 isoprene1NO32OO.cttpt 1.556e+43 1.95 1.95 1.163e+42 0.701 isoprene1NO32OO.tttmt 1.003e+43 1.72 1.72 1.107e+42 0.667 isoprene1NO32OO.cppmt 1.325e+43 1.91 1.91 1.050e+42 0.633 isoprene1NO32OO.lmmtt 4.556e+43 2.65 2.65 1.034e+42 0.623 isoprene1NO32OO.ctpmt 1.254e+43 1.90 1.90 1.013e+42 0.611 isoprene1NO32OO.lpmpt 1.503e+43 2.05 2.05 9.446e+41 0.569 isoprene1NO32OO.hpmtt 1.099e+43 1.87 1.87 9.374e+41 0.565 isoprene1NO32OO.hpttt 1.043e+43 1.85 1.85 9.189e+41 0.554 isoprene1NO32OO.cpmtt 1.135e+43 1.92 1.92 8.806e+41 0.531 isoprene1NO32OO.cttpm 1.472e+43 2.10 2.10 8.422e+41 0.508 isoprene1NO32OO.cmtmt 7.659e+42 1.75 1.75 7.969e+41 0.48 isoprene1NO32OO.hmtmt 7.743e+42 1.84 1.84 6.912e+41 0.417 isoprene1NO32OO.ltptt 2.273e+43 2.49 2.49 6.775e+41 0.408 isoprene1NO32OO.ltpmt 8.355e+42 1.92 1.92 6.549e+41 0.395 isoprene1NO32OO.cmtpt 1.374e+43 2.23 2.23 6.351e+41 0.383 isoprene1NO32OO.httmt 6.990e+42 1.90 1.90 5.637e+41 0.34 isoprene1NO32OO.cmmmt 8.340e+42 2.06 2.06 5.162e+41 0.311 isoprene1NO32OO.htmpt 1.086e+43 2.27 2.27 4.668e+41 0.281 isoprene1NO32OO.hppmt 1.136e+43 2.37 2.37 4.138e+41 0.249 isoprene1NO32OO.cptmt 9.075e+42 2.26 2.26 3.987e+41 0.24 isoprene1NO32OO.cptpt 1.400e+43 2.52 2.52 3.939e+41 0.237 isoprene1NO32OO.lmmmt 3.888e+42 1.78 1.78 3.845e+41 0.232 isoprene1NO32OO.cpmpp 1.334e+43 2.57 2.57 3.491e+41 0.21 isoprene1NO32OO.ltppt 1.323e+43 2.57 2.57 3.455e+41 0.208 isoprene1NO32OO.ttppt 1.157e+43 2.50 2.50 3.387e+41 0.204 isoprene1NO32OO.hptmt 7.306e+42 2.24 2.24 3.319e+41 0.2 isoprene1NO32OO.lmmpt 7.543e+42 2.28 2.28 3.217e+41 0.194 isoprene1NO32OO.htptt 1.989e+43 2.86 2.86 3.178e+41 0.192 isoprene1NO32OO.hpmpt 1.010e+43 2.47 2.47 3.144e+41 0.19 isoprene1NO32OO.ctmpt 5.187e+42 2.24 2.24 2.359e+41 0.142 isoprene1NO32OO.hmmpt 7.327e+42 2.63 2.63 1.727e+41 0.104 isoprene1NO32OO.cmmpt 8.828e+42 2.75 2.75 1.686e+41 0.102 isoprene1NO32OO.cmmtt 1.343e+43 3.08 3.08 1.484e+41 0.0894 isoprene1NO32OO.hmmtt 1.203e+43 3.06 3.06 1.373e+41 0.0827 isoprene1NO32OO.tppmt 2.234e+43 4.02 4.02 5.046e+40 0.0304 isoprene1NO32OO.ttmpt 9.121e+42 3.58 3.58 4.346e+40 0.0262 isoprene1NO32OO.cpmpt 4.603e+42 3.28 3.28 3.627e+40 0.0219 isoprene1NO32OO.pmmtt 1.923e+43 4.96 4.96 8.898e+39 0.00536 isoprene1NO32OO.tmmpt 1.046e+43 6.33 6.33 4.742e+38 0.000286 Total 1.659e+44 100 isoprene1NO32OO.cmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91474114 Electronic state : 2-A Cartesian coordinates (Angs): C -0.575135 -1.347559 1.746484 C -0.570062 -0.082400 1.364209 C -1.128590 0.434209 0.065039 O -2.062258 -0.549842 -0.477274 O -1.488249 -1.477566 -1.178651 C -1.988606 1.669657 0.280714 C -0.047557 0.744113 -0.975761 O 1.037483 -0.181371 -0.995435 N 2.072555 0.105161 -0.120626 O 2.913689 -0.733105 -0.110836 O 2.020691 1.131092 0.501243 H -0.148213 -1.632779 2.697717 H -0.998974 -2.132133 1.134450 H -0.129145 0.681405 1.994200 H -1.410127 2.433126 0.797798 H -2.853601 1.411785 0.888340 H -2.333140 2.068065 -0.673485 H -0.476860 0.662711 -1.971877 H 0.331030 1.749897 -0.819254 Rotational constants (GHz): 1.7232000 0.8361800 0.8046300 Vibrational harmonic frequencies (cm-1): 43.1872 60.1445 88.3354 103.2550 133.6165 221.6260 244.2952 257.6606 280.2627 327.5997 371.4578 400.1962 451.7301 527.6630 579.2257 658.7090 693.6593 714.5333 775.2015 813.7228 874.1586 928.7162 946.3175 1000.8878 1002.9784 1034.5427 1041.4633 1102.5446 1178.1348 1217.5442 1245.2390 1294.1362 1329.7288 1344.9626 1377.0377 1412.7914 1426.9869 1456.7479 1470.2290 1492.5767 1500.7360 1734.1527 1762.7709 3071.9472 3121.7800 3149.9596 3162.2072 3175.9833 3180.1010 3190.5244 3265.1659 Zero-point correction (Hartree): 0.141791 isoprene1NO32OO.cmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91341181 Electronic state : 2-A Cartesian coordinates (Angs): C -1.857323 2.020245 -0.143965 C -1.623861 0.880882 -0.769194 C -1.228486 -0.415360 -0.119937 O -1.052857 -0.232792 1.312256 O 0.015080 0.444763 1.608812 C -2.346765 -1.445177 -0.214140 C 0.036720 -1.006006 -0.741654 O 1.028408 -0.024360 -1.027214 N 2.124088 0.014554 -0.162563 O 2.767987 1.002258 -0.297985 O 2.308205 -0.921338 0.556429 H -2.156513 2.898080 -0.698670 H -1.748055 2.120870 0.926974 H -1.727752 0.816358 -1.847800 H -2.651348 -1.569389 -1.251629 H -3.202944 -1.098104 0.360116 H -2.018761 -2.407027 0.179934 H 0.443980 -1.787529 -0.105364 H -0.223516 -1.430885 -1.710671 Rotational constants (GHz): 1.8293800 0.8273400 0.7724700 Vibrational harmonic frequencies (cm-1): 48.2884 59.6753 77.4882 97.0954 157.2930 219.1823 233.0152 239.8427 281.4899 317.0355 363.1243 399.4227 422.3067 528.8329 583.1085 650.1878 688.4499 715.4072 778.1013 809.6884 881.7462 912.7098 945.6127 995.1172 1011.9169 1030.4392 1047.1849 1101.6542 1168.0229 1230.4419 1244.8103 1282.5191 1328.3055 1345.4873 1375.9945 1410.8459 1428.5874 1458.9073 1477.3578 1491.9544 1500.0559 1741.6597 1780.5943 3073.1126 3102.2552 3151.2478 3164.5923 3168.4379 3170.6596 3183.6528 3267.7455 Zero-point correction (Hartree): 0.141571 isoprene1NO32OO.cmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91288721 Electronic state : 2-A Cartesian coordinates (Angs): C -2.082493 1.827642 -0.705713 C -1.460201 0.719414 -1.063284 C -1.214045 -0.468676 -0.175255 O -1.738960 -0.210061 1.158719 O -0.951461 0.522482 1.884515 C -2.013085 -1.679651 -0.641235 C 0.260427 -0.849837 -0.096032 O 1.053829 0.340626 -0.110963 N 2.412512 0.099380 -0.083146 O 3.066557 1.091901 -0.109928 O 2.770564 -1.045529 -0.037149 H -2.231280 2.626747 -1.417796 H -2.450140 1.979385 0.299699 H -1.087460 0.597924 -2.075322 H -1.809793 -1.876617 -1.692014 H -3.074732 -1.473923 -0.522987 H -1.752211 -2.560659 -0.054814 H 0.450006 -1.417637 0.813583 H 0.520174 -1.459578 -0.960753 Rotational constants (GHz): 1.8220900 0.6992900 0.6555800 Vibrational harmonic frequencies (cm-1): 46.8679 63.9844 73.0872 98.1327 148.8416 169.9247 244.1743 250.9156 262.5438 305.6523 327.0210 370.5547 421.3185 542.1157 579.9951 646.9535 706.2765 740.9044 811.8929 819.9015 885.3277 959.1829 965.0954 997.1977 1007.2956 1034.2101 1045.4141 1105.8543 1175.7001 1226.3482 1242.8156 1284.8879 1319.4000 1330.4053 1372.0593 1413.2429 1435.4914 1457.0652 1489.3518 1497.8277 1502.0858 1743.0296 1760.4349 3073.7025 3092.1480 3148.5828 3153.3317 3166.4760 3171.3185 3184.3288 3268.5186 Zero-point correction (Hartree): 0.141563 isoprene1NO32OO.cmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91465481 Electronic state : 2-A Cartesian coordinates (Angs): C -3.200857 0.718581 -0.357184 C -2.340776 -0.242625 -0.643808 C -1.023346 -0.494054 0.038930 O -0.795126 0.479311 1.100262 O -0.621072 1.687936 0.656593 C -1.032887 -1.830449 0.764045 C 0.100306 -0.390422 -0.987254 O 1.336969 -0.845697 -0.433337 N 2.285895 0.135872 -0.130753 O 3.220288 -0.312954 0.450996 O 2.076647 1.254465 -0.488254 H -4.136176 0.792205 -0.894004 H -3.007401 1.456405 0.408984 H -2.574244 -0.965399 -1.419438 H -1.214435 -2.632914 0.050244 H -1.830631 -1.834278 1.503827 H -0.078559 -2.004877 1.255116 H -0.109373 -1.061537 -1.818760 H 0.193268 0.628621 -1.349150 Rotational constants (GHz): 2.1708500 0.7456600 0.6621800 Vibrational harmonic frequencies (cm-1): 14.1683 51.8703 77.1376 94.3315 175.1351 203.7550 228.0384 272.7387 289.3058 315.6537 343.4874 384.7388 431.3994 523.7792 617.8059 647.1362 691.5480 703.4994 790.2950 810.6553 883.7925 922.8325 947.5022 974.6177 998.8601 1031.1779 1053.2556 1080.2824 1184.0903 1215.1290 1252.6984 1290.1027 1318.3467 1345.0986 1373.2145 1407.0706 1426.2277 1459.9918 1480.3298 1491.2796 1502.8380 1738.7577 1777.3472 3081.0203 3112.4378 3157.7801 3166.1456 3172.3282 3181.3540 3189.3954 3265.4404 Zero-point correction (Hartree): 0.141582 isoprene1NO32OO.cmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91693488 Electronic state : 2-A Cartesian coordinates (Angs): C -3.253934 -0.706266 -0.424035 C -1.983722 -1.064644 -0.357742 C -0.855506 -0.242972 0.207313 O -1.372420 1.000059 0.778319 O -1.780407 1.851089 -0.109748 C -0.213563 -0.938488 1.396077 C 0.121169 0.083175 -0.916409 O 1.285439 0.766762 -0.442530 N 2.382220 -0.032434 -0.148643 O 3.288714 0.584403 0.308920 O 2.307517 -1.205629 -0.383531 H -3.991242 -1.382701 -0.833018 H -3.599932 0.258031 -0.078524 H -1.673754 -2.042519 -0.712629 H 0.177820 -1.907722 1.095013 H -0.963775 -1.081747 2.171146 H 0.597134 -0.335300 1.802854 H 0.402950 -0.823883 -1.442343 H -0.342142 0.784584 -1.604669 Rotational constants (GHz): 2.2769800 0.6906300 0.6209600 Vibrational harmonic frequencies (cm-1): 47.4146 64.7900 86.9337 105.3298 157.2375 233.8795 258.3210 282.0580 293.5096 313.0975 355.8978 402.6431 447.6064 529.5195 613.9409 658.8168 691.0516 703.6892 784.0165 815.8018 883.8851 919.2580 946.4722 975.2413 1001.7019 1034.9738 1050.0707 1085.5195 1175.5328 1219.0303 1255.4784 1300.0994 1322.1897 1350.3979 1373.4994 1409.2855 1428.0842 1460.0367 1474.8977 1490.4259 1507.9963 1738.6284 1766.0117 3079.0157 3133.0063 3156.1680 3166.5581 3170.3614 3181.7099 3190.5373 3265.8294 Zero-point correction (Hartree): 0.142061 isoprene1NO32OO.cmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91677240 Electronic state : 2-A Cartesian coordinates (Angs): C -3.238173 -0.575647 0.776842 C -2.201124 0.219964 0.969731 C -1.074796 0.456355 -0.002369 O -1.330466 -0.255956 -1.249826 O -1.172916 -1.539095 -1.154118 C -1.008489 1.917388 -0.418792 C 0.216383 -0.045260 0.624334 O 1.274059 0.282146 -0.284365 N 2.526937 -0.115259 0.145261 O 3.390359 0.138436 -0.631772 O 2.598031 -0.645783 1.217569 H -4.007627 -0.662377 1.531002 H -3.356164 -1.160248 -0.125002 H -2.116395 0.793914 1.887037 H -0.833296 2.539585 0.457884 H -1.956128 2.207186 -0.868029 H -0.204193 2.075395 -1.132896 H 0.376146 0.458364 1.577005 H 0.173754 -1.119785 0.777792 Rotational constants (GHz): 2.1737500 0.6182900 0.6137200 Vibrational harmonic frequencies (cm-1): 50.5858 54.3852 74.9285 128.8443 151.4588 171.6259 225.5372 265.3396 274.6523 292.5215 362.2499 370.4373 402.6634 533.8534 617.4876 628.2274 706.4069 739.2579 817.5198 822.7643 891.9257 951.5884 966.8741 976.9364 1003.0001 1032.3841 1051.8737 1095.3069 1181.6022 1217.9647 1258.0134 1298.1992 1306.9196 1338.1049 1369.6840 1410.9983 1432.7566 1459.0795 1490.4959 1498.4527 1509.3891 1739.6730 1765.1427 3081.5032 3104.4691 3158.0424 3167.8047 3173.9520 3175.0120 3181.9646 3265.9296 Zero-point correction (Hartree): 0.141806 isoprene1NO32OO.cmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91537250 Electronic state : 2-A Cartesian coordinates (Angs): C 2.716473 1.570426 -0.073334 C 1.429571 1.296155 0.047575 C 0.838638 -0.062890 0.302509 O 1.878903 -1.079507 0.329176 O 2.390133 -1.311719 -0.842961 C 0.213225 -0.137353 1.685829 C -0.140239 -0.456555 -0.813373 O -1.246441 0.450646 -0.834609 N -2.387474 0.048157 -0.144860 O -3.220529 0.895435 -0.115330 O -2.412572 -1.056976 0.312044 H 3.046315 2.585788 -0.241923 H 3.476892 0.803716 -0.015080 H 0.688167 2.085434 -0.020457 H -0.562890 0.620647 1.785805 H 0.978775 0.062760 2.432990 H -0.222852 -1.118842 1.860671 H 0.327958 -0.338439 -1.785547 H -0.481999 -1.479896 -0.684250 Rotational constants (GHz): 2.1604800 0.6798500 0.6273900 Vibrational harmonic frequencies (cm-1): 46.7266 64.6904 83.8852 113.7070 142.3514 214.8552 253.1154 278.8266 289.5307 295.3004 353.6889 419.5890 431.9009 488.4946 617.7991 682.3711 695.4251 707.7618 757.3540 814.4150 900.9698 916.1969 952.5569 994.7841 997.4997 1038.0523 1049.1676 1093.9137 1169.0416 1242.6401 1246.8041 1279.2811 1324.9448 1338.2924 1370.3932 1409.2218 1424.1674 1460.9475 1488.3522 1494.9262 1504.7957 1739.5705 1770.6578 3076.5549 3131.1403 3153.5997 3165.4509 3173.5943 3183.6028 3192.9703 3265.1984 Zero-point correction (Hartree): 0.141932 isoprene1NO32OO.cmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91430782 Electronic state : 2-A Cartesian coordinates (Angs): C 1.553508 1.852751 1.032498 C 0.736623 0.815565 0.988720 C 0.964348 -0.458812 0.224475 O 2.235803 -0.416280 -0.481632 O 2.233165 0.405564 -1.488546 C 1.101367 -1.642911 1.166956 C -0.121081 -0.704043 -0.831869 O -1.379688 -0.918140 -0.188427 N -2.248584 0.174507 -0.155738 O -3.238921 -0.058863 0.459618 O -1.922488 1.173382 -0.722863 H 1.307596 2.717142 1.632720 H 2.479554 1.881041 0.475072 H -0.181411 0.822364 1.568350 H 0.186589 -1.758636 1.744523 H 1.930755 -1.472332 1.850345 H 1.281213 -2.557369 0.602696 H -0.180700 0.119694 -1.533313 H 0.084929 -1.634058 -1.360111 Rotational constants (GHz): 1.8345700 0.7428900 0.7016500 Vibrational harmonic frequencies (cm-1): 35.9352 61.9597 67.6636 106.3613 146.6198 207.9235 224.6991 262.9435 285.4765 300.9164 353.8415 405.8286 439.1458 488.7791 619.9929 680.2384 685.3877 710.8370 756.0891 812.8085 901.3688 918.2412 958.7956 987.3096 994.2305 1036.0308 1052.8374 1090.2259 1175.6992 1237.1703 1246.9801 1278.7908 1317.6999 1336.1981 1369.2292 1407.0076 1423.1952 1460.7379 1487.2975 1492.8228 1503.9534 1740.7884 1773.8387 3076.1435 3109.1764 3155.7384 3165.2383 3168.3280 3182.8987 3201.1801 3267.1816 Zero-point correction (Hartree): 0.141633 isoprene1NO32OO.cmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91596647 Electronic state : 2-A Cartesian coordinates (Angs): C -2.525927 -1.103671 -1.366618 C -1.413409 -1.126843 -0.654009 C -1.036998 -0.146000 0.422050 O -2.062611 0.876485 0.566639 O -2.096844 1.710846 -0.428619 C -0.985866 -0.812746 1.786720 C 0.267496 0.584624 0.089804 O 1.277206 -0.430607 0.131138 N 2.547769 0.025691 -0.182083 O 3.367527 -0.835880 -0.169564 O 2.668771 1.192976 -0.415686 H -2.714692 -1.865533 -2.109745 H -3.275984 -0.334826 -1.241708 H -0.678117 -1.910027 -0.803969 H -0.281480 -1.640921 1.767243 H -1.973512 -1.195374 2.036344 H -0.673355 -0.098058 2.547394 H 0.225425 1.032665 -0.898447 H 0.473163 1.349498 0.838523 Rotational constants (GHz): 1.9872600 0.6301500 0.5931500 Vibrational harmonic frequencies (cm-1): 51.0707 53.8784 99.9366 120.7508 138.3833 162.4604 228.3568 251.5631 269.4622 292.2770 338.6690 374.5838 412.2956 500.8572 625.2975 650.3030 703.0880 748.7807 797.0378 819.7021 908.7889 949.7796 966.1318 997.8623 999.7413 1039.8708 1053.1506 1102.2905 1175.9525 1227.4962 1251.0631 1276.4140 1309.6228 1331.6495 1368.3372 1409.5411 1429.5656 1460.2053 1493.3472 1494.8046 1522.7339 1738.9390 1768.2414 3076.9182 3095.6447 3155.8561 3170.5006 3175.3837 3176.4396 3185.6437 3264.8836 Zero-point correction (Hartree): 0.141737 isoprene1NO32OO.cpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91667322 Electronic state : 2-A Cartesian coordinates (Angs): C 0.404616 1.943565 0.789913 C 0.528817 0.664128 1.096429 C 1.023069 -0.409212 0.167059 O 1.594694 0.182845 -1.040679 O 2.692474 0.832924 -0.811463 C 2.054773 -1.310385 0.823930 C -0.120983 -1.257661 -0.384135 O -1.146496 -0.460977 -0.974849 N -2.167194 -0.066127 -0.115730 O -2.899876 0.726063 -0.610190 O -2.209043 -0.562253 0.973919 H 0.023468 2.647132 1.516481 H 0.684766 2.330169 -0.180403 H 0.235840 0.301937 2.075672 H 1.624223 -1.769783 1.712472 H 2.920155 -0.721263 1.115146 H 2.371279 -2.094148 0.135697 H 0.246305 -1.865218 -1.209615 H -0.531456 -1.897362 0.391576 Rotational constants (GHz): 1.9645400 0.7761300 0.7314800 Vibrational harmonic frequencies (cm-1): 55.2778 58.7375 101.8941 119.4766 142.0862 214.8273 232.3103 249.1350 279.7088 323.4399 363.5532 406.4831 438.1939 520.1742 600.4048 658.1199 685.2142 734.3342 756.4380 811.6665 871.4015 922.4444 943.4381 997.9658 1010.9194 1032.6694 1045.1057 1099.3681 1165.8306 1217.8100 1253.7048 1287.1460 1330.8528 1343.8786 1372.1780 1405.8781 1423.7361 1458.4169 1472.2652 1489.6807 1504.6133 1738.4757 1771.5973 3074.3613 3113.3036 3148.5610 3173.8749 3176.6483 3177.8997 3186.8868 3267.3912 Zero-point correction (Hartree): 0.141770 isoprene1NO32OO.cpmpp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91365803 Electronic state : 2-A Cartesian coordinates (Angs): C -1.641108 2.086269 0.052789 C -1.570600 1.032395 -0.739643 C -1.047584 -0.326292 -0.363491 O -0.625301 -0.337783 1.029705 O -1.620553 -0.304593 1.861070 C -2.076949 -1.417377 -0.607847 C 0.233968 -0.654617 -1.126327 O 1.238763 0.333512 -0.911622 N 2.194353 0.031608 0.063787 O 2.223515 -1.079386 0.500629 O 2.890707 0.961280 0.310779 H -2.033299 3.023567 -0.315611 H -1.318310 2.052506 1.084105 H -1.903688 1.100285 -1.770822 H -2.328419 -1.448438 -1.667523 H -2.978478 -1.205981 -0.040084 H -1.681679 -2.387282 -0.307382 H 0.605746 -1.637702 -0.850501 H 0.034242 -0.624729 -2.196067 Rotational constants (GHz): 1.7257700 0.7924200 0.7553600 Vibrational harmonic frequencies (cm-1): 44.5316 54.0013 81.0527 89.3806 134.6300 196.5982 225.9704 245.0817 280.1118 318.7330 367.8581 401.4464 434.1767 515.4215 605.3241 656.6707 684.6881 727.5784 757.7747 812.1814 879.9705 912.9550 942.3077 996.8139 1015.8801 1032.9951 1044.8683 1096.3846 1162.6340 1229.2521 1252.0646 1287.4321 1329.3687 1342.4416 1374.2711 1405.6551 1426.0426 1459.5696 1477.3654 1489.8567 1504.4377 1742.4029 1779.4455 3075.7818 3111.3629 3148.6591 3164.5769 3173.3198 3177.9554 3183.1881 3267.5785 Zero-point correction (Hartree): 0.141520 isoprene1NO32OO.cpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91280298 Electronic state : 2-A Cartesian coordinates (Angs): C 0.379477 1.795659 1.137057 C 0.596059 0.499609 1.274178 C 1.010416 -0.439937 0.175477 O 1.277355 0.297891 -1.060206 O 2.345334 1.027493 -0.988699 C 2.256576 -1.230839 0.545664 C -0.128085 -1.406660 -0.205202 O -1.402915 -1.077429 0.347711 N -2.045584 -0.001581 -0.254787 O -3.042583 0.314433 0.309568 O -1.544765 0.455957 -1.239103 H 0.077741 2.392925 1.985760 H 0.498806 2.299136 0.187348 H 0.459307 0.018683 2.236798 H 2.070051 -1.786605 1.463442 H 3.091470 -0.553868 0.701627 H 2.507500 -1.934346 -0.248978 H -0.188711 -1.492757 -1.288863 H 0.056872 -2.385846 0.229166 Rotational constants (GHz): 1.8787400 0.8346700 0.7838000 Vibrational harmonic frequencies (cm-1): 54.0682 67.5993 96.5002 119.0636 147.0060 229.8280 254.0301 259.7596 293.4696 326.4927 351.6014 398.7862 413.1788 515.5581 607.0336 649.9275 690.3348 746.5008 755.1940 815.1515 878.6423 912.0648 953.5505 990.1621 1000.8045 1031.6992 1048.7766 1101.3653 1173.2009 1205.4912 1247.6775 1290.8893 1325.9409 1341.3435 1381.2265 1403.0306 1425.6235 1459.3512 1476.7289 1487.6435 1505.2333 1738.4583 1775.6981 3071.3602 3107.8341 3145.7889 3167.2751 3174.0198 3178.4310 3184.1277 3267.4160 Zero-point correction (Hartree): 0.141798 isoprene1NO32OO.cpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91477304 Electronic state : 2-A Cartesian coordinates (Angs): C -1.751917 1.973017 -0.687716 C -1.327014 0.794067 -1.102745 C -1.073137 -0.411087 -0.239202 O -1.320731 -0.103383 1.164233 O -2.580772 0.040323 1.434723 C -1.927994 -1.596002 -0.664466 C 0.391099 -0.823939 -0.261918 O 1.164022 0.326474 0.090168 N 2.527129 0.098799 0.105202 O 3.159356 1.055735 0.416347 O 2.905103 -1.000728 -0.191153 H -1.909104 2.776927 -1.392716 H -1.956294 2.176203 0.354216 H -1.128943 0.622397 -2.156294 H -1.715058 -1.844123 -1.703122 H -2.978312 -1.335279 -0.573442 H -1.717093 -2.463746 -0.039915 H 0.568585 -1.623107 0.456352 H 0.664268 -1.164578 -1.259749 Rotational constants (GHz): 1.9746300 0.6486300 0.6005500 Vibrational harmonic frequencies (cm-1): 51.5382 62.2550 72.4207 136.0820 142.2106 166.4601 217.6009 253.8123 273.3760 299.4994 332.7907 382.4515 406.1245 511.2753 604.2759 659.1104 703.3511 755.0286 784.4076 820.9381 884.8985 957.2820 959.6195 998.8450 1014.4572 1032.8354 1044.5642 1102.5425 1169.4666 1221.8369 1250.0743 1286.0223 1323.8928 1330.5486 1370.4760 1407.1026 1433.3833 1459.0502 1486.9476 1503.7227 1506.4694 1744.6316 1764.0470 3076.9443 3093.8614 3148.0905 3154.5565 3166.0901 3180.0375 3183.8049 3268.6984 Zero-point correction (Hartree): 0.141610 isoprene1NO32OO.cppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91482029 Electronic state : 2-A Cartesian coordinates (Angs): C 2.943245 -0.780051 -0.922393 C 2.224331 0.322051 -0.799884 C 0.942974 0.452143 -0.021826 O 0.629550 -0.802862 0.650433 O 1.391243 -1.032257 1.675224 C 1.004530 1.585308 0.987852 C -0.207309 0.612005 -1.012144 O -1.439259 0.878914 -0.341324 N -2.288869 -0.217942 -0.156082 O -3.202894 0.041577 0.557169 O -2.030606 -1.234017 -0.725506 H 3.854068 -0.779400 -1.504264 H 2.659220 -1.705752 -0.440948 H 2.542169 1.239723 -1.284590 H 1.158120 2.525679 0.459162 H 1.832676 1.425024 1.671977 H 0.073952 1.645450 1.548120 H -0.031021 1.486324 -1.636053 H -0.298003 -0.271030 -1.638426 Rotational constants (GHz): 1.9990000 0.7071800 0.6976000 Vibrational harmonic frequencies (cm-1): 45.9821 58.5948 70.2985 92.6959 124.1751 210.5038 224.3981 264.4904 289.1018 314.9221 355.4306 401.8752 440.7829 505.6138 619.6721 665.5867 687.3252 703.8272 763.8573 811.6953 887.8553 927.9443 949.3219 979.0342 1001.6278 1032.6835 1050.1247 1081.4570 1182.8357 1226.6915 1256.6225 1284.0212 1321.6591 1349.3215 1376.2511 1404.1585 1429.6722 1457.1076 1478.8504 1489.5380 1504.2974 1738.6104 1780.4242 3082.1229 3115.0133 3157.2961 3167.7977 3178.5405 3181.3119 3182.0410 3266.5117 Zero-point correction (Hartree): 0.141637 isoprene1NO32OO.cpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91643584 Electronic state : 2-A Cartesian coordinates (Angs): C -3.129002 -1.057766 -0.339088 C -1.916026 -1.164778 0.174664 C -0.841935 -0.111263 0.119872 O -1.359670 1.095867 -0.520387 O -2.174764 1.762702 0.234786 C -0.304381 0.221955 1.499768 C 0.228767 -0.579787 -0.860914 O 1.365671 0.287670 -0.886577 N 2.425117 -0.077402 -0.064376 O 3.304310 0.721163 -0.070884 O 2.348576 -1.115283 0.529960 H -3.835461 -1.871113 -0.251711 H -3.460741 -0.160895 -0.844011 H -1.615108 -2.072686 0.687536 H 0.137399 -0.669024 1.941723 H -1.117470 0.571140 2.129615 H 0.452223 1.003586 1.437065 H 0.534685 -1.597171 -0.637601 H -0.168878 -0.529150 -1.872987 Rotational constants (GHz): 2.2867000 0.6660000 0.6101100 Vibrational harmonic frequencies (cm-1): 53.3775 60.3050 87.9087 101.9909 131.5473 223.3245 247.4314 281.6221 292.5821 314.1940 359.0348 418.2669 433.2403 509.3228 625.8832 670.9144 688.4343 705.8675 764.1161 815.6286 888.3981 921.6756 946.8697 982.8533 1000.7276 1036.8460 1048.4633 1085.5209 1170.8529 1228.5257 1257.1387 1289.9524 1321.1701 1349.3532 1373.3234 1405.0791 1430.0989 1456.8235 1474.4271 1487.2701 1510.2702 1736.1108 1768.2740 3080.7788 3118.3875 3157.9893 3168.1033 3177.9749 3181.4908 3183.4082 3266.0992 Zero-point correction (Hartree): 0.141905 isoprene1NO32OO.cpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91622961 Electronic state : 2-A Cartesian coordinates (Angs): C 2.986293 1.369987 -0.385627 C 2.030568 1.083333 0.480489 C 0.999155 -0.003596 0.321716 O 1.245452 -0.745770 -0.909430 O 2.260815 -1.546487 -0.820805 C 0.986912 -0.943741 1.515383 C -0.344690 0.661973 0.066125 O -1.340215 -0.367022 0.092631 N -2.626871 0.090605 -0.126887 O -3.440249 -0.776115 -0.115375 O -2.770318 1.269010 -0.294067 H 3.687177 2.167771 -0.184398 H 3.110325 0.817299 -1.306743 H 1.938437 1.647084 1.403214 H 0.676171 -0.389243 2.400616 H 1.984227 -1.341447 1.678660 H 0.289981 -1.761622 1.349512 H -0.551945 1.397735 0.841669 H -0.339593 1.151532 -0.906470 Rotational constants (GHz): 2.2104700 0.6075000 0.5546800 Vibrational harmonic frequencies (cm-1): 54.5734 59.5484 66.1619 115.2004 151.4629 170.3583 233.0801 256.2325 280.9346 298.3843 345.6072 364.6348 413.2989 512.2601 621.9521 640.8753 715.4501 750.5202 788.2062 820.7804 898.9919 953.0795 968.8272 984.7753 1001.6680 1034.8131 1050.3169 1093.9582 1175.8877 1228.3508 1260.1682 1284.8766 1310.2518 1337.7301 1371.9758 1407.2847 1435.8200 1457.6990 1488.3946 1496.9973 1508.2342 1737.8302 1765.2048 3083.8359 3097.3934 3155.4093 3160.4204 3169.5641 3182.2337 3183.9688 3266.3544 Zero-point correction (Hartree): 0.141729 isoprene1NO32OO.cptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91447479 Electronic state : 2-A Cartesian coordinates (Angs): C 2.541753 1.741355 0.120770 C 1.327875 1.275975 0.358606 C 0.832684 -0.105033 0.026817 O 1.855707 -0.848198 -0.697716 O 2.829614 -1.249569 0.059079 C 0.407265 -0.864442 1.270116 C -0.273318 -0.041424 -1.035060 O -1.375556 0.736723 -0.565582 N -2.442042 0.024345 -0.018582 O -3.279680 0.739068 0.427687 O -2.406149 -1.170167 -0.062087 H 2.802774 2.753108 0.397425 H 3.310590 1.138682 -0.342904 H 0.580376 1.905150 0.829835 H -0.400584 -0.325787 1.765096 H 1.244824 -0.934009 1.958448 H 0.058852 -1.862659 1.010318 H 0.086969 0.492956 -1.911643 H -0.598550 -1.039296 -1.315030 Rotational constants (GHz): 2.2637300 0.6675200 0.5932800 Vibrational harmonic frequencies (cm-1): 45.8400 64.1998 76.7231 110.1566 135.1290 213.3927 235.8985 282.0633 297.4321 329.6690 349.3876 388.6534 433.5175 503.8666 627.5095 667.0180 689.0244 715.6952 759.3277 812.7706 895.7897 911.1426 949.7172 995.3819 997.0610 1039.4864 1044.0566 1094.9276 1170.2465 1229.1851 1263.6688 1291.7963 1319.0215 1336.2997 1372.5898 1404.7440 1426.1900 1461.0892 1485.5455 1489.3677 1508.0155 1738.7513 1772.8957 3079.6056 3115.5202 3153.5723 3174.4093 3177.7176 3179.5783 3185.0543 3264.3701 Zero-point correction (Hartree): 0.141848 isoprene1NO32OO.cptpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91385848 Electronic state : 2-A Cartesian coordinates (Angs): C 1.213124 2.121215 0.490213 C 0.601761 0.974746 0.728998 C 0.923500 -0.344711 0.083174 O 1.987435 -0.179385 -0.898175 O 3.160161 -0.044870 -0.360355 C 1.304959 -1.392624 1.112535 C -0.223039 -0.830186 -0.813015 O -1.415960 -0.988606 -0.044593 N -2.335254 0.062103 -0.110412 O -3.234397 -0.081330 0.653725 O -2.134801 0.939580 -0.894558 H 0.916379 3.019197 1.013234 H 2.023885 2.203677 -0.220512 H -0.197134 0.924253 1.462807 H 0.439928 -1.598500 1.741524 H 2.120259 -1.033005 1.733508 H 1.608560 -2.314002 0.615864 H -0.383774 -0.144126 -1.639231 H -0.002654 -1.825970 -1.194094 Rotational constants (GHz): 2.1338000 0.7040600 0.6370200 Vibrational harmonic frequencies (cm-1): 38.3168 62.5892 69.1799 97.5939 126.2664 215.1540 235.4199 265.4454 278.1073 332.4439 356.2872 381.1688 433.9830 509.7062 627.4270 661.8126 681.2038 721.1238 758.7089 811.9234 894.5582 916.7985 957.6677 990.1616 998.6631 1042.7030 1045.6945 1092.9226 1179.2337 1224.6709 1263.1868 1291.1628 1314.6868 1335.5682 1373.2817 1404.8013 1425.6735 1460.4208 1486.6249 1490.5136 1506.6919 1738.8505 1775.8737 3075.3473 3109.5945 3150.9098 3164.1891 3176.9902 3179.3949 3181.5620 3265.9088 Zero-point correction (Hartree): 0.141652 isoprene1NO32OO.cpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91541872 Electronic state : 2-A Cartesian coordinates (Angs): C 2.192144 1.926958 -0.505508 C 1.253416 1.318378 0.197978 C 0.985820 -0.162210 0.207405 O 1.889645 -0.844473 -0.711576 O 3.100351 -0.937115 -0.256880 C 1.103093 -0.752690 1.600449 C -0.362668 -0.484947 -0.441682 O -1.340752 0.190136 0.353897 N -2.641711 0.025157 -0.094467 O -3.440473 0.597197 0.574967 O -2.803611 -0.651997 -1.068034 H 2.310995 2.999613 -0.445085 H 2.872286 1.387303 -1.150151 H 0.590803 1.886952 0.840917 H 0.354671 -0.295568 2.245136 H 2.091214 -0.553944 2.005336 H 0.935354 -1.829072 1.568861 H -0.389669 -0.115633 -1.465352 H -0.545790 -1.558667 -0.429223 Rotational constants (GHz): 2.2701200 0.5849500 0.5544400 Vibrational harmonic frequencies (cm-1): 50.5068 55.2443 96.9342 120.3819 129.9264 161.4054 219.4472 263.6346 272.0749 305.5965 348.9439 362.6602 393.0625 508.0058 620.4918 654.3355 708.1896 752.7778 790.5794 819.6350 904.9600 950.4815 963.5302 998.1520 1001.6427 1041.8475 1047.1294 1107.5208 1176.6716 1217.0975 1264.3079 1294.8719 1297.9697 1331.7837 1370.5900 1406.0678 1432.2025 1459.0237 1490.2659 1500.1224 1520.8017 1737.9613 1769.3003 3078.5057 3092.6137 3155.4506 3157.0851 3176.5937 3178.6010 3188.5096 3265.5738 Zero-point correction (Hartree): 0.141727 isoprene1NO32OO.ctmmt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04990787 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93935695 T1 diagnostic: 0.023566 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90638492 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91592664 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91297958 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92059272 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68285426 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67494960 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91804708 Electronic state : 2-A Cartesian coordinates (Angs): C 0.006139 2.075959 -0.882012 C 0.352616 1.474825 0.244069 C 1.081111 0.165423 0.336216 O 1.684900 -0.049747 -0.982640 O 2.323575 -1.172495 -1.061051 C 2.186037 0.195528 1.379149 C 0.136719 -1.001161 0.618484 O -0.944393 -1.047253 -0.311178 N -2.079545 -0.331927 0.054318 O -2.876143 -0.257465 -0.823078 O -2.140445 0.094827 1.172032 H -0.530232 3.014138 -0.858662 H 0.246328 1.659996 -1.850375 H 0.089023 1.906912 1.202678 H 1.761962 0.428122 2.354937 H 2.911064 0.964937 1.120390 H 2.689746 -0.767953 1.427461 H 0.667947 -1.936556 0.457402 H -0.234705 -0.952492 1.637822 Rotational constants (GHz): 1.8148700 0.8047100 0.7650300 Vibrational harmonic frequencies (cm-1): 50.3693 60.4448 100.7466 112.7268 136.6917 220.4462 228.3707 253.5939 266.8922 325.6792 337.0608 442.1415 483.5042 501.3958 570.3938 654.6141 689.7939 716.5096 780.9818 811.7525 870.1162 921.7553 950.5235 1000.9795 1004.5312 1035.5540 1042.5593 1098.6969 1169.6232 1199.7760 1260.0671 1300.5979 1333.8626 1343.2771 1369.9012 1406.3775 1416.5413 1459.4089 1477.6857 1491.9963 1502.7026 1738.1190 1769.9138 3077.1014 3123.2701 3156.0867 3163.8268 3178.7181 3183.5913 3189.7677 3269.5981 Zero-point correction (Hartree): 0.141817 isoprene1NO32OO.ctmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460447 Electronic state : 2-A Cartesian coordinates (Angs): C 0.154340 2.116899 -0.988161 C 0.543691 1.572727 0.152337 C 1.089672 0.184049 0.314139 O 1.292614 -0.338456 -1.036966 O 1.690477 -1.568250 -1.035978 C 2.448023 0.186999 1.003992 C 0.116343 -0.720654 1.089933 O -1.221712 -0.224751 1.173092 N -1.957167 -0.322673 0.000221 O -3.032127 0.177984 0.084234 O -1.445632 -0.885273 -0.923170 H -0.230109 3.126836 -1.007635 H 0.205481 1.579725 -1.924715 H 0.467879 2.128134 1.080778 H 2.367159 0.680202 1.971503 H 3.167498 0.726076 0.390991 H 2.796160 -0.834483 1.150345 H 0.138826 -1.726484 0.676510 H 0.405905 -0.751450 2.137535 Rotational constants (GHz): 1.7153400 0.8875500 0.8226300 Vibrational harmonic frequencies (cm-1): 48.8651 67.6289 86.9706 119.7937 158.6928 215.6308 254.8286 268.1085 282.5951 330.1006 353.3055 374.8897 488.5801 508.0586 574.8429 650.6507 694.3233 734.3795 770.9826 816.5232 883.0597 919.7785 958.5489 993.7059 1004.7015 1039.0266 1051.2010 1099.8685 1163.8131 1194.0292 1256.4734 1308.4907 1330.6958 1339.0672 1378.6913 1404.2091 1421.6644 1459.1862 1480.7851 1491.0601 1503.6770 1737.9084 1772.1726 3074.7909 3117.2772 3155.8964 3162.3368 3173.7401 3175.3976 3185.4646 3270.2008 Zero-point correction (Hartree): 0.141945 isoprene1NO32OO.ctmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91609773 Electronic state : 2-A Cartesian coordinates (Angs): C -1.922190 2.195879 0.184357 C -1.445291 1.287435 -0.647989 C -1.196458 -0.157945 -0.327257 O -1.477051 -0.320710 1.097191 O -1.287707 -1.535427 1.503518 C -2.125656 -1.069282 -1.117896 C 0.245657 -0.561304 -0.590732 O 1.072515 0.345402 0.144393 N 2.426277 0.102335 0.008478 O 3.102455 0.844379 0.644868 O 2.754484 -0.795545 -0.716000 H -2.082142 3.211227 -0.149412 H -2.158656 1.962895 1.212531 H -1.209810 1.552242 -1.673796 H -1.989913 -0.898437 -2.184770 H -3.156990 -0.840122 -0.857529 H -1.918841 -2.113208 -0.890830 H 0.417932 -1.581235 -0.254293 H 0.460537 -0.483188 -1.655894 Rotational constants (GHz): 1.7216400 0.7053900 0.6386200 Vibrational harmonic frequencies (cm-1): 41.4231 52.2229 56.6170 124.4748 138.7568 179.4125 221.1369 234.3941 264.1469 321.8716 323.6578 358.0172 471.7477 512.7058 575.8285 639.8202 702.2534 742.6834 818.1626 823.0989 880.6328 957.8483 965.1910 1000.5696 1009.7328 1037.9731 1043.4567 1105.2490 1161.3860 1217.0100 1249.4140 1301.7225 1326.7013 1335.3600 1367.5966 1405.6123 1429.0068 1459.8102 1489.1902 1500.5651 1509.8230 1743.2150 1763.2769 3078.0861 3101.2731 3157.0743 3163.3304 3166.9620 3169.5109 3186.2491 3272.3125 Zero-point correction (Hartree): 0.141605 isoprene1NO32OO.ctpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91485844 Electronic state : 2-A Cartesian coordinates (Angs): C 3.189458 -0.965992 -0.410512 C 2.436424 0.099976 -0.623815 C 1.093619 0.369345 -0.003095 O 0.898602 -0.675690 0.994251 O -0.201832 -0.528704 1.665219 C 1.049829 1.728597 0.673821 C 0.037722 0.222978 -1.101764 O -1.233536 0.748058 -0.725645 N -2.174393 -0.183871 -0.276328 O -3.121209 0.336743 0.214815 O -1.947821 -1.342110 -0.456061 H 4.145052 -1.067466 -0.905445 H 2.886722 -1.756250 0.261517 H 2.771416 0.879308 -1.300278 H 1.233778 2.506536 -0.066629 H 1.823545 1.779468 1.437539 H 0.075995 1.896097 1.124932 H 0.337611 0.828943 -1.955686 H -0.049300 -0.815322 -1.410088 Rotational constants (GHz): 2.1707000 0.7324400 0.7211700 Vibrational harmonic frequencies (cm-1): 42.4500 55.9909 69.1462 89.7423 144.1474 221.0448 234.9893 249.0350 285.3521 317.5272 362.6396 404.2985 452.9556 501.8724 583.5759 647.9690 683.8446 703.9029 786.4159 810.1610 879.5570 921.8941 955.0500 989.8561 1003.9761 1039.0883 1054.7934 1086.4290 1192.6453 1213.5260 1252.0296 1292.7426 1325.0223 1349.5792 1375.5518 1404.4999 1429.4795 1455.3854 1475.2665 1489.2592 1504.2964 1738.1798 1783.1224 3079.5861 3106.0731 3153.6544 3171.7488 3174.0606 3181.0569 3185.3609 3270.5778 Zero-point correction (Hartree): 0.141657 isoprene1NO32OO.ctptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394594 Electronic state : 2-A Cartesian coordinates (Angs): C -3.211409 -1.145076 -0.544765 C -2.197696 -1.067818 0.300327 C -1.125290 -0.011147 0.296128 O -1.414718 0.851287 -0.844697 O -0.868763 2.025041 -0.764776 C -1.125453 0.779446 1.592997 C 0.201791 -0.708740 0.014892 O 1.242379 0.262336 0.156252 N 2.510669 -0.239422 -0.077809 O 3.365920 0.577544 0.037611 O 2.599534 -1.402129 -0.357433 H -3.940210 -1.937766 -0.450992 H -3.348588 -0.428934 -1.342163 H -2.089077 -1.800986 1.092609 H -0.980307 0.088957 2.423371 H -2.087480 1.273729 1.713307 H -0.332627 1.519979 1.600969 H 0.354639 -1.517076 0.729775 H 0.202485 -1.114572 -0.995348 Rotational constants (GHz): 2.0323700 0.6558700 0.5819000 Vibrational harmonic frequencies (cm-1): 31.9258 55.5216 59.5834 76.0816 141.4224 165.6903 229.6743 252.2203 271.9250 303.1574 346.1735 360.2613 445.2445 530.9389 581.2297 627.1967 712.8324 738.6870 809.8937 820.4172 893.3525 951.2654 970.5826 986.0962 1006.3572 1041.3834 1055.5022 1096.7591 1188.4851 1211.7454 1262.1082 1286.1828 1310.3592 1340.6813 1369.8786 1408.2167 1435.2712 1455.5143 1486.7429 1499.7108 1508.5459 1737.8692 1765.4766 3083.0146 3091.6227 3151.4642 3155.4905 3173.2970 3185.9637 3192.2905 3271.2529 Zero-point correction (Hartree): 0.141548 isoprene1NO32OO.cttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91537155 Electronic state : 2-A Cartesian coordinates (Angs): C -2.666697 -1.808973 -0.028389 C -1.419467 -1.418731 0.174095 C -0.927014 -0.000775 0.145678 O -2.059011 0.820315 -0.268176 O -1.767480 2.083986 -0.308881 C -0.445404 0.447007 1.515565 C 0.131830 0.186210 -0.949855 O 1.252348 -0.668309 -0.708839 N 2.341344 -0.086465 -0.061026 O 3.198105 -0.875101 0.177046 O 2.302330 1.086089 0.168443 H -2.924835 -2.857391 0.021322 H -3.460520 -1.108617 -0.245853 H -0.643166 -2.144312 0.390262 H 0.364562 -0.201723 1.848872 H -1.263399 0.361044 2.228635 H -0.088462 1.473043 1.481030 H -0.265791 -0.145590 -1.906992 H 0.442382 1.224539 -1.009413 Rotational constants (GHz): 1.8818000 0.7433400 0.6193800 Vibrational harmonic frequencies (cm-1): 44.6029 64.7304 65.9050 99.7184 129.8564 212.7553 231.7311 268.8682 280.9351 331.7379 339.4555 393.8893 436.8576 543.6818 571.6198 676.5880 686.9638 714.3531 759.3991 813.5675 896.2438 913.4044 974.6577 990.5574 999.9849 1044.4067 1048.4832 1089.8711 1178.8730 1214.0527 1257.9001 1291.0694 1324.8280 1344.0343 1369.9125 1402.0372 1421.0868 1460.8383 1488.3297 1490.8881 1503.4078 1738.9416 1772.2481 3077.9563 3115.5933 3150.2376 3176.7751 3178.5372 3188.2176 3189.3656 3269.2371 Zero-point correction (Hartree): 0.141769 isoprene1NO32OO.cttpm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91466636 Electronic state : 2-A Cartesian coordinates (Angs): C 3.174191 1.118091 -0.367004 C 1.912853 1.213005 0.018907 C 0.953030 0.069030 0.187480 O 1.747527 -1.147735 0.041574 O 1.006385 -2.207156 -0.053349 C 0.332446 0.053438 1.574913 C -0.073533 0.128533 -0.952322 O -1.306531 -0.536622 -0.669236 N -2.296632 0.257169 -0.109785 O -2.067578 1.424890 0.047197 O -3.283394 -0.352533 0.147015 H 3.784791 2.005011 -0.461217 H 3.635312 0.166289 -0.588914 H 1.475833 2.181191 0.240598 H -0.213292 0.978336 1.750842 H 1.124344 -0.036347 2.315818 H -0.345269 -0.793257 1.670420 H -0.273734 1.160790 -1.221136 H 0.323235 -0.401534 -1.815365 Rotational constants (GHz): 2.0161000 0.7403300 0.6325800 Vibrational harmonic frequencies (cm-1): 38.8875 61.5240 73.7029 91.1972 104.6248 211.1640 263.7626 277.1727 290.6698 313.7860 353.4580 419.9545 455.8139 509.1440 585.0737 657.8083 684.3432 713.0271 782.2604 817.2051 884.4060 922.6504 958.7217 990.7640 1002.5673 1045.9614 1050.6019 1087.9787 1171.2994 1217.3292 1251.6338 1294.7832 1324.5794 1345.2849 1376.8439 1401.0125 1433.1675 1455.8066 1471.4914 1493.5390 1508.6604 1737.9817 1762.8150 3079.5859 3123.0201 3162.1018 3166.2661 3172.5628 3183.5774 3185.8629 3270.9822 Zero-point correction (Hartree): 0.141790 isoprene1NO32OO.cttpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91482607 Electronic state : 2-A Cartesian coordinates (Angs): C 1.018745 2.438278 0.112066 C 0.483162 1.315417 0.559022 C 0.981367 -0.071951 0.275147 O 2.164333 0.078031 -0.563664 O 2.687818 -1.063600 -0.889377 C 1.352576 -0.798624 1.556400 C -0.021398 -0.877595 -0.564113 O -1.249729 -1.027929 0.150816 N -2.265710 -0.127675 -0.174307 O -3.205686 -0.231396 0.546467 O -2.095285 0.605876 -1.101249 H 0.591350 3.392615 0.384903 H 1.887642 2.444317 -0.530297 H -0.382472 1.347037 1.213128 H 0.461319 -0.919816 2.170126 H 2.086854 -0.217937 2.111521 H 1.761782 -1.780081 1.326029 H -0.189727 -0.401826 -1.525761 H 0.344911 -1.891585 -0.704574 Rotational constants (GHz): 1.8420800 0.7448900 0.6641600 Vibrational harmonic frequencies (cm-1): 36.0998 63.3452 70.0496 100.2393 123.5637 217.2204 232.6085 244.1599 268.9143 329.4844 355.6689 398.2266 430.0125 542.2726 571.5713 669.5767 683.1705 717.6599 757.6179 813.3666 898.4255 919.2542 969.5130 988.8428 999.6811 1047.8220 1056.2709 1092.6254 1185.9109 1210.5563 1251.7966 1293.6909 1321.7333 1344.0775 1369.6370 1402.0452 1421.1796 1459.8706 1488.0653 1493.5739 1505.0385 1740.3237 1773.2279 3078.6791 3123.6977 3159.5758 3165.7470 3169.0445 3185.1861 3187.4319 3270.7935 Zero-point correction (Hartree): 0.141698 isoprene1NO32OO.ctttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91623738 Electronic state : 2-A Cartesian coordinates (Angs): C 2.314081 1.952984 -0.782830 C 1.328810 1.472357 -0.043224 C 1.083103 0.020847 0.254117 O 2.112954 -0.725408 -0.461204 O 2.033007 -2.004120 -0.260003 C 1.180507 -0.271111 1.741572 C -0.243965 -0.452243 -0.346814 O -1.252810 0.322586 0.309921 N -2.543717 0.032909 -0.102637 O -3.367581 0.684894 0.454467 O -2.674441 -0.809966 -0.942075 H 2.412947 3.018979 -0.931821 H 3.045118 1.312699 -1.255439 H 0.610661 2.139405 0.419645 H 0.438049 0.319701 2.274477 H 2.171365 0.000540 2.100810 H 1.001203 -1.327054 1.932147 H -0.263788 -0.264144 -1.419168 H -0.393781 -1.511378 -0.147957 Rotational constants (GHz): 1.8405400 0.6520400 0.5778000 Vibrational harmonic frequencies (cm-1): 46.2394 52.4307 79.1186 113.0883 141.8874 161.2062 212.2761 243.8871 267.4695 310.3244 327.3141 364.0385 416.3217 543.9218 572.7736 644.3909 705.3558 745.8694 802.4244 819.3932 903.7882 949.7771 979.1343 997.5297 1001.1699 1047.6826 1051.7004 1106.1888 1184.7592 1209.7917 1244.8706 1292.5481 1311.7806 1338.4897 1366.9113 1404.6617 1428.2798 1459.5745 1492.6897 1498.4659 1521.5326 1740.7959 1768.9896 3081.1670 3096.9582 3162.8008 3163.6458 3167.7284 3179.5870 3191.6028 3269.5598 Zero-point correction (Hartree): 0.141665 isoprene1NO32OO.hmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91350828 Electronic state : 2-A Cartesian coordinates (Angs): C -1.651741 2.133320 0.160353 C -1.788966 0.877346 0.546049 C -1.222296 -0.326175 -0.148024 O -0.685438 -1.243650 0.860176 O 0.095160 -0.654420 1.712780 C -2.318231 -1.143331 -0.817885 C -0.133269 -0.033333 -1.173506 O 0.926054 0.776052 -0.671524 N 2.042335 0.088078 -0.186624 O 2.820099 0.811046 0.342186 O 2.098762 -1.090833 -0.372347 H -2.146719 2.930196 0.697138 H -1.038296 2.422046 -0.682562 H -2.393198 0.634726 1.413900 H -2.761559 -0.569963 -1.629701 H -3.095723 -1.379612 -0.094127 H -1.911112 -2.074594 -1.210980 H 0.260351 -0.964179 -1.573058 H -0.560168 0.552312 -1.986333 Rotational constants (GHz): 1.7600000 0.8784800 0.7921600 Vibrational harmonic frequencies (cm-1): 56.0055 70.9746 85.9318 98.5312 133.4046 204.6070 219.2782 231.5647 281.7679 324.7229 351.0639 391.8140 446.1491 531.8908 546.2532 664.4883 685.3674 710.8675 772.9258 809.8076 874.6788 909.5170 940.9011 987.1481 1008.6378 1037.0682 1063.9056 1100.0264 1142.2978 1208.6530 1283.2505 1293.5567 1330.1839 1344.3261 1376.0834 1410.4927 1424.4358 1461.3604 1478.9566 1492.6316 1500.4468 1745.2145 1782.4550 3074.2162 3109.6390 3152.9502 3161.7478 3168.9937 3173.3129 3182.5048 3260.8938 Zero-point correction (Hartree): 0.141469 isoprene1NO32OO.hmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91284103 Electronic state : 2-A Cartesian coordinates (Angs): C -1.082721 2.264565 0.315227 C -1.707812 1.103382 0.385426 C -1.304884 -0.149174 -0.334083 O -1.502317 -1.309197 0.539463 O -1.193609 -1.080994 1.779265 C -2.231457 -0.426225 -1.511379 C 0.131367 -0.190928 -0.827857 O 0.994961 0.021972 0.290442 N 2.339715 -0.037804 -0.028332 O 3.051452 0.121354 0.909533 O 2.625940 -0.231363 -1.177665 H -1.481325 3.137192 0.812583 H -0.152797 2.393514 -0.223005 H -2.627516 1.007364 0.951577 H -2.103473 0.342312 -2.271005 H -3.265306 -0.413495 -1.172396 H -2.015845 -1.403299 -1.942810 H 0.336031 -1.164660 -1.270166 H 0.293842 0.581805 -1.578772 Rotational constants (GHz): 1.7159700 0.7119600 0.7007900 Vibrational harmonic frequencies (cm-1): 48.9320 61.7453 88.3607 106.2116 132.7332 170.8992 225.0915 242.8668 267.2833 316.1173 334.3329 349.0338 448.2706 521.5304 567.8244 635.2397 711.7759 733.6365 805.6233 820.2790 881.3250 953.9801 960.0498 984.6616 1008.6437 1035.9018 1062.9174 1105.8037 1145.0043 1205.5899 1278.2823 1282.4630 1328.2933 1337.4491 1373.0367 1410.5773 1431.4244 1465.7860 1488.6575 1499.9539 1511.8811 1747.2115 1763.5263 3075.0677 3093.2634 3146.3440 3155.8480 3164.5036 3174.7119 3185.7337 3259.6856 Zero-point correction (Hartree): 0.141486 isoprene1NO32OO.hmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620652 Electronic state : 2-A Cartesian coordinates (Angs): C 2.438473 1.878083 -0.037384 C 2.388316 0.574659 0.175773 C 1.148283 -0.256170 0.349373 O 1.243050 -1.397684 -0.575596 O 1.280531 -1.030415 -1.816522 C 1.108173 -0.909012 1.720577 C -0.110126 0.523935 0.020754 O -1.208232 -0.370152 0.231371 N -2.445048 0.193857 -0.022548 O -3.346592 -0.563890 0.139318 O -2.466904 1.343842 -0.360131 H 3.389396 2.383983 -0.126832 H 1.553447 2.493099 -0.134385 H 3.305078 -0.000149 0.256000 H 0.990348 -0.141757 2.483986 H 2.040586 -1.440700 1.901196 H 0.279561 -1.610479 1.783978 H -0.203461 1.380089 0.686457 H -0.093144 0.856338 -1.014650 Rotational constants (GHz): 1.8217000 0.6764100 0.6318100 Vibrational harmonic frequencies (cm-1): 51.8270 56.0802 70.2811 115.3315 121.4741 175.2368 224.7882 243.7698 263.0946 311.0493 332.3008 366.3273 481.7173 511.8163 538.9149 651.3386 714.8342 738.8794 812.3282 821.1862 877.0048 952.5868 968.8864 977.3317 993.8561 1043.7383 1053.6984 1115.5983 1158.3029 1234.2043 1269.1559 1289.8753 1309.7330 1342.3172 1377.9741 1411.2799 1432.3323 1465.5280 1490.5932 1499.9770 1515.5370 1741.8295 1764.9324 3080.3936 3104.9717 3157.9768 3167.4071 3169.8582 3172.6116 3181.1429 3258.6755 Zero-point correction (Hartree): 0.141661 isoprene1NO32OO.hmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91521894 Electronic state : 2-A Cartesian coordinates (Angs): C 1.353052 2.279487 -0.021486 C 1.658379 1.131887 0.558190 C 0.961232 -0.179598 0.340723 O 1.977436 -1.196877 0.037413 O 2.653137 -0.915953 -1.034279 C 0.321081 -0.682578 1.622512 C 0.007701 -0.204827 -0.854434 O -1.150850 0.599301 -0.614263 N -2.280763 -0.070093 -0.150645 O -3.177410 0.671068 0.091920 O -2.234441 -1.261867 -0.057071 H 1.896263 3.180898 0.225137 H 0.552872 2.374515 -0.743346 H 2.459307 1.084868 1.288990 H -0.482072 -0.010755 1.921576 H 1.064371 -0.698673 2.417839 H -0.079399 -1.685027 1.484408 H 0.481662 0.241492 -1.724719 H -0.279302 -1.228261 -1.078173 Rotational constants (GHz): 1.8854300 0.7466600 0.6559900 Vibrational harmonic frequencies (cm-1): 51.9407 66.6592 92.1480 106.1273 115.0289 207.3827 244.2236 279.8982 289.3704 317.9867 375.1864 392.3325 443.8324 516.8043 564.0124 671.7143 688.9840 734.7056 760.4212 812.8702 879.6039 913.5535 955.7085 993.3041 1000.7193 1040.5975 1075.5972 1094.1668 1124.2069 1230.6223 1279.7651 1291.5242 1327.8536 1346.5925 1375.7571 1409.6981 1424.8323 1467.0718 1492.2022 1497.9950 1508.3685 1743.4379 1770.9194 3077.5795 3126.5327 3155.0995 3164.4718 3170.1816 3181.4285 3185.0139 3260.8599 Zero-point correction (Hartree): 0.141923 isoprene1NO32OO.hpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91384048 Electronic state : 2-A Cartesian coordinates (Angs): C 1.388284 2.299569 -0.430440 C 1.688351 1.016109 -0.527565 C 1.101920 -0.093002 0.299510 O 0.580035 -1.122677 -0.612545 O 1.500950 -1.638194 -1.361653 C 2.152400 -0.729038 1.196177 C -0.111435 0.293266 1.127548 O -1.157244 0.841255 0.326056 N -2.189850 -0.038217 -0.018685 O -2.944265 0.443707 -0.798606 O -2.212905 -1.113044 0.500437 H 1.892752 3.029203 -1.048298 H 0.632038 2.676495 0.245398 H 2.439043 0.678054 -1.232719 H 2.491679 -0.001141 1.931769 H 3.003545 -1.042970 0.597130 H 1.739293 -1.597803 1.708396 H -0.478202 -0.566294 1.681418 H 0.159112 1.082171 1.826813 Rotational constants (GHz): 1.6352600 0.8304200 0.7163100 Vibrational harmonic frequencies (cm-1): 53.3620 68.5028 80.6683 92.2037 126.9064 195.4118 221.6914 229.4717 295.9289 320.6011 379.8521 405.0908 430.8670 457.1606 617.7202 679.8204 686.8346 707.1585 749.0262 810.7534 868.2584 910.5920 946.3872 992.0698 1015.2602 1048.2728 1066.7377 1094.1121 1134.2560 1187.0032 1292.4622 1299.5435 1333.0956 1348.0413 1380.8720 1404.9193 1427.2550 1462.5346 1483.1973 1492.3461 1502.8476 1741.5479 1781.0979 3073.1215 3116.6656 3149.6781 3169.1518 3173.9263 3175.7419 3190.1364 3258.3235 Zero-point correction (Hartree): 0.141539 isoprene1NO32OO.hpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91484643 Electronic state : 2-A Cartesian coordinates (Angs): C 0.756940 2.383762 -0.053721 C 1.486164 1.299492 -0.248965 C 1.183991 -0.067091 0.296290 O 1.377441 -1.060939 -0.771941 O 2.586991 -1.067854 -1.230079 C 2.122342 -0.417997 1.443155 C -0.247988 -0.294017 0.735610 O -1.101654 0.016481 -0.369617 N -2.445115 -0.176504 -0.106191 O -3.144380 0.062617 -1.036788 O -2.743005 -0.545236 0.996035 H 1.077114 3.340215 -0.442112 H -0.180712 2.368603 0.486726 H 2.417512 1.348895 -0.800734 H 1.957250 0.268352 2.271631 H 3.152125 -0.322217 1.108154 H 1.951285 -1.441448 1.776665 H -0.384426 -1.335692 1.021949 H -0.486197 0.343373 1.585982 Rotational constants (GHz): 1.8564300 0.6609000 0.6276800 Vibrational harmonic frequencies (cm-1): 46.3750 63.2810 95.2086 109.1446 143.4114 175.2827 227.4887 241.0416 279.6883 306.2029 345.1205 384.8427 404.1325 465.6906 634.9693 640.5198 703.4899 739.0102 788.5674 819.5887 874.6761 955.0804 962.9052 988.0537 1014.4643 1047.1877 1060.7207 1101.4425 1144.8779 1181.5265 1282.9903 1293.8343 1326.4592 1338.3691 1379.1411 1404.7684 1434.8783 1464.9305 1487.6483 1502.6843 1511.3138 1742.4511 1764.1392 3074.9529 3097.6924 3149.1300 3156.3470 3171.2275 3174.1629 3193.9551 3257.3693 Zero-point correction (Hartree): 0.141594 isoprene1NO32OO.hppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91410676 Electronic state : 2-A Cartesian coordinates (Angs): C -2.708788 -1.625569 -0.429592 C -2.323565 -0.370294 -0.271220 C -0.999867 0.087238 0.272153 O -0.418882 1.036943 -0.691273 O -1.127770 2.111462 -0.823218 C -1.159129 0.788139 1.611082 C 0.030467 -1.030352 0.319200 O 1.274113 -0.547029 0.827354 N 2.247664 -0.234535 -0.129542 O 3.178568 0.326630 0.349110 O 2.058325 -0.573780 -1.257506 H -3.695445 -1.853965 -0.807393 H -2.075985 -2.471369 -0.193976 H -2.991884 0.446524 -0.519791 H -1.534319 0.075394 2.344172 H -1.871424 1.603735 1.516697 H -0.201993 1.181595 1.948176 H -0.283750 -1.789027 1.032915 H 0.171599 -1.479921 -0.659493 Rotational constants (GHz): 1.7988400 0.7549500 0.6859700 Vibrational harmonic frequencies (cm-1): 52.5372 61.4958 83.5836 86.8694 125.2532 193.2461 226.2709 254.1472 281.4741 323.7694 363.4427 398.5868 432.2517 499.0827 601.0246 672.2289 687.0713 710.6026 750.7923 811.7964 882.4975 922.9937 951.2226 979.3996 991.0546 1051.1513 1054.1973 1100.8000 1158.6784 1208.6784 1283.2953 1296.4899 1333.3141 1338.2305 1385.0044 1403.4246 1431.4462 1464.5156 1485.4757 1492.7817 1503.6392 1738.0682 1781.7694 3080.2795 3117.4613 3158.2877 3172.9720 3173.5907 3180.5870 3187.7781 3255.5066 Zero-point correction (Hartree): 0.141657 isoprene1NO32OO.hpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91558433 Electronic state : 2-A Cartesian coordinates (Angs): C 2.135564 2.220336 -0.070196 C 2.228419 0.905624 0.035796 C 1.088786 -0.063189 0.196132 O 1.211904 -1.063346 -0.878943 O 2.277284 -1.787433 -0.763794 C 1.144992 -0.767979 1.541325 C -0.250786 0.588037 -0.083258 O -1.249778 -0.413221 0.135549 N -2.543113 0.035102 -0.063228 O -3.362311 -0.807671 0.112784 O -2.685334 1.183719 -0.376395 H 3.025744 2.826029 -0.165695 H 1.191609 2.749598 -0.065961 H 3.197528 0.419588 0.023579 H 0.948117 -0.043332 2.330354 H 2.134464 -1.191548 1.691423 H 0.402404 -1.561388 1.587495 H -0.413687 1.418913 0.600297 H -0.300365 0.943072 -1.111309 Rotational constants (GHz): 1.8490900 0.6689600 0.5632700 Vibrational harmonic frequencies (cm-1): 55.1178 61.7018 77.1865 109.9465 135.9108 165.2017 234.6671 241.2840 274.7445 298.5135 359.8333 369.4496 407.6742 492.7325 603.4042 661.1165 707.9265 739.2372 783.9639 820.8167 886.6169 953.0300 970.4517 983.5852 990.8258 1052.2013 1053.0557 1116.0101 1157.5299 1208.2457 1282.2551 1291.6899 1316.5468 1337.0386 1383.4616 1406.6149 1438.7151 1465.2575 1490.4103 1500.9916 1513.7010 1737.9404 1765.8084 3083.0789 3101.5731 3159.8626 3162.0440 3175.4864 3176.9290 3189.7481 3257.1272 Zero-point correction (Hartree): 0.141721 isoprene1NO32OO.hptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91453225 Electronic state : 2-A Cartesian coordinates (Angs): C 1.152914 2.423106 0.060398 C 1.618143 1.224855 0.370306 C 0.964802 -0.085545 0.034775 O 1.944910 -0.912529 -0.692534 O 3.002826 -1.169015 0.006814 C 0.540497 -0.830983 1.287963 C -0.145686 0.009530 -1.008979 O -1.303849 0.656899 -0.477965 N -2.319172 -0.178987 -0.014021 O -3.213293 0.429053 0.477905 O -2.191545 -1.358903 -0.160248 H 1.683397 3.313230 0.368640 H 0.231190 2.571026 -0.486862 H 2.534723 1.118991 0.939612 H -0.237911 -0.267538 1.801359 H 1.393150 -0.925115 1.956369 H 0.165877 -1.821903 1.036840 H 0.165259 0.636203 -1.842136 H -0.397892 -0.981804 -1.374222 Rotational constants (GHz): 1.9423600 0.7356200 0.6167200 Vibrational harmonic frequencies (cm-1): 53.7055 69.1239 85.5568 110.5190 126.6561 219.4399 223.2790 271.7209 298.9015 346.9511 362.8840 380.8678 430.9665 466.8941 634.4628 664.9378 686.0571 714.1127 762.4420 812.8520 872.7041 910.8887 956.0615 997.6387 1001.2536 1050.1333 1074.1701 1096.4715 1118.7499 1206.9504 1285.5546 1308.2559 1336.7368 1339.4962 1379.7202 1402.9956 1427.5359 1467.6770 1488.3891 1495.4791 1506.2754 1738.3346 1774.1025 3077.2208 3117.4850 3155.4858 3168.1196 3174.1538 3178.1186 3189.1018 3258.0412 Zero-point correction (Hartree): 0.141874 isoprene1NO32OO.hpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91503580 Electronic state : 2-A Cartesian coordinates (Angs): C 0.763739 2.321685 -0.453475 C 1.535823 1.339837 -0.021142 C 1.121426 -0.093405 0.148661 O 2.022247 -0.929057 -0.670132 O 3.260764 -0.826559 -0.312465 C 1.231122 -0.544502 1.594205 C -0.220175 -0.454841 -0.476940 O -1.224485 0.113735 0.369249 N -2.520651 -0.181499 -0.024673 O -3.343337 0.294497 0.689593 O -2.656484 -0.856115 -1.004467 H 1.146090 3.330182 -0.526650 H -0.270601 2.172287 -0.733584 H 2.562815 1.531615 0.267922 H 0.549170 0.037301 2.209845 H 2.249169 -0.388404 1.943376 H 0.981583 -1.602005 1.681267 H -0.306816 -0.057090 -1.486690 H -0.328102 -1.538044 -0.504863 Rotational constants (GHz): 2.1090200 0.6248600 0.5753900 Vibrational harmonic frequencies (cm-1): 52.6942 60.9582 91.9624 115.9308 133.9690 175.8793 222.4593 256.9226 271.2802 312.0373 356.7489 363.3187 398.5401 472.4315 621.4665 650.7726 710.6089 734.8319 804.7645 819.1130 878.1802 949.2786 965.5624 995.6702 1005.5902 1046.3145 1073.5311 1096.5896 1138.7418 1200.2548 1278.8029 1295.0741 1328.4983 1334.0519 1382.6769 1405.3200 1434.4407 1467.5816 1493.3759 1497.9915 1525.0633 1742.1075 1768.0250 3077.2589 3097.8695 3155.4911 3158.1935 3174.0988 3177.4670 3191.6267 3260.6751 Zero-point correction (Hartree): 0.141752 isoprene1NO32OO.htmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91416354 Electronic state : 2-A Cartesian coordinates (Angs): C 1.531439 2.332735 -0.257515 C 1.760068 1.078478 -0.604745 C 1.218059 -0.142814 0.079577 O 0.699220 -0.959758 -1.029751 O 0.339933 -2.146280 -0.650521 C 2.331115 -0.907523 0.780686 C 0.077197 0.106568 1.052011 O -0.973941 0.870099 0.459159 N -2.108348 0.158068 0.058339 O -2.883289 0.845315 -0.523539 O -2.181317 -0.998139 0.345692 H 2.010999 3.145355 -0.784593 H 0.859170 2.602693 0.545861 H 2.427259 0.853785 -1.430170 H 2.748923 -0.288840 1.573043 H 3.121726 -1.138981 0.068873 H 1.951669 -1.835742 1.202104 H -0.304693 -0.842814 1.417227 H 0.431259 0.703506 1.890872 Rotational constants (GHz): 1.6151400 0.9231000 0.7046500 Vibrational harmonic frequencies (cm-1): 39.1261 61.1004 92.7404 97.3179 139.1519 202.1092 220.3297 245.5905 285.4623 336.8138 354.1297 397.0717 432.8433 506.2197 586.8218 659.7759 687.8333 704.0641 788.1922 810.9654 860.3527 910.1690 950.8305 996.0906 1008.3417 1040.7469 1067.2266 1093.4984 1131.7466 1192.2844 1271.0751 1306.7074 1335.9021 1346.1253 1375.9272 1404.6142 1421.4197 1466.7307 1481.0851 1493.9628 1502.0522 1745.9325 1778.3627 3078.7419 3112.5590 3156.8864 3166.2508 3173.1414 3175.2235 3182.6866 3261.9418 Zero-point correction (Hartree): 0.141557 isoprene1NO32OO.htmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91573468 Electronic state : 2-A Cartesian coordinates (Angs): C 0.869165 2.487901 -0.183725 C 1.582573 1.401009 -0.417661 C 1.311900 0.033446 0.138457 O 1.498777 -0.857664 -1.019053 O 1.314053 -2.103532 -0.723759 C 2.344449 -0.339028 1.193985 C -0.079505 -0.183125 0.698747 O -1.014445 0.111582 -0.343792 N -2.333725 -0.083557 0.019508 O -3.099897 0.131782 -0.863427 O -2.549374 -0.428249 1.148037 H 1.171503 3.443831 -0.586984 H -0.038342 2.472931 0.405501 H 2.480433 1.454288 -1.024015 H 2.236140 0.314758 2.057562 H 3.345642 -0.212443 0.785818 H 2.213015 -1.375471 1.499111 H -0.190742 -1.218696 1.011628 H -0.245989 0.473140 1.551969 Rotational constants (GHz): 1.6466200 0.7594900 0.6498100 Vibrational harmonic frequencies (cm-1): 46.0999 57.8932 90.1142 116.2413 139.8624 185.4973 224.5027 235.3258 274.0743 322.7967 344.8711 371.8531 415.0719 510.7448 589.4887 636.5295 690.3671 740.8127 819.7358 830.6706 860.3642 957.2370 964.1500 991.0370 1004.8861 1038.2987 1063.6876 1101.7241 1137.5283 1188.2254 1276.4044 1293.9979 1330.9104 1344.6410 1375.3355 1403.5981 1428.0621 1467.3236 1489.4162 1500.3949 1512.6787 1747.3672 1763.6345 3077.3807 3104.0455 3158.6645 3160.4844 3165.5248 3174.8989 3183.3827 3261.1911 Zero-point correction (Hartree): 0.141631 isoprene1NO32OO.htptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91320844 Electronic state : 2-A Cartesian coordinates (Angs): C 2.405446 2.071046 -0.194315 C 2.411293 0.759357 -0.027969 C 1.211677 -0.128610 0.162046 O 1.325206 -1.084039 -0.954554 O 0.806789 -2.246764 -0.713469 C 1.275870 -0.848594 1.496632 C -0.084935 0.636881 -0.042377 O -1.152688 -0.291680 0.161237 N -2.410512 0.262042 0.000069 O -3.290359 -0.518831 0.166781 O -2.467616 1.427718 -0.276411 H 3.333378 2.614559 -0.302617 H 1.496485 2.657324 -0.228128 H 3.351145 0.218171 -0.008023 H 1.265327 -0.102679 2.290307 H 2.201848 -1.417342 1.562607 H 0.436076 -1.524524 1.620080 H -0.162529 1.445262 0.683563 H -0.134900 1.043223 -1.051045 Rotational constants (GHz): 1.7043100 0.7396400 0.5935600 Vibrational harmonic frequencies (cm-1): 50.3220 60.6975 70.9238 81.0599 118.1573 166.0787 233.7366 239.2591 285.2915 299.4865 344.8429 383.8449 444.8271 485.9240 575.4608 662.3574 692.0830 739.7866 803.5655 820.4194 876.7953 951.6347 969.8966 982.9883 997.1693 1043.0222 1053.2465 1118.3128 1156.1250 1231.4076 1271.1106 1280.1530 1311.8121 1339.2231 1376.4773 1407.7507 1434.8493 1467.4880 1486.8776 1500.0761 1514.1101 1742.0068 1765.2951 3082.8502 3095.3762 3154.1616 3156.2634 3173.4236 3182.2289 3189.0645 3257.7441 Zero-point correction (Hartree): 0.141536 isoprene1NO32OO.httmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91512591 Electronic state : 2-A Cartesian coordinates (Angs): C 1.216193 2.517349 -0.168658 C 1.672208 1.391066 0.352345 C 1.068761 0.027868 0.175508 O 2.202190 -0.782117 -0.308621 O 1.907252 -2.037834 -0.432398 C 0.589551 -0.536604 1.501822 C 0.018125 -0.063125 -0.929343 O -1.175456 0.637912 -0.569385 N -2.208988 -0.135511 -0.041648 O -3.139233 0.524228 0.292937 O -2.058680 -1.320159 0.010671 H 1.706092 3.457497 0.042492 H 0.338781 2.555502 -0.800481 H 2.544027 1.402727 0.998249 H -0.236240 0.067810 1.875494 H 1.398826 -0.492869 2.229271 H 0.262417 -1.566379 1.383317 H 0.371276 0.433802 -1.830754 H -0.199879 -1.105074 -1.141737 Rotational constants (GHz): 1.6314500 0.8420400 0.6519800 Vibrational harmonic frequencies (cm-1): 52.2781 68.5679 87.7233 105.9461 134.9462 210.1929 238.7031 278.4210 303.2848 334.8947 360.4788 387.4530 453.6991 475.8666 598.8648 683.4269 689.0483 696.1552 769.8240 812.6550 871.1291 911.2143 971.5870 992.4654 1003.1870 1042.7167 1076.1294 1090.3108 1117.6312 1214.5977 1277.2425 1296.0011 1333.9903 1350.0398 1376.8854 1403.7426 1421.4308 1470.1816 1492.6411 1498.3402 1506.2138 1743.6375 1772.7703 3077.5436 3117.3344 3150.1347 3171.2772 3175.1964 3181.7070 3186.8366 3261.6035 Zero-point correction (Hartree): 0.141926 isoprene1NO32OO.htttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91569778 Electronic state : 2-A Cartesian coordinates (Angs): C 0.732393 2.427557 -0.670956 C 1.550847 1.540730 -0.132140 C 1.224729 0.106701 0.166976 O 2.268872 -0.634678 -0.567975 O 2.247331 -1.907803 -0.330661 C 1.354746 -0.194872 1.649622 C -0.089139 -0.392157 -0.423073 O -1.132385 0.197718 0.361702 N -2.405724 -0.217690 0.004278 O -3.259231 0.269667 0.673857 O -2.496180 -0.988086 -0.907600 H 1.052021 3.448145 -0.827340 H -0.281563 2.184154 -0.958791 H 2.555000 1.830488 0.158939 H 0.624427 0.392014 2.201609 H 2.354314 0.073051 1.988796 H 1.186246 -1.252884 1.838061 H -0.188772 -0.097227 -1.466660 H -0.130322 -1.476200 -0.341721 Rotational constants (GHz): 1.7164800 0.7109600 0.6065200 Vibrational harmonic frequencies (cm-1): 52.0186 60.7105 90.9646 115.3789 145.7492 175.8539 212.3755 255.4654 272.9904 313.0004 340.9915 377.8809 423.9787 480.1134 603.1335 648.5727 690.6562 740.7123 811.8067 819.4968 874.4340 948.2009 977.3805 998.0389 1000.3137 1040.1366 1074.0899 1095.5785 1134.2225 1208.7650 1273.9077 1277.9369 1329.5012 1339.4100 1376.8974 1405.5125 1428.8250 1466.1374 1492.6022 1499.4236 1526.2961 1745.4476 1767.0432 3081.6732 3099.8809 3160.7682 3162.7998 3172.4170 3173.7446 3183.0103 3262.4951 Zero-point correction (Hartree): 0.141722 isoprene1NO32OO.lmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91556334 Electronic state : 2-A Cartesian coordinates (Angs): C -0.010336 1.946009 1.188481 C -0.582609 0.763739 1.043081 C -1.019756 0.179327 -0.271854 O -2.396592 -0.329069 -0.078394 O -2.468912 -1.279726 0.794680 C -1.182506 1.176129 -1.398775 C -0.144977 -1.028155 -0.680729 O 1.007708 -1.212610 0.143852 N 2.033838 -0.312792 -0.089197 O 2.939403 -0.429987 0.669632 O 1.903841 0.453169 -1.003981 H 0.290901 2.295922 2.165904 H 0.188280 2.599257 0.348907 H -0.750804 0.117033 1.896200 H -0.215306 1.592930 -1.667071 H -1.856235 1.976681 -1.101071 H -1.596717 0.673006 -2.272012 H -0.697236 -1.948212 -0.512136 H 0.157761 -0.953586 -1.721874 Rotational constants (GHz): 1.8086400 0.8215400 0.7595200 Vibrational harmonic frequencies (cm-1): 53.1917 70.1450 97.7724 124.7289 161.1301 228.5076 267.3092 270.0988 287.9764 330.9871 389.1027 408.0414 455.4432 463.7437 600.7404 660.0688 700.3556 736.1649 752.6960 815.8082 856.7198 928.3692 961.7285 965.9592 998.2883 1049.1856 1052.2178 1101.8571 1148.4670 1210.6293 1271.2329 1298.1880 1324.5488 1354.2505 1382.1371 1413.9327 1426.7976 1454.0904 1478.5087 1499.0512 1504.1646 1738.4382 1767.5901 3081.2403 3120.1991 3155.2273 3173.6009 3180.2977 3181.9269 3193.1921 3259.6343 Zero-point correction (Hartree): 0.142171 isoprene1NO32OO.lmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91443068 Electronic state : 2-A Cartesian coordinates (Angs): C -2.776764 1.544492 0.112513 C -1.583327 1.024362 0.343140 C -1.136602 -0.332763 -0.123027 O -0.659623 -1.094568 1.040237 O 0.275307 -0.487148 1.701158 C -2.230914 -1.213784 -0.690015 C -0.005424 -0.233374 -1.148862 O 0.989555 0.724257 -0.796359 N 2.151909 0.215017 -0.209944 O 2.839595 1.071871 0.238485 O 2.331727 -0.964919 -0.249833 H -3.021278 2.537039 0.464202 H -3.549621 1.014403 -0.428441 H -0.831380 1.582941 0.885747 H -2.647601 -0.770189 -1.592059 H -3.025537 -1.339076 0.042251 H -1.825851 -2.194088 -0.936955 H 0.447841 -1.207325 -1.315576 H -0.424242 0.141631 -2.081548 Rotational constants (GHz): 1.9819200 0.7742600 0.7324800 Vibrational harmonic frequencies (cm-1): 42.0585 72.7623 82.9168 97.8673 143.8533 236.8867 249.1190 261.7869 280.1186 328.3421 368.3814 411.0959 429.3853 462.1763 598.8923 663.2403 694.3166 723.4016 759.2053 810.3201 866.9069 908.5440 943.1136 998.0330 1000.9281 1042.6289 1060.7983 1097.8597 1161.3093 1223.2047 1273.9744 1293.3456 1331.0153 1342.7005 1378.3204 1416.4464 1430.2197 1456.7963 1472.1220 1498.4196 1506.1894 1740.1813 1782.6953 3080.5305 3106.0654 3155.8461 3165.8102 3169.4847 3174.2041 3205.3176 3257.7227 Zero-point correction (Hartree): 0.141832 isoprene1NO32OO.lmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91359690 Electronic state : 2-A Cartesian coordinates (Angs): C 2.273549 1.871308 -0.792089 C 1.494126 0.804893 -0.844750 C 1.225486 -0.118108 0.311026 O 1.505303 -1.496154 -0.119524 O 0.789554 -1.869208 -1.133310 C 2.144245 0.059409 1.503980 C -0.219832 -0.046460 0.797595 O -1.088875 0.078123 -0.331912 N -2.422396 0.205447 0.006766 O -3.136028 0.325450 -0.936264 O -2.700392 0.181211 1.173666 H 2.410653 2.494881 -1.664388 H 2.799480 2.166498 0.106192 H 0.979026 0.537751 -1.758562 H 2.031009 1.055102 1.926620 H 3.178334 -0.082279 1.197888 H 1.901939 -0.675125 2.270951 H -0.469327 -0.944635 1.361828 H -0.336284 0.828050 1.436283 Rotational constants (GHz): 1.7476500 0.6770000 0.6516000 Vibrational harmonic frequencies (cm-1): 15.6001 47.4639 86.5697 95.8222 141.6621 164.1282 238.9035 261.2396 276.0464 311.4853 335.5717 389.6253 426.8013 465.8712 607.9080 644.5975 712.9863 739.0708 807.8403 819.8898 865.6830 957.6714 961.8272 992.9651 999.6631 1045.1968 1060.2746 1108.4299 1157.5328 1228.3697 1275.7225 1283.1641 1317.6596 1335.7767 1373.5677 1415.5601 1436.0263 1457.5311 1492.8497 1502.7601 1505.4921 1739.9401 1762.3656 3081.1826 3089.7421 3146.4565 3157.5023 3170.4130 3175.8882 3206.9684 3258.7861 Zero-point correction (Hartree): 0.141593 isoprene1NO32OO.lmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91585740 Electronic state : 2-A Cartesian coordinates (Angs): C -3.430512 -0.247085 -0.607907 C -2.282847 0.398075 -0.484593 C -1.043904 -0.166963 0.152061 O -0.508876 0.823905 1.102482 O -0.283710 1.977116 0.555930 C -1.260606 -1.401031 0.999635 C 0.006489 -0.382155 -0.935099 O 1.186102 -0.980514 -0.394209 N 2.279068 -0.131637 -0.191188 O 3.158932 -0.670961 0.398204 O 2.221929 0.976827 -0.628652 H -4.273798 0.216582 -1.100456 H -3.576794 -1.248795 -0.225629 H -2.168503 1.401967 -0.876481 H -1.571563 -2.234935 0.372311 H -2.028484 -1.212046 1.746762 H -0.333590 -1.674065 1.497799 H -0.373506 -1.098381 -1.661379 H 0.246034 0.555106 -1.429230 Rotational constants (GHz): 2.1738700 0.7268700 0.6551600 Vibrational harmonic frequencies (cm-1): 34.6353 54.2520 81.6379 89.7890 149.7783 219.6406 249.2171 275.3117 290.4479 316.3442 344.7663 423.0023 429.7339 500.8027 601.6180 652.7120 690.3597 711.5348 776.6579 810.6616 873.7333 917.4852 950.3420 969.1843 1001.6049 1050.9885 1062.7033 1082.4059 1156.2084 1202.7034 1272.0214 1303.6838 1316.6845 1349.6727 1372.6422 1407.1255 1430.1127 1455.4140 1481.6501 1500.0785 1502.2643 1739.3049 1778.1020 3083.9102 3113.4448 3160.4013 3171.5414 3174.2721 3181.4903 3194.7296 3258.4532 Zero-point correction (Hartree): 0.141741 isoprene1NO32OO.lmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91743141 Electronic state : 2-A Cartesian coordinates (Angs): C -3.147962 -1.298134 -0.472211 C -2.261341 -0.341522 -0.686403 C -1.123286 0.001191 0.236441 O -1.144513 1.459225 0.454671 O -0.975749 2.135309 -0.634865 C -1.226520 -0.577953 1.630488 C 0.177766 -0.361399 -0.464790 O 1.242775 0.008402 0.418892 N 2.505402 -0.234868 -0.090371 O 3.378377 0.091269 0.647925 O 2.573188 -0.734129 -1.177816 H -3.929842 -1.497274 -1.191633 H -3.132813 -1.913304 0.417901 H -2.301759 0.261289 -1.586652 H -1.132438 -1.662069 1.591624 H -2.187402 -0.320415 2.070836 H -0.428698 -0.183569 2.254592 H 0.201449 -1.433906 -0.652103 H 0.269126 0.179622 -1.403578 Rotational constants (GHz): 1.9608200 0.6387500 0.6002400 Vibrational harmonic frequencies (cm-1): 49.7762 55.2232 79.6864 124.8425 145.1269 175.9474 246.0071 266.3736 273.4406 298.2125 360.7677 374.2775 420.9510 494.9909 614.1446 626.3851 719.8673 735.1766 809.8191 821.0190 876.2966 952.5674 966.6949 972.5468 1002.0409 1051.2770 1063.4719 1094.6497 1156.0611 1208.8995 1268.6513 1297.1366 1315.4550 1348.0732 1369.9583 1413.2027 1435.0358 1454.3219 1497.8348 1499.8965 1510.4837 1738.7548 1765.1065 3085.1223 3104.3045 3161.6762 3167.8586 3173.4657 3175.0546 3189.6974 3259.9929 Zero-point correction (Hartree): 0.141856 isoprene1NO32OO.lmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91737346 Electronic state : 2-A Cartesian coordinates (Angs): C -0.076798 1.965607 1.187591 C -0.624991 0.770654 1.043426 C -1.088863 0.202494 -0.266243 O -2.381312 -0.468899 -0.068967 O -2.329173 -1.417290 0.813080 C -1.363959 1.225290 -1.346285 C -0.131179 -0.891309 -0.761474 O 1.143688 -0.320291 -1.050669 N 2.076221 -0.361833 -0.011139 O 3.035711 0.300502 -0.239988 O 1.829653 -1.042305 0.938876 H 0.275821 2.297988 2.153900 H 0.047655 2.649837 0.358512 H -0.719787 0.096418 1.886308 H -0.430779 1.681131 -1.670800 H -2.031548 2.000415 -0.976565 H -1.825089 0.736080 -2.203074 H -0.044696 -1.693439 -0.036022 H -0.478926 -1.285747 -1.715030 Rotational constants (GHz): 1.7652600 0.7990700 0.7504900 Vibrational harmonic frequencies (cm-1): 46.6364 62.2291 96.0053 105.7233 138.2408 223.2489 252.5176 259.7788 284.7228 315.1249 359.8656 433.6057 449.5106 473.4338 593.7470 663.5358 686.9479 734.6105 755.0534 810.0280 886.6714 913.8446 961.6354 981.2609 996.4016 1049.7301 1054.7780 1095.7016 1145.8284 1219.8166 1262.5403 1284.9223 1324.3196 1357.2795 1367.4615 1410.1453 1423.9628 1456.3450 1491.1798 1501.6719 1506.9618 1735.2509 1776.0487 3080.7248 3111.5001 3157.3944 3168.2179 3175.0423 3190.4809 3196.7064 3259.0705 Zero-point correction (Hartree): 0.141901 isoprene1NO32OO.lmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91637421 Electronic state : 2-A Cartesian coordinates (Angs): C 1.627470 2.187009 -0.832148 C 1.514932 0.871194 -0.873879 C 1.145103 0.001424 0.292771 O 2.116930 -1.101698 0.376419 O 2.144232 -1.834087 -0.692224 C 1.230760 0.665127 1.648862 C -0.206558 -0.682107 0.068756 O -1.176351 0.366093 0.150695 N -2.476792 -0.051805 -0.073519 O -3.268790 0.832958 -0.006552 O -2.649186 -1.215480 -0.297764 H 1.876361 2.748161 -1.721890 H 1.470800 2.753049 0.076428 H 1.668139 0.330437 -1.800970 H 0.496360 1.463595 1.721965 H 2.226127 1.076990 1.801246 H 1.026555 -0.066780 2.428980 H -0.243367 -1.157150 -0.908348 H -0.388363 -1.423836 0.846460 Rotational constants (GHz): 1.7311700 0.6940100 0.5916200 Vibrational harmonic frequencies (cm-1): 49.3057 55.8839 72.7943 114.7711 148.2528 161.6660 249.7871 263.4525 271.3504 293.9571 336.3794 392.9746 426.9619 479.6578 583.4089 660.8058 713.1885 743.6900 797.9528 819.9405 883.1564 952.2702 968.4271 995.1783 1000.1515 1047.8057 1056.1646 1108.6990 1147.1087 1221.3687 1246.3205 1284.0472 1325.5547 1351.8868 1365.8985 1415.0290 1430.0030 1455.5856 1497.2469 1503.9069 1523.2952 1741.6711 1765.7847 3082.6882 3093.5457 3158.6944 3166.1275 3172.5570 3176.5180 3189.2247 3260.9149 Zero-point correction (Hartree): 0.141754 isoprene1NO32OO.lpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91458775 Electronic state : 2-A Cartesian coordinates (Angs): C 2.707449 1.542226 -0.448710 C 1.506451 1.000704 -0.551821 C 0.983075 -0.106088 0.319366 O 0.401400 -1.136833 -0.550295 O 1.269093 -1.627964 -1.377703 C 2.007931 -0.760416 1.222583 C -0.212930 0.357941 1.146052 O -1.205804 0.969039 0.322099 N -2.289415 0.158841 -0.037004 O -2.973891 0.669643 -0.862341 O -2.416530 -0.890848 0.516231 H 3.003688 2.354844 -1.097028 H 3.437603 1.201152 0.273222 H 0.801747 1.362964 -1.291378 H 2.386260 -0.042961 1.949294 H 2.837007 -1.134382 0.626513 H 1.551469 -1.593037 1.755834 H -0.644802 -0.470399 1.701465 H 0.106932 1.139431 1.832356 Rotational constants (GHz): 1.8581900 0.7402900 0.6872800 Vibrational harmonic frequencies (cm-1): 49.3308 62.5949 64.4685 86.8106 105.6238 202.6467 245.6889 256.2322 295.5349 311.3813 357.8618 423.1737 431.0878 537.0700 555.1190 661.7468 685.5199 739.1472 752.3711 811.7699 868.6009 910.5682 947.9754 995.8076 1001.8733 1042.0963 1048.8235 1091.5619 1160.3937 1242.9838 1270.2800 1285.9329 1327.3611 1346.0552 1379.1982 1406.9658 1427.8089 1455.0619 1480.3879 1496.1928 1506.7996 1741.6507 1781.0086 3077.9505 3114.5811 3152.6143 3168.1029 3175.2700 3175.5594 3191.2312 3259.6415 Zero-point correction (Hartree): 0.141623 isoprene1NO32OO.lpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91593630 Electronic state : 2-A Cartesian coordinates (Angs): C 2.118075 2.099493 -0.248408 C 1.342396 1.083131 -0.582150 C 1.071860 -0.112932 0.287326 O 1.185278 -1.322606 -0.539799 O 2.350640 -1.427541 -1.094281 C 2.001144 -0.269681 1.475655 C -0.370311 -0.158824 0.769647 O -1.207711 0.058506 -0.370651 N -2.560177 0.043840 -0.083171 O -3.244187 0.219317 -1.039108 O -2.876981 -0.135525 1.059208 H 2.245893 2.937728 -0.918698 H 2.653665 2.138226 0.690729 H 0.826342 1.074153 -1.534573 H 1.892202 0.570446 2.158855 H 3.029586 -0.315841 1.125604 H 1.766177 -1.188854 2.010507 H -0.591246 -1.131592 1.207424 H -0.536667 0.624516 1.506981 Rotational constants (GHz): 1.9060000 0.6226600 0.5994800 Vibrational harmonic frequencies (cm-1): 46.3519 57.9824 74.2993 104.7702 142.3970 168.0785 252.5572 256.9602 273.9504 311.5179 346.2665 349.6643 432.2832 539.1086 562.2183 638.2835 718.0692 752.4124 792.9676 820.1027 873.1222 956.4604 962.7948 994.4088 999.7284 1042.9346 1049.3452 1105.7842 1159.7005 1238.3268 1267.2086 1287.6889 1312.6961 1339.9229 1373.3694 1406.5303 1434.4527 1455.2642 1493.6381 1504.0336 1506.9492 1741.7980 1765.4634 3080.3150 3095.1933 3151.9218 3158.6064 3172.1525 3177.7701 3199.2463 3261.6620 Zero-point correction (Hartree): 0.141722 isoprene1NO32OO.lppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91507156 Electronic state : 2-A Cartesian coordinates (Angs): C -3.305293 -0.801854 -0.417711 C -2.132752 -0.319952 -0.791355 C -0.949556 -0.120363 0.112641 O -0.365929 1.192724 -0.188568 O -1.180736 2.164779 0.076118 C -1.243959 -0.193131 1.595964 C 0.150366 -1.092021 -0.309867 O 1.333395 -0.901856 0.466650 N 2.339261 -0.129134 -0.125824 O 3.208358 0.134863 0.639369 O 2.232700 0.143348 -1.282747 H -4.101223 -0.939533 -1.136002 H -3.518381 -1.067608 0.609090 H -1.955739 -0.050827 -1.827786 H -1.589667 -1.192036 1.858103 H -2.011148 0.532008 1.855784 H -0.338956 0.019124 2.160915 H -0.171385 -2.109256 -0.095905 H 0.376535 -0.994876 -1.368039 Rotational constants (GHz): 2.0919400 0.6963400 0.6539100 Vibrational harmonic frequencies (cm-1): 47.3045 57.1116 72.1237 81.8182 108.5353 198.7832 259.9667 264.2675 295.9183 312.2155 348.6757 426.3493 431.4090 539.5261 558.1172 660.9850 684.9067 710.6889 759.7290 811.4440 886.0500 925.1399 954.5356 967.5214 1000.1816 1040.4675 1065.8046 1085.1907 1160.1997 1226.5152 1275.5401 1286.7918 1318.6295 1351.0124 1375.4099 1403.4013 1430.7782 1452.7973 1478.7421 1500.5095 1503.5663 1740.9927 1780.7649 3084.0876 3116.7963 3160.0382 3170.2144 3174.8923 3177.5364 3181.2308 3261.6379 Zero-point correction (Hartree): 0.141627 isoprene1NO32OO.lpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91588321 Electronic state : 2-A Cartesian coordinates (Angs): C 2.641193 1.765273 0.075518 C 2.089359 0.749629 -0.564649 C 0.898988 -0.034497 -0.085640 O 1.206060 -1.461854 -0.271948 O 2.196382 -1.851961 0.465331 C 0.512465 0.195435 1.359202 C -0.244395 0.194569 -1.069687 O -1.418715 -0.545339 -0.724277 N -2.370170 0.141212 0.021366 O -3.287046 -0.546210 0.333875 O -2.178992 1.301145 0.252847 H 3.484040 2.293482 -0.347555 H 2.282290 2.102871 1.038558 H 2.482674 0.429247 -1.524321 H 0.186261 1.223023 1.503884 H 1.366475 -0.012036 1.999097 H -0.300888 -0.473450 1.637456 H -0.468575 1.254164 -1.143371 H 0.031739 -0.194491 -2.048404 Rotational constants (GHz): 1.9631500 0.7124200 0.6169400 Vibrational harmonic frequencies (cm-1): 51.1237 58.3511 71.7662 97.6975 110.4821 214.8517 243.5990 293.9321 312.0909 323.9674 339.7795 408.8736 448.7293 536.6715 566.1872 666.8581 684.3491 717.2037 760.4230 815.0798 881.3456 920.2890 955.3867 973.2287 1001.3138 1039.3934 1061.5033 1087.2614 1162.9584 1220.1117 1277.1978 1288.8933 1322.5514 1356.3730 1372.9799 1404.7727 1430.9506 1453.9063 1475.9261 1497.0880 1510.3496 1742.3754 1767.9379 3083.7176 3114.2506 3159.4839 3167.2401 3174.9819 3180.1678 3183.8963 3261.6401 Zero-point correction (Hartree): 0.141819 isoprene1NO32OO.lpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91601504 Electronic state : 2-A Cartesian coordinates (Angs): C -2.933889 -1.625377 0.231909 C -2.078664 -0.926646 -0.493145 C -1.025782 -0.003722 0.058754 O -1.072760 1.238085 -0.726030 O -2.193206 1.869202 -0.573586 C -1.167707 0.331703 1.528697 C 0.334833 -0.587545 -0.293647 O 1.326600 0.294316 0.243883 N 2.627049 -0.101149 -0.013083 O 3.439294 0.641705 0.435463 O 2.780922 -1.114853 -0.634333 H -3.649525 -2.284041 -0.239609 H -2.958245 -1.564892 1.311769 H -2.088048 -1.001417 -1.575796 H -1.003548 -0.561524 2.130071 H -2.165547 0.717011 1.721643 H -0.431170 1.079952 1.810181 H 0.435599 -1.577064 0.148956 H 0.451581 -0.658113 -1.374217 Rotational constants (GHz): 2.0816500 0.6128100 0.5492200 Vibrational harmonic frequencies (cm-1): 49.3008 56.8233 68.6636 90.6154 138.6096 165.2154 247.4398 263.7326 288.4868 299.0661 326.3673 364.2489 431.4058 538.0444 569.4924 626.5891 726.4264 746.8259 785.1689 820.2630 891.7048 952.4619 968.7291 976.3072 1001.0082 1039.8269 1067.8749 1096.1732 1160.4470 1226.8814 1268.1315 1287.8861 1309.2597 1347.2820 1372.0934 1407.1012 1436.4257 1453.8917 1497.6534 1498.8824 1509.6528 1742.3459 1765.2491 3085.6790 3097.1297 3155.1639 3162.5787 3170.5704 3178.8044 3181.2983 3261.8880 Zero-point correction (Hartree): 0.141641 isoprene1NO32OO.lptpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624766 Electronic state : 2-A Cartesian coordinates (Angs): C 0.230150 2.193118 0.095827 C 0.607853 1.091843 -0.530222 C 1.006472 -0.185109 0.150506 O 2.116526 -0.783284 -0.596899 O 3.162657 -0.018213 -0.618116 C 1.413584 -0.039256 1.601358 C -0.075387 -1.259111 -0.026613 O -1.270283 -0.861744 0.641569 N -2.203868 -0.178418 -0.141543 O -3.073603 0.301136 0.509485 O -2.046803 -0.171634 -1.325982 H -0.089494 3.063263 -0.459998 H 0.223344 2.269400 1.175043 H 0.596488 1.042181 -1.613803 H 0.550951 0.243827 2.201673 H 2.187049 0.718658 1.697613 H 1.795160 -0.990541 1.970163 H -0.265770 -1.457966 -1.077367 H 0.225365 -2.178896 0.471881 Rotational constants (GHz): 2.0858500 0.7258100 0.6890200 Vibrational harmonic frequencies (cm-1): 46.1027 62.2616 89.6694 99.5096 109.8862 202.7899 261.7639 264.6990 287.1872 313.7796 382.6287 401.8307 455.5970 502.5573 574.1580 659.4380 684.2037 738.6148 757.7702 809.6056 888.6435 917.1852 961.1549 988.0940 996.8137 1040.2442 1060.7963 1099.6564 1141.3514 1247.8007 1255.3870 1284.9148 1332.7403 1345.4148 1372.1863 1406.2112 1424.7473 1455.2980 1491.5981 1500.0227 1508.7603 1741.2444 1776.9825 3079.4448 3113.2437 3155.2516 3172.1364 3175.2263 3177.8537 3184.1369 3262.4923 Zero-point correction (Hartree): 0.141841 isoprene1NO32OO.ltmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91705235 Electronic state : 2-A Cartesian coordinates (Angs): C 2.307022 2.150385 -0.127141 C 1.452889 1.239491 -0.560912 C 1.198698 -0.083984 0.104282 O 1.288150 -1.047179 -1.009018 O 0.999361 -2.255625 -0.649439 C 2.207998 -0.479871 1.163214 C -0.203599 -0.165033 0.691386 O -1.112447 0.227604 -0.343009 N -2.441281 0.199623 0.037669 O -3.185018 0.513560 -0.835008 O -2.682850 -0.122685 1.166573 H 2.419707 3.091683 -0.646342 H 2.919272 2.000078 0.752206 H 0.855209 1.422444 -1.445725 H 2.157171 0.202833 2.009676 H 3.212261 -0.452292 0.745359 H 1.994443 -1.488352 1.510575 H -0.420710 -1.182530 1.008936 H -0.284007 0.517456 1.535872 Rotational constants (GHz): 1.6938400 0.7024700 0.6132000 Vibrational harmonic frequencies (cm-1): 44.8271 54.3816 81.5563 121.6861 140.5155 177.6749 253.5510 262.2865 269.6423 322.6286 349.5272 374.2893 417.5057 510.2981 590.0586 639.6872 697.1258 744.4636 819.9712 828.9696 854.6422 957.6344 966.7736 995.5024 1001.4234 1034.4332 1052.6846 1105.6351 1155.6225 1218.7457 1268.3095 1292.2249 1322.7273 1339.3683 1370.4590 1407.2768 1428.4552 1458.9693 1496.4010 1504.2610 1507.9440 1742.8394 1765.1775 3082.3453 3102.4453 3159.4409 3165.2733 3169.1608 3175.9528 3198.5634 3260.0428 Zero-point correction (Hartree): 0.141842 isoprene1NO32OO.ltpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490516 Electronic state : 2-A Cartesian coordinates (Angs): C -3.497523 -0.604238 -0.162151 C -2.339998 -0.271897 -0.706900 C -1.090835 0.074847 0.055166 O -0.607270 1.273258 -0.646176 O 0.438478 1.802479 -0.093698 C -1.292519 0.390859 1.520368 C -0.089975 -1.064374 -0.163603 O 1.102290 -0.910193 0.602579 N 2.193839 -0.348865 -0.067149 O 3.083455 -0.081083 0.671044 O 2.124972 -0.233420 -1.253803 H -4.344768 -0.866025 -0.780199 H -3.645623 -0.624836 0.909452 H -2.227362 -0.253804 -1.786103 H -1.634489 -0.500046 2.045372 H -2.034429 1.179078 1.633152 H -0.352356 0.710555 1.960114 H -0.535939 -1.985023 0.209453 H 0.147795 -1.177360 -1.218046 Rotational constants (GHz): 2.3020900 0.7154400 0.6882900 Vibrational harmonic frequencies (cm-1): 43.7126 67.0703 80.0099 98.2387 140.6032 221.8887 246.5328 252.4982 293.1085 321.7776 366.7071 428.5264 434.4165 486.5501 577.1599 652.7920 684.9202 700.2684 785.4261 810.9652 870.5900 918.4746 954.9347 978.7495 1001.2251 1042.3562 1060.3144 1089.1791 1160.7132 1204.9896 1278.3440 1295.6461 1324.5106 1349.8284 1375.8418 1404.8247 1432.1159 1455.9717 1475.6721 1498.2647 1503.5854 1743.3801 1782.2489 3083.6848 3108.8792 3157.3406 3170.2795 3172.7779 3181.1177 3182.8103 3261.3502 Zero-point correction (Hartree): 0.141732 isoprene1NO32OO.ltppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91398522 Electronic state : 2-A Cartesian coordinates (Angs): C -2.967687 -1.479975 0.097631 C -2.329531 -0.487451 -0.497755 C -1.034630 0.120375 -0.031534 O -1.279069 1.563888 -0.193594 O -0.428524 2.313982 0.433045 C -0.658103 -0.192756 1.397721 C 0.039326 -0.263508 -1.053449 O 1.307847 0.336793 -0.788517 N 2.194072 -0.423617 -0.036300 O 3.202626 0.155140 0.204128 O 1.867562 -1.536451 0.267718 H -3.884980 -1.873685 -0.316928 H -2.607524 -1.932472 1.011806 H -2.724802 -0.053592 -1.410674 H -0.491417 -1.261915 1.507352 H -1.459115 0.122418 2.063954 H 0.251093 0.332731 1.676453 H 0.132576 -1.344680 -1.104697 H -0.234115 0.129582 -2.031083 Rotational constants (GHz): 1.7973800 0.7926800 0.6542800 Vibrational harmonic frequencies (cm-1): 38.0244 60.2013 69.5770 94.6500 119.2616 232.9776 241.9455 283.9453 311.3924 320.7812 373.5164 422.2762 447.6469 504.9805 572.6655 659.4217 687.8897 703.5051 780.4809 814.7540 875.5674 917.2048 957.6891 971.7624 1001.6324 1042.1447 1054.7987 1090.2347 1160.0069 1200.6774 1276.1590 1296.1392 1325.1135 1354.4901 1373.5911 1406.9750 1432.2712 1454.5233 1475.7757 1494.4854 1515.1396 1742.7557 1767.5189 3089.2215 3111.7719 3167.4323 3170.7994 3175.2285 3177.5713 3182.5877 3263.1586 Zero-point correction (Hartree): 0.141849 isoprene1NO32OO.ltptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91380778 Electronic state : 2-A Cartesian coordinates (Angs): C -3.148782 -1.461769 0.216533 C -2.256789 -0.825900 -0.522587 C -1.164466 0.065092 0.006000 O -1.232653 1.225466 -0.898672 O -0.624652 2.278925 -0.453319 C -1.325534 0.494413 1.446232 C 0.161559 -0.641320 -0.263410 O 1.209529 0.192907 0.237814 N 2.478000 -0.323936 0.039072 O 3.339946 0.375007 0.464045 O 2.559870 -1.383086 -0.517297 H -3.891704 -2.099135 -0.241838 H -3.175810 -1.372020 1.294307 H -2.263483 -0.933556 -1.602356 H -1.259408 -0.380443 2.091664 H -2.295123 0.968404 1.586091 H -0.540836 1.191144 1.721547 H 0.173062 -1.601159 0.252076 H 0.295074 -0.802527 -1.332168 Rotational constants (GHz): 1.8939800 0.6750100 0.5778600 Vibrational harmonic frequencies (cm-1): 39.8296 53.5561 73.5887 83.2284 134.3809 161.5209 249.2137 256.6829 279.2323 298.5813 355.1511 379.6757 427.1388 512.8933 576.4203 627.4842 707.7304 739.1784 811.3767 820.0518 873.6570 950.6666 967.8797 979.7120 1001.5330 1043.1592 1061.7365 1096.8547 1157.1502 1207.8320 1274.1636 1282.0565 1321.8604 1345.7640 1370.0530 1407.9908 1435.3712 1455.5552 1495.3296 1501.5630 1509.8670 1744.3695 1765.3280 3086.0546 3091.8837 3149.5593 3158.6868 3172.3921 3182.3360 3192.1289 3262.5634 Zero-point correction (Hartree): 0.141547 isoprene1NO32OO.lttpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91754765 Electronic state : 2-A Cartesian coordinates (Angs): C -0.211653 2.332655 -0.245476 C 0.362699 1.255552 -0.753764 C 1.046236 0.190985 0.052739 O 2.229619 -0.150263 -0.748383 O 2.906148 -1.133829 -0.242898 C 1.479392 0.614443 1.439183 C 0.196318 -1.089806 0.093732 O -1.030524 -0.835839 0.776260 N -2.105060 -0.454330 -0.028515 O -3.026499 -0.055472 0.606407 O -1.997328 -0.587358 -1.211374 H -0.728568 3.036277 -0.882595 H -0.195306 2.548721 0.814617 H 0.316902 1.057318 -1.819155 H 0.602550 0.767927 2.065931 H 2.052973 1.537861 1.392966 H 2.089670 -0.169883 1.881634 H 0.013230 -1.472200 -0.906482 H 0.694697 -1.846596 0.694109 Rotational constants (GHz): 1.8960000 0.7736300 0.6965600 Vibrational harmonic frequencies (cm-1): 49.3488 62.6942 103.9342 113.1791 128.0703 219.6782 254.3296 262.0879 278.3175 325.4767 375.2944 425.5301 448.2968 483.3242 575.5157 665.5489 686.9640 716.3338 765.4591 811.1947 889.9376 918.1660 974.0753 979.9484 998.0392 1042.3296 1054.9793 1098.9393 1139.9229 1221.4646 1258.4831 1283.3843 1331.2217 1357.2240 1367.6541 1405.0234 1420.1337 1457.1992 1491.5166 1503.1096 1506.1881 1741.9891 1775.2520 3082.1375 3123.8739 3161.9215 3167.3660 3174.8039 3184.5740 3184.9585 3261.7734 Zero-point correction (Hartree): 0.141948 isoprene1NO32OO.pmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90980393 Electronic state : 2-A Cartesian coordinates (Angs): C -1.106650 1.884138 -1.123332 C -1.669682 0.686758 -1.068601 C -1.316776 -0.431322 -0.120776 O -1.661314 -0.091301 1.269693 O -1.125661 1.009592 1.689375 C -2.180740 -1.654736 -0.384845 C 0.138169 -0.883368 -0.150474 O 0.999694 0.238418 0.048032 N 2.344384 -0.073629 -0.029035 O 3.052045 0.870039 0.120418 O 2.635374 -1.219448 -0.230485 H -1.471088 2.614292 -1.833914 H -0.297709 2.178006 -0.472841 H -2.490469 0.458227 -1.739412 H -2.020935 -2.008836 -1.401808 H -3.228927 -1.384885 -0.270162 H -1.947037 -2.455451 0.314666 H 0.309766 -1.616817 0.637144 H 0.348687 -1.336363 -1.118517 Rotational constants (GHz): 1.7554000 0.7388400 0.6784100 Vibrational harmonic frequencies (cm-1): 35.6003 51.5429 86.6949 113.8724 121.5990 172.5578 235.9819 252.3317 256.9218 288.0321 333.1741 381.6493 438.1237 458.4413 575.6451 648.6010 702.4111 735.9184 808.5284 819.3351 867.1195 955.4173 962.6592 1012.5110 1020.8379 1032.4201 1067.2715 1108.3642 1163.7401 1211.1341 1269.5431 1284.3525 1329.2773 1355.4424 1375.8872 1415.5309 1433.5937 1463.0494 1489.5723 1501.3290 1506.3481 1727.7335 1762.5494 3077.5948 3087.9783 3144.2268 3159.7756 3160.9775 3169.8845 3185.9327 3280.8004 Zero-point correction (Hartree): 0.141474 isoprene1NO32OO.pmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91283567 Electronic state : 2-A Cartesian coordinates (Angs): C 2.732230 -1.094761 -0.800929 C 2.429366 0.099986 -0.317450 C 1.047110 0.550944 0.079352 O 0.602893 -0.129972 1.311267 O 0.600264 -1.420031 1.210536 C 1.027114 2.016128 0.465831 C 0.041577 0.222684 -1.018318 O -1.252536 0.739999 -0.700525 N -2.174178 -0.172016 -0.185110 O -3.139261 0.358853 0.228589 O -1.913784 -1.324331 -0.241446 H 3.755788 -1.341653 -1.048378 H 1.990860 -1.868527 -0.943896 H 3.212577 0.836279 -0.177259 H 1.394214 2.615707 -0.366450 H 1.679907 2.173798 1.323030 H 0.020616 2.338783 0.719326 H 0.331967 0.731261 -1.935448 H -0.011683 -0.847560 -1.193446 Rotational constants (GHz): 1.9569617 0.7995735 0.7197343 isoprene1NO32OO.pmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91554241 Electronic state : 2-A Cartesian coordinates (Angs): C -0.968400 1.992284 1.116701 C -1.648233 1.278675 0.237127 C -1.183702 0.011113 -0.417355 O -2.198922 -1.027217 -0.179808 O -2.369718 -1.276797 1.081443 C -1.154001 0.140602 -1.929576 C 0.109687 -0.572705 0.142122 O 1.164295 0.280055 -0.318905 N 2.430086 -0.139464 0.059301 O 3.294273 0.577423 -0.332474 O 2.504585 -1.139055 0.714023 H -1.378526 2.907757 1.519226 H 0.016982 1.707370 1.460239 H -2.629736 1.605452 -0.090588 H -0.423831 0.892134 -2.219021 H -2.136101 0.443300 -2.288824 H -0.889533 -0.812295 -2.386992 H 0.090684 -0.602222 1.229052 H 0.251253 -1.580326 -0.246550 Rotational constants (GHz): 1.8332300 0.6724500 0.6336300 Vibrational harmonic frequencies (cm-1): 51.7566 60.7685 83.8924 94.9851 135.5612 172.8519 227.4790 254.2200 256.2313 310.8823 335.8244 364.2983 434.1731 523.2275 557.4232 641.8633 717.9677 745.0603 806.9315 819.1031 882.3743 948.2717 968.4346 996.0564 1000.5535 1039.2772 1075.3450 1097.1043 1138.2244 1217.9308 1275.1711 1285.8020 1316.2307 1338.9824 1375.6864 1412.0379 1430.1547 1466.3084 1494.4294 1496.5232 1526.3604 1745.0222 1767.2079 3077.2259 3101.7271 3153.4672 3165.3979 3171.3824 3173.1067 3183.9142 3263.2329 Zero-point correction (Hartree): 0.141651 isoprene1NO32OO.ptmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91465924 Electronic state : 2-A Cartesian coordinates (Angs): C 1.608702 2.051706 -0.947042 C 1.460420 1.384115 0.183801 C 1.148520 -0.078925 0.306329 O 0.827377 -0.542461 -1.040449 O 0.664023 -1.827351 -1.095350 C 2.341335 -0.859400 0.840481 C -0.061462 -0.321571 1.202984 O -1.138770 0.566810 0.907403 N -2.111386 0.081850 0.030411 O -2.903571 0.915723 -0.267771 O -2.055585 -1.066805 -0.290826 H 1.848861 3.105309 -0.931981 H 1.490775 1.578595 -1.911371 H 1.575995 1.889591 1.137117 H 2.668107 -0.424542 1.783968 H 3.160210 -0.794639 0.126769 H 2.081486 -1.904382 0.995916 H -0.381751 -1.357844 1.130283 H 0.203130 -0.087920 2.233057 Rotational constants (GHz): 1.6448000 0.8760300 0.7515400 Vibrational harmonic frequencies (cm-1): 26.8478 52.2377 75.7407 101.1346 136.3602 209.9746 227.8885 250.1580 259.8567 332.9854 337.3311 406.5170 477.3787 517.8716 573.2533 655.6794 685.8266 721.4996 774.8327 812.3604 876.4220 911.9394 948.9493 998.4178 1007.5833 1036.8782 1048.2553 1095.2517 1157.7706 1213.6282 1259.6562 1289.3628 1335.9436 1340.2526 1369.8810 1403.6482 1419.4469 1459.2905 1476.4771 1490.1640 1500.8838 1743.7152 1777.4524 3078.5530 3109.9133 3157.0301 3166.7115 3171.1416 3173.8278 3186.3612 3271.6352 Zero-point correction (Hartree): 0.141502 isoprene1NO32OO.tmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90799331 Electronic state : 2-A Cartesian coordinates (Angs): C -3.052372 -0.193732 1.090312 C -2.315646 -0.358189 0.005570 C -0.972308 0.272985 -0.248403 O -0.249943 -0.553384 -1.206196 O -0.274867 -1.814349 -0.891306 C -1.146444 1.606012 -0.962491 C -0.103056 0.422788 1.033777 O 1.075600 -0.374738 1.033327 N 2.106776 0.112732 0.240383 O 3.046818 -0.610046 0.207187 O 1.941947 1.175966 -0.288857 H -4.042209 -0.622121 1.154959 H -2.716523 0.375478 1.948255 H -2.702244 -0.922820 -0.835271 H -1.621797 2.312293 -0.283259 H -1.787190 1.481535 -1.833570 H -0.178956 1.995237 -1.272008 H 0.159455 1.465846 1.194113 H -0.635451 0.038658 1.898261 Rotational constants (GHz): 2.0236000 0.7871000 0.7532500 Vibrational harmonic frequencies (cm-1): 25.6301 71.9049 77.9623 117.1791 151.2013 200.4262 259.5080 276.2158 306.8490 319.2055 345.1836 380.0206 485.7029 507.7983 573.2811 669.1243 690.3263 713.9255 777.1879 819.3248 913.1832 923.1653 940.5571 979.0840 981.6687 1035.7029 1069.3133 1103.8494 1142.5905 1216.8856 1258.0569 1272.4436 1330.8509 1353.5871 1381.2668 1408.3556 1423.9770 1461.9234 1488.8597 1490.0400 1500.1636 1737.8973 1774.1079 3077.0169 3116.9993 3154.3001 3169.2212 3170.4941 3180.5629 3187.5989 3255.7555 Zero-point correction (Hartree): 0.141856 isoprene1NO32OO.tmppm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91735619 Electronic state : 2-A Cartesian coordinates (Angs): C -2.716429 1.729563 0.265467 C -2.209171 0.524966 0.463628 C -0.943639 0.008564 -0.163760 O -1.235441 -1.318370 -0.742896 O -1.631325 -2.179743 0.136476 C -0.438816 0.806147 -1.344890 C 0.093954 -0.178366 0.939198 O 1.316800 -0.731598 0.443328 N 2.309327 0.182546 0.115149 O 2.107234 1.342822 0.337683 O 3.269946 -0.334948 -0.354939 H -3.622321 2.036476 0.769228 H -2.257038 2.449315 -0.399117 H -2.693642 -0.175846 1.134279 H -0.132484 1.800412 -1.028659 H -1.223155 0.889064 -2.094430 H 0.416569 0.304459 -1.795107 H 0.276693 0.766512 1.441591 H -0.263014 -0.918765 1.651104 Rotational constants (GHz): 1.8453000 0.7577700 0.6276700 Vibrational harmonic frequencies (cm-1): 48.9129 64.0707 82.2412 108.5337 143.5330 231.1647 255.7718 278.0143 307.6078 317.5884 354.1344 422.4989 445.7987 498.7489 603.8800 661.2929 688.9288 714.9314 774.2551 815.6832 869.4581 918.3273 951.4124 969.1655 1001.6383 1050.6236 1056.8900 1086.5095 1157.8095 1201.0119 1278.3326 1308.3602 1320.1925 1357.8432 1372.9380 1407.8594 1431.1146 1454.9778 1479.3168 1496.8840 1510.6851 1739.7100 1766.8864 3083.5894 3126.3092 3157.3886 3171.8407 3174.8602 3186.6744 3188.1712 3258.1946 Zero-point correction (Hartree): 0.142050 isoprene1NO32OO.tmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91577064 Electronic state : 2-A Cartesian coordinates (Angs): C 1.366240 2.417756 -0.024514 C 1.560946 1.171126 -0.417286 C 0.968368 -0.042312 0.238815 O 2.039599 -1.030617 0.444187 O 2.605970 -1.396477 -0.662934 C 0.413762 0.186657 1.627047 C -0.033359 -0.733795 -0.697953 O -1.170368 0.100832 -0.922644 N -2.278078 -0.141003 -0.116455 O -3.154610 0.639252 -0.304438 O -2.238322 -1.068770 0.638949 H 1.805737 3.242640 -0.567548 H 0.763419 2.666259 0.838837 H 2.163100 0.954552 -1.292527 H -0.437065 0.865019 1.590015 H 1.179441 0.628138 2.261769 H 0.084474 -0.756147 2.058177 H 0.407908 -0.867510 -1.681922 H -0.334366 -1.696279 -0.293239 Rotational constants (GHz): 1.8014800 0.7492800 0.6519300 Vibrational harmonic frequencies (cm-1): 40.9323 57.2071 85.9801 105.5513 129.9588 228.0160 253.9444 275.6163 296.9804 323.5462 376.9600 430.9967 436.2189 475.0461 583.8098 674.0236 687.6614 735.5322 753.6003 814.3676 877.4641 916.2527 955.8271 991.3024 998.5194 1048.4173 1051.7474 1098.9928 1138.1686 1226.5789 1264.1772 1286.2052 1326.6637 1363.2968 1368.0827 1411.6660 1426.5456 1457.4722 1487.2968 1498.4272 1514.2267 1741.0943 1768.7297 3083.0579 3123.6220 3159.3619 3168.1878 3176.3584 3183.7756 3189.1453 3260.7322 Zero-point correction (Hartree): 0.141992 isoprene1NO32OO.tpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91508517 Electronic state : 2-A Cartesian coordinates (Angs): C 0.927556 2.235267 -0.619413 C 0.613097 0.954322 -0.690118 C 1.003043 -0.089788 0.315906 O 1.564506 -1.237602 -0.418286 O 2.591494 -0.909770 -1.134744 C 2.021698 0.350587 1.347416 C -0.202335 -0.704430 1.019907 O -1.248596 -1.044946 0.108426 N -2.253886 -0.090957 -0.041383 O -3.013945 -0.367175 -0.911948 O -2.252784 0.851357 0.695297 H 0.592980 2.928084 -1.378483 H 1.522638 2.641963 0.187202 H 0.027854 0.580169 -1.523932 H 1.625485 1.169918 1.944487 H 2.930057 0.677062 0.846486 H 2.262335 -0.480743 2.009472 H 0.085720 -1.656469 1.463591 H -0.573620 -0.033947 1.788703 Rotational constants (GHz): 1.8291300 0.7509400 0.6892000 Vibrational harmonic frequencies (cm-1): 41.3598 55.2340 74.8176 82.8826 116.3434 217.9496 248.3865 266.1096 293.5993 326.5015 363.1879 393.2874 444.5033 533.8075 562.2357 665.6983 679.3412 743.9576 751.2365 814.2036 849.4268 918.1544 953.4003 991.2047 1000.7720 1045.4171 1056.0615 1093.2273 1159.1431 1237.4020 1269.0776 1289.0692 1326.4396 1347.0543 1375.8315 1406.9890 1426.5595 1456.2016 1469.7384 1497.2412 1507.1665 1745.7224 1772.2258 3076.3278 3110.6635 3150.7959 3168.7438 3170.9419 3179.8142 3181.0259 3261.2706 Zero-point correction (Hartree): 0.141629 isoprene1NO32OO.tpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624767 Electronic state : 2-A Cartesian coordinates (Angs): C 0.229407 2.193162 0.095417 C 0.607273 1.091803 -0.530471 C 1.006395 -0.184914 0.150438 O 2.116198 -0.782952 -0.597384 O 3.162824 -0.018480 -0.617746 C 1.413751 -0.038514 1.601197 C -0.075239 -1.259317 -0.025885 O -1.270299 -0.861944 0.641971 N -2.203535 -0.178575 -0.141510 O -3.073312 0.301320 0.509139 O -2.046194 -0.172255 -1.325916 H -0.090638 3.063063 -0.460585 H 0.222775 2.269699 1.174627 H 0.595591 1.041763 -1.614048 H 0.550685 0.243198 2.201574 H 2.186103 0.720464 1.697625 H 1.796675 -0.989308 1.969898 H -0.265619 -1.459071 -1.076471 H 0.225913 -2.178615 0.473268 Rotational constants (GHz): 2.0858000 0.7259300 0.6891100 Vibrational harmonic frequencies (cm-1): 46.1577 62.2319 89.6506 99.7050 109.9709 202.8405 261.8298 264.6823 287.1660 313.6572 382.6275 401.8727 455.6358 502.5709 574.1841 659.4423 684.2523 738.6244 757.7617 809.5998 888.6785 917.1985 961.1212 988.0691 996.8225 1040.2617 1060.7766 1099.6743 1141.3806 1247.7751 1255.3487 1284.8151 1332.6898 1345.4146 1372.2192 1406.2188 1424.7647 1455.2932 1491.6145 1499.9788 1508.7739 1741.0867 1777.1324 3079.4375 3113.2434 3155.1318 3172.2591 3175.1208 3177.8441 3183.9916 3262.3932 Zero-point correction (Hartree): 0.141841 isoprene1NO32OO.tppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91145999 Electronic state : 2-A Cartesian coordinates (Angs): C -2.712679 -1.736339 -0.146126 C -2.326470 -0.472214 -0.115836 C -0.908162 0.013035 0.061866 O -0.838937 1.363446 -0.526103 O -1.610176 2.206583 0.077588 C -0.543518 0.102571 1.535214 C 0.089912 -0.802783 -0.766971 O 1.315326 -1.109667 -0.096733 N 2.262067 -0.091995 -0.080475 O 3.239462 -0.383503 0.531081 O 1.996200 0.919085 -0.660360 H -3.760941 -1.988480 -0.220938 H -2.020777 -2.566797 -0.077668 H -3.058706 0.325508 -0.151615 H -0.474118 -0.901756 1.948420 H -1.316260 0.654534 2.063398 H 0.409316 0.613646 1.668544 H -0.308786 -1.790813 -0.970243 H 0.286289 -0.295050 -1.709252 Rotational constants (GHz): 1.8581400 0.7809300 0.6434000 Vibrational harmonic frequencies (cm-1): 21.3514 64.9323 68.8559 84.9618 142.9332 213.2552 241.6659 280.2441 301.3552 332.9408 368.7796 404.3499 422.8622 490.8143 625.0674 665.4644 690.2262 699.2093 759.6686 819.5279 857.0891 916.8293 946.7620 986.1587 1000.0476 1037.7680 1054.2986 1100.1407 1156.7489 1193.2262 1268.5977 1299.3947 1321.5510 1344.6436 1382.7417 1404.6028 1426.2266 1456.4775 1478.0306 1481.8794 1510.1301 1732.6904 1771.9919 3079.7638 3121.5218 3159.1412 3167.4122 3175.4590 3190.4152 3196.6772 3253.0453 Zero-point correction (Hartree): 0.141634 isoprene1NO32OO.tpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91545444 Electronic state : 2-A Cartesian coordinates (Angs): C 2.025414 2.188323 -0.052497 C 2.106392 0.877796 -0.209163 C 0.942734 -0.061451 -0.008336 O 1.358579 -1.407285 -0.421698 O 2.354731 -1.851638 0.274815 C 0.479738 -0.125082 1.436456 C -0.162629 0.275690 -1.002857 O -1.338994 -0.513850 -0.805268 N -2.317387 0.056422 0.000532 O -3.234688 -0.673321 0.191771 O -2.145302 1.175928 0.393026 H 2.888483 2.821030 -0.202330 H 1.104131 2.678419 0.241855 H 3.041435 0.405724 -0.483543 H 0.135334 0.856971 1.752730 H 1.315764 -0.428382 2.061500 H -0.327428 -0.848590 1.549728 H -0.404609 1.331664 -0.957904 H 0.164109 0.017889 -2.008549 Rotational constants (GHz): 1.8297600 0.7540500 0.6266100 Vibrational harmonic frequencies (cm-1): 41.5561 55.2444 64.9399 103.7786 137.0604 208.2063 225.5410 291.8560 305.6825 311.3746 354.7596 407.9044 454.4769 502.3303 623.1567 661.8558 685.7417 693.3536 758.4280 815.7608 881.6281 922.0457 945.3727 983.5977 993.1492 1029.9143 1071.1145 1081.6450 1169.2809 1219.9062 1261.1265 1293.8111 1323.7898 1346.2365 1373.1950 1402.7287 1429.4623 1454.2550 1475.0797 1487.3280 1510.0556 1730.7441 1767.9871 3079.9610 3122.3377 3158.5462 3160.2147 3176.1403 3197.1466 3202.2748 3252.1280 Zero-point correction (Hartree): 0.141714 isoprene1NO32OO.tpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91531460 Electronic state : 2-A Cartesian coordinates (Angs): C 1.562866 2.243013 -0.469491 C 1.380493 0.985355 -0.828525 C 1.050639 -0.142817 0.104650 O 1.896852 -1.291896 -0.252829 O 3.159016 -1.028043 -0.132446 C 1.235419 0.154783 1.576812 C -0.331148 -0.722351 -0.203167 O -1.265124 0.282428 0.195035 N -2.587971 -0.059549 -0.031314 O -3.352242 0.784307 0.310764 O -2.801513 -1.128494 -0.527487 H 1.771741 3.004492 -1.207506 H 1.508657 2.560772 0.563011 H 1.441576 0.697750 -1.873449 H 0.546843 0.936065 1.890575 H 2.257828 0.476761 1.759415 H 1.033205 -0.742661 2.160087 H -0.434724 -0.934682 -1.266180 H -0.494853 -1.635973 0.367288 Rotational constants (GHz): 2.0821000 0.6246800 0.5515000 Vibrational harmonic frequencies (cm-1): 46.7447 53.9870 69.9370 101.0097 127.7192 152.4370 250.4596 259.5552 271.8185 321.2380 327.1627 361.5951 430.8468 518.0301 562.1229 646.4028 717.3999 749.2083 800.9970 819.6892 886.8355 952.0973 965.6633 995.8217 1001.5345 1038.3972 1060.9088 1108.2449 1146.0275 1226.7111 1257.6695 1288.7089 1327.0803 1341.3672 1370.1728 1406.8789 1432.1541 1455.0450 1496.7634 1503.0542 1522.2230 1745.7221 1767.7178 3082.6071 3091.8930 3151.4400 3159.7915 3168.1555 3175.2049 3182.3698 3263.7816 Zero-point correction (Hartree): 0.141612 isoprene1NO32OO.ttmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620263 Electronic state : 2-A Cartesian coordinates (Angs): C 0.657328 2.500984 -0.586667 C 0.455595 1.205130 -0.748026 C 1.064949 0.122897 0.095545 O 1.656116 -0.782359 -0.913177 O 2.197033 -1.833551 -0.389258 C 2.161466 0.574428 1.037499 C 0.019807 -0.670916 0.874112 O -1.082714 -1.061625 0.052748 N -2.189012 -0.216678 0.080045 O -3.013041 -0.521399 -0.720537 O -2.199069 0.676233 0.876409 H 0.167713 3.219648 -1.228432 H 1.304642 2.894298 0.185792 H -0.193541 0.847749 -1.540856 H 1.759387 1.264886 1.776912 H 2.951192 1.072093 0.478182 H 2.581594 -0.287668 1.551525 H 0.458762 -1.609980 1.204434 H -0.328146 -0.097817 1.727872 Rotational constants (GHz): 1.6625900 0.8272900 0.6755400 Vibrational harmonic frequencies (cm-1): 39.4669 63.9242 78.0711 94.1671 138.7054 237.0238 249.0433 259.1040 283.1633 338.9563 353.9800 421.2680 440.9389 517.3194 582.1494 661.0283 688.1976 712.3596 778.6367 815.1839 845.6409 918.8809 956.0597 989.7343 1003.0986 1035.2746 1061.0511 1091.6016 1156.9285 1215.2329 1274.5942 1299.5767 1328.9541 1346.2813 1376.7957 1407.4945 1422.6816 1458.2265 1479.2643 1500.9204 1504.6982 1745.7161 1769.8090 3080.6765 3122.1625 3159.8612 3164.8187 3171.4301 3181.4298 3185.8431 3262.1031 Zero-point correction (Hartree): 0.141860 isoprene1NO32OO.ttmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91223746 Electronic state : 2-A Cartesian coordinates (Angs): C -0.289576 2.314234 -0.512127 C 0.369198 1.234130 -0.895010 C 1.054376 0.276099 0.039634 O 1.509243 -0.800754 -0.853051 O 2.102114 -1.756474 -0.218132 C 2.298393 0.886572 0.672002 C 0.154974 -0.334212 1.139048 O -1.223723 0.028426 1.091591 N -1.920845 -0.493929 0.015156 O -3.048813 -0.122273 -0.035602 O -1.325643 -1.234339 -0.714002 H -0.741265 2.974696 -1.238269 H -0.411088 2.575116 0.532034 H 0.465469 0.982351 -1.944831 H 2.006043 1.746251 1.272940 H 2.985290 1.217563 -0.104223 H 2.794995 0.151634 1.304664 H 0.268917 -1.415707 1.130227 H 0.447934 0.047970 2.113648 Rotational constants (GHz): 1.7274200 0.9204100 0.7590600 Vibrational harmonic frequencies (cm-1): 27.4779 66.8935 95.0104 115.1666 152.0665 202.1640 253.7508 282.3929 304.8940 325.5724 352.8136 367.1925 449.2461 488.7008 590.7117 653.4933 693.9185 731.9956 767.4085 817.4484 884.7615 920.7977 961.7960 983.0774 991.3807 1032.4475 1064.6723 1105.8249 1158.1858 1165.9720 1279.0907 1312.6773 1318.1981 1338.9353 1380.9567 1401.4857 1423.1940 1461.8403 1486.0862 1487.2806 1501.2529 1740.2956 1769.1857 3072.0053 3117.4867 3154.6759 3161.6937 3168.2881 3172.6879 3190.4848 3257.2339 Zero-point correction (Hartree): 0.141707 isoprene1NO32OO.ttppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91403254 Electronic state : 2-A Cartesian coordinates (Angs): C 1.617049 2.380906 -0.188781 C 2.013454 1.127924 -0.042674 C 1.080962 -0.044828 0.107628 O 1.964003 -1.205962 -0.083909 O 1.304275 -2.317581 -0.147122 C 0.515811 -0.140391 1.516874 C 0.015589 -0.067842 -0.997439 O -1.205677 -0.704034 -0.614797 N -2.151040 0.132047 -0.041921 O -3.123546 -0.448196 0.316315 O -1.903331 1.305384 0.026296 H 2.335043 3.186336 -0.245916 H 0.568196 2.650802 -0.237428 H 3.066964 0.882209 0.027298 H -0.099326 0.732818 1.724089 H 1.338760 -0.160998 2.228714 H -0.075002 -1.048756 1.622117 H -0.193380 0.936019 -1.347322 H 0.373042 -0.674253 -1.826009 Rotational constants (GHz): 1.5993100 0.8868500 0.6671900 Vibrational harmonic frequencies (cm-1): 32.3070 68.8836 86.2856 97.5129 125.2505 206.7307 248.6849 284.3603 301.7826 310.7197 367.8410 436.2810 459.8394 483.4913 573.9940 666.8044 686.9089 700.1972 781.4573 817.9417 871.2851 924.6331 952.6826 990.2015 1000.6380 1038.0753 1060.2161 1087.7550 1159.0355 1201.0047 1263.4881 1296.4305 1323.3410 1343.7877 1375.3242 1398.9396 1431.3213 1454.8911 1479.5867 1493.8451 1502.4552 1735.9424 1761.9977 3079.6761 3133.4133 3161.5757 3162.6278 3170.3834 3188.8344 3202.0880 3255.5017 Zero-point correction (Hartree): 0.141789 isoprene1NO32OO.tttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91540101 Electronic state : 2-A Cartesian coordinates (Angs): C 1.346868 2.518988 0.282084 C 1.513292 1.407749 -0.412857 C 1.047299 0.044452 0.006265 O 2.213428 -0.811468 -0.271843 O 1.992240 -2.061953 -0.012426 C 0.666614 -0.085227 1.464330 C -0.044287 -0.464113 -0.946240 O -1.214687 0.347991 -0.850113 N -2.227615 -0.132219 -0.023484 O -3.141387 0.623560 0.057208 O -2.080826 -1.203095 0.488895 H 1.684132 3.469873 -0.105476 H 0.866261 2.526395 1.251221 H 1.994282 1.437043 -1.385471 H -0.210006 0.524533 1.679633 H 1.487987 0.255703 2.091898 H 0.433729 -1.121206 1.695213 H 0.282641 -0.353859 -1.978892 H -0.274571 -1.504315 -0.738999 Rotational constants (GHz): 1.6248200 0.8225300 0.6503800 Vibrational harmonic frequencies (cm-1): 43.3315 58.2736 86.1408 96.5750 131.3449 223.2279 244.3728 281.9284 299.7870 339.8843 355.7340 409.9198 451.4731 492.0407 573.0144 673.5619 686.7535 710.4933 767.2573 813.9367 879.6859 914.4213 975.1443 989.4135 1001.6476 1040.4518 1052.3010 1096.7867 1132.7050 1227.5933 1262.6366 1280.9449 1333.0385 1361.8909 1369.3397 1408.2249 1422.7783 1458.1274 1490.1420 1499.1178 1507.5072 1747.1161 1770.5094 3082.4298 3112.6194 3154.5570 3169.2632 3178.1305 3181.4428 3187.6400 3262.2500 Zero-point correction (Hartree): 0.141905 isoprene1NO32OO.ttttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624006 Electronic state : 2-A Cartesian coordinates (Angs): C 1.506595 2.474124 -0.360044 C 1.403481 1.238779 -0.816447 C 1.169444 0.020494 0.028329 O 2.152568 -0.944823 -0.495444 O 2.096093 -2.095432 0.097118 C 1.389573 0.207299 1.512760 C -0.191467 -0.606301 -0.287459 O -1.161512 0.322973 0.203221 N -2.472355 -0.071747 -0.002416 O -3.265575 0.704427 0.424981 O -2.650465 -1.111962 -0.568444 H 1.647910 3.304161 -1.037669 H 1.446019 2.705246 0.694973 H 1.461067 1.040140 -1.881870 H 0.646982 0.894260 1.912887 H 2.384938 0.607836 1.694729 H 1.289467 -0.750052 2.019039 H -0.311525 -0.744745 -1.361274 H -0.293004 -1.562452 0.221811 Rotational constants (GHz): 1.6684500 0.7129000 0.5776700 Vibrational harmonic frequencies (cm-1): 50.2007 55.8467 76.1323 115.9122 148.1794 163.9571 238.6644 260.7281 270.5340 319.1018 333.6530 386.2820 428.6832 499.1957 573.2106 655.5407 694.4949 744.6294 806.4300 819.9268 883.2172 952.5923 981.0758 994.5674 1002.9461 1041.0910 1057.3345 1106.6647 1143.1132 1230.4369 1236.4516 1280.3683 1332.5415 1350.6760 1365.6840 1408.2904 1427.8344 1457.1871 1499.2990 1504.0694 1524.0091 1746.5497 1765.4484 3085.3519 3096.6692 3161.9318 3166.5837 3170.4168 3171.1272 3182.4354 3263.6289 Zero-point correction (Hartree): 0.141772 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------- TS.isoprene1NO32OO.ringclose5.ttt 2.957e+42 0.00 0.00 5.914e+42 53.6 TS.isoprene1NO32OO.ringclose5.tmt 2.077e+42 0.60 0.60 1.521e+42 13.8 TS.isoprene1NO32OO.ringclose5.ptt 2.908e+42 0.89 0.89 1.292e+42 11.7 TS.isoprene1NO32OO.ringclose5.tpt 3.264e+42 1.22 1.22 8.335e+41 7.56 TS.isoprene1NO32OO.ringclose5.ppt 1.831e+42 0.99 0.99 6.875e+41 6.23 TS.isoprene1NO32OO.ringclose5.pmt 2.930e+42 1.39 1.39 5.626e+41 5.1 TS.isoprene1NO32OO.ringclose5.mpt 1.255e+42 1.73 1.73 1.348e+41 1.22 TS.isoprene1NO32OO.ringclose5.mtt 3.571e+42 2.78 2.78 6.541e+40 0.593 TS.isoprene1NO32OO.ringclose5.mmt 8.347e+41 2.67 2.67 1.850e+40 0.168 Total 1.103e+43 100 TS.isoprene1NO32OO.ringclose5.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86620191 Electronic state : 2-A Cartesian coordinates (Angs): C 1.281222 1.932925 0.449301 C 1.117078 0.700449 1.028090 C 1.180135 -0.457839 0.062514 O 1.127110 0.167459 -1.219314 O 0.254147 1.242288 -1.089472 C 2.483510 -1.238270 0.135707 C 0.004655 -1.442486 0.221365 O -1.180189 -1.062979 -0.474940 N -1.964403 -0.106069 0.140548 O -2.862780 0.266979 -0.537724 O -1.679419 0.210667 1.263376 H 0.918050 2.816241 0.960109 H 2.014578 2.101022 -0.325740 H 0.688269 0.566308 2.009241 H 2.527821 -1.811443 1.062266 H 3.327757 -0.553175 0.105139 H 2.551085 -1.926299 -0.706831 H 0.262255 -2.375445 -0.276461 H -0.209542 -1.638719 1.271178 Rotational constants (GHz): 1.8627500 0.9548700 0.8445600 Vibrational harmonic frequencies (cm-1): i768.9271 66.6295 81.1488 118.5311 173.5106 219.6067 233.5104 266.3206 310.7853 358.0434 390.2278 439.4236 497.2252 578.7763 598.6645 678.4784 707.2967 739.6607 808.5352 818.8605 900.0834 927.0482 930.9860 948.1107 982.5088 994.4186 1011.3647 1040.9125 1108.3056 1150.8854 1224.2564 1243.8561 1258.7809 1335.6478 1383.0841 1401.8280 1415.5641 1431.7910 1479.9787 1489.0032 1500.3210 1542.0165 1769.0501 3066.5158 3099.2146 3140.9431 3154.9743 3160.4538 3163.8988 3232.5938 3252.4606 Zero-point correction (Hartree): 0.140850 TS.isoprene1NO32OO.ringclose5.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86729510 Electronic state : 2-A Cartesian coordinates (Angs): C -1.583055 1.879997 -0.377403 C -1.445475 0.663466 -0.995828 C -1.182493 -0.491970 -0.059166 O -0.912166 0.148060 1.192479 O -0.199249 1.302490 0.901145 C -2.360027 -1.424119 0.173797 C 0.019265 -1.306540 -0.540631 O 1.101134 -0.495874 -0.997405 N 2.017219 -0.103778 -0.016237 O 2.748446 0.749773 -0.399150 O 1.987182 -0.671420 1.032222 H -1.407799 2.789807 -0.937887 H -2.152636 1.987683 0.534184 H -1.193400 0.573339 -2.043094 H -2.653613 -1.906332 -0.757655 H -3.203113 -0.853611 0.556793 H -2.094979 -2.191639 0.901086 H 0.351831 -1.980654 0.244990 H -0.258908 -1.881372 -1.423696 Rotational constants (GHz): 1.8725700 0.9355700 0.8226400 Vibrational harmonic frequencies (cm-1): i791.3073 62.5628 77.0014 111.3863 141.5575 203.8953 227.4244 252.6727 323.9097 354.6312 380.0127 423.5744 494.5159 573.2541 595.6902 673.9167 684.6692 732.5674 797.4430 809.7663 887.6548 913.1686 931.9612 943.2528 983.5047 1001.1398 1015.7850 1041.8371 1097.3412 1164.4021 1231.2582 1242.2944 1257.5071 1334.3986 1376.7544 1405.2664 1414.4309 1430.4048 1471.2155 1488.0955 1499.6494 1542.2488 1784.5283 3070.7135 3100.1008 3145.5473 3161.5098 3164.5854 3164.8270 3214.6748 3251.7667 Zero-point correction (Hartree): 0.140454 TS.isoprene1NO32OO.ringclose5.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86533107 Electronic state : 2-A Cartesian coordinates (Angs): C -2.321166 -1.371707 0.723308 C -1.463385 -0.381604 1.125601 C -1.126156 0.623354 0.051217 O -1.562092 -0.012319 -1.157296 O -1.368992 -1.377199 -0.999270 C -1.890350 1.936360 0.144212 C 0.366478 0.932489 0.007838 O 1.086489 -0.303265 0.067314 N 2.458808 -0.148644 0.034048 O 3.049546 -1.178664 0.100132 O 2.887921 0.968766 -0.052391 H -2.362010 -2.304485 1.271182 H -3.166665 -1.158791 0.085101 H -0.823352 -0.484001 1.990293 H -1.640951 2.458840 1.066492 H -2.958060 1.730217 0.131564 H -1.645898 2.576839 -0.703295 H 0.601490 1.454545 -0.918083 H 0.648287 1.555443 0.857441 Rotational constants (GHz): 2.0292600 0.7182500 0.6189900 Vibrational harmonic frequencies (cm-1): i808.2165 49.2404 62.1446 91.8174 148.6274 171.7365 207.4160 254.1707 273.6770 318.6080 361.0441 405.3411 482.4319 575.8971 592.6241 668.0360 722.1994 752.0950 817.7180 822.2959 896.5542 930.0186 952.5440 960.0641 979.1300 998.8106 1011.9143 1042.3425 1100.0695 1160.2860 1234.4261 1236.4777 1260.8406 1313.4188 1369.6161 1404.8699 1418.9589 1434.1623 1485.7290 1497.7603 1504.3842 1545.0051 1760.1721 3071.0896 3084.0734 3143.8498 3150.4207 3163.5451 3164.8590 3217.8511 3252.1804 Zero-point correction (Hartree): 0.140159 TS.isoprene1NO32OO.ringclose5.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86777147 Electronic state : 2-A Cartesian coordinates (Angs): C -2.909320 -0.743865 0.032435 C -2.214111 0.243751 0.683745 C -0.907598 0.621128 0.028064 O -0.721252 -0.398913 -0.960569 O -1.179809 -1.576141 -0.388649 C -0.899577 1.954133 -0.695689 C 0.199392 0.512199 1.076717 O 1.463341 0.823019 0.492832 N 2.202658 -0.272760 0.032039 O 3.123006 0.061553 -0.642790 O 1.866213 -1.363301 0.376078 H -3.638035 -1.335794 0.572089 H -3.000540 -0.748151 -1.044041 H -2.385130 0.482406 1.725073 H -1.048567 2.765213 0.016623 H -1.702318 1.975762 -1.429577 H 0.053630 2.102085 -1.199712 H 0.062826 1.258455 1.858799 H 0.214829 -0.484467 1.509623 Rotational constants (GHz): 2.1579700 0.8082200 0.7002900 Vibrational harmonic frequencies (cm-1): i794.9965 46.1874 63.0397 74.2583 144.1827 193.6272 213.4363 269.3860 326.7038 368.3654 375.7461 421.6181 485.7795 569.6997 623.9300 680.6339 690.6851 726.4036 806.8689 813.8492 893.7648 917.8274 932.6377 948.4756 975.6345 991.3362 1016.1219 1036.9661 1087.9215 1176.1697 1203.9529 1246.6388 1277.6176 1329.5697 1372.5078 1401.8529 1416.1946 1424.0147 1478.9139 1487.8264 1500.0082 1540.9528 1779.4084 3075.7175 3103.5723 3152.3707 3164.2265 3164.9031 3173.5684 3204.2916 3251.2463 Zero-point correction (Hartree): 0.140382 TS.isoprene1NO32OO.ringclose5.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86868047 Electronic state : 2-A Cartesian coordinates (Angs): C 3.168902 0.450967 -0.241951 C 1.929907 0.930946 -0.586348 C 0.779886 0.283945 0.151503 O 1.400876 -0.820895 0.823178 O 2.346226 -1.322998 -0.055126 C 0.133083 1.143767 1.220585 C -0.198283 -0.249635 -0.896144 O -1.335064 -0.875232 -0.292085 N -2.447093 -0.067542 -0.113808 O -3.328827 -0.619812 0.461261 O -2.412373 1.050699 -0.546268 H 3.998012 0.561690 -0.929899 H 3.432672 0.264857 0.788982 H 1.749673 1.459158 -1.512790 H -0.339051 2.015391 0.771754 H 0.894880 1.468428 1.926084 H -0.619615 0.571743 1.763238 H -0.520980 0.531575 -1.578787 H 0.286383 -1.054083 -1.445474 Rotational constants (GHz): 2.7386800 0.6508600 0.6138300 Vibrational harmonic frequencies (cm-1): i802.4604 51.9372 67.8237 100.1601 133.0933 212.2634 265.7194 271.6278 310.0109 368.3903 380.9149 430.8402 488.5442 572.0177 628.8882 690.4388 693.3346 723.9294 801.5872 816.6690 898.4689 919.7735 930.0218 953.7888 969.5799 991.0094 1016.1376 1037.1119 1084.8610 1181.9528 1192.9008 1245.3430 1274.7370 1340.1195 1373.2237 1401.9505 1414.6564 1425.1399 1479.0064 1486.5197 1507.4993 1539.7845 1762.4347 3074.2069 3117.3660 3150.6831 3163.9973 3165.0325 3177.4849 3208.1746 3250.7110 Zero-point correction (Hartree): 0.140658 TS.isoprene1NO32OO.ringclose5.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86861877 Electronic state : 2-A Cartesian coordinates (Angs): C -3.169287 -0.576644 0.298554 C -2.089493 -0.138244 1.022820 C -0.983258 0.469304 0.188766 O -1.358545 0.132435 -1.151959 O -1.903291 -1.139784 -1.093668 C -0.876611 1.981772 0.260373 C 0.310508 -0.246236 0.561804 O 1.351835 0.371111 -0.202063 N 2.597376 -0.195003 -0.016985 O 3.447476 0.316455 -0.673376 O 2.681195 -1.102857 0.761931 H -3.830005 -1.324546 0.718992 H -3.572311 0.005147 -0.517633 H -1.882158 -0.489554 2.024505 H -0.547101 2.285748 1.253576 H -1.849730 2.423857 0.058278 H -0.157670 2.342181 -0.472164 H 0.522341 -0.134823 1.625458 H 0.234486 -1.301575 0.307051 Rotational constants (GHz): 2.4599500 0.6079600 0.5837800 Vibrational harmonic frequencies (cm-1): i800.7916 53.2796 57.1163 109.2952 146.8846 178.1882 218.3808 251.8614 282.9055 336.5408 365.6385 395.6048 486.0613 574.4434 638.5024 645.2097 727.4109 753.9598 820.4923 830.1112 901.7652 935.7109 951.3667 966.5218 976.8823 992.4095 1016.3673 1038.7616 1097.2166 1180.3335 1197.8567 1247.6908 1275.6861 1312.2093 1367.4765 1402.4640 1417.6524 1429.7975 1486.5336 1496.4328 1510.8403 1541.5518 1761.0388 3077.4100 3090.1314 3154.0581 3156.4932 3164.2894 3167.3369 3208.1853 3250.9916 Zero-point correction (Hartree): 0.140438 TS.isoprene1NO32OO.ringclose5.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86933559 Electronic state : 2-A Cartesian coordinates (Angs): C -2.739978 -1.016248 0.657780 C -1.369613 -0.969013 0.674688 C -0.783667 0.331299 0.179121 O -1.899991 1.000307 -0.418430 O -2.666384 0.010768 -1.024137 C -0.231246 1.237775 1.261138 C 0.214264 0.050482 -0.948885 O 1.280201 -0.800419 -0.505473 N 2.437879 -0.163321 -0.076181 O 3.241836 -0.924149 0.359166 O 2.505797 1.025968 -0.191471 H -3.246210 -1.973386 0.643474 H -3.335254 -0.170180 0.969066 H -0.750333 -1.854352 0.711106 H 0.605514 0.757998 1.768077 H -1.010411 1.438950 1.993910 H 0.115474 2.176235 0.831237 H -0.279653 -0.517893 -1.733317 H 0.605495 0.980304 -1.350583 Rotational constants (GHz): 2.5493500 0.6510400 0.6228200 Vibrational harmonic frequencies (cm-1): i761.5731 50.8101 66.2588 96.8790 135.9032 203.8577 262.4659 270.5926 288.5505 361.7321 434.3249 439.1966 457.4513 547.9572 628.7649 684.1208 696.6960 741.7040 784.9183 815.5543 900.1130 920.9542 934.8506 968.8891 982.5510 984.7693 1014.8061 1039.5262 1079.6639 1173.4591 1223.6714 1246.4587 1252.7136 1335.5091 1367.3413 1407.3837 1411.4529 1424.3936 1484.1013 1490.7920 1502.7476 1543.0276 1766.1574 3073.5672 3123.6048 3150.8702 3158.8107 3165.6807 3187.0283 3217.2693 3252.7767 Zero-point correction (Hartree): 0.140683 TS.isoprene1NO32OO.ringclose5.tpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86810259 Electronic state : 2-A Cartesian coordinates (Angs): C -1.999160 -1.334355 1.028953 C -0.870961 -0.554731 1.003648 C -0.936859 0.607399 0.043843 O -2.114246 0.345139 -0.725530 O -2.153476 -1.031401 -0.914411 C -1.100948 1.970037 0.686762 C 0.243250 0.570922 -0.932881 O 1.479363 0.824210 -0.250486 N 2.306403 -0.269785 -0.025307 O 3.306708 0.027681 0.545173 O 1.942869 -1.345066 -0.405314 H -1.938481 -2.355068 1.385465 H -2.986323 -0.896046 1.012041 H 0.080888 -0.904805 1.376109 H -0.198088 2.232236 1.236223 H -1.946262 1.958283 1.371693 H -1.275965 2.723193 -0.081587 H 0.274829 -0.378752 -1.456419 H 0.142895 1.389317 -1.643788 Rotational constants (GHz): 2.0265900 0.7481800 0.6677800 Vibrational harmonic frequencies (cm-1): i765.5418 43.5557 67.4365 75.5392 137.8730 197.0571 227.7970 259.9370 294.4662 362.1841 401.3914 450.1156 454.7052 548.4056 632.6665 682.3720 692.2669 732.8780 786.7315 813.6337 902.5003 920.4995 934.6232 971.3528 979.0350 986.4212 1015.4158 1041.7793 1077.5383 1178.9171 1219.0141 1249.2806 1256.4725 1331.3914 1366.7699 1403.9519 1413.4386 1424.5244 1486.7801 1490.4673 1502.8841 1543.0561 1765.2823 3070.7324 3112.3767 3148.2731 3160.4575 3165.0829 3193.7759 3222.0049 3252.5107 Zero-point correction (Hartree): 0.140444 TS.isoprene1NO32OO.ringclose5.ttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00610420 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89260870 T1 diagnostic: 0.027357 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85173280 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86252187 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87278303 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87906592 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64928063 E(UHF/Aug-CC-pVTZ) (Hartree): -622.62555795 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87004287 Electronic state : 2-A Cartesian coordinates (Angs): C -2.639437 -0.473751 1.283066 C -1.379455 0.058449 1.185563 C -0.987936 0.481100 -0.210320 O -2.005427 -0.094029 -1.036081 O -2.321305 -1.322433 -0.467967 C -0.985252 1.976081 -0.460257 C 0.332100 -0.179229 -0.610659 O 1.317433 0.325303 0.301764 N 2.589617 -0.183020 0.104355 O 3.386107 0.234849 0.883774 O 2.737984 -0.955392 -0.797856 H -2.889370 -1.115591 2.118614 H -3.474840 -0.043920 0.749798 H -0.613905 -0.099994 1.931654 H -0.198137 2.449644 0.123994 H -1.946295 2.398940 -0.175027 H -0.809234 2.174985 -1.517359 H 0.254101 -1.260871 -0.523828 H 0.591908 0.095670 -1.631763 Rotational constants (GHz): 2.2867100 0.6062800 0.5933300 Vibrational harmonic frequencies (cm-1): i765.2648 54.3128 58.2826 119.9735 142.2267 165.0881 216.6597 246.1677 270.1829 348.2304 363.3667 433.0079 458.8110 553.0516 641.6023 647.7322 734.4549 762.0319 803.7805 820.6965 910.1643 936.4094 951.3404 976.5335 984.8482 992.7314 1015.0584 1040.9537 1093.1186 1180.7202 1215.5797 1237.5401 1247.2340 1315.5106 1362.8332 1405.4306 1415.6540 1427.3063 1490.0598 1494.8654 1519.5439 1544.0559 1764.5611 3072.6868 3098.3824 3150.4293 3162.3945 3164.5520 3164.7306 3219.9597 3252.0662 Zero-point correction (Hartree): 0.140442 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------- TS.isoprene1NO32OO.HO2elimCH2NO3.ulmpt 7.190e+42 0.00 0.00 1.438e+43 39.2 TS.isoprene1NO32OO.HO2elimCH2NO3.dlpmt 8.010e+42 0.16 0.16 1.221e+43 33.3 TS.isoprene1NO32OO.HO2elimCH2NO3.uhmpt 7.955e+42 0.78 0.78 4.284e+42 11.7 TS.isoprene1NO32OO.HO2elimCH2NO3.ulmmt 9.678e+42 1.25 1.25 2.335e+42 6.36 TS.isoprene1NO32OO.HO2elimCH2NO3.dlppt 8.794e+42 1.50 1.50 1.396e+42 3.8 TS.isoprene1NO32OO.HO2elimCH2NO3.dppmt 8.803e+42 1.87 1.87 7.505e+41 2.04 TS.isoprene1NO32OO.HO2elimCH2NO3.upmpt 1.152e+43 2.07 2.07 6.949e+41 1.89 TS.isoprene1NO32OO.HO2elimCH2NO3.upmmt 1.034e+43 2.29 2.29 4.349e+41 1.18 TS.isoprene1NO32OO.HO2elimCH2NO3.upmtt 3.162e+43 3.38 3.38 2.096e+41 0.571 TS.isoprene1NO32OO.HO2elimCH2NO3.dpppt 9.888e+42 3.96 3.96 2.484e+40 0.0677 TS.isoprene1NO32OO.HO2elimCH2NO3.dhppt 5.255e+42 5.62 5.62 7.913e+38 0.00215 Total 3.672e+43 100 TS.isoprene1NO32OO.HO2elimCH2NO3.dhppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85783707 Electronic state : 2-A Cartesian coordinates (Angs): O 1.184101 -2.040736 -0.322512 O 1.652222 -1.059141 -0.949128 C 1.116600 0.530042 0.294013 C 0.241623 -0.183646 1.119552 H 0.545259 -1.402421 0.534471 H 0.535555 -0.379043 2.144156 O -1.144214 0.114011 1.118433 N -1.901939 -0.379627 0.056641 O -3.022458 0.021163 0.079020 O -1.367080 -1.105016 -0.724850 C 2.536868 0.672171 0.755964 H 3.215455 0.752061 -0.090831 H 2.838982 -0.173672 1.372093 H 2.618642 1.584263 1.351011 C 0.692149 1.434248 -0.785840 C -0.358803 2.244237 -0.749242 H 1.360897 1.456498 -1.639831 H -1.038041 2.278744 0.091145 H -0.554366 2.916401 -1.573077 Rotational constants (GHz): 1.5947700 0.9394600 0.7603800 Vibrational harmonic frequencies (cm-1): i1191.3305 58.0156 64.4941 88.3346 122.5067 182.7846 207.4670 234.4471 249.8915 290.7439 301.5108 334.8383 366.7350 414.0599 556.0393 596.2235 625.8323 686.8310 715.0224 748.2348 805.1899 822.4089 891.8551 977.0656 1011.9624 1017.4735 1046.4505 1052.0216 1084.1690 1131.0337 1219.7578 1280.0566 1335.0063 1353.5664 1400.2321 1411.4815 1422.1178 1465.5770 1473.8473 1490.1036 1561.3942 1702.3797 1719.6005 1773.1283 3060.0289 3130.1568 3155.8760 3169.7770 3180.4375 3182.5677 3265.8947 Zero-point correction (Hartree): 0.135407 TS.isoprene1NO32OO.HO2elimCH2NO3.dlpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86647663 Electronic state : 2-A Cartesian coordinates (Angs): O 1.888752 -2.031593 -0.433393 O 2.325127 -0.863154 -0.590074 C 0.807886 0.297083 0.348451 C -0.034782 -0.789003 0.620211 H 0.826353 -1.738398 0.149543 H -0.200157 -1.072913 1.653679 O -1.152236 -0.999440 -0.209801 N -2.232744 -0.128569 0.052076 O -3.151288 -0.309129 -0.678677 O -2.104376 0.653468 0.945238 C 1.703739 0.774008 1.444189 H 2.644498 1.150919 1.049382 H 1.914993 -0.030581 2.146097 H 1.201144 1.578335 1.986365 C 0.564172 1.144724 -0.816706 C 1.026781 2.384380 -0.935227 H -0.042623 0.716199 -1.604819 H 1.630506 2.849748 -0.167619 H 0.799894 2.978306 -1.809002 Rotational constants (GHz): 1.5501000 0.7917000 0.6588400 Vibrational harmonic frequencies (cm-1): i1149.4660 64.1887 68.2398 80.6460 108.7530 139.5311 207.6531 222.6911 245.8944 261.1967 305.3289 337.0174 396.4345 459.0563 494.5194 617.7028 632.3887 674.4186 706.8850 797.5220 810.3942 815.6776 889.5726 955.8578 997.4449 1004.1262 1036.4894 1048.5886 1078.2836 1139.2755 1272.1769 1294.6308 1331.9231 1365.2651 1396.1453 1404.6958 1420.0042 1458.0523 1475.5434 1494.5690 1551.5298 1681.4036 1716.3492 1779.1064 3062.0791 3134.1716 3161.3295 3172.0228 3179.0269 3196.8862 3265.9289 Zero-point correction (Hartree): 0.135343 TS.isoprene1NO32OO.HO2elimCH2NO3.dlppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86449216 Electronic state : 2-A Cartesian coordinates (Angs): O -0.169438 2.004019 -0.864906 O -1.277554 1.434850 -1.013014 C -1.168027 -0.104066 0.439479 C 0.167790 0.134711 0.789104 H 0.293983 1.243368 0.043076 H 0.392417 0.476483 1.794040 O 1.085319 -0.831633 0.310032 N 2.362700 -0.336501 0.046465 O 3.093693 -1.164459 -0.392582 O 2.573930 0.813200 0.299882 C -2.218340 0.503118 1.315273 H -3.086404 0.800636 0.731324 H -1.829208 1.379059 1.831245 H -2.534886 -0.225320 2.064751 C -1.527586 -1.172032 -0.491740 C -2.747809 -1.691105 -0.577724 H -0.732693 -1.550232 -1.120223 H -3.565801 -1.350041 0.042603 H -2.960067 -2.490028 -1.273710 Rotational constants (GHz): 1.7048700 0.7189400 0.6093000 Vibrational harmonic frequencies (cm-1): i1208.4452 51.6328 69.6716 91.8034 114.2767 138.5846 210.5122 227.5708 241.8152 259.2164 290.4803 342.6779 382.8926 445.9797 499.9894 611.9881 653.7493 667.1251 715.7910 768.9876 813.9963 843.1919 929.1709 963.7039 994.2183 1010.9356 1043.2990 1049.0511 1078.1089 1129.1737 1271.8291 1323.4933 1338.3374 1355.9248 1398.9679 1409.3837 1423.5246 1458.4577 1476.0065 1495.3992 1563.0352 1652.1701 1715.6525 1772.2605 3063.5357 3134.3038 3160.3737 3166.8124 3178.6523 3211.7294 3265.2640 Zero-point correction (Hartree): 0.135493 TS.isoprene1NO32OO.HO2elimCH2NO3.dppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86335016 Electronic state : 2-A Cartesian coordinates (Angs): O -2.169005 -1.586709 -0.618149 O -2.452407 -0.681840 0.209695 C -0.836986 0.660245 -0.041768 C -0.151229 -0.123357 -0.977739 H -1.115727 -1.106012 -1.042707 H -0.078611 0.246408 -1.994894 O 0.970652 -0.860455 -0.563684 N 2.111847 -0.070585 -0.298989 O 3.014721 -0.707755 0.135804 O 2.042472 1.096494 -0.540262 C -1.695759 1.768494 -0.562716 H -2.538802 1.950902 0.100764 H -2.068894 1.546855 -1.560722 H -1.091060 2.677613 -0.613490 C -0.443012 0.745067 1.370812 C -0.021529 -0.261402 2.127774 H -0.541164 1.734811 1.804206 H 0.051731 -1.272469 1.750740 H 0.239220 -0.096179 3.163610 Rotational constants (GHz): 1.7377800 0.7720200 0.7466700 Vibrational harmonic frequencies (cm-1): i1115.9843 61.3633 75.7998 82.1101 97.3172 129.1601 196.5404 217.7154 234.6910 250.5855 302.8294 343.9027 367.8004 456.6413 502.0486 590.5532 635.6755 658.5365 700.8678 796.1224 805.1711 826.3741 886.9628 956.5278 1007.0706 1017.4534 1024.6903 1033.2727 1103.5865 1142.6380 1233.9028 1280.3598 1335.2618 1356.4787 1392.3398 1407.0325 1415.8599 1461.2803 1477.2834 1491.7976 1553.0885 1691.7489 1715.1368 1779.7865 3056.9777 3130.0108 3159.6812 3167.7985 3171.1222 3181.5437 3268.6270 Zero-point correction (Hartree): 0.134938 TS.isoprene1NO32OO.HO2elimCH2NO3.dpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86051016 Electronic state : 2-A Cartesian coordinates (Angs): O 0.506973 1.934426 0.982212 O 1.548231 1.243896 1.108449 C 1.306412 -0.162516 -0.436230 C 0.001533 0.204210 -0.783655 H -0.011460 1.278483 0.020857 H -0.171613 0.624513 -1.768930 O -1.032176 -0.663345 -0.362248 N -2.247582 -0.026911 -0.098597 O -3.088238 -0.783013 0.267868 O -2.306829 1.153024 -0.281153 C 2.402191 0.436204 -1.269418 H 3.303650 0.568916 -0.674758 H 2.106037 1.399717 -1.681472 H 2.632591 -0.240170 -2.095085 C 1.696858 -1.295085 0.411980 C 1.034996 -2.434610 0.573865 H 2.659529 -1.166255 0.895194 H 0.083080 -2.628400 0.104187 H 1.455634 -3.217548 1.189904 Rotational constants (GHz): 1.5419900 0.8108600 0.6507300 Vibrational harmonic frequencies (cm-1): i1187.0347 54.3468 63.1876 83.9445 114.7240 144.0290 204.7041 219.7929 232.7302 251.2827 287.1642 359.2437 378.4411 405.8966 548.4330 577.7415 660.5325 674.4604 715.9821 752.8277 813.0005 855.6013 923.3594 961.3962 1013.0815 1033.3606 1047.5055 1054.7278 1091.9479 1130.5183 1222.1280 1312.4302 1345.9195 1353.5293 1398.0101 1410.7837 1420.7341 1468.8926 1477.3423 1491.0872 1587.4450 1653.6326 1719.6107 1773.9850 3061.7092 3131.3329 3157.7318 3162.8310 3171.5990 3188.7250 3280.9403 Zero-point correction (Hartree): 0.135424 TS.isoprene1NO32OO.HO2elimCH2NO3.uhmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86541155 Electronic state : 2-A Cartesian coordinates (Angs): O 1.826055 -1.951797 -0.745469 O 2.218970 -1.299291 0.256033 C 0.786194 0.241267 0.353252 C 0.027106 -0.182412 -0.739724 H 0.844064 -1.245566 -1.027894 H 0.034925 0.396051 -1.655868 O -1.194835 -0.837406 -0.490231 N -2.239604 0.026677 -0.104801 O -3.253774 -0.549905 0.115333 O -1.995950 1.196232 -0.049802 C 0.377006 -0.087313 1.753096 H 1.244250 -0.092768 2.410110 H -0.123304 -1.051451 1.807142 H -0.311508 0.686724 2.101932 C 1.778885 1.310870 0.177919 C 1.607341 2.353013 -0.625284 H 2.664105 1.236711 0.799483 H 0.707893 2.476152 -1.214089 H 2.353875 3.132182 -0.689683 Rotational constants (GHz): 1.5809300 0.7944600 0.6416500 Vibrational harmonic frequencies (cm-1): i1114.3036 64.5688 70.3959 84.7044 103.2058 148.2121 202.9783 213.5334 226.4880 274.0101 307.3598 312.0223 391.0464 477.2120 544.4557 593.8569 640.0947 673.3833 714.4183 774.5937 813.1161 830.7993 892.4398 961.9787 1003.1532 1007.8497 1040.1728 1041.7060 1066.2966 1146.9316 1245.5912 1287.3508 1316.7788 1348.6928 1394.4326 1407.2451 1415.4797 1460.2159 1471.6334 1490.7369 1566.7224 1692.9192 1716.0694 1774.8570 3059.3547 3132.7736 3167.4151 3172.1450 3182.7118 3185.7842 3262.2873 Zero-point correction (Hartree): 0.135260 TS.isoprene1NO32OO.HO2elimCH2NO3.ulmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86477089 Electronic state : 2-A Cartesian coordinates (Angs): O -0.195656 2.083157 0.404116 O -1.219158 1.521822 0.863886 C -1.114791 -0.380182 -0.034009 C 0.128508 -0.179334 -0.650131 H 0.226458 1.116592 -0.302219 H 0.186339 -0.172115 -1.733269 O 1.197169 -0.876053 -0.038537 N 2.439612 -0.250702 -0.155934 O 3.307520 -0.848860 0.392986 O 2.489849 0.765191 -0.785024 C -1.242282 -1.118757 1.257043 H -2.109732 -0.769671 1.812234 H -0.352621 -0.991771 1.866543 H -1.362596 -2.185100 1.051734 C -2.292670 -0.178694 -0.880456 C -3.502015 -0.655663 -0.610367 H -2.130432 0.391790 -1.788738 H -3.705157 -1.236320 0.279215 H -4.327845 -0.484766 -1.285866 Rotational constants (GHz): 1.9934300 0.6543300 0.5846000 Vibrational harmonic frequencies (cm-1): i1200.9909 52.2601 63.5229 96.9605 118.2824 135.2142 203.7852 204.9880 228.5495 265.6827 300.1618 329.8660 389.9458 443.8581 512.3698 605.1260 659.9415 673.9835 710.2315 748.6234 813.5398 856.2261 927.5075 968.8412 989.1959 1005.2153 1033.3590 1049.0115 1087.6750 1119.0278 1264.4937 1316.8175 1336.4465 1360.2761 1391.9037 1415.2129 1430.1294 1454.5991 1470.6836 1496.5171 1561.7383 1656.3265 1720.1604 1773.0984 3067.0547 3142.1978 3168.4338 3173.4643 3180.4669 3183.7965 3266.7330 Zero-point correction (Hartree): 0.135377 TS.isoprene1NO32OO.HO2elimCH2NO3.ulmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00168636 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88156836 T1 diagnostic: 0.027270 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86465607 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85573129 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87771610 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86616622 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.60508332 E(UHF/Aug-CC-pVTZ) (Hartree): -622.59012948 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86671681 Electronic state : 2-A Cartesian coordinates (Angs): O -1.464903 2.307130 -0.208075 O -1.984596 1.400068 0.489491 C -0.767355 -0.267903 0.025887 C 0.135641 0.446746 -0.775000 H -0.549369 1.625928 -0.713179 H 0.192782 0.215932 -1.833007 O 1.365667 0.841894 -0.217117 N 2.306240 -0.202100 -0.088424 O 3.331347 0.162875 0.386522 O 1.976054 -1.289000 -0.458834 C -0.459041 -0.587202 1.450246 H -1.370114 -0.622948 2.043120 H 0.210143 0.154493 1.879299 H 0.027471 -1.564466 1.496117 C -1.829332 -0.992379 -0.672526 C -2.539101 -1.978883 -0.137772 H -2.010300 -0.694110 -1.699513 H -2.383113 -2.312622 0.879193 H -3.294600 -2.493514 -0.713964 Rotational constants (GHz): 1.6523900 0.7664500 0.6083900 Vibrational harmonic frequencies (cm-1): i1158.9153 67.5441 69.7010 83.5639 121.0218 134.9751 207.0417 212.4115 241.6235 277.8029 299.3633 337.9591 396.4650 450.2341 508.4361 611.3349 639.0791 668.6131 715.7392 772.5451 812.2906 836.4139 890.2405 959.0891 992.1655 993.1795 1032.6263 1046.3960 1083.7292 1128.8755 1269.0537 1286.5331 1335.1438 1361.8270 1392.2838 1407.1090 1429.0957 1454.8827 1472.1660 1500.0076 1548.9780 1683.0786 1719.7429 1778.1018 3066.2782 3140.3628 3169.4328 3171.6581 3175.0764 3183.9308 3266.3854 Zero-point correction (Hartree): 0.135327 TS.isoprene1NO32OO.HO2elimCH2NO3.upmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86303784 Electronic state : 2-A Cartesian coordinates (Angs): O -0.357221 2.088410 -0.453376 O -1.320477 1.795455 0.296862 C -1.155960 -0.293284 0.400693 C -0.004863 -0.408283 -0.382207 H 0.065274 0.908604 -0.653481 H -0.060304 -0.857563 -1.367122 O 1.149960 -0.784405 0.345195 N 2.344787 -0.259752 -0.150349 O 3.288583 -0.575020 0.499866 O 2.287498 0.405741 -1.142364 C -1.087810 -0.310882 1.894973 H -1.964550 0.176216 2.316640 H -0.188689 0.179816 2.257955 H -1.069437 -1.348332 2.236551 C -2.473323 -0.516288 -0.213223 C -2.717237 -1.352888 -1.213975 H -3.287995 0.039003 0.238017 H -1.940109 -1.957087 -1.662481 H -3.719288 -1.474100 -1.600664 Rotational constants (GHz): 1.6923000 0.6923900 0.6406400 Vibrational harmonic frequencies (cm-1): i1180.6149 51.0087 66.2127 87.5100 115.6647 146.4687 201.1396 204.8692 226.9978 245.5732 291.1711 347.2492 391.9301 463.4504 531.7704 583.5343 658.2652 674.1649 715.7816 745.9819 814.4087 853.3658 925.6980 962.7321 994.7551 1025.0462 1042.4019 1043.0895 1065.8322 1141.0227 1245.5589 1300.3350 1329.1125 1346.6296 1394.4447 1415.1686 1420.2298 1460.6905 1470.5306 1486.5580 1580.5696 1656.2030 1717.6124 1772.5609 3064.7388 3135.8872 3172.0362 3173.4120 3178.9955 3184.4405 3263.4846 Zero-point correction (Hartree): 0.135292 TS.isoprene1NO32OO.HO2elimCH2NO3.upmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86301652 Electronic state : 2-A Cartesian coordinates (Angs): O -1.683786 1.953310 -0.406369 O -1.951618 1.280872 0.621548 C -0.705200 -0.405323 0.373827 C 0.006630 0.115067 -0.714733 H -0.805423 1.207838 -0.873678 H -0.014798 -0.412435 -1.659521 O 1.227277 0.770365 -0.457599 N 2.310401 -0.098260 -0.214307 O 3.323870 0.482700 -0.001033 O 2.093507 -1.273017 -0.250698 C -0.169827 -0.352913 1.766590 H -0.985930 -0.329001 2.486097 H 0.466846 0.514743 1.919752 H 0.420526 -1.255876 1.943752 C -1.783267 -1.368976 0.104643 C -2.600134 -1.322383 -0.940207 H -1.900616 -2.150053 0.847980 H -2.548259 -0.524944 -1.671558 H -3.368373 -2.069128 -1.080189 Rotational constants (GHz): 1.8195100 0.7294400 0.6420300 Vibrational harmonic frequencies (cm-1): i1153.6598 58.6636 70.2537 79.5011 94.8623 130.9759 197.5678 210.9806 218.5340 256.7834 294.4853 322.9815 395.3086 440.8217 529.3012 586.1172 645.8209 674.2351 702.7829 779.0771 812.5678 840.4438 891.9803 962.0122 993.1642 1011.2121 1024.8298 1032.7960 1078.2417 1147.6205 1247.3601 1282.5285 1324.1686 1349.5365 1391.9769 1405.9882 1415.3407 1462.3963 1471.9094 1497.6676 1554.3577 1683.9477 1717.0318 1776.0774 3059.5320 3133.1915 3168.1107 3169.5826 3177.3332 3196.3391 3259.6680 Zero-point correction (Hartree): 0.134931 TS.isoprene1NO32OO.HO2elimCH2NO3.upmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86091760 Electronic state : 2-A Cartesian coordinates (Angs): O 0.481589 -1.449120 1.336513 O 1.318409 -0.545210 1.576475 C 1.127821 0.666537 -0.147977 C -0.018350 0.029766 -0.635736 H 0.039411 -0.993946 0.241511 H 0.000917 -0.429872 -1.615575 O -1.218070 0.737158 -0.374383 N -2.347909 -0.068682 -0.243140 O -3.329966 0.553662 0.004382 O -2.210021 -1.245861 -0.406166 C 1.062087 1.939117 0.632016 H 1.937980 2.033723 1.270822 H 0.162543 1.992408 1.237467 H 1.051037 2.780403 -0.066247 C 2.428181 0.306247 -0.735751 C 2.731355 -0.878224 -1.252901 H 3.183779 1.082972 -0.694469 H 2.023902 -1.698561 -1.265200 H 3.713698 -1.072045 -1.658807 Rotational constants (GHz): 1.8063500 0.6945500 0.6554300 Vibrational harmonic frequencies (cm-1): i1210.5946 29.7032 55.0611 68.3215 104.6289 128.1596 184.3284 192.9490 229.7868 249.3572 287.0530 322.6801 396.1466 434.5619 522.0124 577.9302 662.5439 666.0045 702.7701 750.3553 813.3076 859.4242 931.9035 971.4127 994.4573 1026.2325 1028.9096 1040.5450 1072.7415 1143.9042 1249.3784 1303.7382 1328.0578 1351.6148 1391.7889 1414.0155 1421.8551 1460.9611 1473.5980 1493.2913 1575.1399 1650.5473 1714.9532 1771.1431 3059.2132 3133.5879 3168.1250 3178.5221 3182.2353 3193.5104 3258.9560 Zero-point correction (Hartree): 0.134916 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.isoprene1NO32OO.HO2elimCH3.ulpmp 1.689e+43 0.00 0.00 3.378e+43 69.3 TS.isoprene1NO32OO.HO2elimCH3.ucpmp 1.496e+43 0.72 0.72 8.941e+42 18.4 TS.isoprene1NO32OO.HO2elimCH3.dmmmt 9.873e+42 0.71 0.71 5.994e+42 12.3 Total 4.871e+43 100 TS.isoprene1NO32OO.HO2elimCH3.dmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86343661 Electronic state : 2-A Cartesian coordinates (Angs): O 2.744211 -1.314680 -0.547862 O 1.561017 -1.172940 -0.944584 C 0.866289 0.285725 0.455111 C 2.055410 0.423688 1.163050 H 2.708914 -0.473435 0.415479 H 2.644520 1.319632 1.012846 H 2.112184 -0.012054 2.155102 C 0.452896 1.211693 -0.606248 C 0.841717 2.477541 -0.686724 H -0.212081 0.805228 -1.359795 H 1.483876 2.928156 0.058104 H 0.507318 3.108314 -1.497997 C -0.160286 -0.659187 1.025886 O -1.157862 -1.055933 0.084233 H 0.311013 -1.596242 1.315254 H -0.634805 -0.210972 1.897217 N -2.255654 -0.206780 -0.004071 O -3.029671 -0.544613 -0.840267 O -2.301134 0.730925 0.739208 Rotational constants (GHz): 1.6842400 0.7523000 0.6470700 Vibrational harmonic frequencies (cm-1): i1112.2747 42.1771 64.2282 79.1211 91.7771 133.3648 196.7222 230.9263 250.2218 341.2494 379.7112 413.8939 422.8831 539.2076 585.4978 620.6378 672.7427 679.2651 710.9969 732.6739 806.3086 817.6730 921.3930 970.4916 995.9979 1011.8844 1031.2683 1057.1326 1084.3104 1100.2451 1270.4615 1306.0926 1315.9441 1350.0255 1361.7165 1398.5419 1411.1651 1440.6765 1470.4949 1475.3110 1580.4517 1633.1326 1718.4082 1768.6861 3103.4843 3137.9711 3154.6533 3175.8124 3186.6299 3226.6708 3264.3076 Zero-point correction (Hartree): 0.136086 TS.isoprene1NO32OO.HO2elimCH3.ucpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86323988 Electronic state : 2-A Cartesian coordinates (Angs): O -0.184361 2.124748 -0.230019 O -0.281367 1.141806 -1.003756 C -1.147805 -0.298765 0.301101 C -1.227395 0.515358 1.424629 H -0.680336 1.569341 0.818562 H -2.199879 0.903034 1.702145 H -0.529654 0.342921 2.234406 C -2.290492 -0.569103 -0.582338 C -3.559887 -0.545444 -0.196334 H -2.043155 -0.822445 -1.607882 H -3.840241 -0.329300 0.826042 H -4.357366 -0.755373 -0.895068 C 0.008911 -1.242435 0.112879 O 1.176069 -0.758142 0.776680 H -0.222327 -2.200092 0.583975 H 0.215699 -1.409867 -0.940366 N 2.215723 -0.307673 -0.045280 O 3.052226 0.267830 0.571112 O 2.168333 -0.564013 -1.209577 Rotational constants (GHz): 2.0138500 0.7144000 0.6642500 Vibrational harmonic frequencies (cm-1): i1118.2903 38.4257 50.4328 80.9663 84.9179 117.6516 193.3572 215.1988 268.9152 312.7577 372.4510 402.5231 437.2406 522.6496 598.3784 615.4845 662.3149 685.5004 697.9424 729.0128 807.5016 872.9535 915.7455 971.1402 998.5594 1016.0408 1036.0117 1040.7068 1086.1116 1090.6735 1238.4199 1294.6911 1304.4143 1338.1365 1376.3460 1412.2064 1428.0741 1432.3582 1465.3452 1482.9633 1588.4462 1630.4005 1717.1871 1779.9900 3080.0731 3149.8780 3163.5841 3169.8290 3178.8742 3238.7560 3263.3040 Zero-point correction (Hartree): 0.135904 TS.isoprene1NO32OO.HO2elimCH3.ulpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99817646 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87821145 T1 diagnostic: 0.032162 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85146487 E(MP3/Aug-CC-pVTZ) (Hartree): -624.84708848 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87703702 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86830779 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.61567786 E(UHF/Aug-CC-pVTZ) (Hartree): -622.58746536 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86434665 Electronic state : 2-A Cartesian coordinates (Angs): O -0.147086 2.093310 -0.841678 O -0.420664 0.935511 -1.234404 C -1.189559 0.065358 0.555807 C -1.030992 1.199598 1.351800 H -0.528869 1.958162 0.383479 H -1.930394 1.731836 1.637631 H -0.220851 1.216294 2.069638 C -2.503467 -0.265809 0.005455 C -2.852951 -1.448083 -0.491645 H -3.230461 0.537842 0.036690 H -2.170631 -2.286350 -0.540643 H -3.852934 -1.616426 -0.864809 C -0.152696 -1.022370 0.543391 O 1.115315 -0.505737 0.947879 H -0.410494 -1.788702 1.277443 H -0.070309 -1.482495 -0.436478 N 2.103074 -0.437392 -0.041286 O 3.052970 0.176655 0.321953 O 1.908392 -0.997313 -1.076601 Rotational constants (GHz): 1.6993900 0.7889500 0.7072200 Vibrational harmonic frequencies (cm-1): i1142.4896 35.9159 45.1938 87.5275 95.6269 118.6032 175.0967 197.0574 259.4087 306.4035 392.3945 414.0929 468.7747 482.5702 565.6979 615.1812 674.3371 679.8243 699.6955 732.5978 806.9746 865.3963 915.7831 974.4965 981.7529 1021.1452 1037.6564 1039.6549 1059.8888 1108.3389 1278.3764 1299.5755 1317.8662 1328.9816 1386.9509 1412.6716 1421.5684 1439.3315 1469.5445 1487.2318 1569.0308 1622.4885 1715.4428 1779.1114 3079.1019 3147.0966 3168.3484 3177.0363 3184.7844 3236.4912 3262.4020 Zero-point correction (Hartree): 0.135871 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------------- TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlmtt 7.610e+42 0.00 0.00 1.522e+43 33.1 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcmtt 8.056e+42 0.38 0.38 8.519e+42 18.5 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhmtt 1.048e+43 0.91 0.91 4.529e+42 9.85 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucptt 5.735e+42 0.80 0.80 2.982e+42 6.49 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucmtt 6.548e+42 0.96 0.96 2.574e+42 5.6 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ulptt 7.442e+42 1.10 1.10 2.334e+42 5.08 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ulmtt 7.044e+42 1.19 1.19 1.884e+42 4.1 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlpmt 9.656e+42 1.39 1.39 1.858e+42 4.04 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlptt 6.119e+42 1.23 1.23 1.536e+42 3.34 TS.isoprene1NO32OO.1-4HshiftCH2NO3.utmpt 8.262e+42 1.46 1.46 1.407e+42 3.06 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcptt 9.502e+42 1.69 1.69 1.097e+42 2.39 TS.isoprene1NO32OO.1-4HshiftCH2NO3.utppt 2.020e+42 1.00 1.00 7.482e+41 1.63 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlmmt 2.677e+42 1.80 1.80 2.572e+41 0.559 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhptt 1.114e+43 2.71 2.71 2.306e+41 0.502 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcmmt 3.868e+42 2.11 2.11 2.187e+41 0.476 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucppt 4.030e+42 2.18 2.18 2.030e+41 0.442 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcppt 1.498e+42 1.81 1.81 1.420e+41 0.309 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhmmt 3.557e+42 2.61 2.61 8.619e+40 0.187 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucmmt 2.489e+42 2.61 2.61 6.081e+40 0.132 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dtppt 2.032e+42 2.60 2.60 5.059e+40 0.11 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlppt 3.039e+42 3.07 3.07 3.408e+40 0.0741 Total 4.597e+43 100 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85362855 Electronic state : 2-A Cartesian coordinates (Angs): O -0.689301 2.101247 -0.281284 O -1.682546 1.171767 -0.018722 C -0.985694 -0.037948 0.276712 C 0.006437 -0.041266 -0.919056 H 0.073985 1.297938 -0.819381 H -0.468283 -0.256507 -1.873028 O 1.153761 -0.805120 -0.833279 N 2.238934 -0.227753 -0.109013 O 3.059071 -1.032217 0.177393 O 2.200394 0.946193 0.079045 C -0.295729 0.010116 1.629938 H -1.052560 -0.024343 2.411370 H 0.285033 0.922460 1.731701 H 0.357922 -0.854917 1.754479 C -1.942318 -1.189210 0.181481 C -3.163070 -1.115852 -0.324556 H -1.555784 -2.126257 0.567319 H -3.561417 -0.185666 -0.705929 H -3.800221 -1.988439 -0.355784 Rotational constants (GHz): 1.9947500 0.7710100 0.6657000 Vibrational harmonic frequencies (cm-1): i2355.6149 57.7901 65.6142 70.1373 125.9295 201.7456 238.6375 261.5699 275.8728 291.4506 347.8430 400.0017 444.2058 503.3739 567.7367 631.9504 658.2582 698.3712 716.7087 775.4154 810.0601 859.8201 907.5167 950.8453 979.2560 1002.9727 1024.3475 1039.1868 1053.9942 1139.3623 1143.4283 1173.7961 1218.9453 1271.3706 1329.2827 1351.8794 1404.9352 1423.1440 1451.6672 1500.8338 1505.6881 1725.0226 1788.3447 1799.2340 3072.2185 3143.2134 3156.5683 3173.6083 3181.6903 3184.4598 3266.5000 Zero-point correction (Hartree): 0.135245 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85660056 Electronic state : 2-A Cartesian coordinates (Angs): O 1.203377 -2.063595 -0.561092 O 1.954487 -0.894097 -0.496374 C 1.184234 -0.012339 0.321608 C -0.189285 -0.193296 -0.356777 H 0.097746 -1.468189 -0.574097 H -0.289006 0.254250 -1.342201 O -1.238192 0.077427 0.499212 N -2.508399 0.193364 -0.112423 O -3.357952 0.450966 0.672315 O -2.561814 0.019065 -1.289515 C 1.173772 -0.451775 1.776698 H 2.193306 -0.416413 2.156108 H 0.791833 -1.465818 1.867387 H 0.551497 0.215885 2.369961 C 1.705086 1.385350 0.160976 C 2.615043 1.752607 -0.726528 H 1.275695 2.105557 0.848902 H 3.055491 1.040830 -1.411051 H 2.949890 2.778938 -0.780272 Rotational constants (GHz): 1.8131400 0.6550900 0.6134500 Vibrational harmonic frequencies (cm-1): i2245.9264 39.6622 57.5531 76.2908 141.4592 172.6517 229.5324 234.8810 252.3138 296.1705 320.8460 353.5378 455.8989 489.9137 573.7487 645.4857 664.7233 699.1599 740.3663 803.5262 826.4451 894.2273 924.8696 966.5188 973.9073 1003.8130 1026.2292 1039.2359 1053.7754 1165.9941 1180.8547 1203.5486 1222.4093 1268.2793 1329.3856 1349.6545 1406.7522 1418.9371 1451.9815 1493.2060 1499.9911 1730.4417 1789.1953 1797.3075 3082.4767 3154.1282 3160.2766 3171.6039 3173.4465 3183.6851 3266.7508 Zero-point correction (Hartree): 0.135453 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85436616 Electronic state : 2-A Cartesian coordinates (Angs): O 1.370265 -1.579916 -1.047921 O 1.290198 -0.204068 -1.106937 C 1.141041 0.220478 0.246030 C 0.233562 -0.870861 0.888524 H 0.552112 -1.691850 -0.139835 H 0.622574 -1.319428 1.797477 O -1.089418 -0.583459 1.161397 N -1.903458 -0.301637 0.030315 O -2.938097 0.188062 0.335965 O -1.465496 -0.608516 -1.030877 C 2.489093 0.192205 0.962720 H 3.165815 0.888031 0.470660 H 2.911486 -0.810278 0.916247 H 2.375063 0.486235 2.005467 C 0.528165 1.588815 0.264990 C -0.012893 2.185447 -0.784642 H 0.560877 2.085309 1.228494 H -0.053351 1.698471 -1.749330 H -0.423802 3.181646 -0.700139 Rotational constants (GHz): 1.7112200 0.9394300 0.8512700 Vibrational harmonic frequencies (cm-1): i2415.7656 68.7522 87.8206 117.2600 133.9395 205.7498 227.6528 264.4855 266.7731 274.9137 353.3784 381.7572 472.0965 511.1923 552.7821 623.9512 639.0600 692.1023 743.2750 800.8138 820.8076 867.6964 933.1739 943.7876 975.5801 1013.5550 1024.5041 1039.6274 1058.7357 1140.5617 1160.5701 1176.9912 1203.3412 1277.0129 1332.1314 1366.4787 1400.1511 1421.3372 1452.3682 1491.1850 1500.3990 1731.5725 1739.0304 1803.6364 3071.4685 3151.6665 3160.1499 3167.3428 3175.7570 3186.3550 3270.5003 Zero-point correction (Hartree): 0.135495 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85437848 Electronic state : 2-A Cartesian coordinates (Angs): O 1.002208 -1.615959 -1.348647 O 1.571066 -0.376014 -1.085239 C 1.282491 -0.135935 0.293755 C -0.191335 -0.580812 0.393238 H 0.035852 -1.458635 -0.575687 H -0.530486 -1.078092 1.296290 O -1.041567 0.421284 -0.046971 N -2.413023 0.118879 0.051872 O -3.098907 1.002930 -0.337616 O -2.703827 -0.949235 0.499323 C 2.119961 -1.033184 1.198179 H 3.172511 -0.816451 1.027682 H 1.931106 -2.081597 0.975716 H 1.886001 -0.840868 2.244657 C 1.513306 1.315594 0.591100 C 1.816025 2.228894 -0.314796 H 1.432187 1.578778 1.640106 H 1.898728 1.978097 -1.362987 H 1.990799 3.255231 -0.024539 Rotational constants (GHz): 1.7196600 0.7373300 0.6361800 Vibrational harmonic frequencies (cm-1): i2334.9206 43.9805 52.3485 63.0224 134.9847 171.9654 226.9262 232.4902 239.5347 288.0566 313.5096 359.2635 474.0460 517.2052 591.1885 626.7027 659.2158 695.0744 737.6764 807.7016 876.8306 908.8718 935.1758 948.2432 999.1833 1003.1559 1018.1559 1034.9415 1046.7155 1143.9801 1167.5860 1190.5567 1196.2640 1283.9600 1331.2353 1351.8242 1405.0169 1414.5550 1452.7276 1489.5275 1500.3987 1736.6276 1743.3440 1789.6983 3076.2720 3154.0976 3165.3188 3168.4874 3174.7247 3185.8173 3271.0520 Zero-point correction (Hartree): 0.135321 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85271008 Electronic state : 2-A Cartesian coordinates (Angs): O -0.674550 2.214381 -0.470247 O -1.730412 1.365094 -0.185273 C -1.107968 0.140310 0.228950 C -0.086133 -0.008463 -0.919041 H 0.053563 1.338741 -0.916588 H -0.532913 -0.262300 -1.876831 O 1.021946 -0.814844 -0.736132 N 2.116215 -0.232770 -0.029677 O 2.894237 -1.048212 0.332462 O 2.124251 0.952214 0.074248 C -0.462989 0.268549 1.601382 H -1.245272 0.328153 2.356104 H 0.152950 1.162530 1.653114 H 0.142071 -0.613353 1.815301 C -2.184911 -0.905950 0.232247 C -2.053241 -2.123566 -0.265441 H -3.100566 -0.603034 0.729629 H -1.142114 -2.449855 -0.752390 H -2.853546 -2.845838 -0.189645 Rotational constants (GHz): 1.6348900 0.8990900 0.7002600 Vibrational harmonic frequencies (cm-1): i2368.5285 58.6141 64.5728 85.3977 118.9553 185.9069 236.0483 263.7467 277.5894 309.5441 355.9707 389.8797 420.1635 501.4346 577.2680 625.7800 661.6197 691.3102 726.6527 770.6558 808.0127 858.6612 901.4764 953.0283 971.4830 994.2505 1032.4634 1039.8465 1059.3671 1134.7883 1149.2923 1153.6464 1212.3630 1274.9422 1322.2258 1358.5293 1403.0993 1424.1374 1462.0889 1496.1401 1502.8784 1736.7794 1794.0680 1799.8003 3073.8840 3144.5109 3157.8157 3165.2309 3175.9120 3176.3953 3255.0556 Zero-point correction (Hartree): 0.135126 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85559359 Electronic state : 2-A Cartesian coordinates (Angs): O 1.391638 -2.115756 -0.435467 O 2.089574 -0.922468 -0.588226 C 1.329802 0.036348 0.165241 C -0.069300 -0.284727 -0.377143 H 0.268946 -1.571073 -0.452721 H -0.268103 0.018649 -1.401433 O -1.072754 0.034444 0.518009 N -2.387448 -0.027708 0.002376 O -3.199153 0.259304 0.816540 O -2.508844 -0.348923 -1.138692 C 1.447289 -0.211335 1.662340 H 2.485517 -0.071467 1.958814 H 1.141918 -1.226476 1.905914 H 0.825595 0.494323 2.209273 C 1.859983 1.389275 -0.208643 C 1.117971 2.417725 -0.580541 H 2.936099 1.487355 -0.111639 H 0.040825 2.347786 -0.672739 H 1.563178 3.378331 -0.796931 Rotational constants (GHz): 1.6520300 0.7377100 0.6379300 Vibrational harmonic frequencies (cm-1): i2283.0099 29.5121 59.1970 76.3829 137.8298 169.9158 212.2687 227.1233 274.7996 293.5004 322.0931 380.5301 417.2658 495.8680 576.7542 644.3753 668.0562 699.7513 736.1477 803.2905 829.1730 893.1953 918.1253 962.0989 975.2729 988.8768 1025.5503 1038.2492 1057.4249 1149.5732 1177.5978 1201.0265 1213.2244 1277.4273 1320.8803 1360.6250 1404.9120 1419.4528 1460.7527 1491.6900 1498.4390 1738.8690 1790.1516 1795.9066 3081.3543 3158.0365 3160.7567 3166.9945 3169.6987 3180.2484 3255.0099 Zero-point correction (Hartree): 0.135290 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dhptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85253472 Electronic state : 2-A Cartesian coordinates (Angs): O 1.054116 -2.084413 -0.660663 O 1.550462 -0.857096 -1.076896 C 1.364902 0.002417 0.057997 C -0.064302 -0.361435 0.493928 H 0.156451 -1.600310 0.053827 H -0.313983 -0.359802 1.549884 O -1.009569 0.257835 -0.308675 N -2.346485 -0.009355 0.041626 O -3.117553 0.536958 -0.673021 O -2.530910 -0.723866 0.980446 C 2.325233 -0.362646 1.186128 H 3.347133 -0.219428 0.840018 H 2.192656 -1.402405 1.480013 H 2.153312 0.286346 2.043262 C 1.594865 1.402689 -0.429474 C 1.019827 2.479348 0.074861 H 2.328396 1.479448 -1.224431 H 0.280134 2.417352 0.864215 H 1.265794 3.466712 -0.288337 Rotational constants (GHz): 1.6617900 0.7790400 0.6429300 Vibrational harmonic frequencies (cm-1): i2375.8297 38.1244 55.8058 62.6281 119.7483 184.1691 206.7156 232.1466 239.7093 293.7544 329.8386 362.7710 414.9750 537.4767 593.9646 628.9578 661.6800 690.8992 730.1890 806.8866 878.2593 909.4829 928.8878 948.4646 983.2662 997.2771 1026.6454 1032.0199 1044.8282 1130.9053 1158.3297 1179.3754 1199.7870 1301.8983 1319.6829 1355.7792 1402.6360 1416.2780 1458.6954 1488.3427 1497.9224 1739.9524 1749.2425 1789.2785 3075.7960 3157.2984 3161.7953 3165.0850 3172.6521 3185.1559 3256.3641 Zero-point correction (Hartree): 0.135099 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85436887 Electronic state : 2-A Cartesian coordinates (Angs): O -0.569332 2.308468 0.003150 O -1.653896 1.450225 -0.035355 C -1.092692 0.134981 0.078585 C 0.027383 0.271270 -0.990266 H 0.186040 1.555423 -0.600976 H -0.344981 0.307515 -2.011343 O 1.088744 -0.610646 -0.958121 N 2.130692 -0.301540 -0.035154 O 2.852489 -1.222905 0.143946 O 2.161643 0.806726 0.396632 C -0.558416 -0.142100 1.469317 H -1.393396 -0.272915 2.154353 H 0.052346 0.691323 1.803955 H 0.041345 -1.053166 1.482166 C -2.141289 -0.820955 -0.402093 C -2.375386 -2.016449 0.115202 H -2.694391 -0.476081 -1.269400 H -1.834406 -2.387759 0.975354 H -3.122180 -2.668989 -0.314520 Rotational constants (GHz): 1.6313700 0.8793300 0.6873100 Vibrational harmonic frequencies (cm-1): i2345.5203 59.6557 60.5103 96.7376 128.3739 214.7129 246.3938 262.9800 308.4838 312.8822 362.6708 403.7280 467.3569 475.5711 548.3712 627.3996 663.8718 687.6873 726.3103 774.7098 809.6119 860.1675 899.3623 947.6308 978.5697 996.5317 1032.2132 1040.1239 1050.6238 1129.8168 1145.3602 1158.3296 1211.6060 1290.4890 1327.4279 1359.4730 1405.7734 1427.1522 1455.0180 1504.0715 1509.5233 1730.7784 1790.8343 1798.5609 3078.0707 3149.4510 3151.4602 3173.9866 3183.3796 3183.9898 3263.1819 Zero-point correction (Hartree): 0.135485 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99119112 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87563443 T1 diagnostic: 0.029802 E(MP2/Aug-CC-pVTZ) (Hartree): -624.83774810 E(MP3/Aug-CC-pVTZ) (Hartree): -624.84663042 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.85691099 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86071121 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.61279173 E(UHF/Aug-CC-pVTZ) (Hartree): -622.59058729 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85737796 Electronic state : 2-A Cartesian coordinates (Angs): O 1.252052 -2.279445 0.097038 O 1.956525 -1.204663 -0.430831 C 1.262478 -0.039187 0.039780 C -0.177008 -0.467942 -0.319167 H 0.137222 -1.724526 -0.015147 H -0.418022 -0.476453 -1.378867 O -1.124013 0.150762 0.469534 N -2.448351 0.133814 -0.027600 O -3.200341 0.692998 0.697291 O -2.635249 -0.421369 -1.064809 C 1.446733 0.166648 1.529674 H 2.492340 0.390829 1.730471 H 1.166358 -0.738043 2.063432 H 0.827945 0.986752 1.887939 C 1.707728 1.099526 -0.827203 C 1.937618 2.332646 -0.405976 H 1.802303 0.847281 -1.878122 H 1.850437 2.610916 0.635698 H 2.222802 3.110126 -1.100636 Rotational constants (GHz): 1.6207000 0.7217700 0.6074200 Vibrational harmonic frequencies (cm-1): i2255.1681 30.8561 56.2074 94.5173 133.0042 189.7124 238.4354 252.5130 268.7441 301.4775 329.3414 394.7948 450.7362 478.6495 538.7672 661.6642 666.7244 692.2621 742.8492 801.8052 822.1324 891.5490 917.5400 962.3766 973.1593 999.8440 1031.7116 1041.7832 1055.6756 1144.0967 1178.7978 1200.3590 1209.1226 1295.4778 1329.3210 1354.1894 1406.8089 1423.0860 1453.5706 1499.6745 1503.5919 1732.6427 1788.9422 1797.1275 3086.5847 3156.8057 3164.8839 3172.1336 3173.2231 3182.8212 3262.1803 Zero-point correction (Hartree): 0.135629 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85466046 Electronic state : 2-A Cartesian coordinates (Angs): O 1.893236 -1.970926 -0.192447 O 1.860068 -0.766733 -0.867898 C 1.180926 0.137410 0.015631 C 0.013221 -0.737941 0.544621 H 0.799659 -1.817397 0.341271 H -0.264759 -0.608788 1.584172 O -1.070899 -0.855074 -0.303881 N -2.253955 -0.172359 0.105904 O -3.134597 -0.305900 -0.672825 O -2.212679 0.420685 1.138746 C 2.059996 0.527248 1.190746 H 2.918768 1.090301 0.831335 H 2.410743 -0.370989 1.695102 H 1.506384 1.136125 1.903924 C 0.693202 1.269465 -0.835596 C 0.719347 2.545819 -0.487772 H 0.272697 0.963401 -1.786682 H 1.129146 2.879074 0.456438 H 0.323870 3.306377 -1.146226 Rotational constants (GHz): 1.6311900 0.8093700 0.6671800 Vibrational harmonic frequencies (cm-1): i2441.9178 35.5208 55.4068 72.9150 84.6222 223.2383 234.1451 256.5658 266.3185 311.4892 338.3513 368.6151 456.5644 478.5379 594.4776 644.9040 663.1779 677.3923 712.1775 795.1012 837.5671 869.5072 912.4848 941.1247 971.4606 1001.1517 1025.6125 1038.7961 1049.2814 1111.1408 1143.6502 1179.5914 1200.5338 1295.0299 1326.7932 1366.4444 1403.8014 1421.5131 1454.8530 1498.3467 1501.5869 1731.6333 1746.0142 1797.0243 3079.2775 3156.3894 3165.5702 3176.0865 3187.4291 3190.6512 3261.6095 Zero-point correction (Hartree): 0.135121 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85236403 Electronic state : 2-A Cartesian coordinates (Angs): O 0.949373 -2.189558 -0.306023 O 1.119270 -1.004564 -0.987726 C 1.103630 0.019059 0.014019 C 0.042519 -0.483557 1.043814 H 0.166969 -1.728093 0.508951 H 0.401596 -0.534809 2.067072 O -1.198784 0.117909 1.136412 N -2.035208 -0.007066 0.001752 O -3.019437 0.647329 0.095095 O -1.660338 -0.735245 -0.862132 C 2.445337 0.068225 0.734951 H 3.221745 0.359839 0.031141 H 2.673194 -0.920747 1.129194 H 2.423875 0.778391 1.559967 C 0.717012 1.285657 -0.688918 C 1.200716 2.485160 -0.411484 H -0.022384 1.158669 -1.471832 H 1.948022 2.645107 0.354409 H 0.857488 3.356874 -0.950472 Rotational constants (GHz): 1.5905700 0.9510100 0.7511300 Vibrational harmonic frequencies (cm-1): i2414.0136 44.3932 68.2691 94.2119 142.4618 204.8990 235.9888 269.8473 279.7189 313.5927 363.3799 390.9361 452.8495 470.2558 550.5640 629.2274 659.7283 685.5248 750.8099 803.6978 814.5840 873.8789 925.7374 945.7280 967.8757 1000.3351 1027.7807 1050.1056 1060.0411 1131.3552 1158.5079 1174.5060 1207.9231 1283.9665 1332.2463 1372.5845 1398.1146 1422.6408 1456.5163 1497.0283 1502.5066 1732.7072 1744.4051 1795.6426 3077.1311 3155.3198 3164.4623 3168.8954 3176.4655 3189.6094 3261.7922 Zero-point correction (Hartree): 0.135507 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dlptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85544558 Electronic state : 2-A Cartesian coordinates (Angs): O 0.765105 -2.168959 -0.687295 O 1.368536 -0.987453 -1.096446 C 1.262938 -0.112375 0.039679 C -0.192089 -0.365957 0.485956 H -0.086620 -1.612625 0.027048 H -0.424163 -0.343184 1.545632 O -1.081107 0.358625 -0.295177 N -2.432245 0.245464 0.082160 O -3.149225 0.883050 -0.613254 O -2.677814 -0.451522 1.019292 C 2.192707 -0.550297 1.158021 H 3.223703 -0.472765 0.819566 H 1.985746 -1.585189 1.421849 H 2.058773 0.072074 2.041435 C 1.495638 1.275101 -0.481859 C 2.286529 2.172854 0.081854 H 0.944891 1.513247 -1.383659 H 2.849475 1.965657 0.982108 H 2.395608 3.158654 -0.347966 Rotational constants (GHz): 1.7005100 0.7231500 0.6112000 Vibrational harmonic frequencies (cm-1): i2356.9853 38.0483 60.9496 86.8987 137.7878 174.7697 232.3479 258.7213 268.8509 310.8140 321.3197 394.9528 451.0081 477.7465 599.6701 634.2289 667.3809 687.7584 739.3956 806.8033 876.1868 905.9990 927.2566 950.8380 986.8981 999.8753 1021.9862 1034.4796 1051.1851 1132.5569 1157.5743 1177.8164 1213.8548 1300.3638 1331.2822 1355.5192 1406.4604 1415.9321 1454.2111 1500.5474 1503.2044 1734.8200 1746.7654 1790.7141 3081.1689 3158.3102 3167.7392 3173.0440 3178.1429 3198.8019 3262.5969 Zero-point correction (Hartree): 0.135655 TS.isoprene1NO32OO.1-4HshiftCH2NO3.dtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85285155 Electronic state : 2-A Cartesian coordinates (Angs): O 1.559784 -1.918253 -0.163435 O 1.418020 -0.793284 -0.944672 C 1.113740 0.269005 -0.035397 C 0.236269 -0.407231 1.060768 H 0.666041 -1.614291 0.615143 H 0.615977 -0.312642 2.073591 O -1.110897 -0.127922 1.160163 N -1.879044 -0.406401 0.002757 O -2.972208 0.046419 0.070014 O -1.347844 -1.049064 -0.845431 C 2.391212 0.770892 0.636252 H 3.060515 1.167945 -0.124063 H 2.883350 -0.051422 1.154585 H 2.157183 1.562644 1.346414 C 0.431429 1.329650 -0.849186 C -0.197343 2.373756 -0.335732 H 0.483711 1.175159 -1.920969 H -0.274785 2.526536 0.734365 H -0.665368 3.111289 -0.971695 Rotational constants (GHz): 1.6805700 0.9903900 0.7982900 Vibrational harmonic frequencies (cm-1): i2409.6103 64.8842 84.2279 95.2842 135.9459 188.2211 216.9179 269.9995 274.0664 296.6769 358.3190 381.0712 413.3513 513.0987 537.4394 632.5022 651.6553 690.7532 741.9889 799.0827 822.8453 874.8921 927.6633 949.3033 971.8149 989.1402 1032.2937 1045.4719 1059.1886 1136.4662 1155.3610 1170.0159 1214.8418 1279.4770 1319.8485 1370.0169 1397.0493 1422.7565 1458.1587 1487.7233 1497.1932 1731.8082 1743.4063 1799.3199 3071.1261 3153.2811 3159.6554 3165.1013 3167.7983 3189.6633 3256.3147 Zero-point correction (Hartree): 0.135242 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85276702 Electronic state : 2-A Cartesian coordinates (Angs): O -1.001840 1.837649 -0.160272 O -0.993012 0.895648 0.849658 C -0.880853 -0.365400 0.198304 C 0.049876 -0.085093 -1.017504 H -0.209145 1.234651 -0.872629 H -0.347402 -0.381379 -1.983021 O 1.356821 -0.540664 -1.004245 N 2.223962 0.073185 -0.062903 O 3.271809 -0.477970 0.002968 O 1.807078 1.030105 0.506388 C -0.321332 -1.346739 1.211878 H -1.039648 -1.464310 2.021248 H 0.616162 -0.988709 1.631590 H -0.161902 -2.317240 0.744544 C -2.203096 -0.848904 -0.351072 C -3.337075 -0.177005 -0.268823 H -2.167020 -1.825628 -0.822919 H -3.376035 0.800021 0.193396 H -4.254707 -0.588996 -0.664554 Rotational constants (GHz): 2.3247700 0.7543700 0.6910600 Vibrational harmonic frequencies (cm-1): i2460.2518 62.2787 79.7692 93.6141 125.2866 199.7996 206.8897 253.4950 271.3821 313.3481 352.1156 377.9297 404.4056 511.8879 598.4166 633.2471 641.7435 701.9152 732.5282 807.0771 830.1205 868.6950 896.0976 915.4015 982.6811 1001.0021 1034.3747 1037.7369 1050.9080 1129.8692 1155.7672 1187.7918 1223.7553 1239.1251 1325.7266 1366.2702 1408.3458 1419.9364 1446.4840 1480.5709 1504.7546 1735.0398 1737.6095 1798.1375 3080.5465 3157.8131 3165.6423 3167.3685 3171.0178 3181.5564 3267.6879 Zero-point correction (Hartree): 0.135175 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85556360 Electronic state : 2-A Cartesian coordinates (Angs): O 1.096501 -1.353001 1.278481 O 1.398369 0.005691 1.295573 C 1.115830 0.467060 -0.025248 C -0.198984 -0.267994 -0.353304 H 0.163337 -1.247628 0.456575 H -0.354159 -0.647452 -1.357813 O -1.289125 0.423643 0.155775 N -2.546428 -0.129192 -0.158661 O -3.441062 0.502354 0.294129 O -2.552966 -1.124905 -0.815732 C 1.003637 1.979361 0.052880 H 1.971115 2.387684 0.339127 H 0.253485 2.270645 0.783249 H 0.731232 2.383141 -0.921533 C 2.157598 0.048243 -1.033377 C 3.251653 -0.629136 -0.737261 H 1.963255 0.374567 -2.050053 H 3.445977 -0.962236 0.273189 H 3.978622 -0.869828 -1.500065 Rotational constants (GHz): 2.2068900 0.6284900 0.6017500 Vibrational harmonic frequencies (cm-1): i2349.3293 43.1202 56.6596 82.8074 146.6074 174.6194 214.9384 223.3461 272.1546 297.4800 309.3044 371.3979 403.6517 560.0815 597.2742 627.3567 663.9317 713.8985 730.9355 806.9008 871.2023 906.6768 923.4286 937.3352 998.0437 1002.9564 1020.8413 1033.3327 1047.9786 1133.1442 1153.7912 1185.3425 1234.7531 1254.2589 1326.1174 1354.3119 1405.4793 1417.8566 1448.7757 1486.1244 1497.9042 1739.0357 1744.5476 1791.4142 3079.3702 3154.4673 3167.6176 3174.0948 3175.2971 3181.8570 3267.9039 Zero-point correction (Hartree): 0.135350 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85312464 Electronic state : 2-A Cartesian coordinates (Angs): O 1.143538 0.878607 -1.637974 O 1.991145 0.195856 -0.776904 C 1.142850 -0.395997 0.202045 C 0.039020 -0.972606 -0.719585 H 0.218157 0.073665 -1.541580 H 0.330485 -1.867507 -1.264652 O -1.214212 -1.187907 -0.182714 N -2.049637 -0.027309 -0.071581 O -2.909407 -0.177344 0.728672 O -1.804497 0.880233 -0.795592 C 1.947148 -1.484401 0.892204 H 2.766619 -1.036623 1.452376 H 2.348905 -2.180907 0.158164 H 1.306778 -2.025495 1.588156 C 0.589484 0.581782 1.204501 C 0.904082 1.863479 1.246753 H -0.077941 0.148417 1.943813 H 1.564313 2.301676 0.510426 H 0.502096 2.508835 2.014942 Rotational constants (GHz): 1.6871300 0.8607700 0.8330800 Vibrational harmonic frequencies (cm-1): i2378.8673 44.7108 71.2000 92.3945 117.6951 201.3396 211.8754 246.6498 253.5377 304.1124 349.5133 372.6336 453.5347 494.0234 590.0044 613.6714 662.0605 694.3844 718.5515 768.4872 808.5173 854.0366 904.8903 948.1786 968.5852 1005.0950 1029.9369 1045.0005 1049.7659 1142.8299 1146.3273 1169.3158 1207.8539 1260.4159 1323.0254 1353.6688 1403.5834 1422.3985 1453.1901 1484.2556 1496.5903 1741.5485 1775.3102 1807.0179 3069.8702 3147.6913 3149.9313 3155.6432 3161.7119 3179.3435 3266.4990 Zero-point correction (Hartree): 0.134850 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ucptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85592960 Electronic state : 2-A Cartesian coordinates (Angs): O 1.401770 -1.306069 -1.358931 O 1.913695 -1.144819 -0.072576 C 1.155248 -0.082762 0.501694 C -0.257445 -0.546774 0.101963 H 0.225216 -1.021429 -1.034436 H -0.637616 -1.413781 0.637157 O -1.154431 0.499872 0.016755 N -2.513036 0.126112 -0.097423 O -3.231633 1.067052 -0.141505 O -2.753514 -1.040200 -0.137504 C 1.387896 -0.122186 2.001995 H 2.429826 0.111427 2.214509 H 1.149726 -1.107990 2.397778 H 0.760742 0.623954 2.488887 C 1.492758 1.271387 -0.066698 C 2.484455 1.490705 -0.910504 H 0.878383 2.087395 0.296448 H 3.091933 0.678005 -1.284993 H 2.708469 2.490726 -1.253994 Rotational constants (GHz): 1.8946700 0.6585400 0.6252200 Vibrational harmonic frequencies (cm-1): i2261.8859 41.2927 62.5789 92.9034 146.5411 178.9776 214.4003 234.8786 270.1213 294.4357 311.8547 371.7590 428.0015 485.5418 596.9705 642.2415 678.9064 701.6137 748.0465 803.7515 815.8138 893.9794 913.1112 954.2910 989.9972 1003.2507 1025.6198 1041.4188 1052.9464 1169.8428 1179.7527 1198.3812 1211.8581 1269.2536 1329.6373 1352.2762 1405.8682 1417.4677 1453.7600 1485.2883 1498.0210 1742.1305 1794.4497 1796.7215 3071.9113 3145.8676 3151.8842 3158.1720 3174.5242 3187.5336 3266.5331 Zero-point correction (Hartree): 0.135452 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ulmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85533503 Electronic state : 2-A Cartesian coordinates (Angs): O -0.864287 2.159146 -0.052537 O -1.280949 1.258402 0.916773 C -1.180990 -0.029136 0.285002 C 0.176513 0.083623 -0.443461 H -0.013668 1.399313 -0.545228 H 0.283587 -0.367773 -1.424155 O 1.219844 -0.207420 0.422305 N 2.499070 -0.230528 -0.169764 O 3.350482 -0.493709 0.611252 O 2.561964 0.009012 -1.336570 C -1.223316 -1.063013 1.388673 H -2.213768 -1.073020 1.839042 H -0.483310 -0.823417 2.147125 H -1.006396 -2.052737 0.989729 C -2.252762 -0.173442 -0.764928 C -3.004794 -1.246390 -0.943051 H -2.379735 0.700475 -1.393791 H -2.904769 -2.133222 -0.331105 H -3.759771 -1.269231 -1.716467 Rotational constants (GHz): 1.9139100 0.6446200 0.6125000 Vibrational harmonic frequencies (cm-1): i2359.1157 40.2586 54.9138 87.4585 133.6898 173.7441 223.2791 244.5751 277.5741 282.5937 318.7263 399.8628 452.1663 470.7437 584.4378 632.9695 671.0918 719.8543 734.9070 806.0149 867.6352 901.6771 911.7346 939.3501 986.7288 993.7025 1028.6284 1042.9674 1050.1248 1137.8621 1153.0167 1187.8061 1207.4522 1301.3444 1333.1710 1353.1894 1407.2391 1419.4310 1453.9644 1496.1485 1499.7338 1734.9275 1744.4986 1792.0732 3084.2649 3158.9550 3173.9620 3174.2827 3177.6534 3190.8379 3257.8911 Zero-point correction (Hartree): 0.135485 TS.isoprene1NO32OO.1-4HshiftCH2NO3.ulptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85545145 Electronic state : 2-A Cartesian coordinates (Angs): O 1.285694 -1.846574 -1.108286 O 1.907711 -1.353844 0.033498 C 1.248729 -0.105345 0.301635 C -0.211660 -0.586955 0.176639 H 0.154934 -1.420750 -0.794340 H -0.563537 -1.227976 0.981393 O -1.080573 0.431438 -0.155758 N -2.454068 0.130703 -0.005495 O -3.144654 1.049767 -0.291508 O -2.733700 -0.965353 0.370268 C 1.609481 0.296749 1.715188 H 2.660359 0.574364 1.772029 H 1.422773 -0.535580 2.390593 H 1.004151 1.147070 2.026472 C 1.586541 0.909755 -0.755834 C 1.924907 2.165651 -0.520469 H 1.536869 0.533649 -1.770482 H 1.979372 2.575585 0.479412 H 2.159735 2.836121 -1.335270 Rotational constants (GHz): 1.6774700 0.7198600 0.6141100 Vibrational harmonic frequencies (cm-1): i2262.6933 38.8955 63.5958 71.1349 135.7169 179.0823 230.2180 257.2215 267.5105 281.4129 317.5521 400.7418 436.0086 468.4776 545.3445 657.7660 672.3070 707.9181 760.8679 803.6526 809.5944 893.1230 897.5215 953.0170 981.4402 995.0382 1031.3793 1046.0461 1049.9309 1151.9862 1181.3697 1202.1022 1209.5363 1287.1785 1331.7281 1356.6441 1408.8759 1417.9532 1456.0676 1493.5063 1502.6076 1740.5961 1790.3783 1795.1096 3077.4460 3148.5069 3155.4546 3162.4769 3175.5218 3200.2091 3258.3860 Zero-point correction (Hartree): 0.135451 TS.isoprene1NO32OO.1-4HshiftCH2NO3.utmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85421595 Electronic state : 2-A Cartesian coordinates (Angs): O 1.746403 -1.832631 -0.771640 O 1.594336 -1.377261 0.525254 C 1.061526 -0.061436 0.372932 C -0.021720 -0.267168 -0.715593 H 0.732878 -1.285482 -1.189665 H -0.147930 0.518638 -1.450120 O -1.214795 -0.814310 -0.274857 N -2.284808 0.111209 -0.131276 O -3.294502 -0.412613 0.192320 O -2.039022 1.261368 -0.340492 C 0.506503 0.353271 1.721902 H 1.318787 0.414689 2.443900 H -0.226450 -0.373701 2.067122 H 0.042521 1.334908 1.640411 C 2.117599 0.880927 -0.153420 C 1.879849 2.131668 -0.510757 H 3.113842 0.457705 -0.203714 H 0.882686 2.557106 -0.470482 H 2.675406 2.777676 -0.853587 Rotational constants (GHz): 1.7458300 0.7880200 0.6594000 Vibrational harmonic frequencies (cm-1): i2455.5529 54.5375 60.5785 66.9468 75.7119 199.4357 224.1340 250.4545 267.9059 282.4884 303.1833 380.9209 473.8530 505.2735 597.4743 623.0804 669.4553 691.4198 707.6998 798.4263 843.6010 871.6783 891.4153 934.2488 968.9600 992.5884 1032.5203 1039.8312 1049.2868 1101.5860 1172.6618 1186.3210 1199.6772 1259.4019 1316.5263 1360.2266 1401.8740 1418.5626 1451.3916 1485.8947 1498.0310 1728.8376 1744.8893 1790.8435 3076.6577 3155.0014 3158.5291 3161.7940 3194.2451 3196.5509 3250.4073 Zero-point correction (Hartree): 0.134792 TS.isoprene1NO32OO.1-4HshiftCH2NO3.utppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85537169 Electronic state : 2-A Cartesian coordinates (Angs): O 1.353531 -1.813658 -0.735699 O 2.137940 -0.776673 -0.258642 C 1.206217 0.233463 0.134768 C 0.233744 -0.650649 0.965569 H 0.448273 -1.646772 0.078311 H 0.650230 -0.981801 1.914450 O -1.039753 -0.187424 1.209297 N -1.951405 -0.279871 0.111716 O -2.889034 0.427530 0.251864 O -1.678455 -1.055653 -0.746492 C 1.951750 1.225437 1.005027 H 2.651567 1.802167 0.403401 H 2.494080 0.695491 1.785909 H 1.246496 1.911099 1.472205 C 0.530023 0.846578 -1.060760 C -0.055891 2.033211 -1.063566 H 0.524055 0.219434 -1.943811 H -0.084165 2.668426 -0.187339 H -0.539582 2.409830 -1.953997 Rotational constants (GHz): 1.6794800 0.9265000 0.8079700 Vibrational harmonic frequencies (cm-1): i2338.7544 65.5496 76.9738 102.6445 137.1536 201.8129 208.7502 256.6260 270.6517 306.9837 360.1465 415.4694 435.6651 479.2270 556.2162 619.7621 676.7796 701.1862 742.7490 751.6772 804.3684 860.0175 895.3766 943.1890 969.1412 987.1564 1039.4268 1051.0035 1054.2009 1138.3760 1150.2991 1171.5935 1208.8710 1272.9840 1327.5715 1353.3053 1406.5051 1423.0172 1455.1232 1493.4479 1494.9505 1732.0775 1784.2551 1804.4605 3076.2985 3144.3691 3154.7094 3161.1835 3171.3405 3202.0436 3255.5254 Zero-point correction (Hartree): 0.135214 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------- TS.isoprene1NO32OO.1-4HshiftCH3.ucttt 6.940e+42 0.00 0.00 1.388e+43 19.5 TS.isoprene1NO32OO.1-4HshiftCH3.utmpt 3.647e+42 0.04 0.04 6.807e+42 9.58 TS.isoprene1NO32OO.1-4HshiftCH3.uptpp 4.295e+42 0.18 0.18 6.321e+42 8.9 TS.isoprene1NO32OO.1-4HshiftCH3.ucmtt 7.655e+42 0.85 0.85 3.648e+42 5.13 TS.isoprene1NO32OO.1-4HshiftCH3.ucmmt 3.534e+42 0.52 0.52 2.932e+42 4.13 TS.isoprene1NO32OO.1-4HshiftCH3.dcppt 3.630e+42 0.57 0.57 2.788e+42 3.92 TS.isoprene1NO32OO.1-4HshiftCH3.uctmt 6.171e+42 0.96 0.96 2.448e+42 3.44 TS.isoprene1NO32OO.1-4HshiftCH3.dcptt 5.481e+42 0.90 0.90 2.382e+42 3.35 TS.isoprene1NO32OO.1-4HshiftCH3.ulmtt 6.105e+42 1.02 1.02 2.190e+42 3.08 TS.isoprene1NO32OO.1-4HshiftCH3.uctpt 6.881e+42 1.11 1.11 2.095e+42 2.95 TS.isoprene1NO32OO.1-4HshiftCH3.dcpmt 4.361e+42 0.88 0.88 1.971e+42 2.77 TS.isoprene1NO32OO.1-4HshiftCH3.ucmpt 7.626e+42 1.25 1.25 1.846e+42 2.6 TS.isoprene1NO32OO.1-4HshiftCH3.uhmtt 4.681e+42 1.01 1.01 1.695e+42 2.39 TS.isoprene1NO32OO.1-4HshiftCH3.dcttt 5.669e+42 1.21 1.21 1.458e+42 2.05 TS.isoprene1NO32OO.1-4HshiftCH3.dtppt 5.475e+42 1.22 1.22 1.403e+42 1.97 TS.isoprene1NO32OO.1-4HshiftCH3.uhtmt 3.669e+42 1.01 1.01 1.343e+42 1.89 TS.isoprene1NO32OO.1-4HshiftCH3.ucpmt 3.612e+42 1.08 1.08 1.158e+42 1.63 TS.isoprene1NO32OO.1-4HshiftCH3.dlptt 9.062e+42 1.67 1.67 1.086e+42 1.53 TS.isoprene1NO32OO.1-4HshiftCH3.dtpmt 5.811e+42 1.41 1.41 1.076e+42 1.51 TS.isoprene1NO32OO.1-4HshiftCH3.dcmmt 3.101e+42 1.05 1.05 1.062e+42 1.49 TS.isoprene1NO32OO.1-4HshiftCH3.ulmpt 5.875e+42 1.45 1.45 1.021e+42 1.44 TS.isoprene1NO32OO.1-4HshiftCH3.ultmt 6.900e+42 1.58 1.58 9.535e+41 1.34 TS.isoprene1NO32OO.1-4HshiftCH3.utmmm 5.754e+42 1.51 1.51 8.941e+41 1.26 TS.isoprene1NO32OO.1-4HshiftCH3.uhmpt 3.903e+42 1.34 1.34 8.124e+41 1.14 TS.isoprene1NO32OO.1-4HshiftCH3.utmmt 6.672e+42 1.74 1.74 7.015e+41 0.987 TS.isoprene1NO32OO.1-4HshiftCH3.ulpmt 3.485e+42 1.37 1.37 6.886e+41 0.969 TS.isoprene1NO32OO.1-4HshiftCH3.dctmt 3.578e+42 1.51 1.51 5.546e+41 0.781 TS.isoprene1NO32OO.1-4HshiftCH3.dhptt 7.054e+42 1.96 1.96 5.155e+41 0.726 TS.isoprene1NO32OO.1-4HshiftCH3.dtmmm 5.790e+42 1.85 1.85 5.090e+41 0.716 TS.isoprene1NO32OO.1-4HshiftCH3.dttpt 3.899e+42 1.65 1.65 4.768e+41 0.671 TS.isoprene1NO32OO.1-4HshiftCH3.dmttt 6.615e+42 2.01 2.01 4.421e+41 0.622 TS.isoprene1NO32OO.1-4HshiftCH3.dhpmt 4.880e+42 1.90 1.90 3.978e+41 0.56 TS.isoprene1NO32OO.1-4HshiftCH3.ucptt 7.725e+42 2.18 2.18 3.887e+41 0.547 TS.isoprene1NO32OO.1-4HshiftCH3.dctpt 7.636e+42 2.21 2.21 3.661e+41 0.515 TS.isoprene1NO32OO.1-4HshiftCH3.uhpmt 2.550e+42 1.59 1.59 3.458e+41 0.487 TS.isoprene1NO32OO.1-4HshiftCH3.dttmt 2.103e+42 1.49 1.49 3.418e+41 0.481 TS.isoprene1NO32OO.1-4HshiftCH3.dtmtt 7.566e+42 2.30 2.30 3.100e+41 0.436 TS.isoprene1NO32OO.1-4HshiftCH3.dhttt 4.870e+42 2.07 2.07 2.952e+41 0.416 TS.isoprene1NO32OO.1-4HshiftCH3.ucppt 3.694e+42 1.94 1.94 2.785e+41 0.392 TS.isoprene1NO32OO.1-4HshiftCH3.ulptt 8.369e+42 2.64 2.64 1.944e+41 0.274 TS.isoprene1NO32OO.1-4HshiftCH3.dtmmt 6.125e+42 2.46 2.46 1.916e+41 0.27 TS.isoprene1NO32OO.1-4HshiftCH3.uhptt 6.449e+42 2.59 2.59 1.623e+41 0.228 TS.isoprene1NO32OO.1-4HshiftCH3.dhmtt 5.717e+42 2.56 2.56 1.528e+41 0.215 TS.isoprene1NO32OO.1-4HshiftCH3.dhtmt 4.934e+42 2.63 2.63 1.165e+41 0.164 TS.isoprene1NO32OO.1-4HshiftCH3.utppt 2.888e+42 2.42 2.42 9.678e+40 0.136 TS.isoprene1NO32OO.1-4HshiftCH3.upmpm 8.919e+42 3.16 3.16 8.567e+40 0.121 TS.isoprene1NO32OO.1-4HshiftCH3.dcmpt 2.548e+42 2.48 2.48 7.707e+40 0.108 TS.isoprene1NO32OO.1-4HshiftCH3.dtmpt 1.035e+43 3.48 3.48 5.767e+40 0.0812 TS.isoprene1NO32OO.1-4HshiftCH3.dhmpt 5.450e+42 3.57 3.57 2.634e+40 0.0371 TS.isoprene1NO32OO.1-4HshiftCH3.uhppt 1.492e+42 3.33 3.33 1.079e+40 0.0152 Total 7.105e+43 100 TS.isoprene1NO32OO.1-4HshiftCH3.dcmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85091564 Electronic state : 2-A Cartesian coordinates (Angs): O 2.879021 0.429111 -0.701747 O 1.609037 -0.024369 -1.065075 C 0.979545 -0.326904 0.184492 C 2.097508 -1.033529 0.951223 H 2.981202 -0.282764 0.285447 H 2.171564 -0.860759 2.018204 H 2.315139 -2.050601 0.634686 C 0.495299 0.902582 0.906911 C 0.428863 2.098121 0.349745 H 0.168002 0.740878 1.928103 H 0.754180 2.254694 -0.670046 H 0.057550 2.949667 0.902097 C -0.159238 -1.288921 -0.141208 O -1.211526 -0.644978 -0.859546 H 0.202953 -2.049574 -0.830337 H -0.542107 -1.754318 0.763359 N -2.226078 -0.100709 -0.079632 O -2.988791 0.552565 -0.712354 O -2.234966 -0.356122 1.091088 Rotational constants (GHz): 2.1174400 0.7456400 0.7026200 Vibrational harmonic frequencies (cm-1): i2287.4452 54.2932 56.4164 99.4403 121.0086 175.7793 223.2609 253.1111 305.8971 339.0632 397.9257 439.4655 460.1123 554.3822 602.9133 653.2434 662.1494 685.7052 740.3065 796.8147 811.1084 903.2892 925.5589 973.2474 995.5606 1005.4650 1021.5876 1036.9611 1044.1368 1092.5414 1131.2950 1135.5828 1192.7753 1246.0023 1324.8339 1345.1593 1370.8772 1417.2251 1447.0202 1453.7212 1475.7692 1738.4383 1751.4428 1770.5958 3111.0022 3120.3555 3171.6415 3174.2291 3185.8045 3223.7773 3267.9611 Zero-point correction (Hartree): 0.135520 TS.isoprene1NO32OO.1-4HshiftCH3.dcmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84840870 Electronic state : 2-A Cartesian coordinates (Angs): O 2.536162 0.598388 -0.993735 O 1.247666 0.069007 -1.085000 C 0.951638 -0.367104 0.246661 C 2.269793 -1.023544 0.664605 H 2.917585 -0.152790 -0.116169 H 2.573592 -0.935898 1.701302 H 2.472838 -1.989378 0.207933 C 0.576561 0.764533 1.166759 C 0.385039 2.005703 0.758829 H 0.445817 0.490191 2.208263 H 0.509804 2.272616 -0.282284 H 0.103888 2.782925 1.455115 C -0.174009 -1.411107 0.145590 O -1.453579 -0.956392 0.583119 H -0.220006 -1.792046 -0.873595 H 0.018889 -2.230122 0.835797 N -2.073450 -0.050534 -0.271804 O -3.080053 0.393505 0.177947 O -1.545495 0.157660 -1.323383 Rotational constants (GHz): 1.9937500 0.8118000 0.7711900 Vibrational harmonic frequencies (cm-1): i2249.7624 52.7080 68.0836 97.9476 123.3550 184.9278 229.9233 254.3555 310.8507 338.6436 369.3056 401.8674 449.2983 564.1871 600.8426 649.5805 657.3247 691.8263 753.0849 800.4477 816.5993 894.3458 929.0888 963.9051 983.8056 1004.9914 1021.6828 1030.7234 1044.5234 1096.0345 1130.2529 1144.4657 1183.0059 1241.7051 1322.8040 1334.9071 1376.2543 1416.8934 1446.5340 1452.3841 1473.7519 1738.9851 1756.2802 1775.3355 3101.9359 3115.9032 3159.8256 3170.1371 3180.8502 3217.7302 3267.1123 Zero-point correction (Hartree): 0.135303 TS.isoprene1NO32OO.1-4HshiftCH3.dcpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85105060 Electronic state : 2-A Cartesian coordinates (Angs): O -1.362641 1.622815 -1.045100 O -0.575724 0.476379 -0.884123 C -0.920418 -0.008653 0.413455 C -1.016490 1.274498 1.240228 H -1.374638 1.928679 0.147659 H -1.802690 1.338217 1.983358 H -0.068407 1.717930 1.528321 C -2.212727 -0.782532 0.430788 C -2.900077 -1.089786 -0.654350 H -2.556735 -1.088145 1.413997 H -2.564075 -0.771653 -1.632254 H -3.819694 -1.654036 -0.590702 C 0.218720 -0.932375 0.832901 O 1.445670 -0.218187 0.959956 H 0.024577 -1.332075 1.826794 H 0.321010 -1.751178 0.125200 N 2.250468 -0.192899 -0.187066 O 3.125516 0.605984 -0.101705 O 2.001347 -0.962535 -1.062907 Rotational constants (GHz): 2.0103000 0.7338700 0.7092300 Vibrational harmonic frequencies (cm-1): i2208.7193 50.5088 61.5897 84.5115 101.6268 159.9450 229.2075 258.8293 311.4085 331.9964 386.8240 422.2023 445.2924 586.8974 597.4877 643.2416 677.2123 699.1392 706.0004 806.5779 812.7512 891.9155 924.1962 945.9632 1001.0701 1007.5160 1022.0398 1033.8663 1050.4894 1083.8212 1136.9302 1156.3552 1218.1682 1236.9950 1316.6976 1334.3243 1374.2031 1420.7672 1448.0762 1454.8062 1477.0679 1738.4604 1747.7147 1783.2961 3110.7397 3130.9764 3165.5096 3171.3235 3179.6255 3227.8510 3266.5837 Zero-point correction (Hartree): 0.135393 TS.isoprene1NO32OO.1-4HshiftCH3.dcppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85190708 Electronic state : 2-A Cartesian coordinates (Angs): O -2.095451 1.745204 0.182916 O -1.383821 0.984319 -0.750639 C -0.823397 -0.081540 0.020771 C -0.342970 0.646942 1.274267 H -1.348457 1.497513 1.131775 H -0.390403 0.124019 2.221256 H 0.524249 1.288085 1.145412 C -1.831396 -1.153390 0.351134 C -3.054447 -1.193510 -0.145579 H -1.476204 -1.921531 1.030799 H -3.408970 -0.417787 -0.811100 H -3.735013 -1.992512 0.112397 C 0.257259 -0.699212 -0.864764 O 1.436253 0.102010 -0.972962 H 0.514407 -1.698941 -0.529819 H -0.123843 -0.740307 -1.884051 N 2.383117 -0.121299 0.014960 O 3.339653 0.574882 -0.094288 O 2.144882 -0.957064 0.842928 Rotational constants (GHz): 2.2648700 0.6853500 0.6302500 Vibrational harmonic frequencies (cm-1): i2223.6872 44.1636 66.8619 97.1031 102.6379 180.5053 248.0792 251.5898 310.3520 328.8518 408.7281 429.1432 460.7915 591.3850 603.6324 655.4653 687.5506 704.3321 712.2054 804.0350 819.1804 896.6680 930.3316 950.4570 1002.3441 1004.9986 1019.7083 1036.9551 1047.7397 1086.8864 1131.7475 1162.3327 1224.5997 1236.8855 1317.1276 1336.5371 1374.2319 1421.5113 1446.5624 1450.0932 1471.0927 1739.2871 1757.2764 1761.9870 3115.9599 3129.8688 3167.0193 3179.9276 3181.9770 3231.4819 3266.7359 Zero-point correction (Hartree): 0.135749 TS.isoprene1NO32OO.1-4HshiftCH3.dcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85100349 Electronic state : 2-A Cartesian coordinates (Angs): O 2.273407 -1.565155 -0.636321 O 1.247547 -0.672786 -0.964108 C 0.994246 0.030175 0.252729 C 1.070571 -1.074262 1.309138 H 1.928414 -1.721997 0.533651 H 1.540456 -0.832671 2.255188 H 0.209256 -1.730652 1.371851 C 2.006664 1.117772 0.517453 C 2.946074 1.470651 -0.340789 H 1.914497 1.611365 1.479573 H 3.045819 0.967085 -1.293029 H 3.645650 2.260631 -0.107112 C -0.370281 0.681153 0.088697 O -1.347667 -0.364670 0.067459 H -0.571395 1.358655 0.917343 H -0.395400 1.237646 -0.847439 N -2.645890 0.082278 -0.091588 O -3.445485 -0.797574 -0.105335 O -2.812766 1.265316 -0.190728 Rotational constants (GHz): 2.2518100 0.6132500 0.5452600 Vibrational harmonic frequencies (cm-1): i2233.1500 49.8824 61.9742 78.9947 129.1866 173.4754 184.0462 272.8982 300.2601 302.9956 327.6461 392.7097 436.6222 590.6784 598.3463 624.9220 674.0645 720.7763 784.9050 811.6433 820.2479 904.8942 946.5831 961.7820 1006.0074 1007.2326 1022.2565 1034.7918 1049.4325 1092.2071 1136.7495 1149.0805 1224.0806 1240.5205 1300.2248 1326.3140 1370.5594 1430.5740 1446.8910 1456.9244 1497.4797 1739.7486 1749.7007 1763.9806 3093.8142 3136.4670 3151.3140 3168.4930 3181.1106 3232.9940 3267.6100 Zero-point correction (Hartree): 0.135383 TS.isoprene1NO32OO.1-4HshiftCH3.dctmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85041361 Electronic state : 2-A Cartesian coordinates (Angs): O -2.982741 -0.670420 -0.088477 O -2.001465 -0.347353 0.855840 C -0.801892 -0.174135 0.092026 C -0.897698 -1.304433 -0.933062 H -2.211663 -1.244535 -0.866931 H -0.569942 -1.100981 -1.944817 H -0.641247 -2.294012 -0.566459 C -0.727115 1.171925 -0.579869 C -1.627461 2.124192 -0.418563 H 0.125011 1.319973 -1.235613 H -2.488478 1.974004 0.218701 H -1.531290 3.072192 -0.928488 C 0.287466 -0.341697 1.165327 O 1.481778 0.410819 0.936591 H -0.089832 0.097720 2.086792 H 0.529251 -1.389769 1.326375 N 2.287520 -0.074252 -0.072914 O 3.280803 0.557929 -0.229766 O 1.904844 -1.047217 -0.665978 Rotational constants (GHz): 2.1716500 0.7259500 0.6577900 Vibrational harmonic frequencies (cm-1): i2165.4322 34.5444 66.8115 103.1460 134.5884 176.4123 249.8471 255.4926 314.6085 356.8064 371.4303 388.7984 437.4787 590.9332 604.2226 657.3490 669.2063 695.7764 752.0504 809.9055 822.9310 903.4806 945.9738 965.9458 994.4325 1004.2749 1021.9487 1036.7807 1050.8126 1095.8750 1147.4806 1149.3247 1203.4298 1252.3021 1314.8127 1335.1059 1373.8414 1421.5002 1448.2120 1455.7436 1480.3950 1739.4195 1751.6425 1759.9629 3106.9744 3130.9997 3166.4005 3167.4316 3180.0525 3230.8911 3266.5965 Zero-point correction (Hartree): 0.135766 TS.isoprene1NO32OO.1-4HshiftCH3.dctpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84885447 Electronic state : 2-A Cartesian coordinates (Angs): O 3.136498 -0.238235 -0.091224 O 2.004973 -0.218934 -0.914745 C 0.904467 -0.265820 -0.007249 C 1.371036 -1.274391 1.044726 H 2.621491 -0.915346 0.801402 H 1.126029 -1.079233 2.081624 H 1.317626 -2.319845 0.753128 C 0.594668 1.069119 0.617609 C 1.235442 2.186250 0.326549 H -0.203180 1.062298 1.354073 H 2.045333 2.193765 -0.390381 H 0.970127 3.119180 0.803099 C -0.256368 -0.783573 -0.858712 O -1.403065 -0.996827 -0.032195 H -0.482862 -0.093951 -1.666737 H -0.012332 -1.764353 -1.261791 N -2.371019 0.009520 -0.046110 O -3.228402 -0.181453 0.754988 O -2.245076 0.903115 -0.827973 Rotational constants (GHz): 2.1945300 0.6980200 0.6267500 Vibrational harmonic frequencies (cm-1): i2238.2944 35.8853 60.7375 65.4072 109.4908 164.3886 217.1073 256.6840 308.4890 338.4195 362.1438 418.3153 440.0565 589.4992 594.0598 659.7510 666.1784 681.0371 730.4609 805.8627 812.0733 906.9502 933.1041 974.3176 984.0284 1004.0265 1014.8558 1040.8606 1043.1829 1090.1867 1137.9693 1146.2844 1211.4282 1251.7416 1307.6294 1331.2806 1368.1669 1417.1702 1449.8200 1456.5964 1492.7044 1740.3686 1744.5727 1774.7414 3113.6446 3124.8032 3164.1818 3180.3362 3180.7865 3226.3719 3267.9617 Zero-point correction (Hartree): 0.135314 TS.isoprene1NO32OO.1-4HshiftCH3.dcttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85057634 Electronic state : 2-A Cartesian coordinates (Angs): O 3.036883 -0.975474 -0.050886 O 1.891570 -0.760540 -0.825356 C 0.972631 -0.138254 0.073081 C 1.175872 -0.925468 1.368306 H 2.433059 -1.143412 1.009516 H 1.144506 -0.381490 2.304294 H 0.718590 -1.910855 1.396489 C 1.240255 1.331524 0.268836 C 2.194419 1.994356 -0.359343 H 0.580165 1.827445 0.971744 H 2.858932 1.495820 -1.052134 H 2.339884 3.051720 -0.188964 C -0.391746 -0.379622 -0.569794 O -1.337954 0.129659 0.376784 H -0.473418 0.156845 -1.513581 H -0.554207 -1.444179 -0.729416 N -2.657838 0.019941 -0.030919 O -3.428785 0.449453 0.765863 O -2.860619 -0.478936 -1.099909 Rotational constants (GHz): 2.3069700 0.5855800 0.5525000 Vibrational harmonic frequencies (cm-1): i2239.2373 50.7230 54.8416 107.6690 115.1762 158.8970 173.6142 264.3792 295.6858 306.7181 349.3308 382.1150 427.6036 591.2815 594.6601 630.0902 676.0472 714.0863 791.7754 807.8413 819.9052 934.5817 948.5543 981.8112 993.6456 1004.3482 1017.0059 1041.7191 1045.1717 1104.1640 1136.7723 1147.6085 1205.3516 1251.7548 1293.1955 1329.0232 1366.4107 1425.2675 1449.8721 1456.5871 1520.0843 1740.5681 1747.9532 1768.4491 3095.8164 3125.2197 3159.6820 3173.2064 3186.5120 3227.8367 3265.5003 Zero-point correction (Hartree): 0.135451 TS.isoprene1NO32OO.1-4HshiftCH3.dhmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84670580 Electronic state : 2-A Cartesian coordinates (Angs): O 1.937647 -1.568887 -1.064791 O 0.701436 -1.086195 -0.637408 C 1.045940 -0.011287 0.255531 C 2.190482 -0.627795 1.068154 H 2.512380 -1.360218 -0.010091 H 3.016170 0.014088 1.350701 H 1.893910 -1.357237 1.817751 C 1.527194 1.184106 -0.521079 C 1.152561 2.437841 -0.332509 H 2.253696 0.937717 -1.287180 H 0.415912 2.725601 0.406036 H 1.567817 3.232670 -0.936242 C -0.171809 0.235204 1.130186 O -1.270076 0.770535 0.391441 H -0.466772 -0.686366 1.623838 H 0.058574 0.991745 1.878702 N -2.214447 -0.160181 -0.057309 O -3.015147 0.331625 -0.783604 O -2.130956 -1.282722 0.338855 Rotational constants (GHz): 1.6803000 0.8301300 0.6869700 Vibrational harmonic frequencies (cm-1): i2297.7039 43.3229 61.0500 84.1958 105.1762 180.5126 203.7828 227.5135 300.7364 363.4690 389.5421 422.3253 447.7093 507.2749 600.3561 650.5915 683.4499 713.9016 718.9205 788.3794 811.0674 890.7091 919.6153 982.6380 990.8575 994.0055 1025.8042 1046.6052 1051.7759 1087.4767 1106.1603 1138.6924 1178.4863 1291.5454 1330.3254 1347.5912 1379.7995 1424.5124 1450.5679 1466.1391 1486.1911 1739.1132 1747.0598 1781.1219 3110.5848 3119.2355 3172.1626 3173.6384 3188.9023 3223.7923 3255.1316 Zero-point correction (Hartree): 0.135331 TS.isoprene1NO32OO.1-4HshiftCH3.dhmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84824903 Electronic state : 2-A Cartesian coordinates (Angs): O 2.828436 -0.960080 -0.937704 O 1.435425 -0.932293 -0.891218 C 1.148714 -0.048637 0.206877 C 2.163484 -0.507531 1.262655 H 2.989206 -0.858791 0.264045 H 2.623217 0.251109 1.884189 H 1.925578 -1.439474 1.769281 C 1.396575 1.383160 -0.182611 C 0.640384 2.416095 0.145764 H 2.300243 1.521545 -0.765062 H -0.273541 2.313061 0.716679 H 0.908950 3.417141 -0.160868 C -0.261943 -0.365128 0.661471 O -1.151128 0.017202 -0.392425 H -0.353765 -1.433399 0.848316 H -0.499426 0.182760 1.573222 N -2.483720 -0.215538 -0.106213 O -3.213707 0.084818 -0.994474 O -2.743739 -0.673765 0.971914 Rotational constants (GHz): 1.9778000 0.6498900 0.6016400 Vibrational harmonic frequencies (cm-1): i2284.0706 47.5355 61.7884 92.6509 116.2160 169.9067 178.8994 254.3700 280.8546 317.1927 371.8268 378.9883 447.9248 506.6277 598.9653 636.6551 700.8670 713.3504 767.9451 808.0118 819.8773 903.7934 952.1806 981.9073 988.5377 999.7390 1028.1308 1044.3490 1049.4458 1087.5448 1127.4437 1134.6724 1173.5033 1273.6762 1324.9021 1334.8853 1376.9442 1432.0123 1450.8151 1467.3011 1506.6229 1738.9217 1748.5790 1763.5429 3093.9979 3121.1398 3151.4132 3171.8291 3192.0448 3226.5757 3255.2487 Zero-point correction (Hartree): 0.135260 TS.isoprene1NO32OO.1-4HshiftCH3.dhpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84938422 Electronic state : 2-A Cartesian coordinates (Angs): O -1.049296 2.137605 -0.667214 O -0.366120 0.927844 -0.805860 C -0.969744 0.072911 0.179840 C -1.113393 1.011112 1.382519 H -1.223905 2.037206 0.542134 H -2.010686 0.924056 1.983674 H -0.198197 1.200551 1.935216 C -2.311150 -0.407161 -0.300969 C -2.762955 -1.649216 -0.242412 H -2.923053 0.381007 -0.725637 H -2.186920 -2.467310 0.170482 H -3.746835 -1.895839 -0.616074 C 0.015195 -1.064090 0.412510 O 1.262435 -0.562593 0.884503 H -0.339797 -1.704978 1.216945 H 0.154740 -1.651906 -0.490951 N 2.207594 -0.271277 -0.109350 O 3.116162 0.367364 0.311375 O 2.021042 -0.708368 -1.202713 Rotational constants (GHz): 1.8166100 0.7884100 0.6882300 Vibrational harmonic frequencies (cm-1): i2226.0281 53.4450 59.1664 86.5224 97.0886 166.2335 203.1172 257.3209 311.9144 319.9577 375.6331 411.6314 480.3495 517.6309 599.8038 670.1268 674.9034 689.4147 719.1375 795.7933 812.7100 886.3592 920.5993 948.3198 986.6851 994.4983 1024.9736 1041.2259 1052.1698 1103.5625 1141.8707 1149.1689 1190.0045 1277.7535 1322.7229 1332.6937 1382.3856 1425.3808 1451.2523 1465.0752 1480.6995 1735.8906 1747.0023 1785.4259 3114.3805 3130.2586 3171.4132 3174.9366 3186.6099 3228.8356 3254.4389 Zero-point correction (Hartree): 0.135343 TS.isoprene1NO32OO.1-4HshiftCH3.dhptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84929514 Electronic state : 2-A Cartesian coordinates (Angs): O 2.272172 -1.812145 -0.521207 O 1.231444 -0.993915 -0.961126 C 1.087157 -0.024737 0.092028 C 1.222969 -0.882049 1.355051 H 2.000228 -1.721965 0.668742 H 1.778467 -0.463405 2.185783 H 0.349420 -1.466279 1.624628 C 2.200787 0.985651 0.003748 C 2.082153 2.302133 0.052162 H 3.175880 0.528179 -0.121203 H 1.133069 2.808449 0.170510 H 2.955262 2.934145 -0.030209 C -0.275061 0.612472 -0.101790 O -1.248925 -0.417667 0.091872 H -0.433716 1.402477 0.629421 H -0.359210 1.022165 -1.107334 N -2.555197 0.018252 -0.028471 O -3.353852 -0.845523 0.142156 O -2.728469 1.177706 -0.280223 Rotational constants (GHz): 1.8617200 0.6780900 0.5542700 Vibrational harmonic frequencies (cm-1): i2255.1486 50.0951 61.5880 78.0812 109.6860 164.4134 187.1405 256.1114 288.4966 293.5044 349.8071 371.6877 473.8384 515.7157 599.3765 635.4327 705.6534 717.5236 766.3611 811.2010 820.2309 893.0434 948.0822 963.3626 987.5102 1003.1682 1025.5535 1042.6174 1050.8280 1111.1148 1141.0086 1146.5613 1195.3349 1275.3658 1301.3397 1334.6916 1380.2439 1436.0183 1454.3740 1468.4572 1506.5058 1736.3713 1746.5766 1764.6242 3099.0648 3135.7631 3157.8212 3175.0019 3189.7782 3233.0721 3255.6219 Zero-point correction (Hartree): 0.135357 TS.isoprene1NO32OO.1-4HshiftCH3.dhtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84837085 Electronic state : 2-A Cartesian coordinates (Angs): O 2.833960 -1.242718 0.189721 O 1.967299 -0.787804 -0.804051 C 0.981519 -0.027498 -0.079224 C 0.705591 -0.932640 1.125470 H 1.966056 -1.360939 1.051767 H 0.520988 -0.461099 2.083619 H 0.112357 -1.818796 0.922356 C 1.563366 1.288804 0.358853 C 1.036621 2.483753 0.149499 H 2.503998 1.189894 0.889405 H 0.092797 2.628432 -0.359331 H 1.539697 3.373640 0.501481 C -0.183422 0.086138 -1.057843 O -1.331540 0.668357 -0.430269 H 0.064850 0.770874 -1.866144 H -0.422985 -0.891499 -1.464198 N -2.298804 -0.217869 0.035480 O -3.193238 0.337637 0.585007 O -2.140005 -1.387568 -0.163889 Rotational constants (GHz): 1.8753500 0.7592700 0.6252000 Vibrational harmonic frequencies (cm-1): i2285.1054 42.1942 64.5693 92.9564 111.9914 178.7778 203.1247 230.3588 306.4239 358.1132 365.2138 411.0468 454.3932 512.5418 605.8047 667.1402 687.5666 705.8570 733.0875 784.2300 811.7186 907.1821 930.1424 964.1880 991.5682 997.9890 1020.5384 1049.4539 1052.0948 1089.4659 1096.8981 1145.3027 1193.7745 1297.6125 1326.7182 1338.0233 1376.2354 1417.5746 1455.3988 1467.5741 1495.2222 1737.6546 1746.0358 1769.9535 3118.6023 3131.9945 3174.1408 3183.9908 3186.4390 3230.3086 3258.0349 Zero-point correction (Hartree): 0.135499 TS.isoprene1NO32OO.1-4HshiftCH3.dhttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84923971 Electronic state : 2-A Cartesian coordinates (Angs): O 3.188372 -0.890813 -0.031176 O 2.036843 -0.815754 -0.815765 C 1.118290 -0.058759 -0.005031 C 1.329619 -0.672776 1.381585 H 2.594307 -0.935813 1.039357 H 1.297992 -0.011963 2.239027 H 0.872038 -1.646051 1.536388 C 1.493639 1.396928 -0.019603 C 0.680555 2.406038 -0.281271 H 2.537942 1.576425 0.210646 H -0.370188 2.267923 -0.499429 H 1.045460 3.423531 -0.273468 C -0.246879 -0.379226 -0.598663 O -1.201756 0.057022 0.377415 H -0.406338 0.139274 -1.542282 H -0.332560 -1.453384 -0.750425 N -2.517679 -0.211239 0.032747 O -3.297095 0.149422 0.855036 O -2.709645 -0.754188 -1.016903 Rotational constants (GHz): 2.1075100 0.6322600 0.5759700 Vibrational harmonic frequencies (cm-1): i2254.0405 53.0422 60.1933 100.8224 119.7815 174.8993 176.3321 251.5664 286.5030 309.5029 362.7714 375.2804 454.5330 509.0003 605.1176 635.5064 701.6500 717.9153 782.2282 802.8675 819.3779 930.4965 947.4793 973.1622 993.6834 994.3349 1021.0510 1047.3499 1051.3894 1086.9921 1125.2220 1142.3663 1187.7619 1270.9970 1320.3639 1329.1705 1377.3228 1427.0498 1453.7274 1467.0184 1524.2315 1739.2168 1747.5151 1767.7446 3101.8297 3126.1174 3162.3756 3176.3195 3189.3387 3228.0430 3259.6093 Zero-point correction (Hartree): 0.135478 TS.isoprene1NO32OO.1-4HshiftCH3.dlptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84958190 Electronic state : 2-A Cartesian coordinates (Angs): O 2.263938 -1.839070 -0.375647 O 1.145993 -1.167935 -0.877402 C 1.054787 -0.021908 -0.027904 C 1.265526 -0.624140 1.360486 H 2.063568 -1.532928 0.799438 H 1.813987 -0.039848 2.088704 H 0.433864 -1.201883 1.750352 C 2.113784 0.990235 -0.403655 C 2.445620 2.035537 0.333999 H 2.575863 0.811202 -1.367311 H 1.991288 2.222599 1.300659 H 3.187428 2.746194 -0.001466 C -0.315292 0.593341 -0.268603 O -1.292146 -0.357845 0.168408 H -0.411541 1.516655 0.299781 H -0.448270 0.806180 -1.328782 N -2.598381 0.063111 0.001857 O -3.398133 -0.732847 0.376348 O -2.770162 1.146654 -0.481747 Rotational constants (GHz): 1.9548900 0.6477200 0.5510300 Vibrational harmonic frequencies (cm-1): i2256.4673 47.2885 53.0243 68.4739 114.0818 165.7624 184.7579 263.8099 275.6752 290.7615 335.3279 401.8284 517.9173 531.9300 585.0224 624.6346 664.2553 720.1038 776.9600 812.8046 820.2134 903.6263 942.8881 960.2251 990.8466 1005.3645 1023.1476 1035.8549 1056.1938 1096.1222 1145.2807 1165.6051 1227.3922 1233.4485 1296.1251 1321.9118 1368.1812 1429.4618 1443.8182 1459.8541 1496.0778 1732.8641 1752.4107 1763.9098 3096.3554 3137.2660 3155.7836 3158.4300 3194.9271 3236.9999 3250.7740 Zero-point correction (Hartree): 0.135177 TS.isoprene1NO32OO.1-4HshiftCH3.dmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84922184 Electronic state : 2-A Cartesian coordinates (Angs): O 3.192410 -0.801875 0.146585 O 1.999955 -1.154436 -0.490399 C 1.088890 -0.142392 -0.049097 C 1.380571 -0.076429 1.446606 H 2.650473 -0.381233 1.169344 H 1.318487 0.882483 1.943976 H 1.019610 -0.921463 2.026534 C 1.350245 1.154010 -0.773978 C 0.960825 2.347916 -0.362266 H 1.865582 1.029118 -1.719886 H 0.431889 2.489817 0.571870 H 1.147217 3.229329 -0.959481 C -0.289879 -0.711177 -0.382253 O -1.213613 0.160134 0.275965 H -0.466225 -0.709089 -1.456337 H -0.383943 -1.723457 0.008111 N -2.543377 -0.145178 0.039709 O -3.295640 0.592755 0.590697 O -2.773531 -1.085430 -0.664868 Rotational constants (GHz): 2.1268700 0.6370500 0.5663800 Vibrational harmonic frequencies (cm-1): i2264.1260 51.8396 57.4979 78.9170 119.6100 160.4582 174.4600 260.9886 278.7713 311.5252 331.6047 398.1735 491.5501 532.3635 589.5946 638.0746 661.1021 715.3200 795.3049 805.0853 819.7250 933.2461 949.8830 982.5911 991.0725 995.0845 1019.7662 1035.6159 1053.1950 1107.1160 1140.3511 1147.6156 1212.6206 1239.3307 1310.0666 1322.4768 1364.8681 1423.5778 1444.1608 1466.5520 1518.6262 1737.7641 1752.9426 1768.0520 3094.5303 3130.1359 3157.0713 3168.9505 3185.8204 3238.5640 3256.1432 Zero-point correction (Hartree): 0.135368 TS.isoprene1NO32OO.1-4HshiftCH3.dtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84933263 Electronic state : 2-A Cartesian coordinates (Angs): O 2.767243 -0.335197 -1.155857 O 1.373242 -0.234418 -1.134566 C 1.038972 -0.303821 0.253352 C 1.975273 -1.401137 0.769735 H 2.852733 -1.052615 -0.172002 H 2.412097 -1.272176 1.752708 H 1.691776 -2.420821 0.522017 C 1.261640 0.993962 0.984625 C 1.687180 2.103778 0.411711 H 1.043100 0.961477 2.047546 H 1.906103 2.135053 -0.646905 H 1.826918 3.007937 0.986906 C -0.406990 -0.765006 0.333741 O -1.216952 0.306392 -0.157682 H -0.551979 -1.651420 -0.281503 H -0.669639 -0.987847 1.368219 N -2.573425 0.042723 -0.117009 O -2.915453 -1.015505 0.333511 O -3.237278 0.930565 -0.545020 Rotational constants (GHz): 2.0977600 0.6352100 0.5801400 Vibrational harmonic frequencies (cm-1): i2268.4203 53.2321 57.5596 76.9771 136.6084 158.1771 183.8310 262.9406 283.4176 305.0663 351.8914 392.9164 441.2878 565.1851 595.6930 636.3676 674.6438 710.2129 786.6667 800.6282 820.8379 913.3616 953.1394 984.7369 1000.1844 1002.3435 1023.1582 1029.1374 1042.7650 1092.5397 1128.5435 1141.2052 1205.5009 1234.1140 1320.6569 1328.5806 1369.1465 1429.5983 1448.6346 1455.1972 1500.8736 1743.5329 1750.1321 1764.3579 3088.0569 3120.5989 3149.5574 3165.2023 3182.1462 3223.9037 3269.5018 Zero-point correction (Hartree): 0.135220 TS.isoprene1NO32OO.1-4HshiftCH3.dtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84829518 Electronic state : 2-A Cartesian coordinates (Angs): O 3.000695 -0.473858 -0.772771 O 1.779054 -1.089957 -0.500978 C 1.053075 -0.067671 0.191940 C 2.094604 0.434111 1.190314 H 3.034069 0.170789 0.266485 H 2.082710 1.484281 1.454188 H 2.324367 -0.248135 2.005358 C 0.594741 0.999761 -0.774055 C 0.075168 2.158532 -0.408216 H 0.690692 0.728766 -1.818378 H -0.040266 2.432320 0.634555 H -0.269964 2.874029 -1.140961 C -0.110462 -0.758329 0.892268 O -1.149880 -1.081726 -0.032783 H 0.223858 -1.712315 1.297415 H -0.499752 -0.131574 1.689672 N -2.264583 -0.245335 -0.016811 O -2.997591 -0.452879 -0.927455 O -2.374327 0.538516 0.880967 Rotational constants (GHz): 2.1171300 0.7188700 0.6658800 Vibrational harmonic frequencies (cm-1): i2280.8388 46.1374 62.5291 74.6105 89.6975 182.5758 202.1705 234.6855 279.1538 354.4751 390.4397 428.4875 490.0628 526.0708 584.4530 649.4442 670.1801 679.8809 743.9543 786.6020 809.8254 901.2302 926.1948 964.8269 993.0503 996.1534 1024.4169 1035.7061 1039.2173 1086.6368 1140.0732 1171.5234 1179.3978 1262.6629 1311.3847 1339.4071 1369.2774 1419.2703 1443.4518 1459.6718 1476.8886 1734.1838 1753.4114 1772.5052 3108.6392 3120.4399 3159.5163 3174.3817 3198.1764 3228.9665 3251.3692 Zero-point correction (Hartree): 0.135158 TS.isoprene1NO32OO.1-4HshiftCH3.dtmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84671627 Electronic state : 2-A Cartesian coordinates (Angs): O 1.708390 -1.708971 -1.044815 O 0.509946 -1.190680 -0.551278 C 0.947890 -0.081597 0.243565 C 2.095391 -0.699872 1.036128 H 2.356384 -1.466453 -0.034578 H 2.950469 -0.085252 1.285164 H 1.798128 -1.410692 1.802579 C 1.371633 1.063920 -0.643822 C 2.245344 1.999871 -0.316758 H 0.855378 1.096634 -1.595889 H 2.768802 2.000516 0.631618 H 2.463829 2.815632 -0.991114 C -0.225015 0.304077 1.137650 O -1.271993 0.918312 0.384464 H -0.602383 -0.561662 1.675495 H 0.096816 1.073937 1.836790 N -2.292144 0.063351 -0.047775 O -3.029117 0.596955 -0.811775 O -2.323960 -1.043680 0.396376 Rotational constants (GHz): 1.7959900 0.7772200 0.6685200 Vibrational harmonic frequencies (cm-1): i2293.3603 38.5840 57.3309 58.9221 81.6191 175.9430 204.4545 244.1667 285.5775 370.0880 394.0615 422.6946 500.7913 519.0867 588.1159 650.9323 654.0094 682.0763 743.0282 790.1585 812.9016 897.2800 924.9477 975.2526 983.7041 991.1018 1019.9239 1032.6002 1040.1661 1084.2833 1137.8807 1164.6781 1195.8622 1258.6149 1316.2628 1339.1419 1373.8224 1419.9298 1440.7445 1466.6073 1474.3419 1737.9052 1755.0306 1780.4762 3110.0198 3128.0759 3167.5668 3173.1574 3196.1505 3235.1435 3253.7087 Zero-point correction (Hartree): 0.135207 TS.isoprene1NO32OO.1-4HshiftCH3.dtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84870702 Electronic state : 2-A Cartesian coordinates (Angs): O 2.705834 -1.219576 -0.820342 O 1.314509 -1.206778 -0.714755 C 1.070249 -0.107000 0.170946 C 2.102521 -0.350068 1.269528 H 2.910892 -0.868139 0.330527 H 2.568015 0.504354 1.742979 H 1.889285 -1.185740 1.930675 C 1.252283 1.206193 -0.551340 C 1.560258 2.354309 0.025954 H 1.061829 1.150980 -1.616269 H 1.742496 2.438880 1.090457 H 1.631905 3.264753 -0.551901 C -0.345023 -0.279510 0.697294 O -1.226055 -0.011663 -0.398590 H -0.496400 -1.297390 1.053498 H -0.525589 0.431034 1.503317 N -2.566584 -0.069226 -0.063810 O -3.289054 0.150973 -0.981282 O -2.837493 -0.325168 1.076106 Rotational constants (GHz): 1.9686800 0.6290100 0.5857200 Vibrational harmonic frequencies (cm-1): i2285.5385 45.3943 58.2734 73.9382 117.3324 160.6813 184.8172 263.4847 277.1202 318.9326 349.7056 396.3602 505.4158 522.8357 588.6476 636.0349 657.7135 716.7714 785.8405 806.3060 820.2231 916.7886 950.7443 978.9033 986.2738 998.1369 1023.5689 1034.4357 1042.1042 1100.9482 1135.7549 1162.4909 1199.9188 1254.2010 1303.8637 1328.6072 1368.7763 1427.8376 1441.7874 1468.0546 1498.9506 1737.4790 1756.5605 1765.9012 3091.7344 3127.4960 3153.3314 3167.5106 3200.0808 3234.4604 3254.0415 Zero-point correction (Hartree): 0.135315 TS.isoprene1NO32OO.1-4HshiftCH3.dtpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85006155 Electronic state : 2-A Cartesian coordinates (Angs): O -1.118625 2.154974 -0.348189 O -0.317749 1.053055 -0.662956 C -0.933473 -0.015703 0.060094 C -1.204463 0.623893 1.419003 H -1.367509 1.790507 0.801227 H -2.111121 0.348318 1.942836 H -0.328624 0.768103 2.044230 C -2.176690 -0.492807 -0.648045 C -3.131127 -1.217477 -0.089250 H -2.213521 -0.233455 -1.699940 H -3.108356 -1.486880 0.960419 H -3.975593 -1.570057 -0.664191 C 0.085274 -1.152788 0.098825 O 1.283903 -0.751862 0.757078 H -0.308865 -1.967193 0.703486 H 0.300249 -1.515792 -0.903110 N 2.280402 -0.224985 -0.074974 O 3.148528 0.299946 0.542590 O 2.168119 -0.384782 -1.251512 Rotational constants (GHz): 1.9959700 0.7379000 0.6692100 Vibrational harmonic frequencies (cm-1): i2224.0418 50.4915 64.6715 69.4321 92.2724 157.5098 219.9830 252.0907 289.6677 329.5412 404.4059 415.9810 522.0725 527.5824 585.4950 645.5122 678.4217 686.0335 704.8258 801.8621 812.8547 892.2889 923.0677 943.1042 989.6283 1002.2500 1023.1849 1038.1996 1055.6289 1090.1981 1143.2405 1164.9716 1212.8700 1240.4586 1309.9078 1331.4413 1370.2292 1420.0339 1443.5369 1461.8196 1470.7450 1732.6367 1752.6932 1783.2698 3113.6573 3134.6082 3162.6120 3171.8130 3191.1055 3234.2764 3252.0712 Zero-point correction (Hartree): 0.135246 TS.isoprene1NO32OO.1-4HshiftCH3.dtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85070134 Electronic state : 2-A Cartesian coordinates (Angs): O -2.241214 -1.761375 -0.445219 O -1.426158 -1.335676 0.606248 C -0.933966 -0.071824 0.145093 C -0.534067 -0.401009 -1.293001 H -1.548754 -1.261379 -1.335151 H -0.628207 0.376369 -2.039975 H 0.327207 -1.054693 -1.402328 C -2.026245 0.971428 0.213150 C -1.851426 2.240115 -0.116359 H -2.983957 0.601563 0.558144 H -0.896945 2.609373 -0.477062 H -2.659307 2.954662 -0.048254 C 0.201174 0.300964 1.097516 O 1.393338 -0.458410 0.884195 H 0.418095 1.361744 1.047521 H -0.097079 0.034185 2.110243 N 2.255289 0.072103 -0.063829 O 3.221162 -0.597221 -0.237795 O 1.946511 1.107109 -0.588019 Rotational constants (GHz): 1.8086900 0.7847900 0.6578000 Vibrational harmonic frequencies (cm-1): i2234.3746 40.2132 66.7891 72.3591 102.2852 177.6919 224.3967 254.9030 304.2096 320.0011 420.8030 440.4152 502.5788 548.5463 589.5386 665.7316 685.5439 700.6288 704.0318 793.6450 818.6677 894.6442 931.0438 946.4262 995.0158 1000.3532 1022.0267 1037.1442 1053.7926 1082.4530 1162.3825 1168.1561 1210.2527 1234.3203 1313.9076 1336.9174 1372.9002 1421.8463 1441.2132 1453.3103 1476.0640 1729.3123 1755.6916 1761.8390 3119.4816 3125.8205 3151.7074 3197.4143 3198.5996 3235.3145 3249.8064 Zero-point correction (Hartree): 0.135579 TS.isoprene1NO32OO.1-4HshiftCH3.dttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85050053 Electronic state : 2-A Cartesian coordinates (Angs): O -3.145256 0.001621 -0.093915 O -2.161451 -0.718117 0.590016 C -0.926683 -0.177344 0.086338 C -1.212870 -0.085854 -1.407187 H -2.493612 0.121795 -1.134445 H -0.811475 0.745225 -1.969672 H -1.195793 -1.034993 -1.934670 C -0.630891 1.144602 0.745032 C -0.052330 2.188573 0.176523 H -0.904937 1.174921 1.794283 H 0.253332 2.192463 -0.861829 H 0.148220 3.085054 0.746085 C 0.092298 -1.256692 0.504906 O 1.372008 -0.752492 0.887053 H -0.261656 -1.717410 1.425211 H 0.200936 -2.014513 -0.267310 N 2.105869 -0.212957 -0.149611 O 3.138612 0.258757 0.197046 O 1.634432 -0.282463 -1.253205 Rotational constants (GHz): 2.1851100 0.7640300 0.7168100 Vibrational harmonic frequencies (cm-1): i2185.4092 56.4298 73.4946 100.7943 133.1567 172.4553 237.5438 255.2798 313.2120 353.0903 384.0261 388.2360 493.1873 513.5651 601.6196 645.0746 666.1034 700.1771 764.8740 804.7309 819.4779 905.7170 944.1887 958.7950 993.2082 999.1421 1022.8211 1039.8641 1052.8075 1103.6137 1117.4748 1149.1858 1219.6726 1245.4921 1321.2640 1337.9742 1371.3466 1420.9938 1441.8775 1473.4047 1484.3722 1737.8704 1757.0777 1763.0419 3108.0831 3138.4463 3167.4459 3173.1946 3182.5600 3245.5392 3259.7885 Zero-point correction (Hartree): 0.135808 TS.isoprene1NO32OO.1-4HshiftCH3.dttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84992101 Electronic state : 2-A Cartesian coordinates (Angs): O 3.198725 0.052742 -0.317313 O 2.112423 -0.739096 -0.700293 C 1.017574 -0.171139 0.025840 C 1.618657 0.032654 1.412553 H 2.798093 0.243862 0.832587 H 1.325266 0.899531 1.989192 H 1.762092 -0.874730 1.992511 C 0.545836 1.103456 -0.624129 C -0.058114 2.102539 -0.002702 H 0.688317 1.124734 -1.699024 H -0.235031 2.098958 1.065620 H -0.416950 2.961140 -0.552660 C -0.062527 -1.256455 -0.024061 O -1.210121 -0.825925 0.704261 H -0.321379 -1.502971 -1.050013 H 0.281476 -2.149727 0.492748 N -2.215674 -0.219107 -0.052912 O -3.027035 0.321223 0.626287 O -2.166582 -0.325616 -1.241140 Rotational constants (GHz): 2.2464600 0.7207800 0.6795200 Vibrational harmonic frequencies (cm-1): i2259.1073 48.9457 67.2807 83.6615 111.3492 158.1162 227.5803 249.6780 300.1305 351.4386 377.7876 433.2012 487.2740 524.8196 591.2578 647.4084 662.7699 680.5301 746.7849 798.6847 808.9254 909.1094 931.1844 974.3091 983.2245 990.9665 1017.1374 1038.0546 1054.5187 1100.5565 1125.1868 1143.1049 1226.9924 1238.8609 1321.5132 1330.7182 1365.7317 1417.0056 1443.7484 1470.5434 1495.9518 1733.6210 1750.7979 1776.9623 3115.7534 3133.4001 3169.7278 3177.3564 3185.5629 3240.6993 3256.1826 Zero-point correction (Hartree): 0.135497 TS.isoprene1NO32OO.1-4HshiftCH3.ucmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85181889 Electronic state : 2-A Cartesian coordinates (Angs): O 2.537241 -1.031637 -0.875866 O 1.629884 0.022990 -0.997886 C 1.022682 0.103972 0.293467 C 2.217051 -0.072778 1.235515 H 2.812099 -0.815499 0.299403 H 2.850473 0.802725 1.336445 H 2.075356 -0.639244 2.149967 C 0.345415 1.432887 0.437241 C 0.225687 2.319215 -0.537112 H -0.072691 1.621454 1.419643 H 0.626157 2.131004 -1.523559 H -0.281446 3.258532 -0.367635 C 0.052166 -1.063457 0.485031 O -1.026354 -0.994401 -0.447712 H 0.558712 -1.993163 0.233935 H -0.325523 -1.104053 1.503031 N -2.159447 -0.320071 -0.012790 O -2.965948 -0.176737 -0.872431 O -2.212951 0.012250 1.138077 Rotational constants (GHz): 1.8866700 0.7819300 0.7175300 Vibrational harmonic frequencies (cm-1): i2253.8423 47.6181 62.5502 92.8527 123.7634 183.3263 216.0271 253.9780 284.2250 310.7842 423.9689 437.6659 471.0526 534.2987 595.0417 651.6880 663.5864 692.6581 733.6987 811.1842 815.8252 914.5949 924.9038 939.0438 1001.4462 1005.9023 1018.5878 1040.5361 1042.3990 1098.4921 1136.0949 1151.7419 1217.5879 1241.5972 1332.6852 1344.0704 1374.2184 1417.8485 1451.2380 1459.2462 1479.0094 1732.7392 1744.4337 1767.3543 3117.9298 3126.6699 3176.1160 3177.5856 3186.8393 3220.5481 3269.0946 Zero-point correction (Hartree): 0.135588 TS.isoprene1NO32OO.1-4HshiftCH3.ucmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85031857 Electronic state : 2-A Cartesian coordinates (Angs): O 0.753140 -1.869727 -0.935614 O 0.749911 -0.474130 -1.009283 C 1.075909 -0.055877 0.318335 C 2.180963 -1.034812 0.721524 H 1.639615 -1.941910 -0.088077 H 3.155514 -0.821248 0.294786 H 2.202533 -1.394394 1.745199 C 1.534885 1.371897 0.278549 C 1.923037 1.999501 -0.819102 H 1.536355 1.879817 1.236826 H 1.910899 1.509216 -1.782709 H 2.248401 3.029361 -0.779372 C -0.129230 -0.236784 1.237108 O -1.177995 0.651188 0.858859 H -0.474419 -1.267276 1.220416 H 0.123858 0.054764 2.255713 N -2.118531 0.127622 -0.035344 O -2.838465 0.966739 -0.470920 O -2.114895 -1.049726 -0.227274 Rotational constants (GHz): 1.6698700 0.8843400 0.7407900 Vibrational harmonic frequencies (cm-1): i2254.0235 48.5960 49.4852 72.8296 78.1556 177.8584 228.8421 249.2402 259.8778 327.9561 395.3919 437.0352 472.3890 551.2754 594.3831 654.7971 655.9882 684.9497 721.0543 810.3522 822.3696 899.3978 931.6034 939.8236 1003.2390 1003.9508 1019.2975 1031.9242 1043.7310 1098.2423 1119.5539 1149.6337 1229.7023 1244.2397 1334.6967 1336.6494 1375.6385 1420.2114 1451.4770 1454.1897 1479.8458 1730.2638 1742.0494 1779.4484 3105.4181 3127.1658 3172.2244 3175.2545 3185.5602 3220.6791 3269.8598 Zero-point correction (Hartree): 0.135250 TS.isoprene1NO32OO.1-4HshiftCH3.ucmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85100867 Electronic state : 2-A Cartesian coordinates (Angs): O 1.654801 -1.708115 -1.123292 O 1.478133 -0.324053 -1.071495 C 1.125263 -0.068197 0.289307 C 2.088904 -0.978104 1.059156 H 2.086119 -1.815164 0.021634 H 3.107307 -0.607400 1.113220 H 1.732994 -1.464450 1.961259 C 1.332828 1.387838 0.586695 C 2.085057 2.194396 -0.143111 H 0.821182 1.753041 1.470358 H 2.585508 1.843856 -1.035177 H 2.202695 3.233875 0.128190 C -0.302836 -0.514205 0.572205 O -1.148589 0.358028 -0.181476 H -0.447318 -1.544732 0.253940 H -0.528794 -0.420767 1.634586 N -2.495572 0.076641 -0.058626 O -3.186763 0.797857 -0.703137 O -2.805829 -0.829357 0.664008 Rotational constants (GHz): 1.8019400 0.6880800 0.6019200 Vibrational harmonic frequencies (cm-1): i2264.9509 52.8061 56.3853 60.4047 136.4398 153.8865 193.2746 246.2005 269.4337 303.1662 339.8539 416.4978 470.4113 556.6155 600.8413 639.5265 661.9485 693.1565 761.1971 820.9406 848.3494 925.2412 944.6226 958.8674 1002.3910 1005.4262 1019.5507 1032.9790 1043.7770 1095.4132 1133.2916 1155.9130 1222.7803 1240.8680 1318.1464 1334.1701 1370.6465 1428.9918 1450.1223 1452.1965 1508.3941 1729.9158 1743.1290 1762.3291 3092.1170 3128.7166 3156.6642 3174.8922 3185.3344 3223.2852 3268.9290 Zero-point correction (Hartree): 0.135301 TS.isoprene1NO32OO.1-4HshiftCH3.ucpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85076089 Electronic state : 2-A Cartesian coordinates (Angs): O 0.188786 1.554142 -0.708953 O -0.846241 0.645013 -0.956269 C -1.065820 0.009328 0.303112 C -0.965255 1.175460 1.290823 H -0.130307 1.783996 0.462864 H -1.840874 1.815717 1.322830 H -0.482678 1.001921 2.245627 C -2.422688 -0.633628 0.287917 C -3.296799 -0.516768 -0.697989 H -2.660165 -1.218190 1.170513 H -3.072875 0.062204 -1.583054 H -4.260280 -1.003292 -0.640359 C -0.018509 -1.069403 0.588131 O 1.256150 -0.529047 0.934245 H -0.308391 -1.634170 1.473305 H 0.065902 -1.741379 -0.261860 N 2.135376 -0.321617 -0.135460 O 3.072794 0.336972 0.176725 O 1.873069 -0.832758 -1.179948 Rotational constants (GHz): 2.2613000 0.7470900 0.7320000 Vibrational harmonic frequencies (cm-1): i2237.0862 50.6559 70.6851 79.9340 101.2393 185.5199 228.3044 259.5047 274.1113 342.6756 371.4896 423.0458 462.4036 573.6712 585.1716 648.3010 657.9998 683.5047 694.3834 809.4066 831.1552 893.8899 926.3762 960.4710 1004.7618 1007.9054 1020.5971 1033.1897 1049.2359 1087.2906 1153.3416 1167.1693 1193.6591 1248.9275 1318.6558 1343.2144 1379.5555 1421.9161 1451.5524 1456.8837 1473.2928 1730.1621 1739.4759 1786.9124 3104.7955 3132.3952 3168.4321 3172.8769 3184.2432 3230.4987 3270.7386 Zero-point correction (Hartree): 0.135427 TS.isoprene1NO32OO.1-4HshiftCH3.ucppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84994858 Electronic state : 2-A Cartesian coordinates (Angs): O -1.541081 2.115191 0.047120 O -2.007075 0.846168 -0.300693 C -0.894481 -0.004716 -0.002738 C -0.492606 0.504999 1.384140 H -0.865696 1.726069 1.008494 H -1.211120 0.241302 2.154037 H 0.540245 0.472519 1.705759 C -1.370833 -1.428520 0.014541 C -2.643831 -1.789347 -0.007918 H -0.577768 -2.165094 0.053877 H -3.440252 -1.059429 -0.050087 H -2.917429 -2.834975 0.007978 C 0.188276 0.224929 -1.085408 O 1.447141 0.711805 -0.604894 H 0.350763 -0.673221 -1.674945 H -0.145201 1.037621 -1.724079 N 2.240588 -0.245054 -0.005501 O 3.286022 0.176691 0.371989 O 1.797892 -1.359040 0.079200 Rotational constants (GHz): 1.8846100 0.7963200 0.6475500 Vibrational harmonic frequencies (cm-1): i2234.0905 48.0685 65.1835 81.1295 108.5216 179.4067 242.6145 280.2526 315.3094 357.6071 373.4130 402.4682 489.4422 576.6611 584.7699 654.6771 680.8469 694.6900 714.4568 809.4903 824.0176 923.6583 939.6646 957.6975 1001.9392 1007.1144 1017.0297 1042.0550 1046.0553 1080.7629 1129.3748 1157.0031 1214.3684 1239.2673 1329.3844 1341.7025 1378.7052 1421.0255 1452.9275 1465.5509 1482.4895 1725.8393 1751.8498 1759.0335 3122.8374 3139.5892 3178.8339 3185.2480 3206.2067 3239.5258 3268.9040 Zero-point correction (Hartree): 0.135981 TS.isoprene1NO32OO.1-4HshiftCH3.ucptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84889988 Electronic state : 2-A Cartesian coordinates (Angs): O -0.822964 1.994643 -0.669080 O -1.524852 0.802470 -0.875564 C -1.133426 -0.041127 0.206286 C -1.093902 0.923936 1.393587 H -0.795667 1.910817 0.559994 H -2.069989 1.178455 1.793270 H -0.308599 0.804400 2.130444 C -2.168146 -1.121457 0.364034 C -3.298639 -1.181172 -0.319764 H -1.931221 -1.873888 1.108367 H -3.547489 -0.437662 -1.063877 H -4.002798 -1.983063 -0.148172 C 0.213152 -0.713806 -0.057632 O 1.251682 0.256166 0.122481 H 0.367770 -1.534272 0.642600 H 0.230597 -1.098447 -1.075741 N 2.526081 -0.251924 -0.049118 O 3.380191 0.556673 0.126230 O 2.623518 -1.410092 -0.344334 Rotational constants (GHz): 2.1215800 0.6562600 0.5694600 Vibrational harmonic frequencies (cm-1): i2275.1123 48.0519 57.9134 65.9085 132.7798 152.9571 186.1661 247.3376 269.5232 304.8383 339.6332 404.3103 464.3151 579.3951 587.2918 626.9920 654.0889 707.5706 752.2714 820.3060 849.4763 920.9948 952.8826 965.0113 1006.2088 1008.9873 1020.8522 1034.9059 1051.3903 1088.9284 1146.5414 1164.6222 1201.9361 1248.5507 1301.1332 1337.1468 1373.3325 1429.3334 1450.7025 1457.1892 1501.2399 1730.7025 1748.4140 1763.1129 3092.2262 3134.4225 3153.7712 3173.5879 3184.5635 3232.3143 3270.0255 Zero-point correction (Hartree): 0.135314 TS.isoprene1NO32OO.1-4HshiftCH3.uctmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85104634 Electronic state : 2-A Cartesian coordinates (Angs): O 1.599029 -2.097909 -0.177389 O 2.023046 -0.794808 -0.470442 C 0.964819 0.028956 0.020472 C 0.628876 -0.626049 1.360738 H 0.993706 -1.793305 0.863139 H 1.355434 -0.429250 2.143120 H -0.401867 -0.651995 1.693223 C 1.454337 1.438635 0.166543 C 2.729838 1.789413 0.134790 H 0.673049 2.177069 0.306748 H 3.512963 1.058098 -0.010721 H 3.019257 2.824886 0.245780 C -0.186134 -0.058558 -0.987774 O -1.287901 0.764741 -0.582477 H 0.140155 0.362608 -1.936319 H -0.502083 -1.087419 -1.124276 N -2.369445 0.114881 0.000659 O -3.234157 0.866387 0.316919 O -2.319381 -1.075816 0.119150 Rotational constants (GHz): 1.8963200 0.7426900 0.6099200 Vibrational harmonic frequencies (cm-1): i2206.2439 46.1528 67.1092 67.5476 94.2693 188.3885 220.0197 246.5741 283.6237 333.6017 359.9166 428.6116 471.2112 562.1545 588.0276 650.9241 679.2456 694.0213 704.7566 808.4973 814.7061 909.9232 939.0396 968.1860 989.7056 1003.9723 1022.3503 1033.6784 1045.2764 1080.1681 1158.7007 1159.4136 1223.1661 1242.3472 1320.0677 1335.3616 1370.1081 1416.1414 1453.1240 1456.9298 1491.9830 1728.0573 1743.8085 1766.8959 3119.5983 3134.9830 3175.4356 3190.0109 3193.9704 3234.1595 3266.8508 Zero-point correction (Hartree): 0.135512 TS.isoprene1NO32OO.1-4HshiftCH3.uctpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85078572 Electronic state : 2-A Cartesian coordinates (Angs): O 2.669822 -1.293240 -0.512074 O 2.154395 0.002007 -0.656364 C 0.959705 -0.011775 0.125240 C 1.376409 -0.791913 1.373579 H 2.256819 -1.455323 0.645672 H 1.978775 -0.229952 2.080524 H 0.649704 -1.460899 1.820957 C 0.546675 1.394594 0.434669 C 1.275233 2.464591 0.162995 H -0.413248 1.492779 0.929740 H 2.235279 2.383547 -0.327409 H 0.919491 3.452121 0.420084 C -0.104060 -0.772946 -0.674275 O -1.279914 -0.989522 0.115520 H -0.344940 -0.239489 -1.587997 H 0.260678 -1.770541 -0.907811 N -2.339841 -0.111597 -0.095665 O -3.248622 -0.313921 0.644255 O -2.231612 0.708881 -0.958505 Rotational constants (GHz): 1.8944600 0.7343000 0.6295900 Vibrational harmonic frequencies (cm-1): i2202.7785 40.6604 57.9661 71.7500 109.7828 173.5609 215.9960 245.4844 283.7154 346.4862 365.7986 419.7206 476.1149 562.1874 586.2105 653.2480 679.2027 684.8098 711.7272 803.2723 815.6828 909.2767 935.4798 967.7031 990.8386 1000.4954 1026.0572 1031.7782 1046.4885 1083.0292 1160.1874 1166.5613 1219.4970 1237.0494 1322.1533 1341.8017 1372.3506 1415.6654 1452.1576 1456.6776 1495.0121 1729.5977 1740.3917 1770.1777 3124.1777 3129.0759 3176.9002 3187.3306 3191.0165 3224.7193 3270.9803 Zero-point correction (Hartree): 0.135501 TS.isoprene1NO32OO.1-4HshiftCH3.ucttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.98646447 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87272922 T1 diagnostic: 0.025384 E(MP2/Aug-CC-pVTZ) (Hartree): -624.84034725 E(MP3/Aug-CC-pVTZ) (Hartree): -624.84873434 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.85459352 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.85868828 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.60970781 E(UHF/Aug-CC-pVTZ) (Hartree): -622.59260408 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85251522 Electronic state : 2-A Cartesian coordinates (Angs): O 1.998332 -1.992821 -0.104506 O 2.072510 -0.690676 -0.615261 C 1.072304 0.026045 0.108066 C 1.237503 -0.503312 1.533525 H 1.669923 -1.650869 1.040091 H 2.091624 -0.099814 2.068125 H 0.345243 -0.641444 2.133230 C 1.331636 1.498513 -0.007424 C 2.454911 2.020397 -0.472754 H 0.517384 2.129303 0.330133 H 3.268922 1.396308 -0.814774 H 2.581273 3.092347 -0.529631 C -0.286173 -0.356293 -0.483394 O -1.266073 0.293309 0.337503 H -0.359056 -0.000353 -1.509221 H -0.423948 -1.435067 -0.451826 N -2.575775 0.062262 -0.051401 O -3.371962 0.608412 0.643653 O -2.748060 -0.635518 -1.008194 Rotational constants (GHz): 1.9077100 0.6448200 0.5663000 Vibrational harmonic frequencies (cm-1): i2206.5267 50.2832 56.3523 78.6571 126.1951 167.0461 179.6407 254.0238 265.9006 310.6933 345.1003 380.9456 472.1231 567.4924 587.8379 641.4792 662.8790 701.3423 760.2690 819.4773 831.4030 937.2146 948.3451 972.4771 994.4740 1005.3677 1026.3557 1035.5313 1046.9506 1097.6674 1159.6605 1164.9660 1216.1409 1233.2253 1302.6028 1331.8494 1368.6779 1424.4610 1451.9325 1455.3718 1518.5510 1728.4636 1741.1848 1767.0581 3103.7633 3132.6020 3168.2659 3176.5626 3191.5694 3229.1914 3267.9155 Zero-point correction (Hartree): 0.135454 TS.isoprene1NO32OO.1-4HshiftCH3.uhmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85048707 Electronic state : 2-A Cartesian coordinates (Angs): O 0.621315 -2.175400 -0.472137 O 0.661873 -0.890559 -1.019715 C 1.152570 -0.067599 0.050638 C 2.256891 -0.934622 0.655993 H 1.589755 -2.021479 0.261401 H 3.186031 -0.955748 0.094916 H 2.384260 -0.916121 1.733322 C 1.704075 1.176726 -0.576398 C 1.477022 2.418087 -0.178551 H 2.366780 0.981127 -1.412342 H 0.806237 2.656721 0.635764 H 1.954595 3.250609 -0.675782 C 0.055600 0.153780 1.083856 O -1.037337 0.876145 0.522019 H -0.284223 -0.801815 1.474658 H 0.415463 0.775655 1.901863 N -2.084471 0.095789 0.017670 O -2.863559 0.742443 -0.604503 O -2.095361 -1.067341 0.280497 Rotational constants (GHz): 1.5880300 0.9612600 0.7117500 Vibrational harmonic frequencies (cm-1): i2245.3014 53.5235 59.6428 83.3833 103.3937 182.0203 223.2857 258.5279 290.8163 347.7885 405.1706 438.4311 459.2654 500.9262 611.9660 658.1712 667.8973 686.5717 715.5623 809.2989 825.0287 897.5958 928.8727 938.8003 998.6928 1006.3629 1022.6767 1042.4715 1061.4264 1094.5218 1102.5457 1150.2491 1179.1956 1298.9674 1332.4477 1344.7496 1381.7158 1420.5814 1454.7770 1467.6201 1491.5758 1731.5648 1747.6022 1780.4144 3111.2336 3126.2629 3171.1504 3174.9841 3184.2845 3218.3442 3262.1216 Zero-point correction (Hartree): 0.135561 TS.isoprene1NO32OO.1-4HshiftCH3.uhmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85098944 Electronic state : 2-A Cartesian coordinates (Angs): O 1.792926 -1.961986 -0.570521 O 1.545574 -0.687210 -1.081024 C 1.259623 0.106143 0.079196 C 2.325529 -0.372726 1.069202 H 2.299500 -1.571864 0.473316 H 3.324657 0.007559 0.880177 H 2.057397 -0.431100 2.118676 C 1.469352 1.539973 -0.301396 C 0.702811 2.557171 0.055989 H 2.367469 1.703932 -0.886458 H -0.206007 2.427803 0.628619 H 0.960857 3.568004 -0.226178 C -0.111750 -0.232370 0.641285 O -1.070782 0.122772 -0.357842 H -0.168956 -1.299665 0.845108 H -0.303637 0.322512 1.559332 N -2.372546 -0.190600 -0.018432 O -3.158218 0.085244 -0.867112 O -2.559105 -0.681585 1.060345 Rotational constants (GHz): 1.6939400 0.7438900 0.6264000 Vibrational harmonic frequencies (cm-1): i2260.5225 47.0022 61.3431 97.5330 130.4910 162.2550 198.3432 260.2417 276.1338 331.7934 360.2752 411.0182 456.2763 511.2879 613.6827 641.1053 674.5170 686.9119 758.6543 819.9586 855.1900 918.6495 947.8026 958.7827 994.8930 1010.1532 1023.1341 1042.0689 1056.7381 1088.2594 1123.4784 1155.3147 1173.9392 1282.4871 1325.9828 1335.3679 1377.4136 1429.4773 1454.6432 1467.8166 1512.0594 1730.9623 1748.2026 1761.6390 3096.1045 3126.7082 3155.8678 3175.7603 3186.8755 3220.2184 3260.9237 Zero-point correction (Hartree): 0.135541 TS.isoprene1NO32OO.1-4HshiftCH3.uhpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85011971 Electronic state : 2-A Cartesian coordinates (Angs): O 0.498821 1.716484 -0.518729 O -0.588002 1.006259 -1.037201 C -1.090306 0.249917 0.075926 C -1.002016 1.260784 1.221216 H 0.032535 1.834182 0.615819 H -1.778207 2.019849 1.219762 H -0.721583 0.895551 2.202132 C -2.511771 -0.086223 -0.270082 C -3.107599 -1.260505 -0.132888 H -3.064606 0.762505 -0.657900 H -2.602191 -2.140628 0.240911 H -4.148355 -1.379984 -0.399168 C -0.250795 -0.993185 0.353111 O 1.030625 -0.677624 0.895931 H -0.716827 -1.581198 1.141449 H -0.149591 -1.595133 -0.545884 N 2.052990 -0.486524 -0.041506 O 3.029264 -0.022367 0.449216 O 1.848394 -0.827028 -1.165501 Rotational constants (GHz): 2.0629600 0.8007600 0.7230500 Vibrational harmonic frequencies (cm-1): i2251.4458 57.8176 78.4752 86.2383 110.0470 199.8248 211.9128 264.8147 285.3087 333.3991 404.6299 428.9477 451.8660 523.1694 601.1238 647.1939 669.1228 683.3889 689.3651 811.1835 830.7962 891.5920 924.6940 959.0954 990.5598 1004.4025 1017.3120 1040.1680 1049.2403 1102.9042 1135.1655 1152.0652 1189.9939 1277.7772 1329.8540 1338.9042 1387.0066 1423.5747 1456.3843 1464.8357 1484.8949 1729.8384 1744.8115 1787.5119 3112.5774 3130.5681 3174.4440 3177.4379 3185.0354 3228.6412 3260.7858 Zero-point correction (Hartree): 0.135598 TS.isoprene1NO32OO.1-4HshiftCH3.uhppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84772034 Electronic state : 2-A Cartesian coordinates (Angs): O 0.439860 1.824912 -0.404671 O -0.721951 1.244918 -0.928141 C -1.062153 0.222660 0.014778 C -0.798451 0.914632 1.354507 H 0.137772 1.652010 0.782054 H -1.561176 1.635930 1.634594 H -0.406382 0.321127 2.169744 C -2.535359 -0.036986 -0.123857 C -3.134388 -1.214028 -0.028871 H -3.117785 0.868726 -0.253555 H -2.591382 -2.138908 0.117081 H -4.210939 -1.290104 -0.084837 C -0.239211 -1.052335 -0.243521 O 1.053321 -0.822650 -0.801316 H -0.165730 -1.669664 0.649960 H -0.718441 -1.616152 -1.039878 N 2.044619 -0.466375 0.091724 O 3.078519 -0.218387 -0.433463 O 1.767638 -0.466543 1.260661 Rotational constants (GHz): 2.0767200 0.8017400 0.7230100 Vibrational harmonic frequencies (cm-1): i2224.5113 61.8723 83.4463 98.8884 143.6789 204.6916 230.5140 279.1325 300.9358 328.6830 407.2953 421.0249 456.1627 523.4004 605.1009 648.7226 676.7378 686.5078 711.7855 817.2113 833.3118 920.7447 938.4445 960.9727 989.2349 994.3640 1013.9310 1046.9718 1052.9839 1099.8541 1125.4440 1164.4398 1199.3835 1273.0620 1325.1933 1339.8227 1387.9248 1428.7044 1456.2763 1460.4222 1489.7617 1725.4706 1746.7356 1770.0864 3106.9209 3127.5794 3166.1786 3173.6802 3183.5787 3235.9760 3258.5744 Zero-point correction (Hartree): 0.135965 TS.isoprene1NO32OO.1-4HshiftCH3.uhptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84832544 Electronic state : 2-A Cartesian coordinates (Angs): O 0.755400 -2.215653 -0.564174 O 1.486981 -1.087844 -0.947192 C 1.231981 -0.110543 0.073860 C 1.233720 -0.953595 1.349190 H 0.823332 -2.002580 0.642596 H 2.220272 -1.225897 1.710742 H 0.516645 -0.707088 2.123043 C 2.401931 0.832030 0.020427 C 2.365847 2.154963 -0.000083 H 3.354222 0.313658 0.001529 H 1.445894 2.723772 0.006744 H 3.283764 2.725124 -0.026984 C -0.085494 0.619010 -0.147697 O -1.152465 -0.299008 0.112759 H -0.170938 1.457898 0.540914 H -0.142998 0.978810 -1.173298 N -2.409631 0.267713 0.006837 O -3.288716 -0.495209 0.248630 O -2.470037 1.424104 -0.305939 Rotational constants (GHz): 1.7213700 0.7498400 0.5874200 Vibrational harmonic frequencies (cm-1): i2289.4686 50.2143 64.4813 74.3685 120.0470 160.6313 178.4355 251.0309 284.4970 294.9737 381.8392 401.9138 455.5197 513.4964 599.4695 632.0476 672.0827 697.4883 750.1386 820.7167 850.5891 913.1889 952.0453 965.0473 991.8922 1006.0285 1016.0181 1042.7602 1046.5497 1110.8869 1130.5619 1144.1387 1199.0085 1275.7876 1305.5676 1338.5353 1381.0485 1432.9579 1459.3481 1465.0494 1510.5258 1731.1585 1750.9720 1763.7362 3098.0472 3132.8771 3158.1576 3177.4294 3186.5073 3229.6395 3261.2213 Zero-point correction (Hartree): 0.135393 TS.isoprene1NO32OO.1-4HshiftCH3.uhtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85119803 Electronic state : 2-A Cartesian coordinates (Angs): O 1.677420 -2.094110 -0.256891 O 2.155762 -0.796003 -0.467569 C 1.120567 0.047504 0.064967 C 0.757886 -0.673531 1.361668 H 1.072736 -1.827843 0.788310 H 1.493511 -0.561776 2.153062 H -0.269558 -0.656774 1.703230 C 1.739549 1.386158 0.328490 C 1.233777 2.557122 -0.025572 H 2.668017 1.333099 0.886659 H 0.300763 2.650012 -0.565319 H 1.740822 3.475532 0.235134 C -0.017199 0.054545 -0.954344 O -1.187639 0.715687 -0.454870 H 0.278310 0.632276 -1.827381 H -0.250011 -0.963900 -1.246627 N -2.216948 -0.103925 -0.004685 O -3.156177 0.515945 0.378440 O -2.054795 -1.289512 -0.042300 Rotational constants (GHz): 1.6219500 0.8609700 0.6472500 Vibrational harmonic frequencies (cm-1): i2224.7773 51.0266 67.6755 82.5981 108.9961 192.2513 227.6299 256.0548 302.2935 360.4660 386.6959 443.8067 463.3678 484.0148 609.9268 650.4959 683.2753 689.3254 712.2372 809.4536 814.0101 908.9003 931.9909 962.6608 997.5773 1004.4604 1016.5793 1041.5261 1062.8700 1080.9663 1094.8885 1155.5609 1198.4639 1297.8510 1329.4368 1340.4714 1377.8381 1417.2917 1461.6690 1467.8900 1495.2590 1728.4870 1748.1431 1767.0653 3122.5867 3133.2137 3172.8247 3183.1125 3193.1440 3233.8846 3260.2756 Zero-point correction (Hartree): 0.135739 TS.isoprene1NO32OO.1-4HshiftCH3.ulmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85007971 Electronic state : 2-A Cartesian coordinates (Angs): O -0.345163 2.131036 -0.549024 O -0.475919 0.828271 -1.038149 C -1.040152 0.104559 0.067660 C -2.082880 1.072987 0.610985 H -1.332240 2.088236 0.168094 H -3.000207 1.141313 0.035493 H -2.210598 1.148249 1.685653 C -1.553026 -1.191878 -0.488076 C -2.750391 -1.690178 -0.232375 H -0.844591 -1.733040 -1.104328 H -3.469824 -1.169467 0.387770 H -3.052042 -2.647540 -0.633070 C 0.040471 -0.134615 1.125367 O 1.063003 -0.976310 0.597024 H 0.462622 0.807470 1.466157 H -0.372608 -0.690914 1.964915 N 2.157836 -0.313018 0.029129 O 2.848859 -1.048137 -0.599465 O 2.288032 0.850336 0.255120 Rotational constants (GHz): 1.7869400 0.8526500 0.6838200 Vibrational harmonic frequencies (cm-1): i2255.7303 48.6336 59.0379 69.5374 88.2010 186.2817 238.9671 240.7439 275.6073 351.0491 381.3201 428.2541 457.0788 565.1090 594.5677 651.2892 663.5459 686.4809 732.4530 807.5104 818.9391 897.3607 928.9284 934.5962 991.8000 999.5993 1010.3955 1028.7153 1043.5710 1092.2411 1138.8327 1144.2688 1208.0208 1276.2106 1319.5496 1334.9943 1376.0314 1419.8816 1455.5538 1461.5470 1478.3216 1738.9837 1747.4833 1780.2445 3109.6067 3129.1211 3166.8990 3172.2133 3193.0415 3222.5401 3255.2935 Zero-point correction (Hartree): 0.135324 TS.isoprene1NO32OO.1-4HshiftCH3.ulmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85082940 Electronic state : 2-A Cartesian coordinates (Angs): O 1.543707 -2.138828 -0.502940 O 1.364244 -0.886727 -1.092910 C 1.162139 -0.007701 0.023642 C 2.212981 -0.489244 1.020579 H 2.105282 -1.718580 0.495260 H 3.230625 -0.186188 0.797208 H 1.961164 -0.508469 2.075360 C 1.330412 1.391549 -0.495172 C 2.014978 2.334070 0.129232 H 0.812475 1.596866 -1.424344 H 2.531545 2.145463 1.062686 H 2.077258 3.335814 -0.271477 C -0.222060 -0.225556 0.630167 O -1.162599 0.207241 -0.356498 H -0.375999 -1.279766 0.853713 H -0.333945 0.371241 1.534660 N -2.482705 0.065225 0.024991 O -3.252599 0.420463 -0.808635 O -2.695273 -0.381107 1.117397 Rotational constants (GHz): 1.7172200 0.6979900 0.5989200 Vibrational harmonic frequencies (cm-1): i2266.2195 46.2084 57.6635 86.2744 136.5120 152.7121 213.0397 227.7342 273.4572 332.3613 348.0718 394.8327 456.0017 569.9232 596.4643 633.9657 664.6052 706.3749 766.0959 820.6905 845.6554 920.2077 942.8777 960.0783 993.1093 998.3362 1013.6566 1029.6876 1043.8641 1108.0179 1138.0448 1147.3782 1206.2178 1268.5731 1308.3061 1327.0328 1369.0302 1426.9937 1455.4919 1459.4082 1504.8066 1739.1597 1750.1623 1763.7777 3094.6210 3130.4227 3156.8642 3166.2643 3197.4061 3224.8960 3255.9841 Zero-point correction (Hartree): 0.135390 TS.isoprene1NO32OO.1-4HshiftCH3.ulpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85017966 Electronic state : 2-A Cartesian coordinates (Angs): O 0.404623 1.733980 -0.319973 O -0.569855 1.008779 -1.011896 C -1.070483 0.077113 -0.042385 C -1.161116 0.924058 1.223591 H -0.154029 1.669088 0.773732 H -2.010183 1.598516 1.264899 H -0.877138 0.475680 2.168406 C -2.369527 -0.434516 -0.597512 C -3.451292 -0.661645 0.127165 H -2.355761 -0.642145 -1.662195 H -3.478406 -0.455965 1.190749 H -4.350608 -1.061527 -0.319240 C -0.131553 -1.119772 0.146533 O 1.079138 -0.779773 0.821089 H -0.607015 -1.839977 0.810407 H 0.082549 -1.590433 -0.809723 N 2.137880 -0.380561 -0.002300 O 3.034814 0.090704 0.616576 O 2.037437 -0.578782 -1.173958 Rotational constants (GHz): 2.2983500 0.7463400 0.7077400 Vibrational harmonic frequencies (cm-1): i2266.4571 56.5166 63.0730 83.5784 105.3728 190.1828 226.7027 239.8689 275.8906 326.2324 413.0753 429.6076 443.2970 558.4121 592.7409 644.7449 657.4267 685.7929 697.3914 810.1688 831.7690 892.6263 925.2440 957.3791 993.7328 1001.7640 1010.2065 1036.1785 1048.9737 1088.1092 1130.9055 1146.5910 1210.5822 1263.7530 1314.0693 1338.8869 1377.7749 1420.7022 1454.6894 1459.6120 1477.5504 1736.4931 1744.9368 1785.9823 3109.3777 3133.2326 3163.4616 3171.0373 3180.1285 3230.6522 3254.5319 Zero-point correction (Hartree): 0.135303 TS.isoprene1NO32OO.1-4HshiftCH3.ulptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84792846 Electronic state : 2-A Cartesian coordinates (Angs): O -0.684557 2.227653 -0.350997 O -1.375151 1.176183 -0.959683 C -1.185619 0.057360 -0.082196 C -1.291325 0.684728 1.303352 H -0.848967 1.834684 0.797668 H -2.303380 0.893096 1.633847 H -0.610103 0.350275 2.076541 C -2.263653 -0.926012 -0.451154 C -2.962137 -1.630550 0.421412 H -2.422527 -1.041361 -1.518071 H -2.815064 -1.523574 1.489525 H -3.707589 -2.342380 0.096591 C 0.160513 -0.631127 -0.314264 O 1.200422 0.227648 0.167472 H 0.187809 -1.573772 0.231083 H 0.297457 -0.822515 -1.377481 N 2.468655 -0.311215 0.046428 O 3.321101 0.395900 0.479083 O 2.562574 -1.392677 -0.463074 Rotational constants (GHz): 1.8683900 0.6924600 0.5800000 Vibrational harmonic frequencies (cm-1): i2298.9442 47.4016 53.7435 72.6423 129.1493 156.1491 184.6491 231.1101 266.3511 297.8994 360.8606 412.6422 437.8725 563.8385 591.5957 621.5199 652.9277 716.2960 751.6732 820.1793 849.0715 915.1805 950.6473 960.8177 996.0353 1005.5715 1011.6833 1036.3275 1050.5742 1089.2366 1132.4760 1137.4449 1212.5974 1262.0318 1304.2216 1327.5431 1369.6900 1426.5293 1455.7439 1459.4617 1501.9720 1739.4393 1751.5970 1763.2263 3091.8035 3136.4967 3151.0948 3164.1865 3180.7161 3233.3452 3254.4422 Zero-point correction (Hartree): 0.135072 TS.isoprene1NO32OO.1-4HshiftCH3.ultmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84994429 Electronic state : 2-A Cartesian coordinates (Angs): O 1.842094 -2.028144 0.111413 O 2.187307 -0.796742 -0.459241 C 1.092263 0.061296 -0.101660 C 0.836678 -0.316153 1.352125 H 1.262730 -1.545652 1.087781 H 1.566932 0.073008 2.054712 H -0.180319 -0.352913 1.722389 C 1.543513 1.468686 -0.348485 C 1.310187 2.482478 0.465971 H 2.055724 1.618455 -1.293505 H 0.788840 2.350454 1.406114 H 1.623339 3.485727 0.214318 C -0.078841 -0.304758 -1.024221 O -1.232698 0.493269 -0.737793 H 0.182957 -0.055533 -2.050638 H -0.309876 -1.362076 -0.947381 N -2.237996 -0.113996 0.002431 O -3.160208 0.610099 0.197662 O -2.079891 -1.248832 0.353810 Rotational constants (GHz): 1.6384700 0.8300800 0.6516400 Vibrational harmonic frequencies (cm-1): i2232.9280 41.4571 56.5382 81.8357 85.3830 198.5941 227.0469 239.7062 265.4434 347.0482 400.8870 429.4849 458.1920 520.2497 597.4892 649.0109 678.2652 690.9019 725.2346 803.0459 814.3097 912.0690 937.2774 962.7775 994.4912 999.8712 1010.1737 1034.6695 1040.4439 1085.2030 1115.8965 1149.1801 1221.9600 1255.5280 1322.5670 1348.5401 1367.5598 1414.5926 1457.9399 1462.2439 1496.1936 1741.2183 1748.5798 1764.3025 3117.0059 3137.1735 3165.8789 3176.2341 3193.5257 3236.1026 3256.5419 Zero-point correction (Hartree): 0.135405 TS.isoprene1NO32OO.1-4HshiftCH3.upmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84745407 Electronic state : 2-A Cartesian coordinates (Angs): O 2.146460 -1.266549 -0.953499 O 1.327234 -0.142213 -1.034101 C 1.003353 0.131716 0.330099 C 2.380594 0.006760 0.996112 H 2.686591 -0.940469 0.096555 H 3.062693 0.815480 0.752361 H 2.441108 -0.346071 2.019332 C 0.435150 1.514944 0.441583 C 0.280005 2.341676 -0.579072 H 0.137180 1.802946 1.443430 H 0.555730 2.054702 -1.584376 H -0.137285 3.327391 -0.429574 C 0.036566 -0.930226 0.895079 O -1.306696 -0.465097 1.055344 H 0.068826 -1.818805 0.269036 H 0.300649 -1.191866 1.917035 N -2.034075 -0.342189 -0.123680 O -3.107850 0.140276 0.047555 O -1.520519 -0.728568 -1.130407 Rotational constants (GHz): 1.7970900 0.8470100 0.7727200 Vibrational harmonic frequencies (cm-1): i2294.5637 19.2243 58.1723 79.9340 121.2487 190.4212 220.5180 274.6916 287.1161 343.3538 354.2031 436.0844 480.9763 541.2080 592.7949 653.1587 654.9883 693.5102 736.2163 804.0526 816.7795 898.4926 938.3030 947.6445 1003.0455 1003.3875 1015.7105 1036.7819 1046.5279 1097.5787 1131.4699 1153.8874 1211.1006 1226.0755 1326.1703 1335.4704 1381.1856 1420.5062 1454.3747 1456.5098 1477.7802 1729.1397 1750.6516 1773.4984 3114.7731 3128.9657 3172.9260 3175.7779 3187.3997 3224.7661 3268.9813 Zero-point correction (Hartree): 0.135431 TS.isoprene1NO32OO.1-4HshiftCH3.uptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85241469 Electronic state : 2-A Cartesian coordinates (Angs): O 2.236914 -1.862466 -0.172871 O 2.256256 -0.560609 -0.684685 C 1.231733 0.127143 0.053125 C 1.442765 -0.396397 1.473320 H 1.909829 -1.531952 0.970532 H 2.292211 0.035656 1.993885 H 0.567157 -0.558190 2.090175 C 1.529570 1.590681 -0.059351 C 0.667861 2.533714 -0.404431 H 2.552620 1.845146 0.195124 H -0.363287 2.317308 -0.648961 H 0.970783 3.570720 -0.438560 C -0.109268 -0.311234 -0.527313 O -1.126566 0.153522 0.372152 H -0.255565 0.119416 -1.516050 H -0.137143 -1.396533 -0.591458 N -2.409868 -0.234009 0.021300 O -3.236853 0.141956 0.789746 O -2.535188 -0.875772 -0.981329 Rotational constants (GHz): 1.7390700 0.7153600 0.6028500 Vibrational harmonic frequencies (cm-1): i2214.0762 51.6002 60.1015 95.9012 134.5832 180.7338 184.0942 265.6928 286.9923 318.5701 375.0438 403.5129 459.8682 492.2846 610.8046 641.0687 678.4055 688.2224 758.9269 818.8811 834.6322 932.0632 946.5025 968.8722 999.2839 1002.2724 1021.2749 1040.7680 1063.0917 1084.7138 1115.6749 1158.7176 1191.8182 1273.2359 1323.9825 1331.7546 1377.5728 1424.3085 1455.8316 1465.2517 1519.7636 1731.1875 1745.5530 1765.3776 3106.2893 3131.6763 3168.4126 3175.6045 3185.1433 3230.5243 3264.1214 Zero-point correction (Hartree): 0.135643 TS.isoprene1NO32OO.1-4HshiftCH3.utmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85006106 Electronic state : 2-A Cartesian coordinates (Angs): O 2.505531 -1.537819 -0.200877 O 1.782798 -0.613642 -0.954006 C 1.181732 0.242608 0.027924 C 2.334930 0.464882 1.009875 H 2.797514 -0.753179 0.692673 H 3.102401 1.149461 0.662087 H 2.095703 0.556473 2.064124 C 0.788616 1.506819 -0.673940 C -0.232476 2.283882 -0.348666 H 1.461457 1.784340 -1.477857 H -0.921109 2.043134 0.451482 H -0.411460 3.206310 -0.882610 C 0.045383 -0.474812 0.742034 O -0.955625 -0.826795 -0.217547 H 0.416062 -1.405147 1.169591 H -0.379228 0.145188 1.525001 N -2.248789 -0.406874 0.041690 O -2.466397 0.185224 1.062983 O -3.007423 -0.709308 -0.820513 Rotational constants (GHz): 1.9013100 0.7470500 0.6499300 Vibrational harmonic frequencies (cm-1): i2270.4049 38.6175 57.7868 89.5645 114.7293 187.3231 197.9226 253.4261 285.9430 322.5516 397.6775 414.0838 453.8886 502.6176 611.8515 650.1768 673.6811 688.3158 735.1440 807.9312 824.8757 909.9337 939.2276 943.7277 1001.5403 1011.8324 1024.6353 1043.7684 1050.4538 1090.2579 1115.8262 1155.9259 1173.8429 1289.8137 1325.2324 1342.4816 1373.5451 1420.0410 1452.5637 1464.3086 1500.3291 1728.4866 1748.4236 1762.0658 3112.9386 3126.0735 3173.2941 3184.2148 3186.6003 3219.1088 3260.1274 Zero-point correction (Hartree): 0.135411 TS.isoprene1NO32OO.1-4HshiftCH3.utmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84965137 Electronic state : 2-A Cartesian coordinates (Angs): O -2.531608 1.503988 -0.237150 O -1.671917 0.692366 -0.978337 C -1.031655 -0.125211 0.016765 C -2.192750 -0.497567 0.934004 H -2.780731 0.664667 0.613248 H -2.864757 -1.254296 0.542354 H -2.017779 -0.550794 2.002984 C -0.380020 -1.253724 -0.727419 C -0.458732 -2.524806 -0.375545 H 0.200345 -0.949974 -1.592477 H -1.030398 -2.846904 0.486265 H 0.059681 -3.290920 -0.934258 C -0.018018 0.711739 0.800567 O 1.085420 1.085818 -0.027524 H -0.477136 1.655582 1.088580 H 0.334142 0.178647 1.678514 N 2.223009 0.290582 0.076723 O 3.042374 0.562098 -0.740775 O 2.263560 -0.532104 0.944724 Rotational constants (GHz): 1.8008900 0.7908400 0.6611700 Vibrational harmonic frequencies (cm-1): i2280.6645 36.9326 68.3878 78.1380 85.0653 185.4933 226.1837 242.5827 278.5707 339.6822 390.9845 430.1582 460.8600 565.8074 595.5878 649.8960 665.9239 689.7133 734.5912 803.0939 815.3284 907.9779 924.4036 934.9205 995.6470 999.4988 1011.6003 1030.3260 1052.4432 1090.0105 1141.5393 1148.6585 1203.7288 1271.5370 1316.5902 1340.4243 1375.9392 1420.7992 1455.8253 1461.4932 1481.7450 1740.6011 1748.3281 1768.2075 3117.5651 3130.1622 3166.3647 3179.9602 3181.6143 3224.1616 3255.3024 Zero-point correction (Hartree): 0.135370 TS.isoprene1NO32OO.1-4HshiftCH3.utmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.98654700 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.87206829 T1 diagnostic: 0.024606 E(MP2/Aug-CC-pVTZ) (Hartree): -624.84257535 E(MP3/Aug-CC-pVTZ) (Hartree): -624.84903360 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.85566660 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.85798902 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.60422512 E(UHF/Aug-CC-pVTZ) (Hartree): -622.58826207 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85251094 Electronic state : 2-A Cartesian coordinates (Angs): O 2.966103 -0.939905 -0.050849 O 2.223078 -0.050921 -0.838229 C 1.029886 0.162982 -0.072108 C 1.558607 0.304038 1.350580 H 2.572246 -0.494291 1.027843 H 2.029425 1.255039 1.578584 H 0.976336 -0.127005 2.157130 C 0.339958 1.366567 -0.638472 C -0.235317 2.302265 0.097856 H 0.287069 1.395008 -1.721512 H -0.206589 2.274530 1.180471 H -0.766884 3.124771 -0.359223 C 0.153296 -1.090318 -0.209276 O -1.013618 -0.967973 0.607575 H -0.114100 -1.261350 -1.247448 H 0.677190 -1.957803 0.184899 N -2.136853 -0.427117 -0.016545 O -2.990169 -0.135896 0.758035 O -2.132307 -0.341840 -1.208585 Rotational constants (GHz): 2.0115400 0.7606200 0.6896000 Vibrational harmonic frequencies (cm-1): i2227.4650 47.1467 65.6249 99.0922 107.3150 176.1835 229.7971 248.6159 265.1950 349.4479 420.5672 433.9161 456.5042 522.7619 597.6099 649.3616 671.5704 685.8999 731.3339 798.0227 812.2022 912.6130 934.5630 964.5207 994.7648 1000.8910 1015.9536 1037.2176 1045.1120 1088.3175 1120.4696 1153.4554 1215.3433 1249.1979 1321.3232 1344.4858 1364.3738 1413.3739 1457.1186 1460.3768 1493.9061 1734.7637 1744.5266 1772.5534 3124.3108 3131.6430 3166.4422 3183.3868 3187.1488 3227.0717 3256.8866 Zero-point correction (Hartree): 0.135515 TS.isoprene1NO32OO.1-4HshiftCH3.utppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.84930623 Electronic state : 2-A Cartesian coordinates (Angs): O 1.477358 -2.164007 -0.021540 O 2.106277 -0.954103 -0.306245 C 1.095684 0.016871 0.008685 C 0.649939 -0.476919 1.386001 H 0.846429 -1.731038 0.945520 H 1.415502 -0.356513 2.146990 H -0.353484 -0.270156 1.734731 C 1.795857 1.342701 0.088323 C 1.227379 2.528723 -0.061243 H 2.843694 1.261037 0.355968 H 0.176273 2.645181 -0.289753 H 1.805630 3.432351 0.070105 C -0.007743 -0.050993 -1.065834 O -1.197823 -0.737339 -0.660790 H -0.267405 0.931802 -1.441843 H 0.362986 -0.670409 -1.878188 N -2.124098 0.043149 0.003310 O -3.095294 -0.558916 0.330422 O -1.856472 1.201041 0.182867 Rotational constants (GHz): 1.6094100 0.9136600 0.6799500 Vibrational harmonic frequencies (cm-1): i2267.8300 43.3706 72.5254 95.6676 117.3207 182.1381 248.0292 265.9101 319.5772 348.6059 422.6547 443.8601 475.4701 533.9008 596.5388 663.3132 671.8175 688.2007 706.2471 810.8972 822.0755 918.2144 937.3725 951.3435 998.7375 1002.8579 1027.2121 1038.3678 1045.8276 1081.5130 1129.3964 1157.5877 1188.1939 1270.5467 1322.9884 1341.4563 1379.9660 1425.3300 1455.5942 1472.4125 1487.4849 1727.5089 1756.2270 1761.6165 3135.4510 3136.7836 3175.4189 3185.4792 3200.1645 3239.5275 3263.9828 Zero-point correction (Hartree): 0.136104 ################################################################################# Z-4-NO3-isoprene-1-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- isoprene4NO31OOZ.pmptc 1.118e+45 2.33 2.33 4.352e+43 17.3 isoprene4NO31OOZ.pmmpc 1.689e+43 0.00 0.00 3.377e+43 13.4 isoprene4NO31OOZ.pmmtc 2.392e+44 1.74 1.74 2.526e+43 10.1 isoprene4NO31OOZ.phpmc 3.470e+43 0.88 0.88 1.558e+43 6.2 isoprene4NO31OOZ.pmctc 1.300e+44 1.71 1.71 1.460e+43 5.81 isoprene4NO31OOZ.pmmmc 3.625e+43 1.02 1.02 1.291e+43 5.14 isoprene4NO31OOZ.tlmmc 5.057e+44 2.68 2.68 1.098e+43 4.37 isoprene4NO31OOZ.tppmc 3.589e+43 1.21 1.21 9.352e+42 3.72 isoprene4NO31OOZ.tlmpc 3.849e+43 1.27 1.27 9.046e+42 3.6 isoprene4NO31OOZ.pppmc 2.156e+43 0.96 0.96 8.577e+42 3.41 isoprene4NO31OOZ.plmtc 4.559e+43 1.48 1.48 7.525e+42 3 isoprene4NO31OOZ.ppppc 4.739e+43 1.59 1.59 6.510e+42 2.59 isoprene4NO31OOZ.tpppc 6.317e+43 1.92 1.92 4.911e+42 1.95 isoprene4NO31OOZ.tpptc 1.413e+44 2.44 2.44 4.598e+42 1.83 isoprene4NO31OOZ.ttppc 2.422e+44 2.83 2.83 4.085e+42 1.63 isoprene4NO31OOZ.phptc 1.359e+44 2.51 2.51 3.928e+42 1.56 isoprene4NO31OOZ.tlmtc 1.530e+44 2.60 2.60 3.779e+42 1.5 isoprene4NO31OOZ.ppmpc 2.786e+43 1.61 1.61 3.677e+42 1.46 isoprene4NO31OOZ.ttpmc 2.183e+44 2.83 2.83 3.671e+42 1.46 isoprene4NO31OOZ.tpmtc 1.772e+44 2.71 2.71 3.628e+42 1.44 isoprene4NO31OOZ.ppptc 5.835e+43 2.17 2.17 2.996e+42 1.19 isoprene4NO31OOZ.tpmpc 3.811e+43 1.95 1.95 2.824e+42 1.12 isoprene4NO31OOZ.tpmmc 1.548e+44 2.96 2.96 2.086e+42 0.83 isoprene4NO31OOZ.pmpmc 2.286e+43 1.87 1.87 1.955e+42 0.778 isoprene4NO31OOZ.ppmtc 7.339e+43 2.60 2.60 1.809e+42 0.72 isoprene4NO31OOZ.phcmc 6.405e+43 2.59 2.59 1.606e+42 0.639 isoprene4NO31OOZ.ppmmc 9.314e+43 2.92 2.92 1.348e+42 0.537 isoprene4NO31OOZ.pcptc 7.534e+43 2.90 2.90 1.124e+42 0.448 isoprene4NO31OOZ.tlptc 2.097e+44 3.61 3.61 9.369e+41 0.373 isoprene4NO31OOZ.pmcpc 1.932e+43 2.22 2.22 9.063e+41 0.361 isoprene4NO31OOZ.phmmc 1.878e+44 3.71 3.71 7.107e+41 0.283 isoprene4NO31OOZ.tlppc 1.898e+44 3.76 3.76 6.630e+41 0.264 isoprene4NO31OOZ.pcppc 4.337e+43 2.94 2.94 6.089e+41 0.242 isoprene4NO31OOZ.phcpc 2.186e+43 2.59 2.59 5.513e+41 0.219 isoprene4NO31OOZ.phctc 2.712e+43 2.81 2.81 4.712e+41 0.188 isoprene4NO31OOZ.tlcmc 2.767e+43 3.12 3.12 2.873e+41 0.114 isoprene4NO31OOZ.tlctc 3.044e+43 3.40 3.40 1.953e+41 0.0777 isoprene4NO31OOZ.pcmtc 8.858e+43 4.16 4.16 1.588e+41 0.0632 isoprene4NO31OOZ.pcmmc 6.482e+43 4.33 4.33 8.703e+40 0.0346 isoprene4NO31OOZ.phcpt 2.207e+43 7.79 7.79 8.593e+37 3.42e-05 Total 2.512e+44 100 isoprene4NO31OOZ.pcmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91194078 Electronic state : 2-A Cartesian coordinates (Angs): O 1.293908 -2.036737 -0.627104 O 1.962994 -1.548846 0.376168 C 2.544084 -0.281144 0.045501 C 1.594785 0.883791 -0.006665 C 0.333756 0.941275 0.412234 C -0.491873 -0.120626 1.070954 O -1.431005 -0.732726 0.155874 N -2.518530 0.048593 -0.163841 O -2.613978 1.123596 0.365337 O -3.252655 -0.463504 -0.948200 H 3.304497 -0.115275 0.810796 H 3.037597 -0.394397 -0.920889 C 2.259865 2.086037 -0.617921 H -0.183444 1.882869 0.271119 H 0.082072 -0.971614 1.412966 H -1.048589 0.298087 1.906390 H 1.609913 2.956026 -0.582379 H 3.187470 2.326487 -0.093493 H 2.522371 1.887395 -1.658850 Rotational constants (GHz): 1.7508800 0.6659100 0.5406300 Vibrational harmonic frequencies (cm-1): 21.1244 39.3531 73.3629 89.9158 109.0068 155.5723 193.2468 218.0367 296.6510 337.9722 411.7646 421.7375 462.0275 529.8925 620.2114 647.4175 711.7669 816.5462 821.8279 898.8515 938.0756 954.0463 997.0748 1024.4697 1038.4597 1070.8209 1099.0953 1120.1152 1211.9282 1248.2408 1310.8081 1328.5001 1358.1669 1391.0129 1416.4819 1419.4231 1425.3958 1468.2630 1486.0403 1495.4255 1505.5056 1752.5175 1772.9619 3054.1127 3074.4008 3106.8112 3122.7068 3122.9522 3162.5446 3186.8346 3218.1432 Zero-point correction (Hartree): 0.142972 isoprene4NO31OOZ.pcmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91203242 Electronic state : 2-A Cartesian coordinates (Angs): O -0.582657 1.899151 -0.730150 O -1.203881 1.736223 0.400673 C -2.330690 0.862103 0.252236 C -2.006732 -0.591789 0.042891 C -0.843818 -1.204227 0.238639 C 0.441197 -0.639232 0.751585 O 1.321663 -0.596231 -0.394550 N 2.597067 -0.161700 -0.102430 O 2.837331 0.127800 1.037140 O 3.315107 -0.132666 -1.051859 H -2.911228 0.998286 1.166246 H -2.914483 1.229605 -0.592999 C -3.210970 -1.350864 -0.439428 H -0.801221 -2.261305 0.000665 H 0.357220 0.352474 1.177959 H 0.877502 -1.306447 1.494250 H -3.006733 -2.416215 -0.503341 H -4.058880 -1.202226 0.233063 H -3.516062 -0.992444 -1.424396 Rotational constants (GHz): 1.9882900 0.6118200 0.5339500 Vibrational harmonic frequencies (cm-1): 23.1359 33.5866 58.2994 101.1725 108.7919 134.5499 184.4690 261.0928 280.2167 316.9694 345.3349 405.3611 454.1436 530.7416 609.2422 641.8584 749.1202 819.7924 827.3382 886.5225 953.7662 967.7955 995.6571 1035.9808 1062.6308 1067.8495 1098.7707 1125.7156 1209.0056 1248.0248 1275.4923 1328.1179 1358.5405 1387.5307 1416.4934 1418.6095 1436.8964 1469.8789 1486.4071 1495.4311 1525.9990 1755.6147 1780.1778 3054.3833 3075.8141 3101.3086 3107.5019 3124.4370 3162.9791 3175.2651 3204.0557 Zero-point correction (Hartree): 0.142791 isoprene4NO31OOZ.pcppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91375985 Electronic state : 2-A Cartesian coordinates (Angs): O -1.935760 -1.869414 0.849919 O -2.183754 -1.435553 -0.349850 C -2.639142 -0.072368 -0.329502 C -1.553311 0.938471 -0.095355 C -0.248309 0.704611 -0.142849 C 0.460925 -0.587430 -0.434855 O 1.806023 -0.337132 -0.881731 N 2.691612 0.007054 0.121485 O 2.274522 0.044440 1.245352 O 3.790403 0.228111 -0.279747 H -3.105990 0.077573 -1.304663 H -3.403075 0.003829 0.445582 C -2.104624 2.301716 0.211290 H 0.412617 1.538442 0.066146 H 0.483010 -1.254277 0.425365 H 0.034402 -1.121576 -1.278618 H -1.308299 3.036614 0.295947 H -2.792571 2.628902 -0.571622 H -2.666079 2.287492 1.147564 Rotational constants (GHz): 1.9147600 0.5798100 0.4997000 Vibrational harmonic frequencies (cm-1): 31.8894 45.6706 70.3548 92.5549 109.4214 166.2778 181.9231 234.7804 281.6598 326.7817 373.6587 429.6051 445.6125 493.8800 608.1275 660.9633 705.1836 813.2615 822.4092 889.9236 933.8671 977.4117 997.1245 1029.5713 1036.2002 1068.4455 1101.1390 1121.3981 1201.7369 1246.8795 1313.9408 1323.3110 1348.0463 1387.3030 1413.8494 1418.3048 1428.9861 1472.0518 1480.8183 1485.3888 1496.3507 1758.8357 1783.4771 3052.6311 3074.4168 3104.7371 3111.1357 3123.8212 3159.5961 3168.1930 3180.5059 Zero-point correction (Hartree): 0.142576 isoprene4NO31OOZ.pcptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91358354 Electronic state : 2-A Cartesian coordinates (Angs): O -1.737141 1.963602 -0.857441 O -1.709362 1.624114 0.396350 C -2.490684 0.439102 0.633789 C -1.885239 -0.817401 0.072664 C -0.601989 -0.979977 -0.220439 C 0.503161 0.020918 -0.068872 O 1.705049 -0.775931 -0.057414 N 2.866635 -0.042170 0.048116 O 2.764672 1.149343 0.132238 O 3.849606 -0.715189 0.043155 H -2.582980 0.384663 1.719898 H -3.476986 0.610606 0.201201 C -2.893019 -1.910886 -0.131196 H -0.291002 -1.930580 -0.638321 H 0.546578 0.722077 -0.903294 H 0.444957 0.592610 0.854146 H -2.413295 -2.834397 -0.445075 H -3.444503 -2.107043 0.791198 H -3.625186 -1.620811 -0.887347 Rotational constants (GHz): 1.9808400 0.5508200 0.4517500 Vibrational harmonic frequencies (cm-1): 24.8095 43.6775 68.2226 89.4220 116.3429 155.8288 184.7393 220.8508 269.0735 279.4709 334.8115 399.8006 451.4822 500.0100 604.1530 667.4132 751.4591 813.0142 826.2332 884.4835 958.4170 980.1317 998.2269 1031.6369 1046.0167 1080.2932 1097.0004 1123.0452 1207.1566 1244.1142 1280.5965 1319.2402 1342.4282 1380.4702 1409.7698 1417.3920 1438.1155 1472.9727 1485.4991 1495.9466 1506.1444 1757.2120 1786.0730 3052.1089 3076.2962 3086.3598 3104.6044 3126.1451 3147.4410 3158.7373 3185.9285 Zero-point correction (Hartree): 0.142342 isoprene4NO31OOZ.phcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91478029 Electronic state : 2-A Cartesian coordinates (Angs): O -3.189964 1.329726 -0.311855 O -1.945031 1.361946 0.053728 C -1.596194 0.230577 0.886781 C -1.136715 -0.918341 0.032061 C 0.074504 -1.453980 0.160963 C 1.133214 -0.987462 1.119541 O 1.594317 0.354122 0.851783 N 2.318886 0.474702 -0.321607 O 2.564634 -0.532906 -0.923574 O 2.615188 1.597325 -0.576675 H -0.820575 0.606730 1.547107 H -2.492228 -0.029559 1.450165 C -2.131834 -1.423174 -0.967418 H 0.345761 -2.285386 -0.477241 H 0.765174 -0.892259 2.138900 H 1.985114 -1.661467 1.119684 H -1.745126 -2.290821 -1.496685 H -3.068141 -1.690344 -0.474579 H -2.373185 -0.647229 -1.694928 Rotational constants (GHz): 1.7831100 0.6437700 0.5630700 Vibrational harmonic frequencies (cm-1): 13.1243 61.1326 68.4029 90.1387 115.7229 166.8620 207.8033 237.3447 255.7588 346.0141 384.1295 409.6567 498.1535 573.6933 613.2565 661.9118 726.7225 806.6555 822.5306 879.9186 928.8978 946.7543 975.3179 1007.7139 1023.2544 1068.6483 1090.6678 1137.9402 1224.7777 1263.3249 1307.1140 1322.7526 1358.6408 1374.9664 1402.9840 1419.5099 1425.2188 1473.1080 1485.6104 1490.4649 1505.4063 1759.1861 1765.0112 3063.9299 3095.3351 3115.8622 3121.1272 3157.8428 3163.9636 3178.7314 3198.1502 Zero-point correction (Hartree): 0.143049 isoprene4NO31OOZ.phcpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91462755 Electronic state : 2-A Cartesian coordinates (Angs): O -2.590633 -1.485602 0.434304 O -1.525456 -1.481051 -0.308217 C -1.384121 -0.223925 -1.002045 C -1.133827 0.936695 -0.069103 C -0.322777 0.871138 0.981381 C 0.499359 -0.320968 1.377393 O 1.202516 -0.893546 0.255707 N 2.207094 -0.086590 -0.244856 O 2.533038 0.867656 0.401775 O 2.635528 -0.467977 -1.289841 H -0.556307 -0.385499 -1.691917 H -2.304478 -0.069557 -1.563784 C -1.875757 2.187956 -0.429432 H -0.210862 1.751099 1.602209 H 1.215034 -0.064377 2.152765 H -0.110446 -1.157382 1.711820 H -1.613382 3.010512 0.231195 H -1.654442 2.486985 -1.456446 H -2.951982 2.013120 -0.370851 Rotational constants (GHz): 1.6693900 0.7678100 0.6674500 Vibrational harmonic frequencies (cm-1): 46.2883 52.8494 63.5224 83.5303 102.2474 183.6795 205.5886 235.9773 294.4310 344.1825 370.3781 416.0810 469.0799 567.2642 620.3763 670.5637 724.0838 813.2786 822.6375 876.3449 930.7178 949.3521 979.4205 1012.5111 1020.4561 1067.4495 1088.9070 1129.3656 1212.0690 1242.9458 1303.6947 1319.6267 1358.3937 1378.8599 1408.2432 1414.9048 1427.8880 1478.6841 1485.5528 1492.9915 1496.1114 1755.1590 1767.1757 3052.5518 3091.7026 3106.2223 3119.2662 3145.2365 3158.1902 3168.2389 3197.7870 Zero-point correction (Hartree): 0.142891 isoprene4NO31OOZ.phcpt ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90634055 Electronic state : 2-A Cartesian coordinates (Angs): O 0.593587 1.997222 1.174259 O 0.108779 1.579580 0.045013 C 1.116672 0.931470 -0.747937 C 1.649594 -0.355086 -0.173263 C 0.986501 -1.300003 0.482939 C -0.429597 -1.537466 0.915184 O -1.388230 -0.478327 0.881862 N -1.889387 -0.187133 -0.366377 O -2.777960 0.599807 -0.349083 O -1.385712 -0.742762 -1.307387 H 0.638731 0.761346 -1.713057 H 1.930021 1.646766 -0.866802 C 3.117139 -0.526496 -0.461477 H 1.583821 -2.155838 0.788244 H -0.827090 -2.388987 0.359663 H -0.431014 -1.798405 1.973039 H 3.478225 -1.501662 -0.144794 H 3.313476 -0.419117 -1.530837 H 3.693970 0.247148 0.049190 Rotational constants (GHz): 1.6602800 0.9011500 0.7556500 Vibrational harmonic frequencies (cm-1): 26.9195 39.2056 91.0880 101.8929 132.0465 195.8072 214.0915 232.5955 257.2787 351.8179 356.0692 394.8185 465.4372 563.5420 626.0495 679.7752 721.1403 819.7752 824.8138 843.7726 928.5309 955.3542 991.3820 1017.0894 1033.7670 1071.8384 1093.8519 1158.1236 1195.4711 1249.8239 1329.1296 1339.5353 1376.0380 1384.6791 1414.5046 1421.6150 1438.1967 1477.2018 1480.2119 1487.1991 1499.3387 1760.5854 1793.0462 3051.3051 3076.7358 3086.9558 3104.4399 3125.7859 3138.5694 3143.1890 3158.2016 Zero-point correction (Hartree): 0.142886 isoprene4NO31OOZ.phctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91412310 Electronic state : 2-A Cartesian coordinates (Angs): O -1.143703 2.021828 -1.016384 O -0.523540 1.560112 0.026828 C -1.401163 0.750318 0.836436 C -1.819265 -0.531218 0.160974 C -1.017474 -1.251395 -0.615624 C 0.416051 -0.940473 -0.924448 O 1.055343 -0.683943 0.344287 N 2.326324 -0.155827 0.244738 O 2.807870 -0.069888 -0.848771 O 2.791853 0.144130 1.299794 H -0.835055 0.559112 1.747346 H -2.272539 1.363267 1.063815 C -3.230521 -0.943187 0.452056 H -1.413410 -2.151762 -1.068002 H 0.911854 -1.783301 -1.400841 H 0.525150 -0.063464 -1.559806 H -3.463731 -1.906731 0.005732 H -3.398280 -1.013106 1.529194 H -3.926626 -0.195410 0.067021 Rotational constants (GHz): 1.8514100 0.7062500 0.6334700 Vibrational harmonic frequencies (cm-1): 31.9701 57.3070 72.4357 92.0760 103.5089 183.2237 200.9044 246.3713 276.2956 316.3860 330.9674 381.0699 469.2260 560.7944 618.8417 639.6434 772.0755 813.1903 823.5192 863.6937 949.4121 961.7234 982.7618 1015.2795 1055.9549 1072.0033 1087.8742 1128.0415 1211.0876 1243.1132 1275.8988 1321.9699 1358.1533 1375.6830 1410.2503 1416.2385 1436.4907 1472.7029 1483.8323 1493.1037 1518.2415 1756.4251 1770.1062 3053.0106 3092.1224 3101.4598 3106.5634 3146.9522 3149.7036 3158.0056 3197.1321 Zero-point correction (Hartree): 0.142738 isoprene4NO31OOZ.phmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91279772 Electronic state : 2-A Cartesian coordinates (Angs): O 2.156863 -1.685977 -0.955898 O 1.869940 -1.507902 0.297130 C 2.294500 -0.199751 0.746502 C 1.513695 0.902201 0.069140 C 0.207224 1.060054 0.258477 C -0.641291 0.203111 1.141694 O -1.482060 -0.699835 0.387693 N -2.575764 -0.104934 -0.206048 O -2.743989 1.069886 -0.019478 O -3.234327 -0.862848 -0.843243 H 2.145333 -0.226179 1.824180 H 3.358348 -0.117769 0.531962 C 2.304802 1.774985 -0.854951 H -0.308188 1.854135 -0.267816 H -0.055711 -0.490647 1.738099 H -1.272919 0.800934 1.795258 H 1.684014 2.543658 -1.308746 H 3.126845 2.258330 -0.322768 H 2.747631 1.161889 -1.642640 Rotational constants (GHz): 1.8329300 0.6162300 0.5360700 Vibrational harmonic frequencies (cm-1): 8.4048 38.7888 67.0879 91.6296 97.7922 164.0666 188.8089 220.2815 273.6588 351.2466 396.5741 440.1742 471.4673 509.3207 634.5264 659.4746 713.4412 812.5420 821.5286 914.0362 938.8737 951.5199 981.0991 997.5313 1032.7821 1072.9227 1087.8443 1143.7555 1227.1756 1238.1774 1308.6108 1321.2741 1347.8918 1380.8559 1401.5597 1414.7754 1424.1484 1481.8891 1487.9032 1493.6684 1504.9468 1757.0538 1770.2034 3053.0647 3102.2024 3108.5601 3114.5108 3155.3529 3158.1634 3173.1371 3198.2167 Zero-point correction (Hartree): 0.142851 isoprene4NO31OOZ.phpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91738398 Electronic state : 2-A Cartesian coordinates (Angs): O -3.338559 -0.981807 0.292870 O -2.183204 -1.364968 -0.156519 C -1.534035 -0.311766 -0.912077 C -1.141411 0.839979 -0.021165 C -0.154777 0.724468 0.861397 C 0.647122 -0.509791 1.109578 O 2.063548 -0.248441 0.994112 N 2.516750 -0.120965 -0.303326 O 1.751446 -0.379682 -1.191875 O 3.651265 0.229039 -0.373142 H -0.669266 -0.792800 -1.363486 H -2.233255 0.002170 -1.684457 C -1.950743 2.089993 -0.171549 H 0.094735 1.571251 1.491949 H 0.566324 -0.825981 2.148362 H 0.375311 -1.345038 0.470851 H -1.606777 2.874110 0.498903 H -1.897005 2.458043 -1.198093 H -3.000215 1.874573 0.038575 Rotational constants (GHz): 2.1474500 0.5736200 0.5412100 Vibrational harmonic frequencies (cm-1): 29.5473 59.8116 65.2432 86.8940 99.3913 171.1162 204.2098 235.4429 272.3784 348.5320 387.8812 433.4747 479.3737 525.6896 624.4787 649.9977 699.6419 821.1666 845.0148 869.7810 935.8373 959.4953 985.2397 997.4526 1055.4072 1067.5298 1079.9384 1140.8102 1225.1816 1242.1901 1299.7265 1319.1944 1343.4761 1378.9644 1399.1570 1414.3862 1425.4206 1481.2070 1482.0113 1496.0415 1513.2059 1757.9228 1773.1396 3055.8585 3107.2879 3111.7401 3112.7457 3155.9679 3164.8839 3169.0262 3179.6086 Zero-point correction (Hartree): 0.142930 isoprene4NO31OOZ.phptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91452029 Electronic state : 2-A Cartesian coordinates (Angs): O 3.165567 -1.446636 -0.588197 O 2.136520 -1.527582 0.198035 C 1.980756 -0.320599 0.984540 C 1.610231 0.857417 0.118968 C 0.418693 0.946218 -0.461740 C -0.661122 -0.078042 -0.379019 O -1.847118 0.647596 0.009956 N -2.993516 -0.121808 0.040653 O -2.885370 -1.286446 -0.223932 O -3.966228 0.495472 0.340091 H 1.206580 -0.572355 1.706454 H 2.923468 -0.153459 1.501834 C 2.683786 1.882004 -0.081226 H 0.198279 1.801435 -1.090706 H -0.838289 -0.545099 -1.348030 H -0.463022 -0.864796 0.345484 H 2.343354 2.700182 -0.711460 H 3.007457 2.290812 0.878069 H 3.555755 1.414716 -0.542977 Rotational constants (GHz): 2.2454000 0.4845600 0.4217200 Vibrational harmonic frequencies (cm-1): 17.3166 39.3909 60.1826 83.3418 111.1318 140.8749 202.1090 216.4896 272.1526 311.2799 347.2936 411.8468 476.6806 524.4141 613.8643 656.6870 746.7189 822.2785 854.7533 866.6074 947.6952 968.0695 984.0604 1014.2616 1067.0508 1072.2023 1082.2151 1146.6971 1222.0921 1237.9236 1277.7554 1315.1921 1345.3291 1377.4664 1399.2388 1415.5832 1435.9672 1482.3003 1491.0549 1498.2625 1517.7305 1759.0574 1777.0991 3054.6729 3092.1623 3103.1584 3111.3655 3148.1203 3155.5918 3159.7228 3183.8910 Zero-point correction (Hartree): 0.142655 isoprene4NO31OOZ.plmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91630766 Electronic state : 2-A Cartesian coordinates (Angs): O 1.901261 1.935963 -0.578151 O 2.768367 1.323544 0.164690 C 2.136309 0.281794 0.960428 C 1.704927 -0.858733 0.086823 C 0.492501 -0.928298 -0.452705 C -0.602026 0.074897 -0.320055 O -1.778361 -0.695500 0.012307 N -2.937893 0.048645 0.079793 O -2.850634 1.228909 -0.113769 O -3.901595 -0.603140 0.333920 H 2.917929 -0.022809 1.653873 H 1.321992 0.749145 1.506888 C 2.768248 -1.876365 -0.199712 H 0.258715 -1.768795 -1.097730 H -0.428132 0.824956 0.445204 H -0.773144 0.591461 -1.264682 H 2.413147 -2.645836 -0.880873 H 3.640419 -1.393082 -0.645499 H 3.102255 -2.353526 0.723622 Rotational constants (GHz): 2.1078500 0.5121600 0.4353800 Vibrational harmonic frequencies (cm-1): 32.2832 53.9645 59.6886 102.8627 115.6439 144.5880 202.5077 224.3338 273.6913 304.7252 318.7291 432.9109 483.0827 521.7183 636.0358 652.0657 746.4410 822.9331 845.1309 873.2067 931.3343 957.5374 1000.1439 1011.1828 1066.4225 1074.1052 1079.1910 1146.9697 1217.1409 1244.8023 1273.4158 1294.8778 1345.8446 1378.0727 1401.3754 1418.8738 1433.5000 1483.7376 1490.0727 1496.9258 1513.4564 1757.0522 1780.2035 3053.9204 3096.0370 3108.0803 3110.7316 3156.7136 3162.4511 3171.1206 3179.2840 Zero-point correction (Hartree): 0.142798 isoprene4NO31OOZ.pmcpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91531017 Electronic state : 2-A Cartesian coordinates (Angs): O 0.553304 1.866626 -0.441701 O 1.625513 1.695766 0.268453 C 1.603805 0.424348 0.970527 C 1.497966 -0.713782 0.000113 C 0.462159 -1.544707 -0.011331 C -0.733709 -1.484159 0.899375 O -1.388953 -0.203604 0.937983 N -1.998372 0.155568 -0.254151 O -1.966246 -0.642019 -1.148669 O -2.497496 1.232290 -0.217879 H 2.560569 0.409927 1.492676 H 0.786184 0.465175 1.684762 C 2.627405 -0.821014 -0.979297 H 0.445790 -2.340044 -0.746369 H -1.460049 -2.244856 0.625355 H -0.464492 -1.623235 1.945502 H 2.495768 -1.672215 -1.642740 H 2.689400 0.084540 -1.584908 H 3.580701 -0.924858 -0.457052 Rotational constants (GHz): 1.6260900 0.8869700 0.7189600 Vibrational harmonic frequencies (cm-1): 28.0694 71.3303 80.8123 93.8263 110.7421 167.5177 210.5979 235.2719 250.1866 335.5993 388.7881 404.5090 457.4287 575.0599 635.6070 662.5627 736.8444 813.9214 826.1778 866.3241 926.1294 939.2282 978.6241 1000.3681 1026.6254 1071.0931 1094.5487 1139.8986 1216.0594 1249.0331 1301.8741 1314.1374 1362.0996 1378.0879 1406.7349 1419.6230 1428.9394 1479.4247 1492.5386 1496.3858 1498.9487 1767.8763 1776.8739 3058.5010 3097.9634 3103.5027 3115.1621 3152.9972 3157.6694 3168.6422 3193.7463 Zero-point correction (Hartree): 0.142988 isoprene4NO31OOZ.pmctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91579849 Electronic state : 2-A Cartesian coordinates (Angs): O 2.821894 -1.454930 0.926382 O 2.590301 -1.366321 -0.347822 C 1.354957 -0.659473 -0.601046 C 1.445067 0.768056 -0.147515 C 0.440461 1.358563 0.491325 C -0.831403 0.675285 0.887840 O -1.540350 0.382561 -0.341332 N -2.768688 -0.225318 -0.152826 O -3.120340 -0.424484 0.975991 O -3.328861 -0.478329 -1.172451 H 1.233371 -0.715413 -1.683283 H 0.555411 -1.216725 -0.118694 C 2.706306 1.488596 -0.512510 H 0.523140 2.409597 0.737145 H -0.655054 -0.259828 1.418909 H -1.453730 1.313634 1.508753 H 2.645905 2.540129 -0.243334 H 3.559751 1.043453 -0.000240 H 2.898540 1.408240 -1.584185 Rotational constants (GHz): 2.0712900 0.5174300 0.4813100 Vibrational harmonic frequencies (cm-1): 15.6192 39.7218 59.8660 94.8888 105.1338 145.1522 182.2422 256.6531 275.0241 291.3942 338.0168 416.3341 465.5889 577.0774 600.7572 640.4655 755.0092 810.1367 822.6995 867.3966 947.1823 955.3358 992.4701 1006.3817 1059.4194 1062.5664 1097.8261 1131.0540 1225.0391 1249.1656 1277.4534 1315.0384 1355.4080 1373.2269 1404.9780 1419.9114 1434.8231 1470.9380 1484.5432 1493.7442 1527.6452 1757.3184 1767.9617 3062.9437 3093.9106 3096.3333 3121.5738 3156.6965 3157.6435 3160.6359 3198.7520 Zero-point correction (Hartree): 0.142652 isoprene4NO31OOZ.pmmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91733465 Electronic state : 2-A Cartesian coordinates (Angs): O -2.803934 -1.389951 -0.640088 O -2.870515 -0.770242 0.497550 C -1.557133 -0.312756 0.915071 C -1.113642 0.834881 0.054139 C -0.129410 0.712002 -0.830757 C 0.624676 -0.559213 -1.093331 O 1.482372 -0.950428 0.003719 N 2.557776 -0.108685 0.206279 O 2.729283 0.772558 -0.589049 O 3.195198 -0.382914 1.173602 H -1.704391 0.003261 1.947252 H -0.889582 -1.168935 0.886767 C -1.871881 2.111191 0.254478 H 0.162066 1.575815 -1.414719 H -0.043174 -1.414086 -1.171860 H 1.220721 -0.485671 -1.998286 H -1.544304 2.881029 -0.439799 H -2.940284 1.940509 0.109589 H -1.740371 2.480042 1.273628 Rotational constants (GHz): 2.0240900 0.5855600 0.5371100 Vibrational harmonic frequencies (cm-1): 35.8301 46.3715 67.1382 90.4664 102.7491 164.9381 194.9394 235.1373 257.9045 349.4094 392.7305 429.8341 474.0803 569.9061 623.7233 666.4732 735.0779 811.3154 822.6059 889.5281 933.6423 939.8021 978.8366 1000.3398 1019.9439 1070.5189 1095.6189 1138.5597 1219.2247 1254.1765 1302.8894 1314.4116 1355.3552 1375.2613 1400.1749 1418.0084 1424.1877 1481.0369 1489.9140 1496.8876 1515.9626 1758.0446 1769.2704 3057.5568 3106.1024 3112.7135 3119.3919 3158.3612 3170.0173 3176.1341 3200.5795 Zero-point correction (Hartree): 0.143099 isoprene4NO31OOZ.pmmpc ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04901372 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93924332 T1 diagnostic: 0.024036 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90440627 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91586758 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91140858 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92086099 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68805918 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67974149 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91907981 Electronic state : 2-A Cartesian coordinates (Angs): O 2.356227 -1.727746 0.431132 O 2.715046 -0.902957 -0.501119 C 1.585841 -0.112873 -0.970245 C 1.179308 0.888268 0.071022 C 0.206678 0.652360 0.945489 C -0.603554 -0.595670 1.065678 O -2.016873 -0.311845 0.948604 N -2.444810 -0.077053 -0.341445 O -1.665465 -0.270798 -1.234581 O -3.575223 0.288792 -0.403682 H 1.969453 0.381023 -1.861163 H 0.793050 -0.801597 -1.243946 C 1.986213 2.151016 0.088504 H -0.031927 1.418642 1.676249 H -0.322380 -1.376562 0.368863 H -0.540818 -0.996672 2.075762 H 1.683734 2.809796 0.898933 H 3.046339 1.916578 0.207052 H 1.879602 2.685983 -0.857151 Rotational constants (GHz): 1.9209200 0.6133900 0.5693800 Vibrational harmonic frequencies (cm-1): 49.9823 60.2740 71.2611 90.2338 109.1587 181.3500 208.4955 235.5910 259.5674 350.7333 391.6175 454.3100 485.4286 530.5201 636.6805 648.2706 701.5664 821.4003 836.8682 879.8245 931.6089 939.7709 994.8160 999.8181 1049.6263 1071.5721 1079.8084 1142.7102 1219.0436 1250.7344 1291.9127 1303.3264 1346.8323 1378.1733 1398.8394 1417.5321 1423.6239 1482.3353 1485.9213 1495.6636 1521.3991 1755.6100 1776.5943 3054.8228 3109.3939 3114.0158 3120.3205 3156.2519 3167.5377 3183.1872 3198.6748 Zero-point correction (Hartree): 0.143216 isoprene4NO31OOZ.pmmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91588890 Electronic state : 2-A Cartesian coordinates (Angs): O 2.219034 1.919465 -0.568000 O 2.587387 1.309416 0.516202 C 1.580501 0.353868 0.939007 C 1.556623 -0.824585 0.010757 C 0.527431 -1.068237 -0.793799 C -0.687478 -0.202069 -0.917576 O -1.559394 -0.570935 0.179193 N -2.778471 0.081524 0.172784 O -2.986788 0.857890 -0.716815 O -3.480169 -0.224739 1.084860 H 1.900850 0.056728 1.937071 H 0.634067 0.882825 1.002317 C 2.773698 -1.696260 0.057203 H 0.552534 -1.954608 -1.416066 H -0.453778 0.858118 -0.847407 H -1.207450 -0.382043 -1.854879 H 2.713100 -2.502397 -0.669784 H 3.667649 -1.105177 -0.149618 H 2.897125 -2.129197 1.051797 Rotational constants (GHz): 1.9605100 0.5359100 0.4838100 Vibrational harmonic frequencies (cm-1): 12.1342 30.5643 59.6367 91.1064 99.1931 137.5673 181.3244 233.7242 278.2797 312.0983 342.9239 421.0267 475.3728 572.7662 604.4603 647.2344 749.1656 821.2560 826.1944 883.7233 938.6307 956.3609 993.7960 1003.5733 1062.2169 1066.6296 1091.4958 1140.9048 1219.3022 1248.2797 1278.9148 1308.2425 1354.9361 1372.8132 1402.2011 1418.4838 1433.2677 1480.4886 1490.1748 1497.8886 1538.2187 1756.6028 1774.9735 3058.4374 3105.5308 3111.1191 3114.4328 3158.5040 3160.7187 3173.2756 3192.0250 Zero-point correction (Hartree): 0.142801 isoprene4NO31OOZ.pmpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91582196 Electronic state : 2-A Cartesian coordinates (Angs): O 2.061676 -1.786408 0.452291 O 2.589874 -1.047503 -0.475895 C 1.643444 -0.077338 -0.973494 C 1.232210 0.892449 0.100698 C 0.031754 1.463944 0.122922 C -1.084001 1.252315 -0.846721 O -2.275220 0.784307 -0.179821 N -2.249557 -0.559653 0.154632 O -1.353336 -1.225227 -0.282125 O -3.163131 -0.886988 0.841984 H 2.191521 0.426768 -1.770673 H 0.801886 -0.630536 -1.382065 C 2.283986 1.225648 1.116495 H -0.184258 2.180293 0.908308 H -1.423665 2.200851 -1.259893 H -0.841392 0.583672 -1.666595 H 1.953759 2.033787 1.763978 H 2.512958 0.353654 1.728936 H 3.212827 1.521527 0.624719 Rotational constants (GHz): 1.8008100 0.6769600 0.5725600 Vibrational harmonic frequencies (cm-1): 30.2614 63.0638 74.8125 92.5705 125.4316 171.4762 206.3196 224.2625 279.4613 358.5170 386.6228 413.9620 474.9101 530.6065 614.0385 658.8041 699.7553 789.2321 820.3251 884.2643 929.7322 955.4428 988.9411 1010.3552 1048.4801 1063.7584 1101.2070 1128.9853 1228.2917 1245.6901 1309.2887 1318.5877 1350.6083 1377.9051 1400.7529 1419.3883 1424.5518 1471.4482 1482.3949 1495.2483 1497.4371 1763.9215 1772.2260 3063.2649 3088.3068 3109.9594 3124.2905 3159.4606 3162.0363 3168.6977 3180.9976 Zero-point correction (Hartree): 0.142933 isoprene4NO31OOZ.pmptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91478434 Electronic state : 2-A Cartesian coordinates (Angs): O 1.558857 -1.928037 0.769935 O 2.603857 -1.449958 0.167544 C 2.219413 -0.470576 -0.832413 C 1.777068 0.800679 -0.168859 C 0.506484 1.182108 -0.101065 C -0.678503 0.457804 -0.648731 O -1.654343 0.499024 0.412762 N -2.864895 -0.074279 0.082155 O -2.972420 -0.546965 -1.015440 O -3.666582 -0.020454 0.959902 H 3.130052 -0.313714 -1.409600 H 1.465066 -0.933810 -1.460561 C 2.886042 1.603082 0.444036 H 0.271823 2.117163 0.396566 H -1.096431 0.963394 -1.520159 H -0.474675 -0.579497 -0.896682 H 2.503724 2.471441 0.974863 H 3.449516 0.986087 1.146538 H 3.587201 1.941425 -0.321479 Rotational constants (GHz): 2.0254000 0.5147400 0.4628900 Vibrational harmonic frequencies (cm-1): 2.1788 35.3734 65.1095 88.1689 107.7787 140.6305 182.3654 230.6406 261.3503 290.1553 336.3636 415.9178 482.4134 516.6366 633.3694 662.9406 750.2271 812.9000 824.0432 887.6899 939.0815 958.4419 995.9650 1016.6006 1066.9205 1077.1858 1086.4165 1144.9015 1216.3005 1249.5136 1288.9419 1304.0471 1349.0433 1378.4786 1397.3656 1418.8538 1437.8973 1482.6680 1493.6303 1502.2867 1505.9065 1758.2775 1784.6054 3056.1603 3083.2201 3105.5219 3111.1378 3157.9469 3160.7861 3175.2213 3181.3086 Zero-point correction (Hartree): 0.142638 isoprene4NO31OOZ.ppmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91416272 Electronic state : 2-A Cartesian coordinates (Angs): O 4.103616 -0.410827 -0.449151 O 2.953386 -1.012436 -0.455384 C 2.107297 -0.579260 0.636106 C 1.251808 0.577783 0.202649 C -0.071164 0.607483 0.346837 C -0.948159 -0.460771 0.913098 O -1.921030 -0.918527 -0.052512 N -3.002851 -0.077184 -0.230608 O -3.054490 0.917032 0.439999 O -3.767946 -0.468084 -1.052393 H 1.538916 -1.462739 0.908689 H 2.772557 -0.294688 1.451229 C 2.004463 1.741981 -0.371133 H -0.595840 1.508055 0.048329 H -0.418690 -1.377328 1.150959 H -1.474916 -0.117145 1.801247 H 1.331676 2.566287 -0.594095 H 2.771781 2.084917 0.324970 H 2.520716 1.452366 -1.286876 Rotational constants (GHz): 2.8609700 0.4262200 0.4039500 Vibrational harmonic frequencies (cm-1): 14.5422 46.0416 68.8933 85.6794 115.5184 167.5531 195.9074 215.3908 273.8333 363.9926 382.7545 422.9098 485.1444 521.9022 613.3977 666.5892 707.5285 793.1236 819.5944 897.9446 929.0376 957.3557 981.3687 1014.7715 1033.8539 1069.8155 1093.4963 1138.4165 1224.8813 1260.6924 1313.8054 1320.7917 1348.5106 1381.1418 1402.9871 1422.8137 1425.1492 1468.0460 1482.2652 1493.7594 1496.9395 1760.5147 1769.5537 3064.9763 3095.1844 3113.8635 3122.7726 3160.0775 3168.1295 3182.1363 3192.4903 Zero-point correction (Hartree): 0.142950 isoprene4NO31OOZ.ppmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91637656 Electronic state : 2-A Cartesian coordinates (Angs): O 3.439984 -1.107997 -0.053808 O 2.159745 -1.281663 0.072660 C 1.542544 -0.225337 0.843241 C 1.089106 0.883789 -0.066100 C -0.114193 1.444977 0.024303 C -1.211130 1.098074 0.976652 O -2.395602 0.667699 0.271094 N -2.325528 -0.622658 -0.223474 O -1.393938 -1.299210 0.114260 O -3.238827 -0.903121 -0.931007 H 0.720917 -0.709866 1.360009 H 2.295123 0.124945 1.549800 C 2.102430 1.355213 -1.065963 H -0.352936 2.257318 -0.654064 H -0.943527 0.354123 1.719453 H -1.574476 1.987069 1.489340 H 1.725649 2.206678 -1.627214 H 3.031544 1.636368 -0.567537 H 2.352964 0.556007 -1.763872 Rotational constants (GHz): 1.9977800 0.6041900 0.5273800 Vibrational harmonic frequencies (cm-1): 23.2813 66.4534 78.0328 93.3315 118.9107 175.3266 212.0676 226.5375 277.9643 357.8100 387.5615 418.4448 491.9684 538.4274 606.4471 659.4469 699.6961 788.8727 821.3451 889.2275 931.3751 958.3885 979.9179 1010.8572 1048.0163 1063.6260 1089.2232 1134.1421 1227.2875 1261.3748 1307.7204 1321.6893 1350.3683 1378.2606 1402.8700 1420.8830 1423.6733 1462.8907 1480.4991 1493.5849 1500.7654 1761.9199 1767.5445 3066.5230 3094.0175 3113.5481 3124.9894 3160.0876 3166.8697 3178.4598 3191.5436 Zero-point correction (Hartree): 0.143078 isoprene4NO31OOZ.ppmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91451297 Electronic state : 2-A Cartesian coordinates (Angs): O 4.022765 -0.930100 -0.393367 O 2.765228 -1.195222 -0.576413 C 1.945229 -0.721294 0.517602 C 1.467934 0.676683 0.242260 C 0.190988 1.040690 0.322255 C -0.979233 0.184324 0.671096 O -1.943770 0.423049 -0.375903 N -3.152847 -0.215673 -0.181152 O -3.261928 -0.907795 0.792940 O -3.948126 0.011469 -1.036124 H 1.140881 -1.446153 0.593142 H 2.567699 -0.757078 1.411655 C 2.546749 1.666215 -0.085689 H -0.057443 2.081666 0.145930 H -0.759292 -0.878406 0.713730 H -1.421571 0.484361 1.621447 H 2.133598 2.664627 -0.205781 H 3.303816 1.684535 0.700041 H 3.058897 1.385253 -1.006307 Rotational constants (GHz): 2.7031000 0.4037200 0.3805400 Vibrational harmonic frequencies (cm-1): 25.4642 45.6787 60.3499 97.8788 116.9988 137.8881 203.2905 236.2049 275.9391 286.2973 337.2641 405.6934 492.1234 529.6884 614.4710 649.3246 747.9870 803.9930 822.8138 884.8170 947.0534 963.7612 989.1910 1018.8063 1059.8337 1072.8309 1089.8402 1139.9463 1220.9432 1259.6420 1283.6940 1321.8109 1349.1837 1379.0104 1400.3061 1423.4123 1435.7165 1470.9417 1483.8280 1495.3415 1512.4094 1759.5660 1776.0203 3065.6740 3089.3667 3097.3596 3123.7633 3154.8171 3160.4918 3178.4524 3183.8646 Zero-point correction (Hartree): 0.142798 isoprene4NO31OOZ.pppmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91751877 Electronic state : 2-A Cartesian coordinates (Angs): O -3.648031 -0.881007 -0.143282 O -2.711892 -0.749973 0.746524 C -1.392315 -0.714083 0.150948 C -1.016405 0.701986 -0.184218 C 0.078648 1.297325 0.283040 C 1.088979 0.734736 1.227836 O 2.377348 0.577796 0.588037 N 2.461543 -0.499102 -0.271068 O 1.546926 -1.277903 -0.282645 O 3.470461 -0.522164 -0.899489 H -0.740420 -1.177120 0.882025 H -1.431255 -1.326952 -0.748975 C -1.951689 1.404473 -1.121963 H 0.294951 2.305345 -0.054904 H 1.325526 1.452178 2.011151 H 0.800167 -0.203660 1.688399 H -1.578681 2.393692 -1.376363 H -2.081772 0.823519 -2.036326 H -2.941121 1.506103 -0.674539 Rotational constants (GHz): 2.2785200 0.5420600 0.5076300 Vibrational harmonic frequencies (cm-1): 31.8252 64.4779 83.6207 91.5847 112.2718 168.8519 223.1524 232.8991 261.3205 341.0946 388.6805 452.4026 504.9990 531.2256 607.6319 644.1620 699.8323 815.3483 825.1400 881.6101 934.9536 948.0604 988.1278 1006.0065 1043.4462 1064.2373 1086.2286 1136.2575 1223.8566 1258.5206 1304.2428 1317.4605 1349.7689 1374.5831 1398.1811 1421.6789 1422.8201 1471.7041 1483.6594 1492.2446 1502.7839 1757.9720 1766.5852 3065.4607 3107.4048 3119.0157 3123.4015 3158.1852 3169.4095 3184.3248 3205.5280 Zero-point correction (Hartree): 0.143179 isoprene4NO31OOZ.ppppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91620936 Electronic state : 2-A Cartesian coordinates (Angs): O -3.630531 -0.842771 -0.485642 O -2.801260 -0.854217 0.513339 C -1.426394 -0.734702 0.080341 C -1.025126 0.712332 0.003522 C 0.091429 1.158963 0.573488 C 1.038581 0.317720 1.377107 O 1.646998 -0.745155 0.608798 N 2.539289 -0.304015 -0.351629 O 2.802138 0.865454 -0.366552 O 2.943040 -1.176329 -1.053079 H -0.851231 -1.299823 0.808598 H -1.357406 -1.215642 -0.895403 C -1.925273 1.601109 -0.799341 H 0.370637 2.195588 0.435233 H 1.820920 0.921526 1.827337 H 0.532706 -0.243278 2.160748 H -1.520526 2.608553 -0.857982 H -2.052883 1.207099 -1.808800 H -2.919621 1.645703 -0.353943 Rotational constants (GHz): 2.1835600 0.5412100 0.5063500 Vibrational harmonic frequencies (cm-1): 22.2133 58.3281 71.4661 83.0422 110.9471 164.0315 187.1631 238.4500 264.3062 345.1077 374.1426 422.5552 495.9522 563.6649 605.1303 663.5032 734.2343 796.3601 821.3865 878.6242 929.5634 950.1277 971.9054 1007.2376 1019.7577 1065.0715 1093.4590 1132.8948 1225.6166 1261.0352 1305.5170 1317.9019 1355.8436 1374.1079 1399.6634 1419.6237 1426.0475 1466.3737 1480.8572 1489.2571 1505.6633 1756.9598 1762.8442 3066.2415 3097.3675 3112.2894 3124.0153 3159.9072 3164.4181 3170.9765 3201.0119 Zero-point correction (Hartree): 0.142873 isoprene4NO31OOZ.ppptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91515570 Electronic state : 2-A Cartesian coordinates (Angs): O 3.522960 -1.396375 0.074831 O 2.522202 -1.173783 -0.722073 C 1.354569 -0.708460 -0.008579 C 1.366501 0.789787 0.108654 C 0.284687 1.513950 -0.165123 C -1.014278 0.956807 -0.660295 O -1.578422 0.196905 0.436076 N -2.813081 -0.362567 0.157606 O -3.281655 -0.156865 -0.926991 O -3.256737 -0.995457 1.062630 H 0.508573 -1.082245 -0.579446 H 1.371570 -1.177820 0.975027 C 2.636051 1.403260 0.613123 H 0.317692 2.583039 0.002167 H -1.709240 1.745383 -0.935315 H -0.891617 0.292646 -1.515259 H 2.523994 2.478022 0.734060 H 2.920475 0.961939 1.569563 H 3.458160 1.209543 -0.076507 Rotational constants (GHz): 2.2024300 0.4915900 0.4452600 Vibrational harmonic frequencies (cm-1): 23.9438 51.4076 65.9793 96.2252 115.2899 141.7468 204.5710 252.5227 274.1902 282.0399 338.9755 402.2706 492.5147 574.3108 598.5778 633.7715 754.7202 807.1182 822.5476 869.4719 951.7600 953.6507 980.7554 1013.8706 1059.3407 1062.9233 1090.9259 1131.8511 1226.9530 1255.4146 1282.7097 1314.6483 1355.4066 1371.1506 1401.4038 1421.4647 1435.0138 1465.0414 1480.4302 1491.5095 1526.9392 1756.9125 1762.9813 3066.5044 3094.7004 3097.8163 3124.8922 3155.7180 3159.4880 3167.0517 3197.7912 Zero-point correction (Hartree): 0.142748 isoprene4NO31OOZ.tlcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91371421 Electronic state : 2-A Cartesian coordinates (Angs): O -2.010312 -2.360026 -0.050473 O -1.743427 -1.177247 0.408647 C -1.536514 -0.231666 -0.665522 C -1.136678 1.097526 -0.081033 C -0.221263 1.225933 0.874669 C 0.591755 0.111667 1.470513 O 1.120499 -0.776430 0.466592 N 2.092184 -0.201740 -0.333115 O 2.374217 -0.869958 -1.278239 O 2.534085 0.860607 0.000884 H -0.777783 -0.651278 -1.326146 H -2.479388 -0.155506 -1.206032 C -1.845171 2.281315 -0.668426 H -0.002033 2.218995 1.247133 H 1.410488 0.502191 2.067837 H -0.007672 -0.564322 2.075156 H -1.483274 3.213396 -0.241549 H -1.698451 2.318575 -1.750065 H -2.920443 2.205902 -0.495023 Rotational constants (GHz): 1.3928400 0.8472000 0.6590000 Vibrational harmonic frequencies (cm-1): 37.1268 56.5023 65.7913 85.9818 109.5177 172.5984 197.0780 227.5440 274.9749 321.5250 372.8047 413.8077 482.1983 539.5919 588.4829 670.8272 727.1019 823.0279 830.9132 885.7746 930.0566 969.4163 982.1493 1020.1047 1025.5988 1078.2018 1084.1391 1128.2140 1212.2472 1255.6550 1286.7688 1306.5602 1357.7912 1378.9132 1415.4588 1420.9298 1429.8306 1482.7006 1492.1465 1494.1451 1499.9502 1756.7267 1766.5734 3054.3892 3086.4047 3107.7380 3122.3331 3137.7455 3158.1887 3170.2621 3194.1211 Zero-point correction (Hartree): 0.142815 isoprene4NO31OOZ.tlctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91304072 Electronic state : 2-A Cartesian coordinates (Angs): O -0.418885 2.120471 -0.426432 O 0.623894 1.437637 -0.787125 C 1.454302 1.056419 0.333815 C 1.997831 -0.330971 0.112724 C 1.251939 -1.334619 -0.338807 C -0.214098 -1.269006 -0.652170 O -0.844621 -0.654176 0.489888 N -2.169443 -0.307292 0.293319 O -2.670510 -0.608610 -0.752305 O -2.648001 0.252116 1.227945 H 2.264608 1.784822 0.380861 H 0.841524 1.129786 1.230326 C 3.446265 -0.504429 0.457319 H 1.721903 -2.299429 -0.483337 H -0.424621 -0.673197 -1.537517 H -0.633823 -2.263355 -0.789543 H 3.765116 -1.535945 0.329015 H 4.067302 0.138185 -0.169826 H 3.631641 -0.213694 1.493726 Rotational constants (GHz): 1.9071000 0.7557800 0.6343400 Vibrational harmonic frequencies (cm-1): 36.1660 46.4532 77.6508 87.3189 98.1862 178.1986 206.0119 234.6372 272.2017 310.9108 317.3303 378.3209 500.0764 525.7372 602.4299 629.1629 772.1274 818.0881 832.1336 871.3709 944.9833 955.5268 989.6617 1023.0600 1057.5345 1074.5674 1087.9368 1123.5833 1211.7184 1245.5926 1278.3080 1307.0199 1355.0570 1374.2164 1410.6569 1419.5495 1436.3016 1478.0394 1486.0369 1494.5884 1517.5073 1760.5191 1769.0002 3053.1841 3083.1813 3104.1849 3106.2248 3145.7904 3152.7738 3156.8846 3194.7668 Zero-point correction (Hartree): 0.142596 isoprene4NO31OOZ.tlmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91410842 Electronic state : 2-A Cartesian coordinates (Angs): O 3.378306 -1.832371 0.131138 O 2.524786 -0.918958 0.475462 C 2.255045 -0.010156 -0.626082 C 1.294938 1.043186 -0.144865 C 0.053220 0.737454 0.216931 C -0.531427 -0.637127 0.198223 O -1.731781 -0.697407 -0.603699 N -2.860603 -0.181344 0.001463 O -2.753754 0.234385 1.122330 O -3.824453 -0.221621 -0.694477 H 3.209909 0.414195 -0.929582 H 1.855628 -0.610636 -1.443118 C 1.840704 2.435910 -0.056497 H -0.596991 1.519865 0.590738 H 0.112211 -1.362801 -0.291042 H -0.757328 -0.992264 1.201751 H 1.088943 3.136642 0.298378 H 2.695271 2.465094 0.622809 H 2.196875 2.771483 -1.032478 Rotational constants (GHz): 2.0087700 0.5026100 0.4367400 Vibrational harmonic frequencies (cm-1): 4.7027 41.9701 67.5616 75.6865 95.3694 157.1035 176.7866 222.5827 253.7978 328.8833 391.1373 414.0958 471.6171 528.1492 571.5302 656.8859 707.3265 820.3121 848.1294 893.3826 932.3779 976.6655 999.7980 1008.2675 1034.5288 1076.8165 1082.9636 1137.9873 1215.6270 1255.1742 1277.5584 1313.1652 1339.3338 1381.8953 1409.0291 1420.5258 1426.0060 1480.6747 1484.5643 1494.4310 1514.8090 1759.0230 1773.4133 3053.7565 3090.2577 3107.5306 3114.5583 3147.1741 3157.5038 3170.7782 3192.8027 Zero-point correction (Hartree): 0.142513 isoprene4NO31OOZ.tlmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91659904 Electronic state : 2-A Cartesian coordinates (Angs): O 2.934735 -1.979030 -0.104730 O 2.333781 -0.938474 0.381999 C 1.689942 -0.162763 -0.666466 C 1.110255 1.074509 -0.039060 C 0.073037 1.004539 0.788228 C -0.621776 -0.251197 1.200522 O -2.045090 -0.157696 0.975383 N -2.423207 -0.283976 -0.347315 O -1.579085 -0.590967 -1.143558 O -3.580255 -0.074909 -0.526723 H 2.455615 0.071128 -1.403152 H 0.928134 -0.796445 -1.118315 C 1.791491 2.365640 -0.373305 H -0.313783 1.914074 1.235634 H -0.232218 -1.144064 0.720881 H -0.577063 -0.387491 2.279821 H 1.318549 3.208852 0.124345 H 2.841439 2.326246 -0.075671 H 1.771385 2.539782 -1.450821 Rotational constants (GHz): 1.7155200 0.6156600 0.5391600 Vibrational harmonic frequencies (cm-1): 35.2869 57.4990 65.5526 87.2612 95.1382 167.9219 190.8519 231.7342 255.6738 342.3039 373.3042 427.2013 476.8961 537.5179 573.9918 650.3519 700.9688 821.6299 843.3962 893.4351 934.9740 977.9778 995.6516 1003.7102 1052.2504 1069.9330 1080.1325 1133.7794 1214.9993 1255.7220 1280.3278 1309.0841 1339.6567 1378.9448 1407.1564 1419.4543 1428.0265 1482.6933 1484.4777 1494.3125 1517.2270 1759.1934 1775.8751 3054.6223 3098.9278 3109.1444 3113.9988 3155.0631 3157.1390 3168.5371 3181.7502 Zero-point correction (Hartree): 0.142756 isoprene4NO31OOZ.tlmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91403983 Electronic state : 2-A Cartesian coordinates (Angs): O -2.630881 2.395361 0.087764 O -2.162507 1.274092 -0.364634 C -2.143478 0.256714 0.672116 C -1.654627 -1.026775 0.060275 C -0.416264 -1.141024 -0.406136 C 0.607562 -0.056407 -0.401076 O 1.812958 -0.679398 0.089339 N 2.919427 0.147252 0.077918 O 3.909452 -0.387986 0.465460 O 2.764558 1.273082 -0.303994 H -1.494658 0.624390 1.466898 H -3.159455 0.169068 1.051693 C -2.657651 -2.135729 -0.034874 H -0.103728 -2.071626 -0.866458 H 0.790950 0.324043 -1.406170 H 0.347056 0.784060 0.238789 H -2.226489 -3.025481 -0.487309 H -3.035610 -2.397101 0.955418 H -3.515939 -1.819994 -0.631595 Rotational constants (GHz): 1.7738400 0.5224700 0.4199500 Vibrational harmonic frequencies (cm-1): 21.2934 40.5795 60.2374 82.0011 101.2692 144.2222 175.8238 209.5249 270.0506 288.6803 327.9389 392.0847 478.7522 529.9642 569.3300 649.9098 750.3007 822.0327 849.9816 886.1545 952.8755 980.3224 1005.9100 1012.6680 1063.8163 1074.9970 1081.0321 1137.5556 1213.7077 1249.3940 1277.7869 1283.5216 1339.7147 1377.0152 1408.2130 1419.7624 1436.5119 1483.7666 1492.0119 1498.4249 1515.9087 1759.5116 1778.3688 3054.3728 3089.5767 3091.3055 3108.3322 3145.8920 3148.2315 3156.3591 3185.6066 Zero-point correction (Hartree): 0.142323 isoprene4NO31OOZ.tlppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91254216 Electronic state : 2-A Cartesian coordinates (Angs): O -2.710454 -2.209971 -0.142978 O -1.930317 -1.203134 -0.385331 C -2.330787 -0.039007 0.383709 C -1.401813 1.097201 0.044505 C -0.103658 1.055051 0.328425 C 0.587540 -0.073812 1.023667 O 1.450523 -0.818233 0.135233 N 2.639506 -0.189573 -0.171295 O 2.857943 0.875564 0.339707 O 3.317746 -0.810180 -0.925604 H -3.360171 0.184754 0.110401 H -2.299041 -0.324046 1.434671 C -2.031693 2.261231 -0.657776 H 0.524589 1.890878 0.045024 H 1.177973 0.278666 1.866901 H -0.101915 -0.842801 1.359309 H -1.301977 3.036081 -0.879333 H -2.489939 1.931627 -1.592655 H -2.827120 2.695491 -0.048651 Rotational constants (GHz): 1.6899000 0.6001500 0.4857100 Vibrational harmonic frequencies (cm-1): 11.6216 44.6663 66.2676 71.4929 97.2629 165.0335 174.3431 222.8765 243.6417 331.5421 398.4466 438.4657 473.9573 503.0580 592.4381 655.8539 712.1621 820.7527 837.8543 914.1525 935.6548 966.2081 992.0316 1011.0977 1034.4730 1080.6170 1082.0052 1138.2019 1218.0157 1257.2993 1277.4292 1318.7621 1347.0985 1381.3520 1410.1839 1420.2238 1427.1092 1483.6761 1490.5239 1494.2928 1512.7319 1756.9622 1771.0990 3053.2993 3092.3530 3106.8479 3113.7775 3145.8555 3158.2385 3174.6000 3197.5926 Zero-point correction (Hartree): 0.142671 isoprene4NO31OOZ.tlptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91260140 Electronic state : 2-A Cartesian coordinates (Angs): O 1.780243 2.652469 -0.200621 O 1.493598 1.412130 -0.446654 C 2.162106 0.527826 0.490976 C 1.832824 -0.892168 0.111769 C 0.597013 -1.371896 0.196942 C -0.589750 -0.620407 0.700916 O -1.513252 -0.581378 -0.407005 N -2.721777 0.016103 -0.106513 O -2.865614 0.444657 1.004745 O -3.482330 0.025448 -1.021413 H 3.228620 0.730267 0.414753 H 1.819897 0.801100 1.488018 C 2.977924 -1.710731 -0.401233 H 0.403177 -2.390311 -0.120409 H -1.067252 -1.141867 1.530555 H -0.359128 0.396934 1.005845 H 2.661265 -2.714320 -0.674475 H 3.417777 -1.230300 -1.277743 H 3.766218 -1.786572 0.350409 Rotational constants (GHz): 1.6467700 0.5810500 0.4771400 Vibrational harmonic frequencies (cm-1): 13.1355 42.8710 62.9942 80.8407 95.5762 134.4661 192.6458 215.2228 267.9444 291.3951 327.8785 412.8954 477.5239 511.2843 592.5177 640.4356 750.7050 821.3685 841.3169 904.0953 953.0334 974.8801 1000.8865 1011.0660 1070.7790 1075.1156 1081.7043 1141.3483 1215.3060 1252.1884 1277.9436 1288.7992 1345.5970 1377.4385 1409.0972 1420.2220 1438.4054 1483.9139 1493.9186 1510.2495 1513.2792 1759.8246 1778.5542 3053.7694 3090.4049 3095.6244 3107.5041 3148.5853 3157.6805 3159.0658 3186.1625 Zero-point correction (Hartree): 0.142498 isoprene4NO31OOZ.tpmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91376738 Electronic state : 2-A Cartesian coordinates (Angs): O 3.993769 -1.364930 -0.189202 O 3.030659 -0.575039 -0.547423 C 2.192087 -0.227804 0.583042 C 1.218750 0.815230 0.125431 C -0.099379 0.711446 0.270760 C -0.858278 -0.432452 0.859953 O -1.833165 -0.953602 -0.069272 N -2.989227 -0.203910 -0.179305 O -3.090408 0.772469 0.511674 O -3.758263 -0.645469 -0.971025 H 1.738896 -1.148879 0.937442 H 2.856095 0.165688 1.354440 C 1.852752 2.035964 -0.475521 H -0.715119 1.545911 -0.045644 H -0.241923 -1.304062 1.054207 H -1.369187 -0.146718 1.777525 H 1.103296 2.775968 -0.744558 H 2.554929 2.487182 0.228708 H 2.421272 1.770547 -1.366999 Rotational constants (GHz): 2.4445000 0.4344000 0.3985200 Vibrational harmonic frequencies (cm-1): 17.0087 47.1132 60.9459 71.6034 94.5626 156.3708 194.9120 206.0118 230.8635 350.2507 394.5206 419.4462 461.5706 517.5081 575.2518 663.7198 706.4985 819.1353 821.9076 895.1666 930.0263 971.4963 999.2919 1015.2543 1035.4177 1075.0534 1087.6280 1135.7986 1222.9813 1271.1957 1290.6940 1314.5636 1344.4183 1382.1495 1411.7423 1420.7307 1427.1696 1477.7634 1484.6830 1497.5064 1502.0831 1760.6332 1776.3627 3060.6191 3083.7513 3112.6117 3120.7254 3158.0772 3160.2307 3178.4641 3190.5149 Zero-point correction (Hartree): 0.142622 isoprene4NO31OOZ.tpmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91568561 Electronic state : 2-A Cartesian coordinates (Angs): O 2.912131 -1.923976 0.273149 O 2.237837 -0.977659 -0.300199 C 1.656424 -0.084092 0.680424 C 1.073453 1.081923 -0.059679 C -0.156904 1.540966 0.151447 C -1.178198 1.000135 1.097895 O -2.354263 0.552988 0.389907 N -2.201620 -0.664308 -0.252549 O -1.201777 -1.288868 -0.031907 O -3.122543 -0.942540 -0.951097 H 0.929264 -0.661422 1.242221 H 2.470507 0.231995 1.335099 C 2.002054 1.734270 -1.041125 H -0.484917 2.406903 -0.413935 H -0.817432 0.202565 1.738456 H -1.586871 1.792789 1.722189 H 1.548608 2.617472 -1.484063 H 2.932877 2.024403 -0.549320 H 2.267261 1.036676 -1.835401 Rotational constants (GHz): 1.6448800 0.6660100 0.5445800 Vibrational harmonic frequencies (cm-1): 26.5879 62.0106 67.8114 84.1781 122.0716 167.7241 200.2034 213.8017 248.1778 370.4069 371.9131 428.6421 479.7220 530.0574 571.7274 652.0093 699.8246 816.6055 821.4657 896.6114 930.0422 971.4534 991.6336 1015.5542 1050.4617 1069.3061 1086.0347 1130.9271 1227.4256 1275.0322 1292.9287 1309.1563 1347.6725 1378.0004 1413.0586 1419.6728 1426.9758 1476.3422 1486.2966 1496.4900 1503.4978 1762.7841 1776.4988 3062.0074 3080.3863 3114.8736 3122.8457 3159.6097 3167.3308 3175.8684 3187.9583 Zero-point correction (Hartree): 0.142932 isoprene4NO31OOZ.tpmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91399406 Electronic state : 2-A Cartesian coordinates (Angs): O 3.543582 -1.934693 -0.290093 O 2.877128 -0.861556 -0.580367 C 2.057387 -0.437137 0.537096 C 1.478326 0.901464 0.194703 C 0.180355 1.181047 0.260688 C -0.926676 0.261599 0.652982 O -1.918771 0.409317 -0.384254 N -3.082624 -0.298046 -0.152674 O -3.135012 -0.965132 0.843093 O -3.901432 -0.146845 -1.002159 H 1.321779 -1.217500 0.708756 H 2.719519 -0.369893 1.401902 C 2.490905 1.941993 -0.185791 H -0.139599 2.192313 0.033908 H -0.635224 -0.782647 0.719033 H -1.373292 0.558649 1.602345 H 2.016859 2.902354 -0.372142 H 3.230352 2.063247 0.608573 H 3.032231 1.637280 -1.081483 Rotational constants (GHz): 2.0843500 0.4292500 0.3854200 Vibrational harmonic frequencies (cm-1): 25.1695 42.9948 51.2693 68.4281 103.6825 140.5273 180.3900 206.8652 262.0981 281.0304 330.6725 411.6853 471.1630 526.6835 574.8915 646.9305 751.0403 820.4021 830.9217 888.4357 952.5994 973.6796 1009.7300 1015.3284 1062.3467 1074.2796 1086.1911 1137.3857 1219.8213 1270.7187 1283.3090 1290.9960 1344.4261 1378.5303 1410.5214 1421.0495 1437.7268 1479.5421 1493.4422 1497.7656 1513.0683 1760.9288 1781.8769 3061.9669 3082.4567 3089.5534 3121.9332 3151.5440 3161.6510 3169.2010 3181.0265 Zero-point correction (Hartree): 0.142454 isoprene4NO31OOZ.tppmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91684266 Electronic state : 2-A Cartesian coordinates (Angs): O -3.407157 -1.632187 0.208820 O -2.854082 -0.463512 0.301289 C -1.477931 -0.496869 -0.155344 C -0.971875 0.914022 -0.157503 C 0.125268 1.304312 0.485409 C 1.016803 0.470027 1.345274 O 2.335812 0.342178 0.765465 N 2.407615 -0.528109 -0.304209 O 1.440612 -1.198402 -0.544931 O 3.459732 -0.507218 -0.857470 H -0.934579 -1.174499 0.493498 H -1.486693 -0.904800 -1.167232 C -1.782683 1.866243 -0.985420 H 0.439866 2.337263 0.380155 H 1.241834 0.981502 2.279095 H 0.625135 -0.515992 1.570192 H -1.338751 2.858643 -0.995118 H -1.857429 1.502826 -2.012368 H -2.799530 1.938539 -0.598644 Rotational constants (GHz): 1.9402600 0.5637300 0.5075900 Vibrational harmonic frequencies (cm-1): 36.0441 62.1439 65.0704 87.5181 97.8908 159.2395 205.4708 215.9950 243.7184 362.1423 371.2037 454.7919 478.8869 545.7480 552.3073 644.9372 700.4316 820.9542 838.3147 892.5994 933.7759 962.1796 995.0058 1010.8466 1045.6384 1068.4310 1084.4385 1130.6961 1222.4606 1264.6455 1291.7640 1304.8710 1345.6838 1375.4088 1406.9943 1418.2081 1427.0806 1478.1188 1490.8857 1497.2327 1506.9072 1758.7099 1775.6105 3061.9516 3092.5762 3118.5682 3121.5028 3158.9392 3168.1083 3180.3140 3193.9744 Zero-point correction (Hartree): 0.142902 isoprene4NO31OOZ.tpppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91554794 Electronic state : 2-A Cartesian coordinates (Angs): O -3.505799 -1.580361 -0.079447 O -2.930604 -0.443276 0.159079 C -1.524628 -0.483650 -0.188764 C -0.978111 0.904272 -0.040745 C 0.132232 1.156895 0.646632 C 0.934306 0.124155 1.382121 O 1.521672 -0.865849 0.507928 N 2.526479 -0.372431 -0.303987 O 2.876204 0.760386 -0.124581 O 2.924854 -1.167605 -1.094267 H -1.048891 -1.221210 0.452763 H -1.463048 -0.822870 -1.224232 C -1.733072 1.973738 -0.771172 H 0.517506 2.168242 0.665765 H 1.719255 0.581220 1.977443 H 0.316713 -0.495869 2.028941 H -1.240773 2.937867 -0.671125 H -1.810736 1.726717 -1.831954 H -2.750342 2.054102 -0.387810 Rotational constants (GHz): 1.9311200 0.5556200 0.4946500 Vibrational harmonic frequencies (cm-1): 27.8401 53.8325 68.7150 81.1503 87.8947 161.7483 181.9275 212.7323 247.6094 335.0498 391.0913 433.8233 475.5539 542.9673 578.7075 660.8582 733.2219 821.3784 830.8422 883.0637 931.0577 963.3987 986.2260 1010.3403 1023.5243 1072.5856 1087.6862 1131.8439 1223.4675 1269.9513 1291.3924 1309.9834 1351.3825 1373.9650 1412.5196 1418.3890 1424.8239 1477.2572 1487.8922 1495.4037 1510.2570 1759.6736 1766.6902 3062.7708 3084.1228 3114.4606 3122.5390 3156.6534 3161.2686 3165.6160 3202.2407 Zero-point correction (Hartree): 0.142749 isoprene4NO31OOZ.tpptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91444006 Electronic state : 2-A Cartesian coordinates (Angs): O -2.916236 2.240940 -0.160881 O -2.713428 0.978053 -0.372936 C -1.477051 0.536629 0.237705 C -1.397865 -0.952450 0.095789 C -0.297714 -1.557720 -0.341511 C 0.942982 -0.851211 -0.793397 O 1.558701 -0.308632 0.399263 N 2.755421 0.347239 0.166358 O 3.150719 0.390600 -0.964915 O 3.244941 0.795440 1.153981 H -0.662980 1.071741 -0.245392 H -1.518025 0.826674 1.288977 C -2.609635 -1.710390 0.545747 H -0.268911 -2.639959 -0.353820 H 1.640954 -1.534091 -1.270083 H 0.736439 -0.032684 -1.481612 H -2.445185 -2.783339 0.484500 H -2.858680 -1.450035 1.576460 H -3.473440 -1.449345 -0.065633 Rotational constants (GHz): 1.7749300 0.5236800 0.4500300 Vibrational harmonic frequencies (cm-1): 22.2195 43.3651 65.5835 74.0836 95.5350 138.3328 177.0177 209.5976 272.3377 281.6306 338.4407 415.8285 475.5768 541.5835 588.6496 619.1398 756.1081 821.0997 840.4947 871.7258 950.9905 962.9890 998.7772 1014.2556 1063.7806 1067.5037 1086.9522 1129.9505 1224.4872 1260.1543 1287.6450 1292.3759 1350.1133 1371.3834 1413.0621 1419.9359 1435.5288 1476.8180 1488.2162 1494.6415 1530.5759 1759.1286 1768.1968 3062.5210 3084.6148 3100.0381 3122.3399 3152.4051 3156.6985 3161.1241 3198.3411 Zero-point correction (Hartree): 0.142463 isoprene4NO31OOZ.ttpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413525 Electronic state : 2-A Cartesian coordinates (Angs): O -2.498283 2.173210 0.071872 O -1.846876 1.141429 -0.364712 C -1.700419 0.135915 0.670433 C -1.155074 -1.099123 0.017723 C 0.059789 -1.568305 0.285372 C 1.041222 -0.932521 1.229157 O 1.407916 0.408698 0.846303 N 2.161806 0.474011 -0.313766 O 2.503526 -0.564230 -0.807661 O 2.381075 1.586709 -0.668429 H -1.052158 0.556958 1.434349 H -2.695979 -0.037333 1.080618 C -2.073647 -1.753083 -0.968983 H 0.398087 -2.462687 -0.222444 H 0.623419 -0.770968 2.220886 H 1.940514 -1.534463 1.323519 H -1.617294 -2.634377 -1.413027 H -3.007042 -2.045404 -0.483475 H -2.332286 -1.053630 -1.765266 Rotational constants (GHz): 1.4703300 0.7527300 0.5960300 Vibrational harmonic frequencies (cm-1): 6.5308 57.9730 65.1375 75.4741 92.4928 166.1472 199.3840 207.7665 243.2275 338.9033 388.7906 412.0563 491.8446 551.2356 584.1784 661.1575 730.1922 819.4639 842.1500 878.6009 928.3305 965.6572 985.7873 1012.2650 1025.9688 1076.1421 1086.4010 1133.2183 1218.7770 1273.1853 1286.9581 1310.1036 1352.9583 1374.7856 1411.0684 1418.4873 1426.0417 1479.7395 1493.4760 1502.4387 1504.8432 1764.0446 1771.2526 3058.5387 3088.3683 3113.5098 3115.9762 3157.3981 3161.6371 3164.7146 3198.6769 Zero-point correction (Hartree): 0.142781 isoprene4NO31OOZ.ttppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413521 Electronic state : 2-A Cartesian coordinates (Angs): O -2.497851 -2.173439 0.072290 O -1.848567 -1.140710 -0.365234 C -1.700642 -0.135812 0.670189 C -1.154854 1.099184 0.017697 C 0.060030 1.568099 0.285698 C 1.041237 0.931960 1.229560 O 1.408037 -0.409116 0.846245 N 2.161943 -0.474051 -0.313867 O 2.380876 -1.586633 -0.669092 O 2.503963 0.564302 -0.807209 H -2.695819 0.038188 1.081045 H -1.052274 -0.557680 1.433535 C -2.073207 1.753474 -0.969026 H 0.398740 2.462514 -0.221802 H 1.940476 1.533906 1.324369 H 0.623205 0.769973 2.221112 H -1.616811 2.635073 -1.412427 H -2.331344 1.054378 -1.765775 H -3.006826 2.045330 -0.483696 Rotational constants (GHz): 1.4702700 0.7526300 0.5959800 Vibrational harmonic frequencies (cm-1): 5.9176 57.9374 65.0645 75.1740 92.4212 166.0270 199.3369 207.7355 243.1933 338.8641 388.7419 412.0707 491.8158 551.1971 584.1483 661.1225 730.1680 819.4490 842.1574 878.6291 928.2973 965.6773 985.7669 1012.3793 1025.9398 1076.1607 1086.3774 1133.1573 1218.8423 1273.2096 1286.9371 1310.0695 1352.9692 1374.8342 1411.0952 1418.4757 1426.0280 1479.7227 1493.4593 1502.4256 1504.8110 1764.1779 1771.2441 3058.6110 3088.1822 3113.5712 3116.0850 3157.4125 3161.7166 3164.7841 3198.6079 Zero-point correction (Hartree): 0.142778 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------------ TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.mmp 4.937e+42 0.00 0.00 9.874e+42 75.3 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.mpt 3.715e+42 0.82 0.82 1.854e+42 14.1 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.pmm 4.560e+42 1.49 1.49 7.357e+41 5.61 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mtm 5.866e+42 1.93 1.93 4.481e+41 3.42 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mmm 5.607e+42 2.80 2.80 9.979e+40 0.761 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mpt 4.468e+42 2.95 2.95 6.122e+40 0.467 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.ptp 2.336e+42 3.13 3.13 2.364e+40 0.18 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.ppp 5.806e+42 3.81 3.81 1.876e+40 0.143 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.ppm 3.471e+42 4.43 4.43 3.947e+39 0.0301 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.pmp 3.857e+42 7.60 7.60 2.060e+37 0.000157 Total 1.312e+43 100 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.mmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00686128 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89228579 T1 diagnostic: 0.029742 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85049737 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86186648 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87337953 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87921959 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63776991 E(UHF/Aug-CC-pVTZ) (Hartree): -622.61171666 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87825465 Electronic state : 2-A Cartesian coordinates (Angs): O 0.712451 1.725406 0.840775 H -0.108891 0.833825 0.552558 C -0.391881 -0.161227 -0.232566 O 1.484525 1.741664 -0.294196 C 0.760590 -1.059788 -0.109566 C 2.498816 0.758847 -0.199461 C 2.036799 -0.665351 -0.088295 O -1.552966 -0.868412 0.109138 H -0.497753 0.423899 -1.145062 H 0.532578 -2.109482 0.037237 C 3.158726 -1.641992 0.097151 H 3.140998 0.989747 0.657197 H 3.089861 0.892041 -1.108589 H 3.702325 -1.431609 1.020433 H 2.789355 -2.663562 0.139485 H 3.877940 -1.567255 -0.721315 N -2.742102 -0.149350 -0.033001 O -2.659840 0.974404 -0.428181 O -3.697919 -0.786200 0.271899 Rotational constants (GHz): 2.1624900 0.5936300 0.4867400 Vibrational harmonic frequencies (cm-1): i2146.6476 47.4176 69.1393 93.9299 118.5261 155.2358 225.9625 260.8639 281.1926 331.0392 355.7073 407.7049 444.8136 483.5465 561.7435 645.1612 697.3227 748.5154 810.7327 820.1974 887.9774 930.9508 966.9437 982.5563 1012.8470 1030.7624 1094.3081 1118.0630 1135.2429 1147.0245 1213.0668 1244.2641 1303.8167 1306.0178 1367.1775 1409.4316 1417.1654 1422.9088 1457.7936 1483.0837 1493.0071 1657.2082 1725.0541 1779.2232 3041.5138 3054.6011 3097.3641 3106.1799 3122.2771 3158.2316 3183.0956 Zero-point correction (Hartree): 0.136480 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87673977 Electronic state : 2-A Cartesian coordinates (Angs): O -0.867702 -1.832661 0.676159 H 0.046454 -1.240555 0.106625 C 0.398733 -0.400637 -0.829771 O -1.909577 -1.629798 -0.195776 C -0.373086 0.809806 -0.519915 C -2.515111 -0.376144 0.063351 C -1.648229 0.835214 -0.124114 O 1.782911 -0.213643 -0.962860 H 0.091598 -0.999366 -1.683504 H 0.177581 1.744243 -0.563656 C -2.339261 2.118967 0.224810 H -2.908876 -0.374421 1.085264 H -3.363358 -0.340616 -0.624264 H -2.632111 2.122775 1.276712 H -1.694157 2.975248 0.044548 H -3.251770 2.242336 -0.362343 N 2.447451 0.145538 0.220345 O 3.593148 0.399909 0.039503 O 1.809246 0.142238 1.229478 Rotational constants (GHz): 1.9140900 0.6755500 0.5748100 Vibrational harmonic frequencies (cm-1): i2168.1930 63.0435 68.0206 77.7779 121.3173 162.6038 229.3389 270.0997 278.3289 343.8526 376.5068 428.0594 448.6467 477.4634 581.5750 644.8661 659.9027 742.0248 810.0470 814.9689 891.8723 899.7101 964.0450 981.8172 1010.2500 1029.1687 1085.5106 1093.7813 1129.0913 1154.4726 1198.0919 1203.7282 1303.5625 1314.2412 1369.0736 1410.2468 1417.3992 1421.0430 1457.3957 1483.0049 1492.5546 1634.1372 1723.1895 1779.2396 3043.7263 3055.0288 3097.6258 3106.9437 3146.9478 3156.1441 3166.2613 Zero-point correction (Hartree): 0.136275 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.pmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87598497 Electronic state : 2-A Cartesian coordinates (Angs): O -0.197194 1.587344 -1.015011 H 0.183629 0.453297 -1.186338 C 0.292704 -0.799839 -0.783723 O -0.491969 1.583445 0.328518 C -1.100462 -1.182131 -0.493548 C -1.777702 1.032970 0.531358 C -2.001000 -0.386244 0.087136 O 1.030649 -0.722931 0.409038 H 0.813669 -1.351293 -1.560329 H -1.416732 -2.164482 -0.825803 C -3.410561 -0.845250 0.316492 H -2.519437 1.667687 0.033678 H -1.936903 1.110361 1.609053 H -4.115072 -0.209386 -0.222880 H -3.549172 -1.872599 -0.010732 H -3.667793 -0.781672 1.375752 N 2.342517 -0.257129 0.248667 O 2.710980 -0.034268 -0.865764 O 2.921574 -0.159720 1.280800 Rotational constants (GHz): 2.1362500 0.6903500 0.6308000 Vibrational harmonic frequencies (cm-1): i2069.7187 42.1355 71.0634 84.8120 108.5241 161.9375 206.0386 264.9087 331.4942 336.5443 381.5856 394.9030 451.9073 521.1232 619.6471 638.7993 665.7644 761.9794 808.9023 841.5038 858.6671 920.0518 953.2502 975.3722 1028.3507 1056.8785 1095.9317 1098.0924 1134.3849 1137.0692 1186.9320 1212.1710 1310.7569 1342.4591 1365.9592 1412.7001 1417.6729 1423.2939 1453.6287 1483.5408 1492.2369 1590.0475 1732.9790 1780.1266 3036.6364 3057.5626 3102.0299 3111.2172 3154.9308 3158.6783 3177.1915 Zero-point correction (Hartree): 0.136586 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86586192 Electronic state : 2-A Cartesian coordinates (Angs): O 0.134779 2.081512 0.583437 H -0.133945 1.136272 1.313786 C -0.324927 -0.129075 1.527123 O 0.082402 1.464090 -0.648346 C 0.921250 -0.760136 1.031057 C 1.315262 0.815296 -0.897616 C 1.665720 -0.323914 0.017275 O -1.606495 -0.381710 0.990074 H -0.480885 -0.237841 2.596988 H 1.291139 -1.593907 1.618784 C 2.970053 -0.973290 -0.333606 H 2.120230 1.556860 -0.881081 H 1.218247 0.436178 -1.917660 H 3.784869 -0.247684 -0.296992 H 3.200865 -1.789236 0.346672 H 2.937475 -1.368696 -1.351029 N -1.764904 -0.585849 -0.397776 O -0.964775 -1.275547 -0.950258 O -2.754389 -0.083882 -0.813711 Rotational constants (GHz): 1.6826200 0.9058700 0.8288700 Vibrational harmonic frequencies (cm-1): i2075.8633 55.5241 63.3923 86.5512 107.5692 162.7516 170.4630 258.8917 327.7070 343.0425 371.1508 409.6464 444.5946 516.1840 609.8838 631.8164 645.5632 738.0169 804.7151 841.1472 878.7810 888.0882 946.8859 972.6891 1024.7493 1042.3737 1062.7138 1098.8967 1131.7233 1153.5621 1181.2233 1210.4258 1310.1387 1352.4300 1364.3514 1413.9741 1417.1265 1424.2986 1451.9792 1482.7179 1492.1663 1576.3714 1749.5870 1783.9240 3046.3719 3056.8563 3102.1536 3110.4894 3147.4788 3157.3019 3163.5109 Zero-point correction (Hartree): 0.136198 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.a.ppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87172015 Electronic state : 2-A Cartesian coordinates (Angs): O -1.283815 -1.944458 0.747696 H -0.420465 -1.270759 1.179628 C 0.421355 -0.220435 1.129458 O -1.280671 -1.609269 -0.585049 C -0.476969 0.892217 0.780512 C -2.001090 -0.408595 -0.777433 C -1.516901 0.817562 -0.055149 O 1.264553 -0.709453 0.111515 H 0.934459 -0.153361 2.083770 H -0.296392 1.830673 1.293347 C -2.386549 2.012544 -0.315645 H -3.049123 -0.572637 -0.502011 H -1.959743 -0.243880 -1.856228 H -3.413163 1.818809 0.000927 H -2.019603 2.888761 0.212608 H -2.418099 2.240087 -1.383123 N 2.295034 0.177281 -0.245189 O 2.398816 1.179848 0.400620 O 2.943344 -0.208970 -1.160164 Rotational constants (GHz): 1.6461400 0.7762000 0.6390500 Vibrational harmonic frequencies (cm-1): i2067.5242 41.1907 70.0027 81.9297 121.5709 139.8723 184.5339 243.6925 327.2762 339.3928 394.0313 399.7905 456.2034 525.2468 612.5500 653.8055 687.7958 719.2144 803.0892 846.6962 856.9732 888.5826 946.2381 970.3159 1013.4048 1033.8898 1061.6367 1086.1702 1096.8531 1137.6435 1178.9698 1216.6995 1309.9392 1348.4758 1365.7694 1414.8232 1418.7998 1421.8048 1453.5022 1483.7787 1491.1442 1566.4219 1724.3879 1772.3554 3035.1982 3057.4652 3101.8256 3110.9296 3156.9688 3159.9602 3173.6199 Zero-point correction (Hartree): 0.136012 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87344750 Electronic state : 2-A Cartesian coordinates (Angs): O 1.384653 -2.131639 -0.020616 H 0.381156 -1.459896 -0.149103 C -0.417083 -0.429436 0.162064 O 2.409454 -1.278495 -0.319549 C 0.334624 0.754939 -0.216530 C 2.447861 -0.203697 0.630649 C 1.642614 0.924551 0.043036 O -1.637345 -0.596622 -0.512102 H -0.489235 -0.659871 1.222963 H -0.195211 1.499546 -0.802571 C 2.391701 2.145524 -0.383068 H 3.497118 0.071109 0.727757 H 2.078219 -0.574844 1.587342 H 3.176916 1.877327 -1.093621 H 1.735570 2.878545 -0.846516 H 2.883990 2.610874 0.473730 N -2.715091 0.116332 0.053104 O -2.477591 0.792113 1.010651 O -3.736819 -0.061408 -0.521961 Rotational constants (GHz): 1.9860400 0.5967400 0.4959800 Vibrational harmonic frequencies (cm-1): i2095.3029 49.1401 69.5437 77.0749 116.4115 185.6360 205.5040 236.2544 291.9501 321.9119 372.9637 433.8543 463.8065 488.9678 523.5141 639.2455 673.6161 716.7198 805.3939 848.6685 874.9772 890.9332 943.8967 1008.0157 1021.5232 1053.3200 1080.1793 1102.0688 1118.7140 1181.0508 1220.8108 1266.2183 1284.4299 1323.2042 1363.9394 1393.5919 1415.7493 1420.9613 1479.7680 1485.1196 1494.9068 1521.2132 1687.7266 1777.5809 3049.9270 3079.3437 3102.1693 3129.3860 3140.4603 3154.3131 3168.1487 Zero-point correction (Hartree): 0.136129 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87324577 Electronic state : 2-A Cartesian coordinates (Angs): O -0.740835 2.101005 -0.001412 H 0.042379 1.245261 0.333220 C 0.418290 0.143541 0.996623 O -1.717071 1.415114 -0.673071 C -0.410330 -0.935136 0.466017 C -2.394245 0.532309 0.227199 C -1.711467 -0.810640 0.167329 O 1.803005 -0.090500 0.995949 H 0.182075 0.507843 1.993817 H 0.095355 -1.873237 0.256963 C -2.513407 -1.949407 -0.377344 H -3.416792 0.460898 -0.141590 H -2.400284 0.987254 1.219042 H -3.398782 -2.124846 0.237726 H -2.866977 -1.712157 -1.383268 H -1.932157 -2.867641 -0.418878 N 2.390406 -0.152690 -0.278832 O 3.552329 -0.394134 -0.230316 O 1.681233 0.038698 -1.219168 Rotational constants (GHz): 1.8799300 0.6893800 0.5913300 Vibrational harmonic frequencies (cm-1): i2065.2756 53.4235 67.3983 75.6081 109.1206 188.4123 215.7572 268.8578 302.4610 315.6145 377.5352 432.3130 452.1030 497.8358 518.3686 641.2576 652.5403 748.3137 809.1742 844.2241 878.1847 895.0212 942.9133 1012.8454 1022.2642 1053.6964 1076.3809 1099.1130 1116.0535 1166.3595 1214.4148 1256.3297 1286.3681 1319.9116 1362.4947 1393.6981 1413.7357 1415.5125 1479.1353 1484.5321 1492.5297 1520.7048 1700.4470 1780.4536 3050.6867 3075.3282 3103.2942 3135.2729 3138.1426 3154.0548 3163.4062 Zero-point correction (Hartree): 0.136174 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.mtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87496141 Electronic state : 2-A Cartesian coordinates (Angs): O -0.529955 1.955867 -0.319937 H 0.110909 0.921372 -0.211857 C 0.393734 -0.259056 0.327124 O -1.800068 1.542092 -0.624676 C -0.763298 -1.106249 0.066563 C -2.332376 0.771162 0.457100 C -2.029885 -0.679939 0.180259 O 1.547849 -0.874133 -0.185800 H 0.530689 0.105566 1.344930 H -0.564219 -2.111271 -0.289989 C -3.196986 -1.570509 -0.103235 H -3.406708 0.950664 0.450791 H -1.908570 1.145261 1.390565 H -3.774536 -1.177786 -0.943050 H -2.882456 -2.584718 -0.338110 H -3.870135 -1.604559 0.756278 N 2.724428 -0.153322 0.012338 O 2.637403 0.887666 0.593349 O 3.678133 -0.699458 -0.439533 Rotational constants (GHz): 2.1503100 0.5930200 0.4892300 Vibrational harmonic frequencies (cm-1): i2082.9821 45.4391 63.3789 85.2860 112.2000 189.0902 216.2365 259.5842 276.0766 315.1781 369.2218 386.1296 441.2912 507.8585 519.1417 640.6728 687.2326 749.3906 811.9328 846.6259 875.5817 936.0772 944.0499 1012.6101 1021.8528 1056.3959 1084.4046 1111.8443 1123.8347 1169.0820 1226.9054 1276.2539 1292.4069 1330.5359 1361.6392 1392.1100 1410.0094 1415.8191 1478.7612 1484.0983 1492.6354 1512.9776 1704.3036 1776.1817 3050.2385 3073.6104 3102.7913 3108.9802 3134.7410 3154.4467 3177.4166 Zero-point correction (Hartree): 0.136268 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.ppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87114596 Electronic state : 2-A Cartesian coordinates (Angs): O 1.228039 -2.103820 -0.333744 H 0.480796 -1.411220 -0.938174 C -0.403160 -0.381514 -1.084126 O 2.225505 -1.256809 0.075396 C 0.424017 0.808301 -0.898194 C 1.687873 -0.256909 0.952051 C 1.331598 0.927433 0.084543 O -1.210663 -0.754548 0.017358 H -0.931522 -0.480138 -2.025625 H 0.333550 1.597241 -1.636848 C 2.162345 2.157369 0.255872 H 2.493896 -0.005076 1.639611 H 0.851472 -0.684242 1.502460 H 3.219794 1.917578 0.123347 H 1.884177 2.934302 -0.452389 H 2.051430 2.551716 1.268464 N -2.310791 0.098194 0.226646 O -2.496520 0.960097 -0.580712 O -2.924374 -0.174369 1.205671 Rotational constants (GHz): 1.6764700 0.7638100 0.6311300 Vibrational harmonic frequencies (cm-1): i2000.2408 52.2828 71.8998 88.2751 128.3292 175.1242 208.5835 249.6585 296.2162 333.4262 357.4184 388.3413 495.1902 570.4231 619.0423 643.4484 676.7218 742.3141 808.4276 821.7729 877.3538 890.3724 941.9809 971.9780 990.1570 1016.4077 1060.9982 1091.3829 1113.9475 1181.8167 1220.6708 1247.0376 1287.9958 1343.5299 1363.8424 1395.7927 1413.5082 1423.6358 1477.6287 1483.3722 1491.5834 1498.8433 1691.1279 1773.6213 3051.0786 3095.5473 3104.4104 3152.5347 3155.3357 3168.4534 3180.0875 Zero-point correction (Hartree): 0.136423 TS.isoprene4NO31OOZ.1-6HshiftCH2ONO2.b.ptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87371887 Electronic state : 2-A Cartesian coordinates (Angs): O 0.120640 1.712856 -0.531591 H 0.249372 0.622819 -1.039583 C 0.296094 -0.711451 -0.930695 O -1.201008 1.773825 -0.165866 C -1.100041 -1.096612 -0.727246 C -1.479292 0.792915 0.839004 C -1.916923 -0.468955 0.131529 O 1.023212 -0.865672 0.272809 H 0.820848 -1.122897 -1.785960 H -1.497203 -1.883053 -1.358919 C -3.342982 -0.876344 0.312862 H -2.297041 1.205997 1.427783 H -0.599556 0.668039 1.468661 H -4.006392 -0.057423 0.026116 H -3.590843 -1.755503 -0.277384 H -3.544047 -1.093700 1.364228 N 2.294906 -0.284483 0.248768 O 2.678334 0.148536 -0.796407 O 2.836245 -0.323323 1.306174 Rotational constants (GHz): 2.0480700 0.7121200 0.6391900 Vibrational harmonic frequencies (cm-1): i2045.5972 54.4550 83.9213 91.9710 130.4223 196.7249 214.1102 279.3514 301.1695 325.6615 355.8293 357.0243 498.6792 582.8324 599.1671 646.8159 651.2662 771.5632 809.3849 827.2462 867.0385 927.0446 942.8260 982.8388 1014.8126 1053.7651 1075.3664 1092.0453 1110.9415 1172.5015 1226.2576 1288.6888 1311.3048 1345.7283 1365.2163 1398.4439 1411.7374 1420.0119 1477.3538 1481.6680 1489.7077 1494.4899 1701.8366 1777.0185 3051.4270 3093.5703 3104.9804 3149.6664 3154.7651 3165.3377 3180.5740 Zero-point correction (Hartree): 0.136933 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene4NO31OOZ.ringclose5.mpt 3.883e+42 0.00 0.00 7.767e+42 69.3 TS.isoprene4NO31OOZ.ringclose5.mmt 7.667e+42 1.20 1.20 2.011e+42 17.9 TS.isoprene4NO31OOZ.ringclose5.mtt 9.798e+42 2.07 2.07 5.939e+41 5.3 TS.isoprene4NO31OOZ.ringclose5.cmt 5.484e+42 1.85 1.85 4.861e+41 4.34 TS.isoprene4NO31OOZ.ringclose5.ppt 6.230e+42 2.57 2.57 1.612e+41 1.44 TS.isoprene4NO31OOZ.ringclose5.ptt 7.209e+42 2.88 2.88 1.112e+41 0.992 TS.isoprene4NO31OOZ.ringclose5.ctt 6.014e+42 3.25 3.25 4.950e+40 0.441 TS.isoprene4NO31OOZ.ringclose5.pmp 3.412e+42 3.16 3.16 3.263e+40 0.291 Total 1.121e+43 100 TS.isoprene4NO31OOZ.ringclose5.cmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86688233 Electronic state : 2-A Cartesian coordinates (Angs): O -2.240411 -1.016064 -0.539791 O -1.738986 -1.221955 0.742316 C -1.431425 0.073711 1.235653 C -0.999281 0.858788 0.019616 C -0.613808 0.069600 -1.041369 C 0.345462 -1.094052 -0.928621 O 1.203601 -0.983180 0.220239 N 2.129338 0.039907 0.139631 O 2.727175 0.212075 1.155252 O 2.230149 0.622799 -0.903990 H -2.325598 0.545626 1.653813 H -0.675671 -0.042761 2.013687 H -0.686804 0.501810 -2.033125 C -1.434328 2.271948 -0.120297 H -0.163604 -2.034279 -0.749536 H 0.956579 -1.157706 -1.824768 H -1.028657 2.877497 0.693474 H -2.524009 2.337497 -0.049488 H -1.109540 2.703598 -1.063578 Rotational constants (GHz): 1.7931800 0.8358200 0.7519500 Vibrational harmonic frequencies (cm-1): i637.4497 34.9453 59.9615 84.1841 115.1294 145.6074 204.7922 225.3674 330.6962 368.6000 383.4661 425.7271 499.3563 595.8571 631.1216 668.6861 720.9092 820.1169 853.4048 900.9571 926.1869 930.6545 951.3099 973.3690 1021.2077 1033.2246 1047.5589 1085.0494 1120.7129 1227.4604 1247.8159 1298.0158 1334.3372 1369.0157 1379.3652 1406.8583 1424.7578 1470.8475 1479.9263 1482.4932 1488.7152 1559.3405 1754.8031 3039.9067 3048.4309 3093.6916 3113.8266 3129.4679 3158.4343 3182.1490 3196.3214 Zero-point correction (Hartree): 0.141347 TS.isoprene4NO31OOZ.ringclose5.ctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86452333 Electronic state : 2-A Cartesian coordinates (Angs): O 1.606862 1.686474 0.037659 O 0.958628 1.160541 1.152936 C 1.443387 -0.169878 1.268533 C 1.677621 -0.617763 -0.154606 C 1.001408 0.142814 -1.084789 C -0.464477 0.491396 -1.006017 O -1.075475 -0.488550 -0.141237 N -2.422590 -0.286764 0.068860 O -2.896675 -1.057359 0.844167 O -2.950943 0.603160 -0.535277 H 2.400719 -0.181448 1.797993 H 0.701771 -0.743649 1.824533 H 1.415421 0.183559 -2.086180 C 2.883736 -1.424529 -0.470317 H -0.637240 1.483888 -0.602669 H -0.915726 0.410699 -1.993434 H 2.835489 -2.393186 0.032649 H 3.780767 -0.920611 -0.099239 H 2.987694 -1.598263 -1.538488 Rotational constants (GHz): 2.0749700 0.6757100 0.6447900 Vibrational harmonic frequencies (cm-1): i651.4379 46.3601 56.2030 86.1581 119.7330 147.6724 154.6617 263.4831 298.5875 319.9346 354.7924 398.0560 499.7062 609.0224 629.7863 635.7503 778.0354 821.3595 852.2549 903.1847 928.8128 954.1060 968.6765 980.6031 1022.5526 1042.6547 1068.3007 1084.0478 1116.1331 1230.4035 1247.4599 1268.7684 1336.4869 1367.6113 1375.7627 1407.1879 1433.4026 1470.9131 1482.1659 1486.7057 1501.7894 1560.2973 1757.6577 3040.8470 3049.7602 3094.4148 3105.7106 3121.3616 3156.7937 3173.6259 3183.3649 Zero-point correction (Hartree): 0.141231 TS.isoprene4NO31OOZ.ringclose5.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86771422 Electronic state : 2-A Cartesian coordinates (Angs): O 1.900857 -1.191769 0.955195 O 2.272412 -1.292955 -0.379430 C 2.415736 0.037063 -0.848148 C 1.386818 0.852277 -0.105819 C 0.427282 0.123089 0.559755 C -0.404361 -0.995263 -0.011197 O -1.503577 -0.466086 -0.789213 N -2.550694 0.046211 -0.051158 O -3.424841 0.493050 -0.723983 O -2.474168 -0.011140 1.145662 H 3.406673 0.429519 -0.596112 H 2.305400 0.014506 -1.933864 H -0.016598 0.596056 1.430368 C 1.711273 2.265666 0.219587 H 0.139876 -1.578569 -0.743223 H -0.792493 -1.634464 0.774860 H 1.801290 2.853938 -0.697076 H 2.677304 2.327712 0.728331 H 0.947447 2.722035 0.843901 Rotational constants (GHz): 2.0725000 0.6373400 0.5742500 Vibrational harmonic frequencies (cm-1): i636.3868 36.6576 66.0136 91.2701 104.5912 133.2979 179.3620 211.9124 313.4192 354.3366 385.7451 411.8829 480.6692 542.8708 633.9872 657.0719 711.5739 822.1557 832.0751 911.2723 929.8843 937.6895 959.3827 998.4564 1018.9001 1045.4678 1055.6804 1086.4219 1124.9671 1233.4251 1249.6770 1309.1683 1341.8395 1372.7663 1380.7496 1409.1044 1414.1481 1472.5282 1481.2731 1486.7028 1490.3515 1561.3932 1756.2442 3036.0049 3043.2426 3092.8300 3101.4037 3145.3275 3158.4391 3169.4250 3216.9114 Zero-point correction (Hartree): 0.141155 TS.isoprene4NO31OOZ.ringclose5.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00341375 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88934158 T1 diagnostic: 0.031200 E(MP2/Aug-CC-pVTZ) (Hartree): -624.84169220 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85572132 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86712861 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87611079 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64909456 E(UHF/Aug-CC-pVTZ) (Hartree): -622.62089722 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86976628 Electronic state : 2-A Cartesian coordinates (Angs): O -2.099083 -1.290762 -0.442293 O -1.852526 -1.090642 0.911604 C -1.733228 0.311636 1.089966 C -1.119580 0.838888 -0.180165 C -0.569779 -0.120861 -0.999082 C 0.396848 -1.203796 -0.597808 O 1.752392 -0.719315 -0.748991 N 2.192564 0.099006 0.270282 O 3.275637 0.551995 0.074939 O 1.468020 0.261375 1.214447 H -2.720528 0.769697 1.211119 H -1.138439 0.476473 1.989577 H -0.521133 0.122585 -2.057309 C -1.496643 2.199220 -0.642651 H 0.242237 -1.565325 0.409681 H 0.365284 -2.025359 -1.306636 H -1.119189 2.950794 0.055466 H -2.584157 2.308786 -0.664739 H -1.093248 2.417577 -1.628335 Rotational constants (GHz): 1.8540200 0.7763700 0.6997300 Vibrational harmonic frequencies (cm-1): i631.8335 58.9065 63.1246 86.1133 114.0401 135.5270 189.8618 249.6268 321.7764 346.9945 376.2172 408.0009 488.9539 548.6878 628.9220 658.5751 700.3486 820.6877 839.2869 901.5519 929.4145 935.2519 962.7555 999.4033 1019.2207 1050.1281 1052.7454 1088.8796 1116.4110 1233.9168 1249.3253 1305.2723 1342.7515 1368.7564 1382.0289 1409.9185 1412.7168 1472.7715 1482.8047 1485.5653 1491.2532 1565.9639 1753.7776 3036.9229 3043.8891 3093.0573 3111.3161 3146.7127 3153.5490 3157.1231 3228.2140 Zero-point correction (Hartree): 0.141290 TS.isoprene4NO31OOZ.ringclose5.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86611663 Electronic state : 2-A Cartesian coordinates (Angs): O -1.782889 -1.394739 -0.870177 O -1.795631 -1.559633 0.509229 C -2.243153 -0.326762 1.046325 C -1.718522 0.743021 0.121770 C -0.750916 0.327195 -0.764411 C 0.498161 -0.442649 -0.441705 O 1.463086 0.596205 -0.136477 N 2.731468 0.121703 0.126648 O 3.516491 0.984673 0.368056 O 2.897887 -1.064699 0.086478 H -3.337242 -0.276245 1.038549 H -1.890046 -0.272801 2.077740 H -0.680229 0.889589 -1.691529 C -2.541894 1.963091 -0.082019 H 0.387211 -1.097309 0.414157 H 0.844032 -1.006579 -1.303441 H -2.623249 2.523988 0.852290 H -3.560033 1.691242 -0.374490 H -2.114318 2.618350 -0.836445 Rotational constants (GHz): 2.1097100 0.5946700 0.5144500 Vibrational harmonic frequencies (cm-1): i645.8688 48.3547 56.3686 81.7828 114.7123 122.8129 153.5124 243.6515 281.1676 297.8789 345.6893 388.3523 484.0516 548.8372 636.0088 638.1596 750.6766 821.6274 844.7013 903.3663 930.5212 953.0154 970.8645 1001.4773 1037.3378 1049.3358 1055.3184 1086.3985 1132.9360 1226.1177 1248.8580 1278.8751 1344.1514 1365.7698 1380.3795 1409.9694 1423.1088 1472.8781 1483.2250 1490.3720 1513.2985 1569.2913 1756.3952 3036.3711 3042.8192 3092.8260 3101.2748 3128.4507 3155.2109 3160.2497 3206.7774 Zero-point correction (Hartree): 0.140940 TS.isoprene4NO31OOZ.ringclose5.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86450399 Electronic state : 2-A Cartesian coordinates (Angs): O 0.290556 0.713036 -1.003511 O 0.667143 1.549623 0.036401 C 1.993736 1.175547 0.363369 C 2.062992 -0.316874 0.139003 C 0.843318 -0.942362 0.013581 C -0.318906 -0.825229 0.957548 O -1.529593 -1.138132 0.265411 N -2.341533 -0.042980 -0.051174 O -3.117966 -0.293500 -0.915735 O -2.209130 0.955181 0.586747 H 2.707755 1.652315 -0.316558 H 2.187476 1.516344 1.381965 H 0.817343 -1.850217 -0.583850 C 3.331242 -0.889359 -0.385673 H -0.232879 -1.596170 1.724648 H -0.383909 0.148822 1.429640 H 4.138768 -0.757678 0.338666 H 3.635988 -0.362268 -1.294351 H 3.237816 -1.950290 -0.603415 Rotational constants (GHz): 2.4619500 0.7108100 0.6352200 Vibrational harmonic frequencies (cm-1): i662.5917 54.7793 66.0020 92.4960 114.0651 145.9066 186.0948 246.7306 307.5005 349.5831 408.1440 436.5071 470.0877 544.5757 628.5522 644.0690 691.1928 808.7817 839.7270 898.9361 927.8728 933.3216 949.2558 1001.8126 1030.3651 1052.1309 1069.5327 1084.7022 1118.4576 1228.3955 1248.6755 1294.0661 1335.6408 1364.0661 1376.9490 1409.0498 1418.5046 1473.7750 1482.8030 1488.6249 1493.7861 1561.5163 1780.5309 3037.8008 3042.5665 3088.9277 3091.7705 3101.2731 3153.1201 3158.9203 3190.4342 Zero-point correction (Hartree): 0.141070 TS.isoprene4NO31OOZ.ringclose5.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86544861 Electronic state : 2-A Cartesian coordinates (Angs): O -1.081360 -1.190788 -1.019521 O -1.814257 -1.624587 0.076665 C -2.626364 -0.524420 0.448866 C -1.803954 0.705134 0.145996 C -0.460702 0.475868 -0.056457 C 0.446270 -0.293004 0.859708 O 1.614323 -0.779973 0.184429 N 2.597064 0.165181 -0.033723 O 3.560158 -0.276240 -0.572711 O 2.384435 1.291473 0.328679 H -3.530306 -0.488889 -0.168002 H -2.911279 -0.664015 1.493296 H 0.060764 1.190499 -0.686749 C -2.507508 1.910620 -0.367415 H 0.756998 0.341812 1.688400 H -0.027361 -1.192851 1.237315 H -3.203452 2.294893 0.382229 H -3.104547 1.652787 -1.247051 H -1.813103 2.705230 -0.627891 Rotational constants (GHz): 2.2461500 0.6364300 0.5457000 Vibrational harmonic frequencies (cm-1): i657.7192 44.6968 71.0641 86.9383 102.1116 123.0456 187.7994 220.1687 308.1103 343.3354 413.3555 432.6749 473.6611 545.9269 630.7437 659.1646 705.7705 820.6772 842.7472 911.7374 926.3572 940.1519 954.5826 996.8584 1035.9210 1047.0807 1063.7527 1080.3898 1130.0777 1225.1801 1247.4717 1312.9196 1336.7172 1374.2629 1377.2337 1407.8175 1416.1848 1473.2171 1480.0422 1485.0655 1493.0400 1559.3804 1757.3643 3037.8506 3042.2432 3090.9803 3099.4368 3103.7841 3158.2017 3164.4357 3183.0508 Zero-point correction (Hartree): 0.141075 TS.isoprene4NO31OOZ.ringclose5.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86489834 Electronic state : 2-A Cartesian coordinates (Angs): O 0.994287 0.967183 -1.184748 O 1.347132 1.674605 -0.044227 C 2.393633 0.930581 0.555811 C 2.081142 -0.516561 0.258667 C 0.791982 -0.758739 -0.164287 C -0.453807 -0.310299 0.532005 O -1.498133 -0.402304 -0.450696 N -2.751232 -0.110127 0.040319 O -3.610796 -0.198874 -0.778004 O -2.836452 0.189947 1.199341 H 3.354100 1.173602 0.089657 H 2.428250 1.204674 1.611722 H 0.640782 -1.628209 -0.798720 C 3.214512 -1.435174 -0.029646 H -0.684500 -0.997070 1.348222 H -0.380000 0.701538 0.917669 H 3.860030 -1.532108 0.846581 H 3.835058 -1.027703 -0.833127 H 2.871825 -2.427136 -0.312864 Rotational constants (GHz): 2.5224400 0.5567500 0.5263300 Vibrational harmonic frequencies (cm-1): i672.7838 51.6279 56.1608 97.5361 100.7853 135.6824 149.9775 262.2759 277.0263 318.6516 342.9580 415.9616 479.8376 554.1024 627.9259 654.9735 751.0655 821.3548 855.8580 911.9858 934.1658 952.6088 970.0957 1004.5374 1035.7994 1050.6055 1075.7775 1089.8732 1130.7568 1224.9386 1247.2600 1281.9155 1332.7947 1365.2879 1377.5660 1408.7128 1425.4705 1474.3648 1483.9146 1491.8466 1506.2890 1565.5384 1757.5680 3038.2338 3042.7299 3081.3917 3091.4275 3101.7187 3154.4085 3159.1075 3175.2417 Zero-point correction (Hartree): 0.141013 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.isoprene4NO31OOZ.1-5HshiftCH3.lpm 3.518e+42 0.00 0.00 7.037e+42 37.1 TS.isoprene4NO31OOZ.1-5HshiftCH3.cmm 5.318e+42 0.71 0.71 3.191e+42 16.8 TS.isoprene4NO31OOZ.1-5HshiftCH3.ttm 1.422e+43 1.42 1.42 2.607e+42 13.8 TS.isoprene4NO31OOZ.1-5HshiftCH3.mtt 1.039e+43 1.44 1.44 1.831e+42 9.66 TS.isoprene4NO31OOZ.1-5HshiftCH3.ptt 1.181e+43 1.64 1.64 1.472e+42 7.76 TS.isoprene4NO31OOZ.1-5HshiftCH3.hpm 1.191e+43 1.88 1.88 1.003e+42 5.29 TS.isoprene4NO31OOZ.1-5HshiftCH3.pmp 3.507e+42 1.16 1.16 9.812e+41 5.18 TS.isoprene4NO31OOZ.1-5HshiftCH3.cpt 5.502e+42 1.53 1.53 8.322e+41 4.39 Total 1.895e+43 100 TS.isoprene4NO31OOZ.1-5HshiftCH3.cmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87187213 Electronic state : 2-A Cartesian coordinates (Angs): H 3.098477 0.803437 -0.336248 O 3.627027 -0.297725 -0.264796 O 2.664441 -1.034086 0.381765 C 1.432261 -0.879358 -0.319538 C 1.034578 0.559879 -0.089191 C 1.993693 1.499151 -0.645388 H 0.747435 -1.601739 0.114850 H 1.584807 -1.097487 -1.378591 H 2.140408 1.451194 -1.721647 H 2.008298 2.500172 -0.229715 C 0.012822 0.920253 0.702629 C -0.926456 -0.047113 1.358296 H -0.181658 1.972652 0.864475 O -1.677204 -0.840057 0.412618 N -2.608858 -0.116774 -0.311155 O -2.768437 1.033346 -0.012561 O -3.146405 -0.757962 -1.156652 H -0.395270 -0.816416 1.916182 H -1.617259 0.460601 2.024935 Rotational constants (GHz): 2.5166600 0.5367000 0.5110700 Vibrational harmonic frequencies (cm-1): i2000.9922 34.5282 68.6688 77.6726 91.2581 173.3573 229.1308 309.9225 343.1339 387.4421 440.0882 492.3442 518.8320 563.2011 615.9035 656.9374 680.4797 730.3156 820.3712 847.0664 871.4209 929.3839 945.4763 976.3348 1013.7713 1020.0898 1050.2688 1081.8675 1102.5290 1141.5308 1229.4258 1243.2749 1284.5909 1310.3474 1341.4179 1367.5380 1385.2622 1422.5374 1463.5186 1484.3669 1507.9206 1575.0876 1682.5793 1761.7410 3076.2499 3110.6402 3114.8747 3165.2541 3174.4056 3201.2586 3209.6254 Zero-point correction (Hartree): 0.137431 TS.isoprene4NO31OOZ.1-5HshiftCH3.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87062356 Electronic state : 2-A Cartesian coordinates (Angs): H -2.558950 -0.282148 -1.047323 O -2.682732 -1.350991 -0.459984 O -1.568655 -1.364390 0.341190 C -1.534190 -0.144402 1.079424 C -1.241389 0.916843 0.044087 C -2.297322 1.029922 -0.945569 H -0.747219 -0.272058 1.816631 H -2.500583 0.011410 1.563552 H -3.279982 1.300909 -0.567197 H -2.039724 1.470480 -1.901769 C -0.043944 1.513389 -0.074881 C 1.108413 1.306379 0.862629 H 0.121996 2.192322 -0.901253 O 1.581741 -0.056345 0.892620 N 2.176513 -0.470084 -0.288141 O 2.493795 -1.614498 -0.277374 O 2.307558 0.349801 -1.154158 H 1.936539 1.965842 0.618697 H 0.829267 1.462431 1.903163 Rotational constants (GHz): 1.7895000 0.7282200 0.6362400 Vibrational harmonic frequencies (cm-1): i2010.0885 23.9441 66.7372 90.5318 100.2030 188.0722 225.1143 309.2459 355.1379 383.1352 419.5162 487.1655 524.4779 570.6466 623.8733 656.2187 685.0172 734.4045 818.8753 849.0380 865.4535 927.0417 947.0922 978.4260 1008.8088 1024.7258 1047.6615 1078.9422 1101.4851 1143.2176 1232.4605 1245.6230 1288.5414 1310.2356 1345.2405 1366.9109 1387.0607 1421.5986 1462.6778 1487.9762 1498.8804 1577.7711 1675.1047 1765.7819 3073.7372 3109.0647 3114.9432 3160.7170 3176.4563 3201.2427 3212.0377 Zero-point correction (Hartree): 0.137483 TS.isoprene4NO31OOZ.1-5HshiftCH3.hpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86986032 Electronic state : 2-A Cartesian coordinates (Angs): H -2.991930 0.772630 -0.927065 O -3.656839 -0.247572 -0.855183 O -2.744074 -1.145942 -0.354990 C -2.169107 -0.590298 0.824501 C -1.331198 0.573191 0.349922 C -2.138251 1.597182 -0.300431 H -1.602973 -1.397233 1.278720 H -2.966081 -0.267000 1.498077 H -2.893174 2.074499 0.319880 H -1.632426 2.262812 -0.990485 C 0.009835 0.607760 0.358116 C 0.924269 -0.412307 0.950423 H 0.503628 1.475257 -0.065057 O 1.881804 -0.891304 -0.018058 N 2.943121 -0.037036 -0.255431 O 2.981638 0.991112 0.363100 O 3.703649 -0.452724 -1.068563 H 1.464429 -0.018030 1.809574 H 0.413969 -1.325414 1.238745 Rotational constants (GHz): 2.7532700 0.4519100 0.4334100 Vibrational harmonic frequencies (cm-1): i1987.4992 17.5817 62.5415 82.8086 95.1514 187.6541 198.7937 322.0985 334.7794 392.4568 434.7216 486.3973 500.9998 517.3986 618.2311 655.1716 694.1091 709.9056 819.4682 829.1095 899.2731 930.3440 947.4900 984.3249 1014.8355 1035.5492 1054.8582 1082.8334 1102.4852 1150.0149 1228.2242 1240.6819 1290.4268 1309.8799 1338.3140 1366.9984 1392.3299 1421.4511 1462.4619 1475.5465 1494.9282 1575.6464 1697.4356 1762.0530 3070.4102 3107.6705 3112.5204 3167.0599 3181.2850 3190.8459 3208.4325 Zero-point correction (Hartree): 0.137273 TS.isoprene4NO31OOZ.1-5HshiftCH3.lpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00324946 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88824261 T1 diagnostic: 0.028228 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85265352 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85975816 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87415647 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87580313 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63231063 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60744898 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87307820 Electronic state : 2-A Cartesian coordinates (Angs): H 3.107692 0.582158 -0.575957 O 3.602673 -0.400596 -0.046744 O 2.604072 -0.797124 0.808748 C 1.391552 -0.909927 0.066237 C 1.029876 0.508076 -0.307261 C 2.027778 1.115401 -1.172574 H 0.679492 -1.395473 0.723482 H 1.561207 -1.524781 -0.820093 H 2.188898 0.623976 -2.129044 H 2.069858 2.198084 -1.204300 C 0.015936 1.200379 0.236123 C -0.991124 0.690691 1.211317 H -0.124459 2.231459 -0.070082 O -2.315882 0.656028 0.631585 N -2.525080 -0.389010 -0.248204 O -1.674592 -1.233227 -0.324523 O -3.562365 -0.317137 -0.824427 H -0.752628 -0.282237 1.626694 H -1.129851 1.398609 2.026555 Rotational constants (GHz): 2.5792500 0.5376700 0.5182000 Vibrational harmonic frequencies (cm-1): i2002.9383 45.7731 65.7692 85.4227 94.8713 191.2371 222.6127 318.1236 352.2289 389.3834 459.9020 499.6619 518.5529 522.7627 619.5847 643.6312 675.9058 705.3219 820.9125 842.9458 886.4430 932.0732 945.6470 985.5766 1010.8539 1043.4385 1048.8894 1070.2084 1102.2583 1147.0262 1226.9627 1238.5979 1278.5582 1305.1196 1336.0196 1362.4376 1387.0723 1419.2270 1463.0081 1482.9936 1505.1972 1577.3603 1689.2128 1759.8101 3080.1102 3114.7951 3115.6935 3170.9102 3184.5285 3200.0547 3211.0727 Zero-point correction (Hartree): 0.137501 TS.isoprene4NO31OOZ.1-5HshiftCH3.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87045518 Electronic state : 2-A Cartesian coordinates (Angs): H -3.435906 0.317563 0.050263 O -3.611817 -0.880311 -0.109871 O -2.379507 -1.292889 -0.554466 C -1.393321 -0.836749 0.368346 C -1.376956 0.665157 0.213169 C -2.647493 1.277097 0.562875 H -0.464814 -1.319142 0.076992 H -1.670740 -1.137956 1.380614 H -2.976294 1.139587 1.590017 H -2.862472 2.253436 0.143847 C -0.359650 1.330429 -0.354016 C 0.916482 0.693788 -0.807309 H -0.437215 2.404156 -0.469009 O 1.639461 0.330005 0.393099 N 2.878946 -0.238235 0.151356 O 3.456992 -0.542830 1.145797 O 3.218695 -0.357386 -0.992314 H 0.747821 -0.204563 -1.399685 H 1.522040 1.383525 -1.388877 Rotational constants (GHz): 2.6001200 0.4767000 0.4521400 Vibrational harmonic frequencies (cm-1): i1997.7672 27.8075 51.7712 74.5970 113.9322 139.2477 247.3103 268.9695 323.4502 339.3410 427.8637 491.5002 518.7276 568.8857 602.3506 629.9446 683.3780 752.3003 821.5570 856.1861 862.6171 947.5964 950.0930 988.2283 1014.3725 1047.7630 1061.1460 1074.1567 1102.7393 1140.7109 1227.9201 1240.3375 1267.4655 1296.6957 1340.4151 1363.5097 1386.5528 1430.9566 1462.3574 1485.7063 1528.2940 1575.9597 1685.7738 1761.0507 3077.5260 3099.1416 3115.3978 3156.5519 3172.5368 3198.2784 3210.1191 Zero-point correction (Hartree): 0.137171 TS.isoprene4NO31OOZ.1-5HshiftCH3.pmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87114294 Electronic state : 2-A Cartesian coordinates (Angs): H -2.744284 -0.154005 -1.013770 O -2.971339 -1.173046 -0.405381 O -1.804885 -1.341323 0.302437 C -1.552541 -0.150363 1.041247 C -1.215595 0.897812 0.005332 C -2.303302 1.117479 -0.941278 H -0.727788 -0.395577 1.701814 H -2.443564 0.115643 1.614824 H -3.222521 1.517684 -0.520033 H -2.041067 1.516543 -1.914624 C -0.008456 1.462615 -0.142067 C 1.173300 1.309626 0.756975 H 0.144262 2.137759 -0.977651 O 2.307176 0.777631 0.041716 N 2.250087 -0.591778 -0.177407 O 1.376438 -1.204892 0.366526 O 3.116754 -0.984604 -0.890107 H 1.547378 2.283487 1.069353 H 0.983391 0.707782 1.639161 Rotational constants (GHz): 1.9777800 0.6657300 0.5717800 Vibrational harmonic frequencies (cm-1): i1972.4690 42.8650 65.7073 79.6050 114.5567 187.3938 217.6263 320.0120 355.5333 378.3739 439.6074 487.1224 515.5554 525.5752 615.8994 643.7269 684.9828 708.7952 819.0153 824.8538 898.6340 926.9273 947.7320 976.8782 1014.6612 1051.3829 1055.7709 1069.9279 1105.5940 1144.7953 1224.0077 1238.1958 1293.6287 1305.7604 1343.7445 1369.0888 1389.2302 1422.4941 1458.3560 1473.7176 1498.8662 1577.4051 1701.8836 1766.1594 3069.8321 3110.7511 3113.0813 3166.7027 3178.9789 3191.9445 3208.2192 Zero-point correction (Hartree): 0.137422 TS.isoprene4NO31OOZ.1-5HshiftCH3.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87007298 Electronic state : 2-A Cartesian coordinates (Angs): H -3.326697 0.519109 -0.720554 O -3.687381 -0.644024 -0.761270 O -2.520330 -1.312760 -0.476910 C -1.983265 -0.782296 0.731517 C -1.541224 0.620700 0.389083 C -2.654861 1.458933 -0.035361 H -1.174945 -1.451167 1.009280 H -2.755832 -0.786275 1.503835 H -3.435318 1.624816 0.703404 H -2.420628 2.321708 -0.648456 C -0.264530 1.021724 0.310329 C 0.943386 0.233900 0.686054 H -0.060273 2.036514 -0.013435 O 1.867052 0.422307 -0.405262 N 3.103332 -0.161230 -0.199940 O 3.864165 0.023412 -1.094993 O 3.263663 -0.769564 0.821452 H 1.402622 0.619020 1.597617 H 0.753365 -0.827855 0.814018 Rotational constants (GHz): 2.7649800 0.4213600 0.4060700 Vibrational harmonic frequencies (cm-1): i1986.6722 26.3164 48.5327 82.2357 118.7785 141.0334 233.4062 270.1110 313.4511 341.3791 424.0885 489.3224 515.9963 517.6852 617.5441 648.6860 685.6966 755.8435 820.1325 832.5798 891.9901 947.3829 954.8011 995.2984 1016.8300 1051.6562 1071.4068 1072.7099 1103.1052 1152.4791 1225.0547 1239.1834 1279.3633 1290.1225 1337.6830 1367.2313 1385.8924 1433.2904 1463.7368 1485.7478 1507.2146 1576.0379 1705.2246 1762.2404 3069.8527 3082.4121 3112.5894 3154.3956 3177.4236 3182.4671 3208.7865 Zero-point correction (Hartree): 0.137115 TS.isoprene4NO31OOZ.1-5HshiftCH3.ttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87054878 Electronic state : 2-A Cartesian coordinates (Angs): H -3.497456 0.629123 -0.331982 O -3.952812 -0.486573 -0.116071 O -2.818989 -1.262376 -0.118553 C -1.875515 -0.679523 0.777915 C -1.449814 0.607892 0.113524 C -2.559828 1.537726 -0.022422 H -1.083978 -1.413120 0.889316 H -2.358079 -0.494838 1.739948 H -3.028199 1.857794 0.905133 H -2.474697 2.309724 -0.778367 C -0.259712 0.807193 -0.474328 C 0.889916 -0.138467 -0.510331 H -0.088758 1.750831 -0.980470 O 1.984764 0.567598 0.113807 N 3.185942 -0.116239 0.078597 O 3.187489 -1.203890 -0.426801 O 4.083846 0.486008 0.574812 H 0.715669 -1.069029 0.020791 H 1.169235 -0.371877 -1.538248 Rotational constants (GHz): 3.2696800 0.4093800 0.3806900 Vibrational harmonic frequencies (cm-1): i1999.3469 22.0719 57.5845 60.8378 123.3614 133.8404 242.1391 268.4964 318.0417 354.2763 443.2325 496.1904 514.9242 524.4354 622.2317 636.9669 683.7769 749.1087 821.5499 850.3538 881.3475 947.6476 952.1152 1000.1031 1012.0411 1048.6952 1063.8313 1073.3812 1100.9700 1155.7909 1227.2806 1238.4109 1273.6019 1292.6379 1340.1146 1364.9107 1388.4634 1430.6088 1465.6288 1491.2616 1510.7535 1577.6806 1693.2932 1760.9559 3076.6655 3089.9087 3114.2598 3160.6809 3180.9138 3187.8773 3210.5648 Zero-point correction (Hartree): 0.137227 ################################################################################# E-4-NO3-isoprene-1-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- isoprene4NO31OOE.pmpmc 8.561e+43 0.00 0.00 1.712e+44 15 isoprene4NO31OOE.pmcpc 1.386e+44 0.63 0.63 9.561e+43 8.36 isoprene4NO31OOE.pmptc 2.231e+44 0.94 0.94 9.127e+43 7.98 isoprene4NO31OOE.tpmpc 7.209e+43 0.41 0.41 7.258e+43 6.35 isoprene4NO31OOE.ppmpc 3.948e+43 0.17 0.17 5.961e+43 5.21 isoprene4NO31OOE.pmmpc 6.995e+43 0.71 0.71 4.228e+43 3.7 isoprene4NO31OOE.pcmpc 3.662e+43 0.33 0.33 4.211e+43 3.68 isoprene4NO31OOE.tppmc 7.995e+43 0.82 0.82 4.020e+43 3.52 isoprene4NO31OOE.tpmtc 1.864e+44 1.33 1.33 3.966e+43 3.47 isoprene4NO31OOE.tcpmc 7.587e+43 0.82 0.82 3.792e+43 3.32 isoprene4NO31OOE.pmmtc 2.058e+44 1.45 1.45 3.585e+43 3.14 isoprene4NO31OOE.tpmmc 1.023e+44 1.04 1.04 3.548e+43 3.1 isoprene4NO31OOE.tpcmc 1.022e+44 1.04 1.04 3.545e+43 3.1 isoprene4NO31OOE.pcpmc 4.215e+43 0.51 0.51 3.542e+43 3.1 isoprene4NO31OOE.ppmmc 5.338e+43 0.79 0.79 2.794e+43 2.44 isoprene4NO31OOE.pmmmc 9.233e+43 1.12 1.12 2.794e+43 2.44 isoprene4NO31OOE.tpptc 1.873e+44 1.55 1.55 2.715e+43 2.37 isoprene4NO31OOE.ppptc 1.158e+44 1.27 1.27 2.692e+43 2.35 isoprene4NO31OOE.ppmtc 7.771e+43 1.07 1.07 2.543e+43 2.22 isoprene4NO31OOE.pppmc 3.198e+43 0.63 0.63 2.194e+43 1.92 isoprene4NO31OOE.pcmtc 1.231e+44 1.51 1.51 1.923e+43 1.68 isoprene4NO31OOE.tpppc 7.993e+43 1.30 1.30 1.776e+43 1.55 isoprene4NO31OOE.pccmc 5.237e+43 1.08 1.08 1.697e+43 1.48 isoprene4NO31OOE.ppppc 4.390e+43 0.99 0.99 1.656e+43 1.45 isoprene4NO31OOE.pcptc 1.444e+44 1.71 1.71 1.612e+43 1.41 isoprene4NO31OOE.tcptc 2.012e+44 1.95 1.95 1.502e+43 1.31 isoprene4NO31OOE.pcctc 8.103e+43 1.45 1.45 1.411e+43 1.23 isoprene4NO31OOE.tccpc 8.532e+43 1.56 1.56 1.227e+43 1.07 isoprene4NO31OOE.tlctc 1.311e+44 1.89 1.89 1.078e+43 0.943 isoprene4NO31OOE.pcppc 5.524e+43 1.40 1.40 1.043e+43 0.913 isoprene4NO31OOE.tpcpc 5.415e+43 2.89 2.89 8.241e+41 0.0721 isoprene4NO31OOE.pccmm 1.661e+43 2.42 2.42 5.626e+41 0.0492 isoprene4NO31OOE.pccpc 1.569e+43 2.68 2.68 3.383e+41 0.0296 isoprene4NO31OOE.tccpm 2.437e+43 2.95 2.95 3.336e+41 0.0292 Total 1.143e+45 100 isoprene4NO31OOE.pccmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91627262 Electronic state : 2-A Cartesian coordinates (Angs): O -3.299974 -1.203512 0.451445 O -2.701841 -0.924065 -0.668795 C -2.324593 0.456602 -0.727633 C -1.052547 0.758843 0.012434 C -0.382704 -0.177086 0.674739 C 0.895826 0.089439 1.411902 O 1.966450 0.536664 0.549679 N 2.435418 -0.434607 -0.313215 O 2.010067 -1.547170 -0.180252 O 3.232165 -0.021928 -1.096430 H -2.209666 0.673639 -1.791045 H -3.152166 1.045436 -0.328869 C -0.638663 2.195665 -0.108115 H -0.746849 -1.194542 0.687959 H 0.808239 0.928296 2.099695 H 1.227101 -0.785905 1.962672 H -0.326437 2.414819 -1.131333 H 0.191204 2.445499 0.546585 H -1.478205 2.854320 0.121705 Rotational constants (GHz): 1.9436200 0.5823600 0.5284700 Vibrational harmonic frequencies (cm-1): 32.9587 44.4921 76.5675 82.0715 100.5418 130.7656 186.8383 214.5194 264.1160 361.2414 389.4889 415.9669 467.5793 557.6604 618.6671 666.4798 734.0470 805.1831 822.2911 869.1278 932.4751 961.5137 996.3235 1020.7778 1027.8922 1040.7802 1100.8626 1135.0509 1226.3070 1249.3752 1305.0690 1319.9938 1353.6446 1370.7231 1408.8830 1424.2994 1429.3265 1469.5188 1481.7398 1488.6789 1506.5006 1757.2338 1771.0834 3058.7149 3074.1552 3110.3017 3112.3184 3124.4050 3166.1391 3169.7135 3225.2518 Zero-point correction (Hartree): 0.142749 isoprene4NO31OOE.pccmm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91439214 Electronic state : 2-A Cartesian coordinates (Angs): O 3.637782 -0.729188 -0.231950 O 3.059577 -0.040364 0.707632 C 2.211352 0.978107 0.164581 C 0.841028 0.485906 -0.221364 C 0.539403 -0.802900 -0.152579 C -0.742551 -1.512237 -0.455366 O -1.864998 -0.684274 -0.782704 N -2.419263 -0.014022 0.292465 O -1.995713 -0.262592 1.384261 O -3.274816 0.750196 -0.029037 H 2.131832 1.729355 0.952648 H 2.723222 1.411650 -0.695741 C -0.056222 1.627243 -0.623549 H 1.308659 -1.493557 0.173740 H -0.639542 -2.124116 -1.351738 H -1.010456 -2.167149 0.373160 H -0.558984 2.043745 0.253141 H -0.809833 1.339353 -1.348905 H 0.537224 2.431929 -1.059509 Rotational constants (GHz): 2.5138300 0.5657500 0.5243400 Vibrational harmonic frequencies (cm-1): 29.7918 78.2565 89.7050 97.6866 106.0743 177.1084 219.6672 229.9618 275.3439 339.4074 379.5642 419.6734 453.2470 571.2194 616.0343 684.6785 735.2454 815.7418 817.3978 834.5553 927.0697 957.5520 996.2535 1024.6168 1030.4358 1050.5221 1098.0187 1144.6996 1212.0542 1249.0978 1316.7327 1322.9721 1358.9889 1376.4081 1407.8417 1421.1639 1433.8870 1471.2702 1482.8446 1499.4647 1512.7784 1760.5819 1793.6632 3056.2053 3072.3434 3089.0898 3110.9173 3123.7382 3129.6942 3180.8036 3187.6964 Zero-point correction (Hartree): 0.143000 isoprene4NO31OOE.pccpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91396222 Electronic state : 2-A Cartesian coordinates (Angs): O -3.208919 -0.829086 0.984970 O -3.203588 -0.156356 -0.128298 C -2.281663 0.938759 -0.077166 C -0.855697 0.549495 -0.368159 C -0.532928 -0.715708 -0.596541 C 0.797093 -1.341951 -0.873627 O 1.929195 -0.464792 -0.855661 N 2.338901 -0.078594 0.408318 O 1.790720 -0.575625 1.348882 O 3.212935 0.730556 0.384249 H -2.642840 1.642154 -0.829078 H -2.360336 1.396534 0.910560 C 0.061705 1.743160 -0.306314 H -1.323461 -1.457384 -0.575904 H 0.971193 -2.166785 -0.183177 H 0.828838 -1.737820 -1.888871 H 0.911559 1.660726 -0.975739 H 0.432750 1.882851 0.712224 H -0.483805 2.649782 -0.570528 Rotational constants (GHz): 2.2994900 0.5837700 0.5515900 Vibrational harmonic frequencies (cm-1): 31.9608 80.5152 86.4696 98.5764 109.1617 172.5534 211.5092 231.3453 275.8603 343.9178 381.7839 420.8626 456.3214 563.8862 613.5052 684.6861 734.7065 815.7330 819.5770 833.3916 926.3519 970.4084 985.2635 1011.0064 1038.6612 1053.7781 1096.8623 1143.9589 1212.4825 1247.5302 1318.6945 1321.3984 1358.9002 1377.1399 1407.4045 1420.1786 1434.1568 1470.2643 1482.6927 1498.7365 1515.4286 1761.9826 1792.9375 3059.0153 3071.1934 3090.1625 3113.5126 3122.5379 3130.6839 3181.5503 3186.9560 Zero-point correction (Hartree): 0.142996 isoprene4NO31OOE.pcctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91552171 Electronic state : 2-A Cartesian coordinates (Angs): O -3.651290 -1.256288 0.185254 O -3.255218 -0.467849 -0.770071 C -2.702104 0.746529 -0.249139 C -1.273767 0.607058 0.193768 C -0.632171 -0.554378 0.151757 C 0.793430 -0.722838 0.575616 O 1.598228 -0.066131 -0.434113 N 2.957515 -0.135615 -0.202434 O 3.324661 -0.723523 0.776926 O 3.606261 0.418662 -1.033301 H -2.779457 1.466581 -1.065569 H -3.333454 1.073055 0.578706 C -0.674535 1.904694 0.645304 H -1.138504 -1.435379 -0.216508 H 1.003828 -0.261919 1.539393 H 1.077857 -1.770437 0.623675 H -0.529390 2.567636 -0.210034 H 0.291771 1.770054 1.123190 H -1.341519 2.414342 1.342784 Rotational constants (GHz): 2.7033000 0.4439400 0.4179400 Vibrational harmonic frequencies (cm-1): 27.4484 54.6503 58.0414 86.5807 111.6263 125.5981 152.7301 208.5045 281.4399 309.0555 364.9500 403.2259 462.2263 556.2523 613.2138 640.7392 758.4907 816.2188 824.6363 859.2913 955.0257 963.6972 1001.9039 1027.2884 1037.5024 1062.5491 1100.7971 1134.7187 1225.4587 1249.4870 1278.6545 1319.9119 1357.2785 1367.3424 1409.3790 1427.7386 1438.3189 1469.2367 1482.8522 1489.1956 1526.5824 1754.6695 1770.7488 3059.9396 3073.6975 3102.2498 3112.4593 3124.4149 3158.2701 3168.5505 3222.2744 Zero-point correction (Hartree): 0.142584 isoprene4NO31OOE.pcmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91756962 Electronic state : 2-A Cartesian coordinates (Angs): O -3.309202 -1.332425 0.213150 O -2.717210 -0.831600 -0.830812 C -2.353045 0.537419 -0.618618 C -1.069687 0.707126 0.147804 C -0.389181 -0.340309 0.599131 C 0.882335 -0.288660 1.378788 O 1.964595 -0.928413 0.662845 N 2.479949 -0.182702 -0.377611 O 2.109443 0.953871 -0.488731 O 3.262375 -0.782470 -1.043770 H -2.253298 0.961432 -1.619140 H -3.180741 1.026103 -0.102337 C -0.701451 2.151123 0.310591 H -0.762920 -1.338107 0.405888 H 1.184324 0.712238 1.667254 H 0.817227 -0.911078 2.269252 H 0.250204 2.290795 0.810523 H -1.475622 2.677087 0.873029 H -0.632646 2.628549 -0.668833 Rotational constants (GHz): 1.9645800 0.5690600 0.5210600 Vibrational harmonic frequencies (cm-1): 39.9372 54.0974 71.1727 83.7819 100.2815 142.0853 170.4990 222.9098 290.5015 367.0332 390.5330 424.0009 476.5132 526.9124 619.0511 645.5783 698.8687 805.8706 822.4524 891.7254 934.4365 960.9208 1003.7273 1010.3697 1037.2208 1056.0733 1101.2816 1140.0910 1224.7406 1248.8321 1298.7439 1321.1872 1352.0095 1370.7427 1407.3758 1421.6881 1434.1416 1468.1018 1479.3717 1486.2850 1505.4878 1756.7209 1778.1995 3060.4722 3074.6854 3110.1391 3117.2690 3125.3696 3177.4323 3194.4946 3203.0623 Zero-point correction (Hartree): 0.142851 isoprene4NO31OOE.pcmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91544090 Electronic state : 2-A Cartesian coordinates (Angs): O -3.249601 -1.546659 0.748351 O -3.046806 -1.103674 -0.457479 C -2.873068 0.317724 -0.468823 C -1.481909 0.757343 -0.100981 C -0.539477 -0.122866 0.214439 C 0.852078 0.205672 0.634484 O 1.707731 -0.381522 -0.372655 N 3.055209 -0.260122 -0.103997 O 3.371123 0.325588 0.894888 O 3.748461 -0.765535 -0.929327 H -3.108453 0.622122 -1.489966 H -3.608205 0.749217 0.212534 C -1.342678 2.250712 -0.131946 H -0.774282 -1.179341 0.195632 H 1.055032 1.270489 0.694907 H 1.089786 -0.249283 1.595528 H -0.318763 2.585337 -0.002674 H -1.952286 2.703359 0.652761 H -1.706236 2.641861 -1.083992 Rotational constants (GHz): 2.2690100 0.4396700 0.4014000 Vibrational harmonic frequencies (cm-1): 21.3900 54.0110 59.4883 89.0019 106.4842 125.8761 135.2279 209.4673 278.9072 319.4097 385.1580 396.5050 464.2250 526.3130 606.9965 646.9462 742.9835 818.0727 825.0920 884.6914 957.8063 966.8696 1004.7029 1019.8289 1040.4621 1067.3452 1101.3067 1150.5242 1220.6611 1247.9685 1273.7788 1320.8952 1352.7525 1370.1288 1408.3115 1426.6633 1441.0523 1470.2066 1485.4556 1492.6002 1520.1585 1756.3922 1783.1100 3060.2207 3073.4907 3100.0615 3109.3687 3124.1229 3162.8737 3184.1547 3207.1657 Zero-point correction (Hartree): 0.142606 isoprene4NO31OOE.pcpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91725567 Electronic state : 2-A Cartesian coordinates (Angs): O 2.409923 -1.899768 -0.463129 O 2.917768 -0.893078 0.185291 C 2.500806 0.356647 -0.376222 C 1.148790 0.810587 0.102519 C 0.390383 0.037889 0.871689 C -0.956055 0.391485 1.409833 O -1.971382 -0.517674 0.927589 N -2.354916 -0.302466 -0.381471 O -1.942283 0.682428 -0.929918 O -3.082042 -1.144367 -0.802405 H 3.269674 1.071189 -0.077460 H 2.508398 0.254047 -1.462437 C 0.809008 2.182487 -0.398123 H 0.746769 -0.945803 1.151298 H -1.003556 0.215864 2.483067 H -1.259685 1.412392 1.204839 H 1.492153 2.921637 0.025373 H -0.209677 2.474308 -0.169077 H 0.926871 2.218725 -1.482901 Rotational constants (GHz): 1.7425800 0.6239800 0.5539600 Vibrational harmonic frequencies (cm-1): 36.8117 49.8569 69.3432 87.8012 101.6131 131.9367 179.5543 215.0067 291.2335 369.9064 385.7220 428.9738 478.2927 524.6084 616.5713 646.6730 698.9579 804.0928 821.7676 890.1593 933.8019 970.0296 993.9764 1013.7648 1038.7814 1056.4590 1100.8059 1140.1248 1224.3126 1249.1371 1301.0511 1322.2518 1352.8171 1371.8875 1407.5405 1420.2453 1434.3514 1468.4355 1478.2199 1487.4176 1506.4258 1758.0506 1779.8733 3060.1574 3075.5850 3109.9224 3115.2094 3126.4451 3174.9182 3192.2719 3203.2699 Zero-point correction (Hartree): 0.142833 isoprene4NO31OOE.pcppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91576699 Electronic state : 2-A Cartesian coordinates (Angs): O 2.369031 -1.890460 -0.344837 O 2.890928 -0.846367 0.229250 C 2.488086 0.364606 -0.420711 C 1.142776 0.861267 0.027727 C 0.380590 0.172033 0.869090 C -0.972496 0.633811 1.322769 O -1.932534 0.720328 0.246222 N -2.314656 -0.506069 -0.265520 O -1.918962 -1.487873 0.295483 O -3.016300 -0.416094 -1.223388 H 3.262764 1.091260 -0.169863 H 2.498674 0.186382 -1.497228 C 0.771733 2.173046 -0.598144 H 0.716894 -0.784896 1.242283 H -1.371169 -0.009027 2.102045 H -0.959235 1.660365 1.683452 H 1.568635 2.905281 -0.454991 H -0.152872 2.578986 -0.198485 H 0.637453 2.049285 -1.674802 Rotational constants (GHz): 1.7130900 0.6507500 0.5549600 Vibrational harmonic frequencies (cm-1): 34.2107 40.1540 73.0300 80.2792 103.3955 135.6693 183.3347 219.6350 258.4050 364.2696 389.8117 420.7448 473.5422 550.5432 618.3894 662.6126 730.2148 805.3877 821.7808 874.2337 931.0521 964.2717 993.8992 1016.5779 1028.0269 1046.0672 1100.5672 1136.1415 1227.6575 1247.1752 1307.1184 1318.9447 1355.1536 1370.7900 1408.9779 1424.3070 1429.6337 1469.0778 1482.1513 1488.4139 1506.8866 1759.2872 1768.2488 3059.0647 3072.8511 3109.8071 3114.9365 3123.0555 3166.2855 3173.0220 3222.0191 Zero-point correction (Hartree): 0.142753 isoprene4NO31OOE.pcptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91512333 Electronic state : 2-A Cartesian coordinates (Angs): O -2.827990 -1.935582 0.288653 O -3.145246 -0.952597 -0.501990 C -2.937284 0.315380 0.129369 C -1.516455 0.803243 0.044790 C -0.551966 0.043277 -0.460081 C 0.872309 0.448320 -0.629507 O 1.634865 -0.455108 0.202392 N 3.000799 -0.290691 0.101995 O 3.403302 0.575044 -0.625788 O 3.618940 -1.051800 0.776745 H -3.606191 1.003808 -0.390243 H -3.252551 0.225614 1.170027 C -1.373069 2.197077 0.581579 H -0.788345 -0.956332 -0.801802 H 1.196176 0.320964 -1.662067 H 1.078546 1.470077 -0.325636 H -1.876696 2.911493 -0.072802 H -0.338676 2.505883 0.690833 H -1.850032 2.269894 1.560727 Rotational constants (GHz): 2.1377000 0.4629800 0.4059200 Vibrational harmonic frequencies (cm-1): 18.3221 54.8120 57.0041 82.3980 117.4111 125.9927 135.0110 208.1034 279.1553 319.7938 377.4203 407.4278 463.9684 527.6417 605.6764 648.2728 742.8498 816.3442 824.4449 884.3044 954.7118 975.4618 999.0115 1023.9202 1039.8799 1067.3676 1101.1631 1150.6333 1219.8536 1248.1856 1275.7341 1322.3721 1353.0498 1370.0083 1408.6018 1426.4970 1441.3252 1469.2740 1485.5115 1492.4053 1520.3660 1755.5131 1782.8646 3060.5917 3073.4886 3098.0440 3110.4107 3124.2926 3161.3759 3182.0379 3206.5678 Zero-point correction (Hartree): 0.142606 isoprene4NO31OOE.pmcpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91696359 Electronic state : 2-A Cartesian coordinates (Angs): O 3.710736 -0.571369 0.560023 O 3.403744 0.055890 -0.533609 C 2.085013 -0.321834 -1.002762 C 1.018672 0.186610 -0.079580 C 0.156179 -0.674778 0.450139 C -0.979283 -0.279027 1.346674 O -1.959855 0.550775 0.685274 N -2.686259 -0.106684 -0.287447 O -2.510585 -1.287165 -0.408053 O -3.418589 0.609997 -0.893199 H 2.020373 0.146313 -1.985421 H 2.065403 -1.405286 -1.096930 C 1.009664 1.668765 0.139583 H 0.248783 -1.728842 0.222924 H -1.476474 -1.147596 1.768695 H -0.652560 0.371547 2.155143 H 0.256211 1.981357 0.856619 H 0.807854 2.184280 -0.801760 H 1.989147 2.001570 0.485042 Rotational constants (GHz): 2.6846100 0.4836200 0.4751300 Vibrational harmonic frequencies (cm-1): 23.0328 33.8727 55.7058 83.4880 85.1013 123.3419 187.6066 211.8408 280.1772 347.0475 387.6884 444.2866 468.1476 560.7974 628.4229 658.6466 726.1774 813.8172 825.9777 881.7250 933.4127 949.5375 983.6749 998.8167 1024.5422 1064.8042 1083.6339 1142.2392 1230.6173 1244.5156 1295.2754 1305.6751 1365.0280 1387.0432 1389.4208 1423.4387 1430.2410 1475.1897 1485.4608 1490.0679 1507.3969 1757.1301 1769.8397 3063.6812 3090.7821 3114.5968 3118.5935 3156.2088 3165.3166 3172.0782 3204.7512 Zero-point correction (Hartree): 0.142727 isoprene4NO31OOE.pmmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91617884 Electronic state : 2-A Cartesian coordinates (Angs): O -2.225333 -1.838084 -0.097079 O -3.010352 -0.804298 -0.097122 C -2.454827 0.276010 0.690664 C -1.178517 0.789155 0.095018 C -0.107802 0.926354 0.871046 C 1.205437 1.469846 0.393077 O 1.851595 0.612456 -0.572047 N 2.318083 -0.576871 -0.042214 O 2.229018 -0.726147 1.144357 O 2.768045 -1.311427 -0.862318 H -3.236918 1.035861 0.663607 H -2.317010 -0.088733 1.706466 C -1.233223 1.111868 -1.366663 H -0.155130 0.612330 1.905678 H 1.085197 2.388315 -0.177677 H 1.887306 1.651872 1.218845 H -0.346636 1.637485 -1.710494 H -2.116445 1.711979 -1.592356 H -1.317127 0.189590 -1.943743 Rotational constants (GHz): 1.7981600 0.6290600 0.5655300 Vibrational harmonic frequencies (cm-1): 24.4634 43.3188 52.5143 78.9135 101.5675 133.0941 179.8298 247.3314 258.8339 347.5550 392.8422 411.8884 479.7892 564.6168 613.0319 665.8448 741.3851 803.3764 821.1289 880.0210 930.8692 956.1295 985.9193 1005.1208 1026.2730 1054.8325 1082.9425 1139.8839 1230.1826 1246.8123 1293.1529 1309.2590 1363.6331 1388.0865 1389.8593 1423.9026 1429.0989 1474.8321 1483.7882 1487.2737 1505.6117 1760.4509 1766.5013 3064.3016 3085.6597 3114.8771 3119.1556 3151.3672 3164.7265 3167.9716 3202.8966 Zero-point correction (Hartree): 0.142720 isoprene4NO31OOE.pmmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91698374 Electronic state : 2-A Cartesian coordinates (Angs): O -2.173598 1.855201 -0.333337 O -2.931488 0.859605 0.011845 C -2.478954 -0.376007 -0.594362 C -1.174056 -0.821648 -0.001154 C -0.136641 -1.002252 -0.812892 C 1.224252 -1.477211 -0.423327 O 2.227193 -0.481856 -0.718256 N 2.256383 0.578475 0.172588 O 1.577623 0.496429 1.157337 O 2.989799 1.451310 -0.165168 H -3.280927 -1.079829 -0.369322 H -2.409441 -0.210361 -1.667172 C -1.193904 -1.018528 1.483251 H -0.254861 -0.782592 -1.868611 H 1.301800 -1.774790 0.616882 H 1.545023 -2.303761 -1.055150 H -0.232073 -1.316743 1.885398 H -1.940541 -1.767888 1.754109 H -1.484086 -0.085005 1.967300 Rotational constants (GHz): 1.8070300 0.6395300 0.5698300 Vibrational harmonic frequencies (cm-1): 25.5100 41.6208 61.8106 79.9551 91.9582 158.5444 200.5181 222.4281 283.0080 368.0373 381.1075 427.4714 490.2658 529.2774 623.8119 644.8198 698.9725 818.5113 830.6072 879.9072 927.7303 958.0096 990.6226 1001.7040 1044.6559 1064.6072 1078.7190 1144.7173 1229.7555 1243.5807 1297.1612 1303.4230 1353.9429 1387.6977 1393.3760 1423.0177 1434.5593 1473.8949 1484.3755 1488.9781 1503.4951 1763.4923 1776.6391 3064.6028 3089.0643 3112.3877 3118.9205 3154.7874 3170.3947 3182.3500 3194.6744 Zero-point correction (Hartree): 0.142872 isoprene4NO31OOE.pmmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91546353 Electronic state : 2-A Cartesian coordinates (Angs): O -3.093539 -1.605119 -0.640867 O -3.613715 -0.508509 -0.180510 C -2.767832 0.087123 0.832856 C -1.488304 0.603908 0.241823 C -0.338411 0.206132 0.776086 C 1.023133 0.678398 0.394486 O 1.792765 -0.521036 0.168339 N 3.122816 -0.287506 -0.117102 O 3.484766 0.855426 -0.172189 O 3.752114 -1.284332 -0.278254 H -3.379699 0.898723 1.228566 H -2.592661 -0.663247 1.600703 C -1.666713 1.563680 -0.895389 H -0.358088 -0.512771 1.587765 H 1.036845 1.287228 -0.504377 H 1.489684 1.239941 1.204555 H -0.727816 1.891640 -1.329339 H -2.214884 2.446388 -0.559402 H -2.263456 1.097760 -1.680077 Rotational constants (GHz): 2.5992600 0.4152000 0.3853900 Vibrational harmonic frequencies (cm-1): 24.6250 34.2039 49.7619 69.2002 109.4693 137.2198 141.4428 228.6814 270.9763 303.4721 336.7885 420.3872 485.0998 519.7581 623.2748 646.2374 745.9977 822.1151 838.7117 871.1520 951.9908 960.6965 999.7856 1011.5270 1051.5585 1074.3546 1081.6905 1151.1789 1231.1070 1238.8964 1279.5930 1297.7838 1352.3383 1388.9575 1392.1483 1428.8575 1440.6391 1476.5562 1487.2666 1494.8012 1512.7538 1758.4205 1780.9511 3065.5011 3086.9566 3087.7942 3120.2816 3151.8016 3160.7958 3180.0842 3185.9882 Zero-point correction (Hartree): 0.142526 isoprene4NO31OOE.pmpmc ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04799872 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93851216 T1 diagnostic: 0.023980 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90334344 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91517069 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91040527 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92021193 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68882395 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68045663 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91805908 Electronic state : 2-A Cartesian coordinates (Angs): O -3.715109 0.794937 0.194644 O -3.416296 -0.306337 -0.423011 C -2.104073 -0.226177 -1.033265 C -1.024906 -0.163112 0.007098 C -0.152220 0.838701 -0.040619 C 0.999804 1.055277 0.883160 O 2.254980 1.043321 0.166580 N 2.684759 -0.216002 -0.206951 O 2.080744 -1.161228 0.218563 O 3.639007 -0.194037 -0.917342 H -2.037374 -1.145629 -1.615645 H -2.098154 0.640957 -1.689959 C -1.046809 -1.281110 1.003002 H -0.260162 1.591010 -0.814534 H 0.989048 2.066068 1.286999 H 1.043301 0.346152 1.702516 H -1.951927 -1.222199 1.609262 H -0.182540 -1.280246 1.658269 H -1.072886 -2.238829 0.480023 Rotational constants (GHz): 2.8012400 0.4827800 0.4641200 Vibrational harmonic frequencies (cm-1): 23.0028 49.1394 57.0110 78.8510 90.9342 133.9527 179.9606 254.5192 265.1921 360.2259 380.4602 464.0561 472.7991 524.5979 610.7858 665.5870 706.3037 795.7809 822.1380 895.9727 930.9982 950.6083 997.3479 1002.5282 1047.5152 1060.5783 1074.9870 1146.5922 1231.3707 1244.5805 1296.9091 1303.6616 1354.0987 1388.9037 1393.5946 1420.9093 1434.3034 1477.4466 1480.7350 1488.7619 1503.0483 1758.9943 1774.1906 3067.3052 3090.5125 3117.4388 3119.3678 3155.8964 3170.6277 3181.6049 3193.0965 Zero-point correction (Hartree): 0.142818 isoprene4NO31OOE.pmptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91628141 Electronic state : 2-A Cartesian coordinates (Angs): O 3.706231 -0.304743 1.248598 O 3.798169 -0.203489 -0.041739 C 2.611981 -0.720774 -0.694812 C 1.413170 0.130295 -0.397057 C 0.330178 -0.451736 0.107247 C -0.950942 0.222299 0.461271 O -1.974937 -0.516488 -0.240233 N -3.260011 -0.092170 0.032542 O -3.389175 0.835126 0.782463 O -4.094455 -0.722623 -0.535621 H 2.869880 -0.685022 -1.753744 H 2.479108 -1.750729 -0.371436 C 1.585037 1.584996 -0.713436 H 0.354443 -1.515985 0.312939 H -1.148319 0.157052 1.531359 H -0.993462 1.264865 0.161040 H 2.322207 2.026047 -0.040869 H 0.663561 2.151908 -0.626252 H 1.969444 1.704317 -1.727854 Rotational constants (GHz): 3.3558800 0.3733900 0.3680100 Vibrational harmonic frequencies (cm-1): 19.7418 38.6270 53.2663 69.0633 96.6507 136.3116 140.0211 239.0806 261.5696 302.5679 333.9926 454.1583 470.7564 519.5281 615.1831 658.2229 750.5275 805.1513 823.2807 889.0437 949.6293 956.6432 1001.4928 1015.9749 1052.1655 1067.5046 1080.1323 1153.7177 1230.5470 1238.8336 1281.1678 1296.4747 1353.1871 1388.4269 1392.8474 1428.2575 1441.1061 1477.7946 1488.2969 1491.9953 1513.6648 1758.4619 1780.3030 3067.0679 3090.5189 3094.3695 3119.2887 3155.8435 3161.0576 3177.9931 3185.3714 Zero-point correction (Hartree): 0.142538 isoprene4NO31OOE.ppmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91694504 Electronic state : 2-A Cartesian coordinates (Angs): O 3.982124 0.434468 0.485698 O 3.372023 -0.571591 -0.063462 C 2.082754 -0.821910 0.545325 C 1.011657 -0.037285 -0.157152 C -0.005230 -0.692590 -0.711061 C -1.162062 -0.025609 -1.394336 O -1.993090 0.735032 -0.489760 N -2.706905 -0.039918 0.402606 O -2.642047 -1.231483 0.277444 O -3.315704 0.599987 1.199982 H 1.923967 -1.893280 0.448233 H 2.172294 -0.538629 1.593746 C 1.171578 1.451649 -0.136119 H -0.034382 -1.773494 -0.660031 H -0.836496 0.743964 -2.090522 H -1.780935 -0.744763 -1.923284 H 0.349003 1.964666 -0.625859 H 2.108879 1.738650 -0.614477 H 1.227380 1.805485 0.894802 Rotational constants (GHz): 2.7323300 0.4657900 0.4556400 Vibrational harmonic frequencies (cm-1): 28.8811 51.2212 68.4787 80.5074 96.1357 145.4254 200.2071 212.4485 280.2006 328.2661 385.4542 457.2288 486.1845 569.9400 611.2092 656.9175 725.5690 809.8598 824.4061 894.5947 933.3762 937.2196 989.9413 996.8864 1025.2983 1063.7689 1086.7543 1140.7026 1238.8309 1244.1051 1308.0254 1315.4622 1362.0846 1380.9163 1391.6672 1423.4392 1431.6286 1472.6593 1483.6627 1486.5346 1507.1030 1756.8067 1762.8385 3068.5697 3092.8996 3116.9539 3121.5871 3162.9234 3166.0355 3173.4913 3200.8372 Zero-point correction (Hartree): 0.142969 isoprene4NO31OOE.ppmpc ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04764124 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93794366 T1 diagnostic: 0.023939 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90297175 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91464069 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91008387 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91970783 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68750243 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67906260 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91793587 Electronic state : 2-A Cartesian coordinates (Angs): O 3.980451 -0.597797 -0.080643 O 3.370430 0.533277 -0.265487 C 2.097080 0.360910 -0.933233 C 1.002611 0.141919 0.073215 C 0.000978 1.017040 0.118197 C -1.185474 0.964109 1.022556 O -2.414936 0.888460 0.267859 N -2.672125 -0.356844 -0.276411 O -1.956281 -1.264138 0.044389 O -3.610540 -0.363238 -1.007607 H 1.948083 1.277154 -1.499492 H 2.207398 -0.493212 -1.600790 C 1.153552 -1.079766 0.924927 H 0.012338 1.863541 -0.560484 H -1.150673 0.154130 1.742784 H -1.312615 1.906604 1.552434 H 0.284135 -1.267576 1.545974 H 2.034120 -0.988955 1.562582 H 1.316614 -1.951560 0.289802 Rotational constants (GHz): 2.8729400 0.4670800 0.4508700 Vibrational harmonic frequencies (cm-1): 33.4967 59.4818 64.1792 82.8285 96.8970 148.5799 183.7688 251.0057 271.1703 335.9193 381.6585 471.4618 487.9390 543.3135 601.5131 657.8099 703.0221 795.7445 822.3537 901.9681 933.0838 943.7409 989.8431 1004.3669 1052.1797 1061.5986 1076.4920 1142.9284 1238.0190 1242.8895 1303.4884 1314.6118 1353.9098 1376.9536 1395.2890 1422.6730 1435.2202 1472.6425 1478.5186 1485.8276 1502.3246 1760.4586 1767.9199 3070.9560 3092.1091 3115.1364 3122.4191 3161.6409 3168.1839 3180.1926 3192.5947 Zero-point correction (Hartree): 0.142960 isoprene4NO31OOE.ppmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91634176 Electronic state : 2-A Cartesian coordinates (Angs): O 4.415669 0.339465 0.068519 O 3.637905 -0.479021 -0.572391 C 2.543568 -0.945503 0.253455 C 1.368411 -0.015514 0.143419 C 0.221178 -0.501539 -0.322422 C -1.052163 0.252524 -0.501306 O -2.054450 -0.531644 0.180886 N -3.337399 -0.037017 0.053075 O -3.479710 0.976333 -0.572809 O -4.155555 -0.703905 0.602648 H 2.308950 -1.938844 -0.121141 H 2.923391 -0.996864 1.273534 C 1.626965 1.391643 0.587812 H 0.174706 -1.542066 -0.624656 H -1.030630 1.252116 -0.078023 H -1.325668 0.323500 -1.554368 H 0.727355 1.998723 0.614174 H 2.343741 1.870487 -0.080974 H 2.081322 1.392575 1.579365 Rotational constants (GHz): 4.1085700 0.3551100 0.3416900 Vibrational harmonic frequencies (cm-1): 26.0300 46.3507 60.1482 87.4408 112.8535 140.6139 180.8212 235.0522 248.2904 293.8835 344.5669 457.1798 475.7579 541.6275 606.1515 651.1352 747.8516 806.3722 822.9999 897.6715 939.9763 961.6122 993.5956 1018.1903 1057.8571 1068.2733 1082.9362 1149.9440 1236.5648 1239.3505 1279.2047 1315.5394 1351.8859 1378.2193 1395.1066 1431.2361 1440.6943 1474.1268 1488.1421 1489.9711 1512.8203 1759.0210 1774.6144 3070.8607 3091.7911 3094.0180 3122.6683 3160.5899 3163.8946 3177.0939 3183.5266 Zero-point correction (Hartree): 0.142809 isoprene4NO31OOE.pppmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91724860 Electronic state : 2-A Cartesian coordinates (Angs): O -3.615205 -1.025204 0.113638 O -2.760084 -0.750114 -0.823928 C -2.277894 0.610338 -0.734988 C -1.041659 0.681758 0.118868 C 0.059456 1.207236 -0.412666 C 1.361636 1.435023 0.281646 O 2.426997 0.690975 -0.348179 N 2.424850 -0.662593 -0.057613 O 1.659777 -1.050958 0.779780 O 3.220776 -1.277604 -0.692414 H -2.075419 0.909869 -1.760696 H -3.091523 1.201495 -0.314866 C -1.197389 0.164584 1.514778 H 0.043359 1.516420 -1.452677 H 1.702089 2.460010 0.144767 H 1.336938 1.207505 1.341683 H -2.017095 0.679667 2.018356 H -0.292810 0.265803 2.104397 H -1.462485 -0.893005 1.485329 Rotational constants (GHz): 2.1536600 0.5361900 0.5022600 Vibrational harmonic frequencies (cm-1): 32.8378 67.3039 69.2755 75.8833 108.1244 158.1428 201.3643 225.7145 297.9933 333.2459 383.7345 429.1653 500.0680 551.0542 605.5881 644.8843 697.9928 818.2056 828.8169 885.6495 930.9986 944.8838 997.1820 998.8024 1043.3495 1065.4020 1080.1188 1140.0915 1240.4285 1242.0919 1303.7032 1317.0433 1352.7718 1378.8541 1395.2670 1424.3534 1434.8555 1468.8126 1479.3738 1487.1388 1501.7892 1761.7764 1770.1923 3071.2132 3089.5245 3115.2059 3124.1688 3158.8990 3168.7101 3181.2048 3194.0503 Zero-point correction (Hartree): 0.143017 isoprene4NO31OOE.ppppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91663872 Electronic state : 2-A Cartesian coordinates (Angs): O 3.571230 -0.988139 -0.480780 O 2.729914 -1.025262 0.507332 C 2.277944 0.297684 0.881778 C 1.067897 0.689557 0.083659 C -0.053004 1.006458 0.727226 C -1.312599 1.453673 0.047172 O -1.930481 0.412430 -0.739735 N -2.469603 -0.614166 0.012335 O -2.451382 -0.494470 1.205933 O -2.899866 -1.505018 -0.648028 H 2.054695 0.232439 1.944017 H 3.114140 0.973613 0.703005 C 1.238967 0.696993 -1.403985 H -0.088284 0.931918 1.806550 H -2.037263 1.835594 0.760672 H -1.122148 2.213308 -0.707865 H 2.122215 1.273858 -1.681707 H 0.368591 1.095027 -1.918519 H 1.404718 -0.319111 -1.765376 Rotational constants (GHz): 2.0394200 0.5352500 0.5139400 Vibrational harmonic frequencies (cm-1): 27.4462 55.5372 69.8543 89.9715 110.9894 140.2807 178.3577 246.3394 280.6797 332.0498 383.5625 411.5809 505.4562 578.3788 601.9203 663.6653 740.9861 802.4336 821.9271 893.0360 932.0602 938.0817 989.1154 1003.4424 1025.7468 1057.7756 1086.2966 1138.7194 1239.7811 1245.7634 1306.8444 1315.1663 1361.0211 1381.6456 1391.8100 1423.8599 1431.2512 1470.4826 1481.4463 1483.6325 1505.2305 1758.4842 1763.8815 3068.3673 3091.1416 3114.1553 3122.4811 3162.5662 3163.5095 3168.0319 3201.1810 Zero-point correction (Hartree): 0.142972 isoprene4NO31OOE.ppptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91587745 Electronic state : 2-A Cartesian coordinates (Angs): O 4.267272 -0.026822 -0.730560 O 3.377407 -0.916347 -0.409563 C 2.623938 -0.530204 0.763619 C 1.395539 0.243477 0.371200 C 0.211912 -0.214946 0.768561 C -1.108534 0.446695 0.564502 O -1.947578 -0.561671 -0.037752 N -3.255875 -0.162269 -0.227524 O -3.544933 0.956564 0.095089 O -3.942068 -1.009461 -0.704011 H 2.368894 -1.463589 1.259870 H 3.296241 0.064074 1.382226 C 1.654199 1.494669 -0.411007 H 0.167923 -1.146925 1.321734 H -1.554272 0.744531 1.513984 H -1.065801 1.312849 -0.088495 H 2.308811 2.160714 0.153765 H 0.746102 2.033355 -0.661718 H 2.180092 1.254628 -1.335568 Rotational constants (GHz): 3.3439400 0.3694400 0.3566000 Vibrational harmonic frequencies (cm-1): 24.8916 41.7401 54.3751 96.4529 99.5214 137.5206 163.4591 226.1584 251.4863 304.2742 353.3426 412.0996 487.5557 548.3582 606.4835 642.9068 744.3415 821.7394 836.4807 880.3250 941.8927 960.9409 995.6075 1011.1768 1052.8863 1076.0381 1081.3418 1147.5482 1237.1760 1239.6573 1280.1136 1316.4034 1352.3857 1378.5689 1394.7692 1430.1356 1441.7767 1472.0607 1483.8766 1491.1170 1512.0265 1759.4011 1776.5082 3069.8932 3089.9599 3091.0978 3122.9132 3160.3345 3161.7308 3176.3280 3184.3720 Zero-point correction (Hartree): 0.142667 isoprene4NO31OOE.tccpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91530822 Electronic state : 2-A Cartesian coordinates (Angs): O 3.864806 -1.245827 -0.266651 O 2.687554 -0.879253 0.137337 C 2.325088 0.393838 -0.421212 C 0.974257 0.822209 0.060978 C 0.238332 0.065607 0.868866 C -1.124332 0.462316 1.354632 O -2.088899 0.604750 0.287681 N -2.437370 -0.587655 -0.317130 O -2.013432 -1.599102 0.166332 O -3.141942 -0.444354 -1.266318 H 3.091923 1.113415 -0.127486 H 2.343168 0.296268 -1.508768 C 0.557177 2.155331 -0.487038 H 0.607780 -0.897229 1.190652 H -1.506789 -0.244518 2.085083 H -1.134305 1.460110 1.788921 H -0.358433 2.523316 -0.033615 H 0.384190 2.082494 -1.562704 H 1.346241 2.894208 -0.336589 Rotational constants (GHz): 1.9183600 0.5450100 0.4903300 Vibrational harmonic frequencies (cm-1): 37.3158 42.2103 63.8118 78.1441 88.3043 138.8231 164.0461 190.4869 251.7595 340.4570 392.6907 422.8903 450.7647 510.1958 609.2049 665.2937 737.0660 821.7145 840.0774 868.5353 932.3091 981.5075 988.7708 1017.5944 1024.8565 1074.8341 1080.9245 1140.4288 1235.1112 1257.2456 1295.1571 1307.5668 1358.9839 1371.6980 1412.8337 1424.3801 1435.2587 1481.3057 1484.0187 1489.8298 1507.1179 1757.8447 1768.7048 3060.4988 3067.4065 3109.2257 3113.1811 3113.8420 3165.0319 3173.2891 3228.0097 Zero-point correction (Hartree): 0.142551 isoprene4NO31OOE.tccpm ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91329424 Electronic state : 2-A Cartesian coordinates (Angs): O -4.234673 -0.129980 0.462082 O -2.992932 -0.443454 0.253205 C -2.215094 0.718415 -0.079675 C -0.788135 0.356053 -0.368406 C -0.393423 -0.910590 -0.359443 C 0.962821 -1.501200 -0.585115 O 2.039842 -0.572993 -0.758994 N 2.448549 0.058627 0.401787 O 1.953624 -0.294050 1.433200 O 3.267529 0.901359 0.206709 H -2.683692 1.189449 -0.945843 H -2.276283 1.409650 0.763930 C 0.053073 1.583836 -0.605023 H -1.132174 -1.675094 -0.148981 H 1.209064 -2.187321 0.224679 H 0.987488 -2.059456 -1.521233 H 0.882374 1.406270 -1.281471 H 0.450718 1.959723 0.341173 H -0.559898 2.380244 -1.028401 Rotational constants (GHz): 2.6243900 0.5171700 0.4887300 Vibrational harmonic frequencies (cm-1): 30.9621 70.3613 85.4235 94.5995 118.3989 151.2287 179.1923 228.9476 269.6138 319.9986 372.6515 433.2838 462.5943 485.6300 604.6311 686.7807 763.5214 814.5457 821.4440 841.3491 927.5606 974.9657 997.9244 1011.5240 1037.9085 1075.7076 1078.7778 1146.9940 1222.2825 1260.4551 1296.3551 1318.7713 1362.0922 1376.5921 1412.4135 1426.1943 1433.5817 1483.8760 1486.7582 1498.4488 1513.4449 1761.2455 1790.9219 3057.4622 3064.1464 3088.5416 3108.7160 3113.4263 3128.9413 3181.1507 3190.8723 Zero-point correction (Hartree): 0.142757 isoprene4NO31OOE.tcpmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91658344 Electronic state : 2-A Cartesian coordinates (Angs): O 3.881792 -1.267274 -0.394405 O 2.706878 -0.943149 0.050730 C 2.348841 0.386273 -0.360697 C 0.994539 0.765253 0.157296 C 0.248869 -0.093306 0.845749 C -1.102372 0.183248 1.416481 O -2.102334 -0.692700 0.847193 N -2.490145 -0.358422 -0.435194 O -2.099070 0.684153 -0.883606 O -3.197791 -1.171166 -0.938959 H 3.117377 1.065576 0.013559 H 2.368695 0.411302 -1.452064 C 0.630102 2.175383 -0.200566 H 0.624546 -1.091953 1.028780 H -1.145047 -0.097687 2.467266 H -1.424752 1.213573 1.312736 H 1.302337 2.877940 0.296074 H -0.392423 2.424946 0.058553 H 0.744604 2.325244 -1.275749 Rotational constants (GHz): 1.9510900 0.5262100 0.4870100 Vibrational harmonic frequencies (cm-1): 38.5546 47.5246 57.2337 75.2587 95.2195 142.7711 155.7212 197.6825 277.9222 371.4627 372.5498 419.9166 449.3169 510.7768 596.5515 649.4615 702.6309 821.9924 824.4337 901.9611 933.8821 983.5414 990.9632 1009.4413 1055.9704 1068.5313 1082.9004 1146.6254 1232.3276 1258.3325 1295.8512 1301.6136 1354.8018 1378.1244 1413.2478 1422.5196 1439.2557 1478.3653 1484.2975 1489.2047 1507.7506 1757.9600 1776.7304 3060.7944 3067.9956 3109.4044 3113.6269 3116.4403 3177.0798 3194.3018 3205.7950 Zero-point correction (Hartree): 0.142651 isoprene4NO31OOE.tcptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91451033 Electronic state : 2-A Cartesian coordinates (Angs): O -4.182815 -1.426048 -0.027989 O -2.959587 -1.029381 -0.201712 C -2.791075 0.326810 0.240580 C -1.375326 0.782625 0.055042 C -0.432637 -0.043287 -0.386508 C 0.989760 0.321124 -0.642600 O 1.765863 -0.490975 0.267727 N 3.130516 -0.360474 0.111688 O 3.522175 0.409730 -0.721397 O 3.758145 -1.049187 0.852338 H -3.482098 0.949375 -0.331723 H -3.080014 0.369755 1.292615 C -1.201302 2.228984 0.415898 H -0.690237 -1.071310 -0.604759 H 1.282323 0.070260 -1.661764 H 1.215799 1.368089 -0.465239 H -1.713348 2.865524 -0.308402 H -0.160918 2.533112 0.461370 H -1.651882 2.427858 1.389876 Rotational constants (GHz): 2.4306500 0.4047800 0.3665000 Vibrational harmonic frequencies (cm-1): 21.0544 51.9420 56.8152 73.6574 113.1184 127.7178 131.5705 162.4773 272.1210 318.6108 342.4186 406.9858 449.8827 500.9729 588.0310 645.5432 746.6721 822.7089 839.0797 894.2900 959.7838 984.9691 993.2580 1020.8498 1064.9287 1071.6932 1082.5860 1155.2038 1226.9311 1258.9050 1275.7717 1294.6076 1354.2672 1375.1829 1413.7796 1428.7629 1442.8439 1482.3466 1486.5133 1493.2948 1520.3425 1755.9475 1780.9378 3061.2561 3066.4856 3097.9420 3108.7209 3112.9264 3162.5820 3184.5770 3210.2008 Zero-point correction (Hartree): 0.142372 isoprene4NO31OOE.tlctc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91458695 Electronic state : 2-A Cartesian coordinates (Angs): O 4.419681 -0.791693 0.458683 O 3.155963 -0.780939 0.164457 C 2.653677 0.563521 0.098094 C 1.199263 0.571195 -0.254242 C 0.514475 -0.549121 -0.458290 C -0.943128 -0.572357 -0.799133 O -1.648691 -0.191251 0.406966 N -3.023032 -0.174667 0.272753 O -3.480213 -0.477768 -0.794374 O -3.589781 0.151923 1.267787 H 2.825329 1.030461 1.070166 H 3.240980 1.099381 -0.650281 C 0.620365 1.953018 -0.313553 H 1.008185 -1.505026 -0.359116 H -1.203727 0.130099 -1.589115 H -1.270134 -1.564797 -1.097372 H 0.579856 2.383128 0.689122 H -0.388785 1.962217 -0.715282 H 1.245935 2.607506 -0.922805 Rotational constants (GHz): 2.9414100 0.4040600 0.3896500 Vibrational harmonic frequencies (cm-1): 28.9020 49.3114 55.4445 72.4618 115.6815 128.3489 147.1962 161.0674 274.9497 307.6632 331.4486 416.3088 456.4825 499.1601 612.1484 635.1179 757.4513 822.7725 853.6335 859.2245 955.7109 982.4199 992.8849 1022.6027 1061.4285 1069.7951 1082.2568 1139.8838 1232.9293 1256.9469 1279.1280 1295.1155 1359.0962 1369.7416 1414.1736 1429.8414 1440.9055 1482.3674 1484.8092 1490.9143 1527.3216 1755.2399 1769.3986 3060.6769 3067.6877 3101.8415 3110.2365 3114.8562 3157.5965 3169.4604 3226.0460 Zero-point correction (Hartree): 0.142358 isoprene4NO31OOE.tpcmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624089 Electronic state : 2-A Cartesian coordinates (Angs): O -4.375345 -0.551795 -0.370322 O -3.321345 -0.000593 0.145447 C -2.106549 -0.615973 -0.352829 C -0.949943 0.215812 0.109567 C -0.016582 -0.336663 0.878814 C 1.210854 0.383214 1.353580 O 2.089946 0.771537 0.275722 N 2.708145 -0.291488 -0.353949 O 2.536640 -1.385031 0.108330 O 3.353903 0.032721 -1.299333 H -2.070149 -1.633301 0.031663 H -2.188490 -0.632557 -1.440394 C -0.933535 1.627827 -0.392260 H -0.113687 -1.373689 1.173393 H 0.971745 1.346854 1.798419 H 1.769776 -0.210261 2.071314 H -0.817163 1.632665 -1.478203 H -0.122672 2.214439 0.029840 H -1.882228 2.116248 -0.168370 Rotational constants (GHz): 2.7192400 0.4479500 0.4383100 Vibrational harmonic frequencies (cm-1): 32.1093 49.0128 54.7039 71.5211 83.3635 124.0162 184.0375 195.4406 272.5506 341.6788 386.8326 402.2043 501.7141 513.6613 613.7010 660.8744 733.9853 821.2140 835.1684 886.0094 932.7918 957.1743 995.1426 1008.1790 1026.6114 1071.0923 1076.9668 1136.4267 1237.1911 1245.9469 1289.1392 1306.3861 1364.6530 1387.1141 1392.7164 1424.2715 1429.5931 1477.6712 1491.3079 1495.8364 1506.9224 1758.8489 1769.2155 3064.8404 3083.1684 3116.2244 3121.2196 3148.6256 3166.3051 3172.0976 3200.0867 Zero-point correction (Hartree): 0.142653 isoprene4NO31OOE.tpcpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91327640 Electronic state : 2-A Cartesian coordinates (Angs): O -4.058807 -0.665835 -0.418441 O -2.764689 -0.589260 -0.429556 C -2.302239 0.605389 0.250176 C -0.817665 0.488074 0.420506 C -0.052346 1.438973 -0.104219 C 1.433435 1.618476 -0.085377 O 2.191058 0.556494 0.499609 N 2.278224 -0.585282 -0.283184 O 1.813886 -0.539679 -1.384904 O 2.823798 -1.484951 0.272793 H -2.595418 1.461362 -0.354542 H -2.819696 0.633209 1.210041 C -0.376007 -0.738700 1.173741 H -0.542519 2.241460 -0.647068 H 1.796404 1.807688 -1.095362 H 1.707623 2.470360 0.537658 H 0.544774 -0.589867 1.728185 H -0.238528 -1.573785 0.483208 H -1.153249 -1.040876 1.875197 Rotational constants (GHz): 2.2382600 0.5562500 0.5105100 Vibrational harmonic frequencies (cm-1): 31.5544 46.4689 68.6634 86.0903 104.7591 126.0936 166.4620 261.7390 286.0125 306.9676 372.0373 421.2632 471.0030 522.3344 604.0323 687.4724 762.7189 817.0554 834.2487 840.7046 922.1981 954.0104 998.9302 1010.6845 1031.8309 1067.1079 1075.5382 1147.7234 1227.6900 1241.2375 1290.0263 1319.0954 1372.5338 1388.4800 1391.2699 1421.2959 1434.4548 1482.0546 1491.3231 1493.8048 1510.3341 1767.1950 1782.9845 3065.9413 3079.7563 3087.0144 3122.7021 3127.7926 3143.8729 3164.2169 3180.3175 Zero-point correction (Hartree): 0.142639 isoprene4NO31OOE.tpmmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91624096 Electronic state : 2-A Cartesian coordinates (Angs): O 4.375351 -0.553107 0.369743 O 3.321673 -0.000017 -0.144614 C 2.106584 -0.616269 0.351945 C 0.950147 0.216148 -0.109720 C 0.016474 -0.335628 -0.879093 C -1.211036 0.384730 -1.353048 O -2.090149 0.771779 -0.274713 N -2.708347 -0.291952 0.353721 O -2.536823 -1.384958 -0.109763 O -3.354058 0.031188 1.299516 H 2.070518 -1.632979 -0.034195 H 2.187841 -0.634475 1.439548 C 0.934016 1.627793 0.393209 H 0.113234 -1.372466 -1.174483 H -0.972080 1.348916 -1.796765 H -1.769903 -0.207996 -2.071459 H 0.122857 2.214661 -0.027988 H 1.882505 2.116473 0.168965 H 0.818394 1.631814 1.479222 Rotational constants (GHz): 2.7189500 0.4479100 0.4382500 Vibrational harmonic frequencies (cm-1): 32.1781 48.9581 54.5304 71.6211 83.2894 124.1030 184.0841 195.3940 272.5708 341.6760 386.9281 402.2453 501.7213 513.6186 613.7167 660.8660 733.9665 821.2096 835.1505 886.0153 932.8277 957.2067 995.1813 1008.1414 1026.6180 1071.1010 1076.9774 1136.3891 1237.2343 1245.9713 1289.1996 1306.4025 1364.6741 1387.1519 1392.7208 1424.2919 1429.6002 1477.6796 1491.3259 1495.7996 1507.0100 1758.8754 1769.2030 3064.8656 3083.0305 3116.2161 3121.2234 3148.6207 3166.2633 3171.9979 3199.9966 Zero-point correction (Hartree): 0.142653 isoprene4NO31OOE.tpmpc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91728839 Electronic state : 2-A Cartesian coordinates (Angs): O -4.389842 -0.123480 -0.641334 O -3.327035 -0.138131 0.100834 C -2.121802 -0.156218 -0.705341 C -0.951676 0.031734 0.212300 C -0.022456 -0.918480 0.266644 C 1.222789 -0.896202 1.089778 O 2.401437 -0.950384 0.255940 N 2.703104 0.239825 -0.380270 O 2.068540 1.211348 -0.075781 O 3.591925 0.139324 -1.164350 H -2.210908 0.664219 -1.418616 H -2.094149 -1.106991 -1.233714 C -0.950441 1.325103 0.967326 H -0.146899 -1.808047 -0.341733 H 1.322943 -1.812642 1.668583 H 1.290288 -0.044585 1.757785 H -1.838646 1.390521 1.596801 H -0.068754 1.457056 1.584813 H -0.994288 2.156658 0.261262 Rotational constants (GHz): 2.8583800 0.4417300 0.4342900 Vibrational harmonic frequencies (cm-1): 39.5687 54.2222 58.3033 65.2061 83.4570 127.8316 171.6340 239.3240 261.6864 356.4623 375.6512 409.9197 500.8970 514.6650 595.5788 656.6041 706.0335 816.5117 822.0554 898.0567 932.2259 968.3309 997.5093 1013.6158 1046.0519 1064.0222 1076.5480 1138.5313 1236.9378 1243.2288 1289.4477 1304.1319 1354.0946 1389.8970 1392.9070 1422.4070 1432.7389 1480.0372 1482.4363 1495.4903 1504.3909 1759.9682 1774.9492 3067.4913 3082.1703 3116.8630 3120.8470 3147.9613 3170.5679 3182.2706 3194.1254 Zero-point correction (Hartree): 0.142695 isoprene4NO31OOE.tpmtc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91554450 Electronic state : 2-A Cartesian coordinates (Angs): O 4.755554 -0.581668 -0.208108 O 3.605182 -0.032472 -0.444412 C 2.562467 -0.620616 0.373952 C 1.324376 0.206724 0.206341 C 0.227666 -0.374492 -0.270090 C -1.092345 0.279608 -0.497536 O -2.050182 -0.554171 0.189042 N -3.362225 -0.155891 0.022585 O -3.562512 0.826068 -0.636545 O -4.142180 -0.862945 0.577114 H 2.428393 -1.649742 0.047243 H 2.925823 -0.600925 1.402308 C 1.472141 1.640160 0.619188 H 0.265981 -1.423178 -0.543484 H -1.151735 1.290224 -0.105064 H -1.346654 0.299297 -1.557534 H 0.541352 2.196773 0.576152 H 2.199128 2.138344 -0.023428 H 1.860559 1.693629 1.637850 Rotational constants (GHz): 3.9699600 0.3428800 0.3297800 Vibrational harmonic frequencies (cm-1): 25.9150 42.2204 61.1122 68.0925 81.6479 136.7914 143.6777 205.2848 250.7470 294.6335 347.6316 409.4547 480.2701 512.7060 589.7785 658.3579 749.6103 820.2303 829.3400 892.4930 952.5512 973.5231 1007.4208 1017.9773 1054.2516 1071.1410 1078.9669 1147.1601 1238.1907 1238.9750 1281.0782 1289.6638 1352.7608 1390.8023 1392.5031 1428.6793 1440.9743 1481.0155 1492.1051 1496.9206 1512.7902 1759.2647 1779.4133 3067.2995 3082.8418 3092.4889 3120.2830 3148.8968 3160.8467 3178.5113 3185.0900 Zero-point correction (Hartree): 0.142418 isoprene4NO31OOE.tppmc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91657703 Electronic state : 2-A Cartesian coordinates (Angs): O -3.949549 -1.155487 -0.352813 O -2.731027 -0.875219 -0.010438 C -2.315210 0.402750 -0.551998 C -0.993508 0.760762 0.059122 C 0.043167 0.976478 -0.745927 C 1.411983 1.409526 -0.335510 O 2.404915 0.433652 -0.716537 N 2.441086 -0.688399 0.094331 O 1.774040 -0.676683 1.090574 O 3.165989 -1.537188 -0.315584 H -2.262785 0.300366 -1.634143 H -3.091866 1.120995 -0.284912 C -1.000435 0.865906 1.553294 H -0.086190 0.838068 -1.814247 H 1.731651 2.280131 -0.905739 H 1.501916 1.626527 0.723342 H -1.707327 1.635506 1.870458 H -0.023823 1.089772 1.968064 H -1.340110 -0.077710 1.981355 Rotational constants (GHz): 2.0596400 0.5143300 0.4825900 Vibrational harmonic frequencies (cm-1): 34.8200 54.4606 60.4063 71.6623 78.6259 127.0973 178.4394 219.5229 277.0481 348.7625 382.9288 398.4878 472.9782 530.8791 602.2066 648.4624 701.2457 820.5416 839.8603 893.7320 930.0128 956.6852 999.0741 1013.5291 1047.3046 1064.8405 1078.0243 1137.7822 1240.3953 1244.1365 1289.6170 1302.8700 1353.4438 1391.7363 1392.9495 1421.8293 1433.2718 1472.7071 1486.7567 1494.8546 1504.6785 1763.0367 1777.7652 3065.3101 3079.9066 3114.7295 3121.2663 3145.3720 3168.7632 3182.1759 3194.2452 Zero-point correction (Hartree): 0.142639 isoprene4NO31OOE.tpppc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91584467 Electronic state : 2-A Cartesian coordinates (Angs): O 3.933019 -1.221574 -0.041555 O 2.721841 -0.832977 -0.291844 C 2.307462 0.215096 0.619000 C 1.000584 0.761512 0.134043 C -0.052110 0.754999 0.946938 C -1.394209 1.316682 0.582372 O -2.045603 0.581447 -0.475578 N -2.460237 -0.684563 -0.105840 O -2.323790 -0.997444 1.044095 O -2.918077 -1.310820 -1.007402 H 2.236766 -0.219975 1.613912 H 3.092838 0.972309 0.598696 C 1.007044 1.293746 -1.266624 H 0.035923 0.310950 1.930067 H -2.055680 1.361058 1.442835 H -1.315956 2.308586 0.142236 H 1.828553 2.000700 -1.397041 H 0.072702 1.778961 -1.534685 H 1.174770 0.478093 -1.971242 Rotational constants (GHz): 1.9763900 0.5201600 0.4869000 Vibrational harmonic frequencies (cm-1): 30.6809 46.6244 63.4666 79.1463 100.4832 120.8141 170.9157 228.6100 266.6311 334.6382 393.0865 398.6623 470.5938 538.4954 606.2900 664.9718 743.3804 821.5198 827.8301 885.6519 931.3831 957.7564 994.0885 1012.2646 1026.7185 1068.5939 1075.3209 1135.3298 1238.2110 1247.6357 1290.3329 1307.5825 1362.9819 1386.7975 1392.0889 1423.9318 1429.0910 1477.9597 1486.2339 1494.1461 1507.0474 1760.5390 1769.0291 3064.5113 3077.6653 3114.7587 3120.0170 3145.6093 3164.9455 3169.8159 3203.0093 Zero-point correction (Hartree): 0.142677 isoprene4NO31OOE.tpptc ~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91514023 Electronic state : 2-A Cartesian coordinates (Angs): O 4.551115 -0.944464 -0.268691 O 3.334857 -0.580461 -0.531158 C 2.650150 -0.131086 0.664810 C 1.355110 0.498005 0.246660 C 0.219801 -0.007695 0.718420 C -1.150429 0.533689 0.490244 O -1.928010 -0.588090 0.022253 N -3.266962 -0.303758 -0.162499 O -3.628472 0.819577 0.053928 O -3.901295 -1.242139 -0.526225 H 2.506543 -0.997542 1.307279 H 3.313068 0.585988 1.151161 C 1.501418 1.688365 -0.653030 H 0.260275 -0.882894 1.357622 H -1.591984 0.897451 1.418514 H -1.187267 1.328639 -0.248385 H 2.014663 2.494065 -0.123755 H 0.552573 2.070270 -1.015929 H 2.118996 1.427280 -1.512490 Rotational constants (GHz): 3.1420600 0.3628800 0.3433100 Vibrational harmonic frequencies (cm-1): 27.9924 41.4909 51.0599 73.9172 94.5235 136.4902 147.5446 191.2313 257.6718 296.6347 348.4273 397.7859 459.2063 525.0351 594.0775 652.4407 747.2390 821.8588 851.1724 886.3095 952.3320 965.9156 1005.1893 1019.5846 1055.5377 1071.5939 1080.9326 1145.7788 1237.5963 1239.2280 1278.5144 1290.0614 1352.2771 1390.4223 1392.0995 1426.8614 1440.4007 1478.4528 1495.5755 1496.1707 1512.8549 1759.9093 1782.2832 3064.7718 3081.1761 3089.2338 3121.6346 3146.2637 3160.0362 3177.3618 3183.4658 Zero-point correction (Hartree): 0.142376 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.isoprene4NO31OOE.1-5HshiftCH3.pmt 6.506e+42 0.05 0.05 1.205e+43 23.5 TS.isoprene4NO31OOE.1-5HshiftCH3.mpm 3.640e+42 0.00 0.00 7.279e+42 14.2 TS.isoprene4NO31OOE.1-5HshiftCH3.ptt 1.224e+43 0.72 0.72 7.252e+42 14.1 TS.isoprene4NO31OOE.1-5HshiftCH3.ppt 7.713e+42 0.48 0.48 6.878e+42 13.4 TS.isoprene4NO31OOE.1-5HshiftCH3.mtp 1.256e+43 0.80 0.80 6.543e+42 12.8 TS.isoprene4NO31OOE.1-5HshiftCH3.hpm 1.174e+43 0.91 0.91 5.078e+42 9.9 TS.isoprene4NO31OOE.1-5HshiftCH3.mmt 7.286e+42 0.74 0.74 4.153e+42 8.1 TS.isoprene4NO31OOE.1-5HshiftCH3.cpt 5.475e+42 0.99 0.99 2.049e+42 3.99 Total 5.128e+43 100 TS.isoprene4NO31OOE.1-5HshiftCH3.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87183455 Electronic state : 2-A Cartesian coordinates (Angs): H 1.949046 -1.307440 -0.569963 O 3.135214 -1.143121 -0.360689 O 3.192555 0.213714 -0.148060 C 2.222665 0.544845 0.838031 C 0.873503 0.334936 0.182971 C 0.675166 -1.053663 -0.219539 H 2.401894 1.585266 1.098018 H 2.358629 -0.101458 1.708266 H 0.645471 -1.776546 0.592986 H 0.010543 -1.273064 -1.044118 C 0.108641 1.402481 -0.074265 C -1.244535 1.466894 -0.707775 H 0.472107 2.377951 0.232015 O -1.871998 0.204546 -0.942155 N -2.324021 -0.431045 0.206533 O -2.692491 -1.543995 0.002535 O -2.300234 0.188052 1.229867 H -1.907519 2.099615 -0.118612 H -1.179025 1.886471 -1.712845 Rotational constants (GHz): 2.3001300 0.6075100 0.5492800 Vibrational harmonic frequencies (cm-1): i1956.7176 30.8855 60.4694 79.2835 100.7807 204.6724 232.6437 276.4524 337.0670 398.2228 403.4707 482.1348 520.0422 574.1814 604.2225 660.6496 690.4378 762.7669 816.1082 836.6802 864.5133 922.5625 956.1252 975.7560 1006.3721 1024.2253 1058.3787 1088.6765 1107.4095 1147.8429 1197.3839 1223.2469 1271.0704 1310.6229 1349.9623 1376.4976 1387.1451 1428.8064 1462.3317 1478.4899 1484.2465 1579.8554 1711.0571 1766.8462 3066.8404 3084.3056 3116.5320 3126.4647 3157.2620 3172.8952 3229.6505 Zero-point correction (Hartree): 0.137156 TS.isoprene4NO31OOE.1-5HshiftCH3.hpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87214290 Electronic state : 2-A Cartesian coordinates (Angs): H -3.075789 1.020028 -0.219807 O -3.946829 0.176232 -0.179117 O -3.219781 -0.982220 -0.297450 C -2.189074 -0.960431 0.684935 C -1.233711 0.125982 0.244764 C -1.866909 1.435167 0.213282 H -1.733654 -1.947236 0.664124 H -2.627294 -0.752889 1.663726 H -2.225910 1.806621 1.169901 H -1.466356 2.199280 -0.440947 C -0.018620 -0.207176 -0.216460 C 0.995491 0.759269 -0.729392 H 0.279007 -1.248698 -0.211570 O 2.142508 0.863463 0.145109 N 3.024525 -0.197191 0.069536 O 2.783070 -1.068851 -0.719626 O 3.939986 -0.098834 0.821984 H 1.339024 0.488730 -1.725982 H 0.624599 1.779309 -0.736168 Rotational constants (GHz): 3.3162300 0.4246200 0.4024700 Vibrational harmonic frequencies (cm-1): i1978.2322 18.9325 60.0054 77.1278 99.3513 177.9284 204.8748 272.3763 386.1052 394.5983 463.7774 480.5957 490.2600 532.8077 605.5333 654.7206 702.2071 709.3915 818.9125 825.9052 913.3879 934.2624 954.4878 990.1622 1009.0426 1031.7244 1047.3808 1085.8460 1104.5232 1142.3944 1217.5191 1231.8863 1270.8086 1312.9605 1350.5999 1358.3028 1396.0696 1423.4382 1465.4561 1485.3431 1485.7186 1581.1835 1689.9046 1760.1535 3070.9237 3112.5839 3119.1199 3162.3433 3178.2162 3200.3431 3218.6507 Zero-point correction (Hartree): 0.137328 TS.isoprene4NO31OOE.1-5HshiftCH3.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87246479 Electronic state : 2-A Cartesian coordinates (Angs): H -2.133035 0.646828 1.183390 O -2.966799 1.227899 0.512289 O -2.523332 0.981506 -0.761864 C -2.350626 -0.424752 -0.906310 C -1.182282 -0.780172 -0.017550 C -1.426147 -0.481735 1.384586 H -2.138242 -0.594200 -1.958945 H -3.269107 -0.933831 -0.605250 H -2.243718 -1.025330 1.851932 H -0.573587 -0.292652 2.026020 C -0.008718 -1.147247 -0.553649 C 1.205231 -1.453674 0.268817 H 0.085464 -1.236601 -1.627833 O 1.810559 -0.270192 0.836890 N 2.420725 0.551675 -0.093644 O 2.855413 1.552790 0.377642 O 2.448569 0.172193 -1.231330 H 0.952718 -2.018611 1.163401 H 1.954412 -1.995413 -0.301589 Rotational constants (GHz): 1.9770300 0.5847600 0.5567800 Vibrational harmonic frequencies (cm-1): i1994.3497 24.9810 63.4809 81.7237 99.6712 168.9047 225.8514 317.1346 346.6466 389.8026 416.3135 485.5328 528.0982 566.0433 608.8963 654.5725 684.3218 743.2390 820.6313 841.0692 888.7236 930.4592 954.9501 986.8214 1006.5161 1021.4346 1047.8705 1084.5169 1104.8815 1138.2564 1218.5303 1235.9288 1269.5685 1309.7397 1350.6020 1366.4545 1389.1774 1422.9997 1463.8566 1483.7080 1495.4768 1573.3049 1684.4842 1762.1912 3068.8185 3114.3676 3115.9154 3160.7976 3167.2249 3207.9631 3214.4854 Zero-point correction (Hartree): 0.137389 TS.isoprene4NO31OOE.1-5HshiftCH3.mpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00370712 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88885255 T1 diagnostic: 0.028187 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85328992 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86058128 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87432364 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87623219 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63233204 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60799535 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87366236 Electronic state : 2-A Cartesian coordinates (Angs): H 2.122779 -0.875720 0.992534 O 3.004686 -1.248510 0.248156 O 2.593502 -0.725287 -0.953968 C 2.363173 0.665677 -0.771406 C 1.147454 0.769160 0.122825 C 1.347636 0.140742 1.421225 H 2.182718 1.073292 -1.763254 H 3.246301 1.122418 -0.318232 H 2.106189 0.590808 2.056830 H 0.479684 -0.246470 1.940466 C 0.000048 1.257962 -0.365678 C -1.264096 1.421589 0.409176 H -0.034694 1.606156 -1.392356 O -2.367444 0.749419 -0.231320 N -2.368201 -0.627153 -0.070607 O -1.559176 -1.100152 0.677130 O -3.210761 -1.170398 -0.709196 H -1.176392 1.090787 1.439718 H -1.600924 2.457455 0.395275 Rotational constants (GHz): 2.0912700 0.5880300 0.5409000 Vibrational harmonic frequencies (cm-1): i1962.5712 41.6361 69.2085 77.9734 117.6691 188.3505 218.4994 312.5246 356.7953 385.2380 430.7111 480.0459 527.3094 531.6114 615.6999 644.2304 685.9691 709.8285 819.7754 855.4216 890.8956 928.5198 956.6036 988.9998 1006.5715 1049.8904 1062.9841 1072.9569 1107.6626 1137.3574 1214.8221 1228.8085 1272.1185 1302.9938 1346.3432 1361.0199 1389.9007 1422.9575 1457.5214 1482.7323 1492.3113 1578.7930 1705.4468 1765.0625 3066.3168 3105.9045 3119.7213 3156.6293 3166.4047 3181.9323 3223.7149 Zero-point correction (Hartree): 0.137402 TS.isoprene4NO31OOE.1-5HshiftCH3.mtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87202069 Electronic state : 2-A Cartesian coordinates (Angs): H 2.745344 0.913816 0.982981 O 3.710849 0.187514 1.049460 O 3.240764 -0.956610 0.450994 C 2.705427 -0.601231 -0.818199 C 1.460726 0.206415 -0.525756 C 1.745581 1.419210 0.228288 H 2.481495 -1.537912 -1.322834 H 3.448905 -0.026964 -1.375851 H 2.361204 2.159567 -0.276516 H 0.965605 1.836884 0.853300 C 0.256155 -0.295984 -0.826234 C -1.039945 0.404265 -0.607403 H 0.188841 -1.260696 -1.316165 O -1.892122 -0.558194 0.044365 N -3.186572 -0.116192 0.244874 O -3.449532 0.999775 -0.107791 O -3.885845 -0.928750 0.759806 H -0.945405 1.290166 0.015549 H -1.500561 0.692561 -1.553430 Rotational constants (GHz): 3.1109400 0.3939000 0.3840100 Vibrational harmonic frequencies (cm-1): i1967.2188 26.9557 50.5903 70.6201 124.7072 138.7904 237.1252 250.3061 317.4393 349.2367 423.5751 478.8057 521.9896 527.6090 606.2875 641.3969 694.2486 747.9943 821.4692 865.1981 881.4473 954.6450 955.3222 1002.4365 1010.0802 1048.8932 1073.0673 1078.8880 1106.8004 1142.6086 1214.0157 1225.8946 1271.3891 1273.6753 1346.1934 1359.4580 1388.1093 1434.9845 1462.3396 1483.4192 1509.1156 1581.3555 1707.6477 1761.4408 3068.3978 3083.0738 3118.2683 3151.5299 3159.0454 3187.1278 3214.1850 Zero-point correction (Hartree): 0.137030 TS.isoprene4NO31OOE.1-5HshiftCH3.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00346844 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88863971 T1 diagnostic: 0.028188 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85304549 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86028856 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87418040 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87603275 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63255350 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60811334 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87344480 Electronic state : 2-A Cartesian coordinates (Angs): H -2.559408 0.986909 -0.776896 O -3.611094 0.660983 -0.269566 O -3.297321 -0.564479 0.268496 C -2.129479 -0.409182 1.067901 C -1.005947 -0.125534 0.097541 C -1.220154 1.101484 -0.654157 H -1.997629 -1.352150 1.592768 H -2.280135 0.411695 1.772677 H -1.241226 2.011270 -0.059456 H -0.747025 1.213952 -1.621169 C -0.042795 -1.036847 -0.096288 C 1.089990 -0.908465 -1.058421 H -0.045232 -1.940789 0.502787 O 2.362350 -0.870380 -0.374653 N 2.649198 0.342750 0.227327 O 3.631794 0.310580 0.896813 O 1.911730 1.262468 0.007684 H 1.193129 -1.808000 -1.662928 H 1.003781 -0.044244 -1.708724 Rotational constants (GHz): 2.9117200 0.4936100 0.4738400 Vibrational harmonic frequencies (cm-1): i1972.3192 33.0594 56.5697 76.5912 95.2854 181.1934 225.0678 285.4812 359.0022 397.9631 465.6394 481.9045 496.5473 532.5109 603.7717 646.0121 681.2289 719.4250 817.4349 821.0410 910.9046 930.8707 953.4305 991.6873 1002.9663 1047.4044 1053.7736 1073.6682 1102.8955 1137.9268 1214.2316 1230.6039 1269.9473 1304.7260 1351.3245 1358.4086 1391.2958 1424.2653 1464.2774 1483.0969 1487.9314 1578.4941 1700.1257 1761.3737 3068.8535 3113.1427 3123.7483 3159.3418 3172.6544 3185.8323 3223.8103 Zero-point correction (Hartree): 0.137257 TS.isoprene4NO31OOE.1-5HshiftCH3.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87271913 Electronic state : 2-A Cartesian coordinates (Angs): H 2.508337 1.256175 0.278357 O 3.564647 0.768253 -0.071324 O 3.278155 -0.575425 -0.042783 C 2.103481 -0.793554 -0.818211 C 0.984208 -0.148825 -0.036543 C 1.166800 1.282797 0.141380 H 1.988855 -1.872067 -0.894120 H 2.233539 -0.344956 -1.805495 H 1.163774 1.879194 -0.767557 H 0.680710 1.760679 0.984271 C 0.040668 -0.899373 0.548633 C -1.066142 -0.324176 1.379404 H 0.037134 -1.971042 0.397978 O -1.870895 0.635702 0.664120 N -2.639915 0.080630 -0.342226 O -3.219953 0.891490 -0.991288 O -2.641621 -1.114532 -0.442252 H -1.708925 -1.100372 1.784443 H -0.680772 0.282862 2.197935 Rotational constants (GHz): 2.7206500 0.5066100 0.4902200 Vibrational harmonic frequencies (cm-1): i1979.5350 26.8438 62.2079 81.2532 87.2379 175.8291 223.6899 272.4750 364.6731 398.0360 439.4069 484.3002 511.6730 556.1588 606.1933 654.4828 684.2745 729.8511 820.4859 850.7521 884.4882 930.7284 953.4406 986.1514 1004.3734 1021.3426 1048.7718 1087.0872 1102.5386 1133.4743 1216.2718 1232.1145 1268.2333 1303.9986 1351.5002 1368.3048 1387.6290 1423.1483 1463.7266 1482.4696 1497.2769 1578.4827 1689.4969 1760.5954 3070.0476 3103.2766 3118.8240 3160.0360 3162.4158 3204.5013 3208.5690 Zero-point correction (Hartree): 0.137221 TS.isoprene4NO31OOE.1-5HshiftCH3.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87222749 Electronic state : 2-A Cartesian coordinates (Angs): H 2.945195 -1.261118 0.146237 O 3.981960 -0.686071 -0.122528 O 3.520171 0.500693 -0.634487 C 2.604608 1.060603 0.302173 C 1.399873 0.148325 0.282916 C 1.722730 -1.202869 0.713120 H 2.376862 2.059526 -0.061130 H 3.075424 1.101087 1.286894 H 2.082864 -1.299030 1.734433 H 1.102000 -2.023506 0.376037 C 0.253777 0.573729 -0.266918 C -0.980368 -0.245098 -0.423151 H 0.186516 1.592583 -0.630822 O -2.041970 0.553625 0.140461 N -3.296128 -0.013615 0.017683 O -4.164052 0.663713 0.468484 O -3.366790 -1.089147 -0.508353 H -1.205577 -0.429742 -1.474472 H -0.928653 -1.195139 0.101588 Rotational constants (GHz): 3.9316400 0.3752800 0.3586700 Vibrational harmonic frequencies (cm-1): i1987.6817 25.9800 55.6121 71.1434 111.0108 139.2906 241.1577 246.6640 282.2306 383.6912 448.3877 485.6886 497.3218 535.0350 607.0519 647.3717 698.8292 753.1139 819.2000 828.4567 902.8677 954.5286 956.8232 1000.4247 1015.7741 1047.8242 1068.6731 1078.9956 1104.6258 1147.4282 1217.3144 1232.4236 1270.0268 1279.1525 1350.3957 1357.0901 1390.4902 1435.0394 1467.0236 1485.6597 1508.1760 1579.0740 1698.4214 1760.8116 3071.4399 3084.0857 3119.4266 3157.0891 3161.6085 3188.0762 3218.5680 Zero-point correction (Hartree): 0.137115 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene4NO31OOE.ringclose5.pmt 4.590e+42 0.00 0.00 9.180e+42 99.6 TS.isoprene4NO31OOE.ringclose5.ppt 4.394e+42 3.35 3.35 3.052e+40 0.331 TS.isoprene4NO31OOE.ringclose5.cpt 4.156e+42 4.68 4.68 3.097e+39 0.0336 TS.isoprene4NO31OOE.ringclose5.mtt 4.923e+42 5.33 5.33 1.224e+39 0.0133 TS.isoprene4NO31OOE.ringclose5.ctt 4.977e+42 5.40 5.40 1.090e+39 0.0118 TS.isoprene4NO31OOE.ringclose5.mmt 3.984e+42 5.43 5.43 8.258e+38 0.00896 TS.isoprene4NO31OOE.ringclose5.cmt 2.454e+42 5.64 5.64 3.610e+38 0.00392 TS.isoprene4NO31OOE.ringclose5.mpt 2.453e+42 5.65 5.65 3.498e+38 0.0038 Total 9.217e+42 100 TS.isoprene4NO31OOE.ringclose5.cmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86170319 Electronic state : 2-A Cartesian coordinates (Angs): O -0.226455 -0.452110 1.317543 O -0.906704 -1.512822 0.763492 C -1.182347 -1.127231 -0.585729 C -1.786612 0.240398 -0.384143 C -0.973175 1.114576 0.307627 C 0.417225 1.589562 -0.009655 O 1.135112 0.699620 -0.856180 N 2.097690 -0.093625 -0.218932 O 2.326852 -1.091635 -0.825216 O 2.595244 0.321803 0.779587 H -0.273144 -1.121444 -1.184823 H -1.891872 -1.856069 -0.971350 H -1.491184 1.849630 0.922344 C -3.271254 0.318721 -0.332963 H 0.358976 2.527096 -0.565055 H 0.974608 1.765696 0.907104 H -3.659537 -0.474698 0.314356 H -3.694519 0.148877 -1.325842 H -3.622569 1.281285 0.031152 Rotational constants (GHz): 2.1494700 0.8174400 0.7380200 Vibrational harmonic frequencies (cm-1): i887.0189 51.6191 70.9347 96.1751 136.6772 180.7497 183.5906 239.1607 284.3156 316.8845 404.9155 428.3132 525.2212 589.2800 649.6547 677.3863 702.7696 798.9674 825.9867 874.1938 901.8405 922.4196 949.5259 962.3675 993.2346 1033.7476 1042.4004 1089.7043 1138.7146 1215.9634 1255.3483 1315.6872 1324.7254 1354.4033 1377.1996 1403.5413 1429.6056 1474.5930 1481.5989 1488.2290 1507.8046 1548.6644 1779.8199 3031.7742 3084.7140 3088.2463 3103.0794 3127.7347 3151.3178 3153.4099 3161.0848 Zero-point correction (Hartree): 0.141085 TS.isoprene4NO31OOE.ringclose5.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86326066 Electronic state : 2-A Cartesian coordinates (Angs): O 1.655774 -1.509197 -0.289393 O 2.123170 -0.950354 0.875119 C 1.148180 0.032049 1.232222 C 1.033697 0.804861 -0.061813 C 0.666387 0.025135 -1.139885 C -0.566988 -0.818077 -1.306498 O -1.340052 -0.971834 -0.115241 N -2.077213 0.148471 0.239870 O -2.547287 0.063136 1.330752 O -2.164568 1.039992 -0.554401 H 0.223139 -0.448159 1.549253 H 1.577303 0.615304 2.043738 H 1.073871 0.321751 -2.103809 C 1.886771 2.014631 -0.198842 H -1.194833 -0.398643 -2.090867 H -0.298883 -1.841265 -1.561746 H 2.899554 1.793298 0.153774 H 1.502299 2.821452 0.429582 H 1.933459 2.371423 -1.224803 Rotational constants (GHz): 1.7388500 0.8328500 0.7737900 Vibrational harmonic frequencies (cm-1): i887.1278 42.2268 59.9798 82.6724 127.3324 165.9320 213.3530 227.8379 279.9530 338.0145 419.0302 425.8354 521.2883 584.0697 660.7810 681.0077 714.2194 812.7328 835.4363 875.4917 905.7650 924.3456 946.9025 962.8722 994.9254 1021.7475 1040.3371 1086.0474 1141.6299 1215.1476 1264.5154 1308.2898 1327.2907 1352.9663 1378.0120 1403.3501 1427.4775 1472.8286 1477.4160 1480.5424 1503.0380 1547.0684 1759.9468 3033.1310 3089.6936 3095.9165 3101.7799 3142.2840 3152.6140 3155.8754 3159.5012 Zero-point correction (Hartree): 0.141111 TS.isoprene4NO31OOE.ringclose5.ctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86201394 Electronic state : 2-A Cartesian coordinates (Angs): O 1.066834 0.639734 1.509577 O 1.855297 1.444960 0.724214 C 1.544296 1.076126 -0.622722 C 1.701553 -0.423707 -0.553670 C 0.899474 -1.020191 0.399525 C -0.591037 -1.007172 0.544880 O -1.146692 -0.023257 -0.332020 N -2.522084 0.080484 -0.257063 O -2.966573 0.913079 -0.982109 O -3.092579 -0.654459 0.497571 H 0.540435 1.398023 -0.889575 H 2.289020 1.557340 -1.252791 H 1.315231 -1.903021 0.880593 C 3.029071 -0.975915 -0.934473 H -0.991444 -1.985088 0.272646 H -0.869006 -0.784958 1.574401 H 3.821859 -0.379604 -0.470458 H 3.173704 -0.905211 -2.015053 H 3.144342 -2.016159 -0.639426 Rotational constants (GHz): 2.1862300 0.6248400 0.6030500 Vibrational harmonic frequencies (cm-1): i904.3607 49.9806 56.0570 100.9371 133.3612 146.0987 171.0490 246.4593 284.4598 301.9360 317.6697 433.6632 522.6416 590.0198 626.3311 679.8932 779.8731 819.9676 826.4759 885.5923 904.0824 950.6085 966.0990 970.4530 994.5783 1035.8063 1039.7252 1095.5439 1150.6930 1216.2653 1258.9177 1281.1298 1326.2869 1353.8199 1372.3349 1402.7950 1438.0564 1474.0302 1481.0893 1497.8402 1506.9304 1550.5995 1763.2526 3031.2615 3076.6361 3089.9450 3108.8781 3130.1153 3139.6958 3152.4657 3168.3167 Zero-point correction (Hartree): 0.141020 TS.isoprene4NO31OOE.ringclose5.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86207194 Electronic state : 2-A Cartesian coordinates (Angs): O 0.831477 -1.302141 -0.683608 O 2.196416 -1.400319 -0.499316 C 2.480154 -0.588342 0.636278 C 1.801848 0.700404 0.239783 C 0.448692 0.542371 0.023358 C -0.515039 -0.003533 1.035577 O -1.617089 -0.695873 0.431213 N -2.593014 0.123181 -0.102356 O -3.495643 -0.479178 -0.586210 O -2.433727 1.311584 -0.021418 H 2.076238 -1.037568 1.545398 H 3.562757 -0.510848 0.705364 H -0.011022 1.190930 -0.716420 C 2.627461 1.704075 -0.479951 H -0.062039 -0.767795 1.657613 H -0.901375 0.801231 1.659694 H 3.222162 1.201708 -1.250332 H 3.334155 2.180495 0.203640 H 2.020059 2.477141 -0.944028 Rotational constants (GHz): 2.3529000 0.6232300 0.5487700 Vibrational harmonic frequencies (cm-1): i862.0240 44.4232 70.1502 98.2902 134.0393 168.2163 188.3904 203.7092 287.0293 328.6548 413.0185 461.3552 482.8777 535.3872 654.0847 679.9923 704.0304 812.2029 820.6395 888.4609 912.0971 932.7071 966.1402 981.3348 995.5695 1033.2575 1057.8854 1090.2216 1142.2592 1219.1312 1253.2916 1308.8747 1324.5066 1349.3405 1375.2507 1403.4685 1418.4965 1473.4842 1476.6476 1482.2069 1505.9541 1549.9026 1760.1242 3031.4647 3074.3408 3088.4358 3106.2894 3152.1268 3155.8148 3166.3097 3187.2274 Zero-point correction (Hartree): 0.141130 TS.isoprene4NO31OOE.ringclose5.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86182688 Electronic state : 2-A Cartesian coordinates (Angs): O 0.175776 -0.724195 -0.928314 O 1.086628 -1.607963 -0.387082 C 1.562823 -0.980763 0.804223 C 1.947081 0.375530 0.260417 C 0.859118 1.046023 -0.251865 C -0.380689 1.344741 0.549579 O -1.579081 1.133808 -0.198381 N -2.240458 -0.068226 0.059005 O -3.059483 -0.317928 -0.762350 O -1.960145 -0.665944 1.056769 H 0.776255 -0.948656 1.559219 H 2.405263 -1.573696 1.152519 H 1.026240 1.716279 -1.089622 C 3.329513 0.529950 -0.259034 H -0.419976 0.787048 1.477751 H -0.399710 2.409379 0.783328 H 3.587906 -0.343627 -0.866817 H 4.046952 0.565912 0.564052 H 3.443643 1.429828 -0.858528 Rotational constants (GHz): 2.3714000 0.7493300 0.6711400 Vibrational harmonic frequencies (cm-1): i889.9252 43.5821 75.4467 98.8680 148.8925 177.5120 200.5788 240.0806 279.0064 355.4891 402.3384 463.4480 488.2116 526.0433 647.6121 671.7061 685.1475 803.0101 811.4061 871.8419 907.2944 937.4511 959.5137 969.6286 990.6861 1030.3178 1072.4703 1090.9957 1131.4786 1221.4266 1257.7293 1306.2974 1323.7541 1346.2602 1369.2963 1403.3110 1423.3404 1473.4441 1479.1850 1486.9498 1513.3695 1557.2393 1775.9048 3033.1821 3085.2638 3090.5792 3098.9880 3154.8528 3157.1226 3162.9551 3195.8747 Zero-point correction (Hartree): 0.141238 TS.isoprene4NO31OOE.ringclose5.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86209746 Electronic state : 2-A Cartesian coordinates (Angs): O -0.819663 1.264711 -0.653366 O -2.034737 1.596857 -0.087427 C -2.237398 0.644074 0.952335 C -2.011402 -0.645283 0.201086 C -0.748894 -0.717757 -0.351139 C 0.524764 -0.599552 0.424273 O 1.515276 -0.188303 -0.529615 N 2.778559 -0.049458 0.004803 O 3.596461 0.273000 -0.796199 O 2.908772 -0.263668 1.178743 H -1.532724 0.804625 1.770105 H -3.258371 0.773986 1.303664 H -0.642292 -1.272587 -1.279547 C -3.201973 -1.289496 -0.410663 H 0.461621 0.126317 1.228875 H 0.813401 -1.570069 0.831487 H -3.813548 -0.528185 -0.906528 H -3.828673 -1.745914 0.359044 H -2.928787 -2.054665 -1.133163 Rotational constants (GHz): 2.6030600 0.5444100 0.5157800 Vibrational harmonic frequencies (cm-1): i866.3688 51.4802 57.8831 103.4504 134.2063 154.7224 174.5616 226.9014 277.7014 300.1098 325.9571 453.3856 502.1141 540.9327 645.8709 675.8853 748.4877 819.0044 826.5449 890.1552 910.4834 954.9659 967.8382 986.7668 1001.4881 1033.9913 1079.0706 1092.1077 1143.8390 1219.4120 1250.1580 1283.4224 1316.1471 1348.1202 1367.7542 1403.1629 1425.9483 1474.0120 1482.4477 1497.0346 1508.1877 1556.3154 1759.9788 3031.6128 3075.9242 3081.3651 3089.2429 3152.6662 3154.2223 3155.9203 3172.0266 Zero-point correction (Hartree): 0.140984 TS.isoprene4NO31OOE.ringclose5.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00364948 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89019765 T1 diagnostic: 0.030328 E(MP2/Aug-CC-pVTZ) (Hartree): -624.84300346 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85737344 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86841249 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87759921 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65098760 E(UHF/Aug-CC-pVTZ) (Hartree): -622.62270235 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87068714 Electronic state : 2-A Cartesian coordinates (Angs): O 2.116003 -1.396168 0.485791 O 2.723704 -0.986385 -0.696089 C 2.621647 0.424673 -0.692582 C 1.265437 0.742031 -0.117856 C 0.488224 -0.386768 0.037208 C -0.598829 -0.500426 1.056852 O -1.840884 -0.947811 0.488783 N -2.502285 0.012438 -0.255817 O -3.490616 -0.394411 -0.774825 O -2.025331 1.113821 -0.289654 H 3.380532 0.867418 -0.036233 H 2.785778 0.769275 -1.715450 H 0.445402 -1.127549 -0.751467 C 1.065680 2.052072 0.554976 H -0.356230 -1.309336 1.745291 H -0.756830 0.414810 1.621066 H 1.492704 2.851023 -0.053191 H 1.594016 2.073281 1.514176 H 0.014655 2.272161 0.722885 Rotational constants (GHz): 2.1829900 0.6299600 0.5557500 Vibrational harmonic frequencies (cm-1): i647.2904 52.4281 67.4463 82.6698 123.6563 137.7116 207.0607 228.2609 305.2078 352.3867 369.0416 402.9283 481.6029 545.2663 639.2643 662.5922 709.4580 820.9941 846.6001 916.4529 932.1001 949.0539 959.2488 993.5255 1003.5157 1054.5982 1064.8925 1082.5203 1144.8696 1220.9616 1256.7304 1293.5573 1313.9685 1356.4351 1389.6359 1405.3255 1420.9336 1470.0710 1478.0601 1483.0181 1500.3363 1576.4409 1762.4232 3022.2927 3033.3674 3098.6231 3099.2986 3106.2023 3161.0181 3164.1807 3181.7307 Zero-point correction (Hartree): 0.141087 TS.isoprene4NO31OOE.ringclose5.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86539406 Electronic state : 2-A Cartesian coordinates (Angs): O 1.645964 -1.427860 -0.670356 O 2.819935 -0.940841 -0.127518 C 2.418051 -0.043007 0.904006 C 1.431289 0.828872 0.169560 C 0.388618 0.106330 -0.369424 C -0.489384 -0.850304 0.385908 O -1.662577 -0.182355 0.899772 N -2.656377 0.053631 -0.030523 O -3.599273 0.617966 0.425309 O -2.470125 -0.321513 -1.154967 H 1.978527 -0.585819 1.743257 H 3.313622 0.482725 1.226770 H -0.060810 0.490163 -1.280368 C 1.929073 2.104823 -0.402928 H -0.786420 -1.686544 -0.239871 H -0.015934 -1.221329 1.287342 H 2.879987 1.930866 -0.917141 H 2.128612 2.826576 0.392737 H 1.219786 2.544484 -1.099717 Rotational constants (GHz): 2.3117500 0.5861500 0.5370900 Vibrational harmonic frequencies (cm-1): i812.1257 46.7145 67.9307 97.6187 124.6032 173.3928 180.8803 210.6389 278.7293 330.9055 407.5444 429.5823 515.0246 538.5647 647.1189 673.0824 707.9448 813.9829 821.5399 900.3629 925.1861 931.2137 966.2829 982.3968 988.8760 1021.2596 1041.7720 1093.4913 1139.0818 1221.6225 1253.5401 1304.0495 1326.1580 1349.1287 1364.4072 1403.8451 1412.5971 1473.2595 1476.0473 1480.0230 1507.4196 1551.6413 1758.9481 3033.8645 3071.3327 3089.6834 3137.6478 3152.7624 3155.7598 3169.0222 3204.0027 Zero-point correction (Hartree): 0.141138 ################################################################################# 4-NO3-isoprene-3-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- isoprene4NO33OO.lpppt 4.589e+43 0.79 0.79 2.399e+43 8.68 isoprene4NO33OO.cpppt 2.321e+43 0.56 0.56 1.796e+43 6.5 isoprene4NO33OO.lpptt 3.412e+43 0.89 0.89 1.526e+43 5.52 isoprene4NO33OO.lttmt 1.460e+43 0.38 0.38 1.525e+43 5.52 isoprene4NO33OO.lmptt 4.770e+43 1.16 1.16 1.351e+43 4.89 isoprene4NO33OO.ctmmt 5.950e+42 0.00 0.00 1.190e+43 4.31 isoprene4NO33OO.lmppt 2.768e+43 0.91 0.91 1.183e+43 4.28 isoprene4NO33OO.lttpt 8.807e+42 0.25 0.25 1.146e+43 4.15 isoprene4NO33OO.lptmt 1.601e+43 0.67 0.67 1.029e+43 3.72 isoprene4NO33OO.ctppt 2.713e+43 1.02 1.02 9.727e+42 3.52 isoprene4NO33OO.ltppt 2.730e+43 1.09 1.09 8.595e+42 3.11 isoprene4NO33OO.cmppt 1.985e+43 0.91 0.91 8.500e+42 3.08 isoprene4NO33OO.ltttt 3.763e+43 1.39 1.39 7.228e+42 2.61 isoprene4NO33OO.hmppt 2.345e+43 1.11 1.11 7.184e+42 2.6 isoprene4NO33OO.cpptt 3.322e+43 1.32 1.32 7.152e+42 2.59 isoprene4NO33OO.hmptt 3.120e+43 1.30 1.30 6.994e+42 2.53 isoprene4NO33OO.lptpt 9.808e+42 0.77 0.77 5.387e+42 1.95 isoprene4NO33OO.cmptt 4.552e+43 1.74 1.74 4.792e+42 1.73 isoprene4NO33OO.ctmtt 2.200e+43 1.37 1.37 4.386e+42 1.59 isoprene4NO33OO.ttmtm 2.436e+43 1.46 1.46 4.155e+42 1.5 isoprene4NO33OO.lmtpt 8.043e+42 0.82 0.82 4.057e+42 1.47 isoprene4NO33OO.htppt 2.002e+43 1.36 1.36 4.032e+42 1.46 isoprene4NO33OO.hpppt 2.289e+43 1.51 1.51 3.569e+42 1.29 isoprene4NO33OO.lppmt 3.399e+43 1.80 1.80 3.233e+42 1.17 isoprene4NO33OO.cpmmt 7.449e+42 0.91 0.91 3.189e+42 1.15 isoprene4NO33OO.hpptt 2.475e+43 1.63 1.63 3.181e+42 1.15 isoprene4NO33OO.lmtmt 7.816e+42 0.97 0.97 3.047e+42 1.1 isoprene4NO33OO.ltmmt 4.044e+43 1.99 1.99 2.807e+42 1.02 isoprene4NO33OO.lpttt 3.117e+43 1.85 1.85 2.738e+42 0.99 isoprene4NO33OO.tpttm 3.660e+43 1.96 1.96 2.681e+42 0.97 isoprene4NO33OO.tpmtt 1.996e+43 1.61 1.61 2.630e+42 0.952 isoprene4NO33OO.htttt 2.472e+43 1.76 1.76 2.515e+42 0.91 isoprene4NO33OO.lmttt 2.632e+43 1.86 1.86 2.285e+42 0.827 isoprene4NO33OO.cppmt 4.730e+43 2.28 2.28 2.002e+42 0.724 isoprene4NO33OO.cttmt 2.456e+43 1.91 1.91 1.963e+42 0.71 isoprene4NO33OO.hmttt 2.946e+43 2.04 2.04 1.878e+42 0.679 isoprene4NO33OO.hmtmt 1.978e+43 1.81 1.81 1.850e+42 0.669 isoprene4NO33OO.httmt 2.086e+43 1.88 1.88 1.736e+42 0.628 isoprene4NO33OO.ltpmt 3.301e+43 2.18 2.18 1.659e+42 0.6 isoprene4NO33OO.cptmt 5.483e+43 2.53 2.53 1.523e+42 0.551 isoprene4NO33OO.ltmtt 2.093e+43 1.97 1.97 1.497e+42 0.542 isoprene4NO33OO.ptttt 2.412e+43 2.06 2.06 1.483e+42 0.536 isoprene4NO33OO.cpmtt 1.915e+43 1.95 1.95 1.424e+42 0.515 isoprene4NO33OO.tpmmt 2.751e+43 2.18 2.18 1.383e+42 0.5 isoprene4NO33OO.ctttt 3.697e+43 2.50 2.50 1.087e+42 0.393 isoprene4NO33OO.ltmpt 2.189e+43 2.26 2.26 9.586e+41 0.347 isoprene4NO33OO.ctmpt 7.375e+42 1.69 1.69 8.561e+41 0.31 isoprene4NO33OO.hppmt 2.956e+43 2.51 2.51 8.458e+41 0.306 isoprene4NO33OO.ctpmt 1.972e+43 2.34 2.34 7.637e+41 0.276 isoprene4NO33OO.hmpmt 1.816e+43 2.32 2.32 7.170e+41 0.259 isoprene4NO33OO.hptmt 2.436e+43 2.62 2.62 5.880e+41 0.213 isoprene4NO33OO.hpttt 2.693e+43 2.69 2.69 5.768e+41 0.209 isoprene4NO33OO.htmtt 2.806e+43 2.75 2.75 5.411e+41 0.196 isoprene4NO33OO.htpmt 2.058e+43 2.57 2.57 5.340e+41 0.193 isoprene4NO33OO.lpmpt 2.169e+43 2.62 2.62 5.233e+41 0.189 isoprene4NO33OO.cmtmt 1.297e+43 2.40 2.40 4.522e+41 0.164 isoprene4NO33OO.ppttt 2.948e+43 2.90 2.90 4.392e+41 0.159 isoprene4NO33OO.htmpt 1.797e+43 2.68 2.68 3.920e+41 0.142 isoprene4NO33OO.cmttt 1.583e+43 2.66 2.66 3.553e+41 0.129 isoprene4NO33OO.hpmtt 2.036e+43 2.84 2.84 3.372e+41 0.122 isoprene4NO33OO.cpttt 2.777e+43 3.12 3.12 2.855e+41 0.103 isoprene4NO33OO.cttpt 1.808e+43 2.88 2.88 2.812e+41 0.102 isoprene4NO33OO.pptpt 7.019e+43 3.69 3.69 2.754e+41 0.0996 isoprene4NO33OO.cpmpt 8.313e+42 2.44 2.44 2.704e+41 0.0978 isoprene4NO33OO.lpmmm 4.088e+43 3.47 3.47 2.341e+41 0.0847 isoprene4NO33OO.pmmmt 7.452e+42 2.56 2.56 1.989e+41 0.072 isoprene4NO33OO.mmmtp 1.612e+43 3.07 3.07 1.807e+41 0.0654 isoprene4NO33OO.cmmtt 1.719e+43 3.12 3.12 1.776e+41 0.0642 isoprene4NO33OO.lmmmt 1.319e+43 3.17 3.17 1.249e+41 0.0452 isoprene4NO33OO.hpmpt 2.440e+43 3.60 3.60 1.126e+41 0.0407 isoprene4NO33OO.lmmpt 8.241e+42 3.07 3.07 9.302e+40 0.0337 isoprene4NO33OO.cmmpt 8.381e+42 3.12 3.12 8.678e+40 0.0314 isoprene4NO33OO.hmmtt 1.408e+43 3.57 3.57 6.740e+40 0.0244 isoprene4NO33OO.hmmpt 7.547e+42 3.43 3.43 4.633e+40 0.0168 isoprene4NO33OO.pmtpt 1.467e+43 3.92 3.92 3.925e+40 0.0142 isoprene4NO33OO.lmmmm 3.155e+43 4.48 4.48 3.260e+40 0.0118 isoprene4NO33OO.hmmtm 1.937e+43 4.92 4.92 9.478e+39 0.00343 isoprene4NO33OO.ttmpt 8.459e+42 4.54 4.54 7.974e+39 0.00288 isoprene4NO33OO.lmmtt 3.241e+43 5.67 5.67 4.510e+39 0.00163 isoprene4NO33OO.tpmpt 8.861e+42 4.92 4.92 4.370e+39 0.00158 isoprene4NO33OO.tmmmt 5.735e+42 6.91 6.91 9.882e+37 3.58e-05 Total 2.764e+44 100 isoprene4NO33OO.cmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91313061 Electronic state : 2-A Cartesian coordinates (Angs): C 2.203946 0.288165 1.383897 C 1.892046 -0.235092 0.209037 C 1.053138 0.497342 -0.808121 O 0.688703 1.816755 -0.356959 O -0.293594 1.786718 0.495021 H 1.661643 0.705733 -1.693192 C -0.164298 -0.286434 -1.284264 O -0.800822 -0.984049 -0.215632 N -2.022625 -0.464274 0.220534 O -2.352189 -0.913653 1.268445 O -2.593305 0.304956 -0.491980 H 2.818714 -0.267668 2.078920 H 1.858542 1.263072 1.694289 C 2.343471 -1.596666 -0.234315 H 3.069941 -2.004181 0.464051 H 1.498409 -2.285933 -0.287143 H 2.801835 -1.559589 -1.225487 H -0.871221 0.368552 -1.785354 H 0.160344 -1.059770 -1.978385 Rotational constants (GHz): 1.7085900 0.8490100 0.7478800 Vibrational harmonic frequencies (cm-1): 55.0361 63.9832 73.0240 83.6160 153.7150 185.5921 214.9017 241.6387 331.1377 347.2533 397.7380 415.7105 485.8644 541.3278 616.3359 669.2563 716.9534 742.8285 809.7009 849.2906 924.9316 936.1858 971.8589 980.4697 1008.8335 1041.2608 1072.1654 1099.9075 1123.8816 1242.5463 1274.1994 1301.1834 1345.5810 1372.9621 1402.0140 1415.3509 1431.4869 1457.9060 1478.0065 1489.8949 1501.1104 1754.3459 1782.1086 3052.0065 3069.0370 3106.4795 3112.2608 3157.7181 3174.1476 3181.4400 3270.1260 Zero-point correction (Hartree): 0.142445 isoprene4NO33OO.cmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91301747 Electronic state : 2-A Cartesian coordinates (Angs): C -2.422903 0.632462 1.140047 C -1.708348 0.823177 0.043010 C -1.185831 -0.322399 -0.787829 O -1.673130 -1.595003 -0.312662 O -0.937066 -2.089226 0.636820 H -1.619149 -0.260924 -1.789993 C 0.324084 -0.329413 -0.964140 O 0.924551 0.060884 0.275422 N 2.302665 0.133331 0.223728 O 2.793434 0.473225 1.251834 O 2.832275 -0.142970 -0.817216 H -2.788715 1.479761 1.704070 H -2.656127 -0.354121 1.512501 C -1.352744 2.178803 -0.494030 H -1.855322 2.958454 0.072658 H -0.276737 2.352500 -0.430002 H -1.639932 2.275434 -1.543661 H 0.667267 -1.321071 -1.251258 H 0.603995 0.385605 -1.736341 Rotational constants (GHz): 1.6373800 0.7559900 0.6476300 Vibrational harmonic frequencies (cm-1): 43.3961 63.2218 66.5639 92.2960 128.9794 175.2309 191.6895 243.3471 275.8506 340.8251 356.9833 397.5467 495.8528 546.7259 608.7568 695.3301 729.2772 788.2115 819.7718 854.0653 927.7222 961.7313 973.8747 987.8515 1013.3453 1049.3329 1076.5133 1095.8734 1136.7708 1245.7133 1274.7944 1287.2178 1350.4288 1366.2104 1403.0877 1415.6827 1437.8780 1455.5159 1488.1469 1492.6841 1505.9515 1756.0516 1761.3419 3052.9608 3071.6247 3102.2279 3107.6220 3156.8995 3158.2997 3180.6851 3269.5663 Zero-point correction (Hartree): 0.142334 isoprene4NO33OO.cmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91664331 Electronic state : 2-A Cartesian coordinates (Angs): C -3.065855 0.201264 0.215945 C -1.880058 0.729237 -0.047265 C -0.659471 -0.109435 -0.342968 O -1.001492 -1.425637 -0.845857 O -1.361856 -2.257483 0.081841 H -0.114119 0.330659 -1.178638 C 0.242598 -0.214830 0.872893 O 1.543989 -0.715572 0.546483 N 2.392755 0.219285 -0.023237 O 3.460493 -0.222567 -0.295280 O 1.972254 1.335165 -0.172714 H -3.911631 0.842939 0.424513 H -3.236103 -0.865637 0.221820 C -1.623001 2.208330 -0.097587 H -2.508743 2.764111 0.199799 H -0.795973 2.500038 0.551991 H -1.345478 2.509782 -1.109674 H 0.325954 0.743877 1.374852 H -0.155570 -0.959419 1.556108 Rotational constants (GHz): 1.8185300 0.7410200 0.5704500 Vibrational harmonic frequencies (cm-1): 34.9362 46.8645 75.0604 106.1982 142.2088 161.7350 211.1824 251.8743 265.6683 356.9357 373.4253 431.3611 505.0361 530.3432 642.5592 660.6330 721.2542 733.1353 820.5222 851.3079 924.5646 930.9554 979.3138 988.8260 1020.0734 1054.4335 1063.3393 1088.3304 1136.8442 1241.8053 1263.2441 1319.7170 1332.4732 1376.0179 1408.5785 1417.8962 1425.6095 1454.9417 1474.1238 1486.8347 1494.5939 1751.7123 1763.6746 3058.9759 3107.0239 3111.0824 3137.9561 3158.6229 3175.0159 3193.7061 3263.5642 Zero-point correction (Hartree): 0.142445 isoprene4NO33OO.cmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91518022 Electronic state : 2-A Cartesian coordinates (Angs): C 3.077771 0.229902 0.681796 C 2.215090 -0.487340 -0.022080 C 0.932919 0.099283 -0.566768 O 0.990000 1.544727 -0.639308 O 0.742289 2.125276 0.493879 H 0.811131 -0.188142 -1.612978 C -0.269289 -0.357339 0.230666 O -1.416531 0.068173 -0.515958 N -2.623515 -0.258257 0.076252 O -3.566122 0.121726 -0.540015 O -2.581686 -0.871876 1.105190 H 3.989300 -0.223198 1.048128 H 2.915135 1.273738 0.907635 C 2.437182 -1.932638 -0.367277 H 3.392026 -2.275768 0.023154 H 1.655559 -2.574513 0.042454 H 2.435074 -2.074781 -1.449881 H -0.270412 -1.441256 0.321658 H -0.268834 0.096308 1.217752 Rotational constants (GHz): 2.0048300 0.6149700 0.5285400 Vibrational harmonic frequencies (cm-1): 24.8345 47.3730 56.4248 118.9270 127.3451 162.3515 170.4115 233.7500 305.8144 312.4827 363.3173 378.5831 506.5999 530.8356 637.5856 675.0081 729.2046 755.0489 821.1459 859.1617 923.8550 956.5605 981.8110 990.9882 1020.1013 1064.9196 1070.8334 1105.9943 1140.6953 1242.0137 1259.8931 1300.3519 1327.6810 1373.2708 1407.8667 1419.4117 1434.0052 1457.0528 1488.7436 1496.1061 1503.5417 1749.5650 1766.4520 3058.2868 3094.0352 3109.9853 3121.3554 3157.0208 3178.6710 3181.0523 3266.8516 Zero-point correction (Hartree): 0.142306 isoprene4NO33OO.cmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91449722 Electronic state : 2-A Cartesian coordinates (Angs): C 2.910234 0.894031 0.166802 C 1.587836 0.971594 0.185933 C 0.708277 -0.243223 0.347958 O 1.481021 -1.430941 0.598784 O 1.976765 -1.920413 -0.500327 H 0.102521 -0.141379 1.250988 C -0.219368 -0.499859 -0.846506 O -1.375886 0.342844 -0.795529 N -2.364479 -0.073492 0.087479 O -3.293812 0.666183 0.122307 O -2.177094 -1.091504 0.691040 H 3.503552 1.791697 0.055600 H 3.438536 -0.043423 0.258402 C 0.839313 2.267591 0.058288 H 1.531757 3.105660 0.056999 H 0.253406 2.301638 -0.861299 H 0.135127 2.397736 0.882845 H 0.253373 -0.222289 -1.784179 H -0.512637 -1.545354 -0.876766 Rotational constants (GHz): 1.8190200 0.7483900 0.5866500 Vibrational harmonic frequencies (cm-1): 38.5012 57.7255 74.2919 103.9330 140.4276 190.6805 221.6985 244.4813 311.9863 353.0725 377.9603 401.1088 479.9846 549.0396 618.8971 684.2621 726.5376 738.5674 818.7763 843.7431 924.8097 961.0776 973.9356 980.7517 1037.8857 1054.1265 1082.5872 1084.6683 1135.5920 1244.2865 1272.1264 1296.0909 1348.5251 1374.4865 1393.4181 1420.1463 1432.1036 1456.5680 1484.4307 1489.6234 1495.6304 1748.6383 1768.4997 3058.9854 3093.1346 3113.9635 3128.3354 3158.2859 3179.1539 3188.1385 3267.5033 Zero-point correction (Hartree): 0.142666 isoprene4NO33OO.cmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394179 Electronic state : 2-A Cartesian coordinates (Angs): C 2.923137 0.928400 -0.504573 C 1.682165 0.992978 -0.045706 C 1.003863 -0.182632 0.613812 O 1.894752 -1.306173 0.740346 O 1.994622 -1.968419 -0.375077 H 0.757947 0.067311 1.648559 C -0.274365 -0.640494 -0.092453 O -1.308599 0.185866 0.461856 N -2.567028 -0.059593 -0.065059 O -3.407397 0.649755 0.387544 O -2.658506 -0.927391 -0.884451 H 3.375649 1.796518 -0.964675 H 3.519592 0.030268 -0.442972 C 0.839290 2.233168 -0.128055 H 1.428136 3.065255 -0.505708 H -0.015527 2.088224 -0.790827 H 0.435010 2.501452 0.849511 H -0.220292 -0.503356 -1.169465 H -0.474824 -1.686137 0.131091 Rotational constants (GHz): 1.8873600 0.6576200 0.5330900 Vibrational harmonic frequencies (cm-1): 47.9315 52.9455 62.0287 130.8428 140.7872 163.3415 222.9554 240.5330 271.6038 323.0780 339.3723 384.1118 488.2692 548.5536 606.2351 716.2974 729.9066 768.4625 819.2042 855.0358 943.4049 963.3232 975.8045 985.2707 1038.1964 1055.5464 1082.8604 1102.7862 1137.5547 1241.5098 1258.6807 1276.4502 1341.8390 1370.6774 1394.2469 1419.9569 1437.7724 1456.4828 1485.3638 1495.7775 1517.0105 1748.8025 1768.1982 3061.2170 3087.4452 3110.9845 3115.1499 3158.0831 3172.9643 3178.6369 3268.2007 Zero-point correction (Hartree): 0.142526 isoprene4NO33OO.cpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91651100 Electronic state : 2-A Cartesian coordinates (Angs): C -0.649132 0.962195 1.522819 C -0.773742 1.047693 0.207112 C -1.109077 -0.159334 -0.631307 O -1.783747 -1.185820 0.129712 O -3.003540 -0.842054 0.411222 H -1.779885 0.119120 -1.447886 C 0.113605 -0.844634 -1.222340 O 1.032816 -1.237064 -0.202089 N 2.009751 -0.299460 0.120462 O 2.627449 -0.598125 1.088641 O 2.135501 0.650609 -0.597916 H -0.388208 1.834125 2.107313 H -0.816025 0.034735 2.052935 C -0.578710 2.310381 -0.576780 H -0.231418 3.114974 0.066663 H 0.155741 2.172676 -1.372447 H -1.518296 2.614801 -1.042754 H -0.176737 -1.784905 -1.686263 H 0.601078 -0.207478 -1.954379 Rotational constants (GHz): 1.6795000 0.8505800 0.7355800 Vibrational harmonic frequencies (cm-1): 60.4545 66.1643 98.5019 104.5836 117.2462 171.4392 195.6041 215.4194 295.3535 331.2272 420.0076 430.0608 495.9481 560.9046 611.7016 675.0261 684.9127 745.0607 808.0982 860.3062 921.9304 939.4120 962.1328 976.9180 1004.2703 1035.3096 1077.2347 1106.7926 1137.8088 1259.7321 1281.7580 1304.3465 1334.8882 1366.2485 1389.8681 1414.6326 1427.9987 1452.7855 1476.7598 1486.2621 1493.9814 1753.1615 1773.3305 3056.5801 3077.3218 3112.5682 3120.6478 3157.8132 3175.3542 3179.8392 3262.6253 Zero-point correction (Hartree): 0.142313 isoprene4NO33OO.cpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91404391 Electronic state : 2-A Cartesian coordinates (Angs): C 0.857449 0.845886 -1.624748 C 0.922139 1.046647 -0.317895 C 1.046300 -0.094482 0.658882 O 1.359241 -1.345691 0.007143 O 2.619539 -1.408851 -0.297319 H 1.877973 0.093092 1.341513 C -0.224635 -0.313216 1.487487 O -1.403862 0.273279 0.932204 N -1.906911 -0.371957 -0.191801 O -2.822870 0.203537 -0.683179 O -1.384632 -1.398503 -0.512510 H 0.762918 1.684118 -2.301752 H 0.904264 -0.144939 -2.054132 C 0.867895 2.399477 0.327722 H 0.782694 3.180464 -0.423823 H 0.012304 2.481038 1.000788 H 1.770157 2.580805 0.915909 H -0.372761 -1.376186 1.667565 H -0.143384 0.209265 2.437138 Rotational constants (GHz): 1.5285300 0.9249600 0.7825500 Vibrational harmonic frequencies (cm-1): 59.4274 68.1000 85.9293 99.8591 113.8592 173.9693 189.8134 243.3147 296.4269 348.0468 375.7732 417.1157 478.8455 547.0428 609.5955 668.8372 707.2971 745.1558 814.7814 858.1127 917.2082 933.6542 975.3328 978.6288 1000.3674 1041.4195 1078.3955 1119.1655 1138.6531 1262.0666 1285.3617 1306.8952 1341.6834 1366.4685 1390.9813 1413.3857 1429.7858 1452.7588 1476.8348 1485.6853 1497.1583 1754.7334 1776.1279 3054.6302 3081.5844 3109.7293 3113.5322 3156.3747 3170.2937 3177.2358 3265.5657 Zero-point correction (Hartree): 0.142278 isoprene4NO33OO.cpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490699 Electronic state : 2-A Cartesian coordinates (Angs): C -2.198722 1.029295 1.152434 C -1.505283 0.977593 0.026876 C -1.076925 -0.328067 -0.596160 O -1.409902 -1.457343 0.234216 O -2.648869 -1.815107 0.076376 H -1.599333 -0.474764 -1.545581 C 0.409552 -0.423154 -0.876001 O 1.081623 -0.062267 0.335347 N 2.461975 -0.086132 0.236399 O 3.009349 0.200281 1.251206 O 2.931371 -0.379312 -0.827598 H -2.504196 1.983881 1.559031 H -2.480531 0.141228 1.698585 C -1.091903 2.195321 -0.747410 H -1.568171 3.084527 -0.342461 H -0.010400 2.340294 -0.701534 H -1.366613 2.106373 -1.801109 H 0.678970 -1.437733 -1.162606 H 0.687558 0.263175 -1.673937 Rotational constants (GHz): 1.7320300 0.6675000 0.5834500 Vibrational harmonic frequencies (cm-1): 48.7875 52.7134 64.1581 105.8346 119.2362 155.8473 207.2231 249.2879 297.7530 334.9749 358.4112 426.4413 462.8944 553.0486 615.6566 650.4922 727.0058 780.9078 820.7237 872.0164 919.0782 961.2445 974.7763 976.1670 1017.4362 1044.9774 1087.3394 1126.3301 1133.5001 1269.7393 1276.8126 1291.8604 1340.7712 1361.7898 1379.4580 1414.0410 1435.8778 1457.5783 1488.8009 1494.1941 1513.0766 1756.0985 1766.4343 3051.5528 3072.0759 3102.9999 3105.7536 3157.0397 3158.9408 3180.9691 3269.1163 Zero-point correction (Hartree): 0.142361 isoprene4NO33OO.cppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91397729 Electronic state : 2-A Cartesian coordinates (Angs): C 2.669686 0.514062 1.107524 C 2.173212 -0.254085 0.149598 C 0.778919 -0.045834 -0.387408 O 0.271038 1.271773 -0.092611 O 0.781119 2.165949 -0.885075 H 0.761121 -0.153985 -1.473626 C -0.202023 -1.008849 0.254359 O -1.454919 -0.987179 -0.431800 N -2.457037 -0.198958 0.144764 O -3.412951 -0.109208 -0.554128 O -2.260923 0.254626 1.231384 H 3.669008 0.344841 1.485195 H 2.109948 1.339462 1.524679 C 2.927845 -1.384161 -0.486658 H 3.902724 -1.507090 -0.021277 H 2.390696 -2.331129 -0.404244 H 3.072358 -1.190540 -1.551416 H 0.155132 -2.030938 0.153780 H -0.334477 -0.772394 1.306903 Rotational constants (GHz): 2.0259600 0.6522500 0.5799300 Vibrational harmonic frequencies (cm-1): 38.1653 45.2280 59.2835 75.9216 95.8960 167.0168 171.5647 238.3801 271.4881 333.4176 400.3768 441.1140 482.3769 537.0983 595.6596 655.3388 685.2425 739.1465 811.3804 861.7883 899.1313 928.3097 980.8363 990.0968 1020.4244 1064.8649 1089.4787 1103.3687 1150.2639 1257.8383 1279.4060 1305.1008 1329.4607 1375.4013 1387.8261 1416.6675 1428.9483 1454.4452 1475.1018 1487.6114 1495.6086 1752.9837 1781.1047 3056.1902 3092.8800 3107.5964 3123.2335 3157.4265 3175.5104 3179.2669 3262.3416 Zero-point correction (Hartree): 0.141963 isoprene4NO33OO.cpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91706166 Electronic state : 2-A Cartesian coordinates (Angs): C -2.985949 0.303061 0.602249 C -1.852405 0.699562 0.043694 C -0.662281 -0.218448 -0.077547 O -1.027999 -1.609306 0.054149 O -1.570220 -2.066006 -1.033157 H -0.189979 -0.102966 -1.053865 C 0.325884 0.037196 1.045839 O 1.609831 -0.544164 0.797389 N 2.403250 0.181458 -0.078049 O 3.457764 -0.323953 -0.280646 O 1.952747 1.204765 -0.517346 H -3.821836 0.983739 0.691076 H -3.122724 -0.707257 0.961660 C -1.625018 2.073274 -0.514427 H -2.472306 2.721913 -0.306082 H -0.723899 2.533743 -0.104996 H -1.483777 2.018373 -1.595748 H 0.427794 1.098862 1.248250 H -0.014385 -0.475168 1.944081 Rotational constants (GHz): 1.7836100 0.7071000 0.5810400 Vibrational harmonic frequencies (cm-1): 39.9328 54.2281 73.2779 85.8958 114.3099 168.1837 193.5128 237.6321 278.3124 333.9740 414.7938 436.6055 489.2536 538.8547 603.2497 653.9903 705.5097 740.1394 820.1304 873.0511 914.5203 931.5735 976.8589 987.7402 1023.0292 1060.3222 1082.2216 1097.6774 1153.7181 1259.3032 1284.6142 1300.0653 1330.5081 1375.8651 1381.5943 1418.7174 1431.2726 1452.8116 1474.3190 1487.0618 1494.2812 1752.7275 1766.1508 3058.0959 3104.7962 3110.3319 3121.0184 3157.1652 3176.4278 3181.8424 3263.0577 Zero-point correction (Hartree): 0.142305 isoprene4NO33OO.cpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91564226 Electronic state : 2-A Cartesian coordinates (Angs): C 2.863603 -0.394302 1.051802 C 2.077844 -0.658495 0.019087 C 0.880508 0.203004 -0.303792 O 0.967888 1.505328 0.311969 O 1.797867 2.276791 -0.321042 H 0.798708 0.364542 -1.380160 C -0.386614 -0.414787 0.245457 O -1.473833 0.278509 -0.379072 N -2.723538 -0.147024 0.035994 O -3.615780 0.443043 -0.481409 O -2.760811 -1.034993 0.841021 H 3.712987 -1.026852 1.271346 H 2.700142 0.463141 1.689348 C 2.291060 -1.809901 -0.918298 H 3.132492 -2.418483 -0.596498 H 1.410881 -2.452709 -0.981368 H 2.492219 -1.443392 -1.926944 H -0.438585 -1.475245 0.008757 H -0.425141 -0.284375 1.326293 Rotational constants (GHz): 1.9012400 0.5881400 0.5016800 Vibrational harmonic frequencies (cm-1): 45.2052 53.5824 57.7494 90.9859 126.9028 158.1167 172.2212 231.2138 285.5771 299.8607 325.3298 436.5471 486.2869 543.3706 595.4968 653.3168 735.5546 763.4214 820.4073 875.6309 908.3798 955.6520 980.4599 989.7377 1022.7966 1069.6741 1088.1686 1118.4660 1147.2890 1255.4717 1277.9560 1289.9218 1320.7827 1373.6052 1380.9670 1417.8899 1437.3846 1454.5012 1485.5843 1495.1488 1501.8640 1754.5979 1766.0189 3056.4602 3094.8264 3103.7398 3109.6241 3157.6400 3162.3117 3175.5532 3262.3162 Zero-point correction (Hartree): 0.142093 isoprene4NO33OO.cptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394146 Electronic state : 2-A Cartesian coordinates (Angs): C -2.143508 1.554127 0.642948 C -1.095694 1.087888 -0.020480 C -0.827796 -0.394334 -0.121199 O -1.998472 -1.177434 0.201955 O -2.847893 -1.205110 -0.779781 H -0.538245 -0.661150 -1.136830 C 0.186375 -0.916953 0.899044 O 1.366183 -0.118792 0.994370 N 2.245898 -0.255458 -0.070008 O 3.197144 0.450560 0.022168 O 1.956035 -1.036021 -0.931849 H -2.330542 2.618196 0.694403 H -2.850270 0.899594 1.133441 C -0.117938 1.970764 -0.741996 H -0.483077 2.994730 -0.772813 H 0.857271 1.981183 -0.253020 H 0.029622 1.625525 -1.767253 H -0.244459 -0.831831 1.894953 H 0.445811 -1.952610 0.692371 Rotational constants (GHz): 1.8774500 0.7380300 0.6245500 Vibrational harmonic frequencies (cm-1): 19.1808 36.3405 72.3173 83.7176 124.7166 168.4012 217.3959 244.0902 298.4998 340.7566 381.0976 402.7942 471.8158 553.6312 612.7401 659.0734 711.8922 743.0208 806.8046 820.8650 927.0427 957.6098 976.1346 997.7545 1034.3000 1049.7796 1081.5559 1096.3834 1164.1997 1268.4568 1282.4133 1296.0963 1333.1443 1381.9238 1392.6389 1414.1989 1434.0329 1453.5395 1484.2350 1489.0946 1504.2679 1747.4000 1768.2614 3061.0988 3108.0753 3119.0097 3120.9545 3154.2557 3169.0784 3175.9055 3261.4507 Zero-point correction (Hartree): 0.142325 isoprene4NO33OO.cpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91297194 Electronic state : 2-A Cartesian coordinates (Angs): C -2.758366 1.085374 0.725767 C -1.586066 0.999446 0.115184 C -0.980600 -0.324673 -0.277479 O -1.814377 -1.431189 0.119162 O -2.801129 -1.607033 -0.707125 H -0.863963 -0.385365 -1.361903 C 0.365139 -0.609225 0.390313 O 1.340859 0.027593 -0.443163 N 2.644867 -0.120960 0.006410 O 3.440474 0.427634 -0.685482 O 2.810223 -0.762184 1.003783 H -3.163361 2.053630 0.987411 H -3.348722 0.215587 0.973596 C -0.756038 2.197979 -0.244346 H -1.308589 3.112986 -0.046219 H 0.172536 2.226569 0.328225 H -0.473397 2.177023 -1.298285 H 0.412573 -0.203569 1.399518 H 0.546037 -1.682118 0.418765 Rotational constants (GHz): 1.9798700 0.6022200 0.5109600 Vibrational harmonic frequencies (cm-1): 37.9517 51.0902 59.2590 111.6780 138.5956 148.4135 216.1691 232.7038 293.0810 300.2440 325.4688 411.8798 465.1882 565.8843 596.6271 661.3626 727.4845 769.6188 817.3732 834.9878 944.6193 963.5910 972.8553 1003.4905 1038.7120 1066.1126 1088.6758 1117.8947 1144.6895 1257.0920 1271.2998 1287.1356 1319.9821 1373.8174 1381.6579 1418.8499 1436.4164 1456.8768 1484.8934 1495.1789 1523.8667 1750.0776 1769.6344 3061.8052 3085.7533 3097.6899 3115.5138 3157.3505 3159.1531 3180.8580 3268.9829 Zero-point correction (Hartree): 0.142293 isoprene4NO33OO.ctmmt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04879426 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93851581 T1 diagnostic: 0.023389 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90565293 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91537651 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91202889 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91987509 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68303655 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67536110 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91807880 Electronic state : 2-A Cartesian coordinates (Angs): C -0.216677 1.303185 1.548333 C -0.512378 1.331544 0.256573 C -1.209638 0.179781 -0.411408 O -2.019702 -0.509095 0.577063 O -2.786332 -1.395422 0.024130 H -1.897278 0.532184 -1.183637 C -0.260676 -0.823898 -1.051984 O 0.679022 -1.328008 -0.102751 N 1.866667 -0.611998 0.005978 O 2.530448 -0.962832 0.925387 O 2.095583 0.225310 -0.819524 H 0.301990 2.133145 2.009452 H -0.485407 0.467097 2.178569 C -0.163725 2.465356 -0.660081 H 0.421526 3.217886 -0.137348 H 0.420809 2.112908 -1.512123 H -1.068934 2.934342 -1.051227 H -0.822643 -1.701651 -1.362765 H 0.249666 -0.387356 -1.905794 Rotational constants (GHz): 1.4954000 0.9255300 0.7371200 Vibrational harmonic frequencies (cm-1): 61.4966 73.0893 101.6215 110.4507 126.5246 177.9188 199.1508 226.6621 251.5762 357.2110 416.3642 435.7498 517.9526 536.9134 592.7058 683.9839 694.5556 762.9975 807.8053 864.8858 908.4056 930.6546 962.9974 978.5659 1011.7756 1048.7174 1080.3369 1100.8443 1122.9857 1254.4224 1290.2907 1304.5445 1329.1285 1365.2928 1397.2580 1416.3142 1427.5782 1453.1327 1480.5441 1487.5096 1494.3882 1751.0979 1771.3882 3055.9897 3082.2209 3111.6107 3124.3148 3157.1735 3174.5564 3181.0742 3263.0610 Zero-point correction (Hartree): 0.142426 isoprene4NO33OO.ctmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91538545 Electronic state : 2-A Cartesian coordinates (Angs): C -0.717179 1.247417 1.619373 C -0.992619 1.191788 0.324604 C -1.197247 -0.113432 -0.391099 O -1.412915 -1.162979 0.581354 O -1.701941 -2.284360 0.002316 H -2.112746 -0.081796 -0.986415 C -0.043237 -0.463362 -1.339130 O 1.186228 0.203758 -1.042426 N 1.847180 -0.261110 0.086510 O 2.821313 0.368674 0.345210 O 1.381239 -1.213074 0.641104 H -0.565039 2.203555 2.101976 H -0.640081 0.357964 2.227860 C -1.095060 2.398297 -0.560594 H -0.947901 3.309365 0.013997 H -0.340637 2.368738 -1.349370 H -2.074110 2.444889 -1.042010 H 0.092344 -1.541994 -1.373304 H -0.261433 -0.093343 -2.337698 Rotational constants (GHz): 1.3288100 1.0540100 0.7946400 Vibrational harmonic frequencies (cm-1): 54.3597 70.7678 81.7356 100.0031 148.8714 181.8510 188.3285 229.5673 293.8835 353.5189 373.2668 435.7379 493.0717 540.2113 588.0960 675.9915 707.8104 760.7912 815.8176 852.8286 918.1078 935.1367 973.7287 983.8916 1003.8057 1057.0705 1082.1307 1092.1579 1131.9951 1257.7968 1296.2976 1305.5263 1342.4783 1367.4845 1392.9340 1416.7856 1429.3290 1454.4041 1478.6338 1486.6503 1498.0971 1753.1175 1772.8921 3054.9039 3075.1746 3109.1036 3119.4407 3158.0836 3174.4773 3178.0135 3268.7193 Zero-point correction (Hartree): 0.142419 isoprene4NO33OO.ctmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91580376 Electronic state : 2-A Cartesian coordinates (Angs): C 2.366995 -1.060643 1.133510 C 1.683318 -0.946628 0.005353 C 1.181501 0.377688 -0.502975 O 1.488531 1.406708 0.466286 O 1.334716 2.591027 -0.038966 H 1.705183 0.653391 -1.422474 C -0.301634 0.407654 -0.817488 O -0.972258 -0.105081 0.338749 N -2.350253 -0.138809 0.217476 O -2.896391 -0.544583 1.191846 O -2.819407 0.227284 -0.823455 H 2.725078 -2.029704 1.454147 H 2.581575 -0.212462 1.765792 C 1.353548 -2.113080 -0.879828 H 1.877532 -3.004626 -0.545110 H 0.282136 -2.323789 -0.864177 H 1.633899 -1.916593 -1.917214 H -0.618554 1.428864 -1.017525 H -0.518966 -0.216218 -1.682895 Rotational constants (GHz): 1.4791800 0.7495700 0.6062600 Vibrational harmonic frequencies (cm-1): 45.4670 53.0298 57.7755 99.4998 135.0544 166.3389 199.3579 232.5044 272.1866 338.3077 375.2941 436.6144 480.7121 538.2662 592.5682 646.4090 731.6738 799.5908 821.2883 876.3789 916.7974 961.4676 968.5695 979.0534 1015.0135 1050.4349 1095.4528 1104.5874 1128.9787 1265.8316 1275.4859 1294.3048 1343.3501 1361.8335 1385.4188 1415.1612 1430.8698 1454.9732 1487.8254 1494.1569 1515.4723 1757.0347 1765.2270 3052.2197 3072.3895 3104.4036 3107.3638 3158.3750 3162.8462 3179.8536 3271.0992 Zero-point correction (Hartree): 0.142327 isoprene4NO33OO.ctpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91395822 Electronic state : 2-A Cartesian coordinates (Angs): C 2.761922 0.801793 0.986388 C 2.301210 -0.052373 0.083750 C 0.879190 0.015320 -0.406089 O 0.414868 1.381136 -0.309980 O -0.626694 1.584748 -1.058201 H 0.801156 -0.267842 -1.456930 C -0.004039 -0.890023 0.440938 O -1.269949 -1.136542 -0.168731 N -2.314610 -0.298058 0.231605 O -3.291539 -0.452736 -0.423552 O -2.125045 0.426976 1.162019 H 3.782692 0.732228 1.337861 H 2.149208 1.599304 1.382780 C 3.119370 -1.160116 -0.510567 H 4.104884 -1.202494 -0.053322 H 2.638404 -2.131488 -0.376832 H 3.238959 -1.010414 -1.585333 H 0.453432 -1.875051 0.513589 H -0.125507 -0.474096 1.437980 Rotational constants (GHz): 2.2853000 0.6611800 0.6048100 Vibrational harmonic frequencies (cm-1): 40.7185 56.9769 70.5371 94.8103 122.2930 165.5641 183.7084 219.2122 298.2773 333.5812 387.4672 440.0697 484.5003 532.9874 539.1735 655.6458 685.6179 740.4758 810.4557 877.4145 918.3384 935.7227 981.5797 1005.4663 1026.9590 1064.4083 1088.7818 1102.5919 1108.3839 1247.5298 1285.4578 1305.5710 1339.4021 1372.8974 1393.7516 1418.4561 1429.7833 1456.3636 1467.9389 1486.0339 1496.3935 1750.3795 1782.7643 3055.4177 3099.1604 3106.7754 3113.2706 3157.3744 3171.9185 3173.6670 3261.0052 Zero-point correction (Hartree): 0.142028 isoprene4NO33OO.ctppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91626781 Electronic state : 2-A Cartesian coordinates (Angs): C 3.109873 0.284751 0.535414 C 2.116820 -0.386851 -0.029610 C 0.742813 0.209068 -0.175380 O 0.827783 1.650467 -0.195562 O -0.157491 2.175204 -0.861603 H 0.279415 -0.091441 -1.114141 C -0.119344 -0.194548 1.012176 O -1.472179 0.251722 0.904999 N -2.248060 -0.471366 0.012937 O -3.350606 -0.047954 -0.096856 O -1.739002 -1.418665 -0.522837 H 4.087491 -0.166175 0.641183 H 2.985958 1.299977 0.885500 C 2.242794 -1.785214 -0.557624 H 3.219232 -2.202475 -0.324008 H 1.475884 -2.442030 -0.142091 H 2.108700 -1.793078 -1.641051 H -0.087071 -1.270451 1.165648 H 0.241035 0.315803 1.903411 Rotational constants (GHz): 1.8384800 0.7388200 0.6026200 Vibrational harmonic frequencies (cm-1): 30.9120 52.1283 73.0691 96.6914 115.2751 168.5224 195.9032 225.6538 268.8237 347.5251 405.2340 450.9086 487.3888 532.9473 542.3278 654.1659 711.3458 738.6738 819.9066 890.3618 924.8793 937.8971 976.5769 1007.6070 1026.5938 1050.6226 1083.6618 1097.7864 1133.4037 1254.5842 1282.3368 1307.8076 1335.7024 1377.2657 1389.9055 1417.7727 1427.2649 1455.1379 1472.1990 1485.5857 1495.0789 1750.7357 1768.4794 3057.2593 3108.7581 3111.8247 3123.3747 3157.6693 3170.8325 3175.5017 3262.8525 Zero-point correction (Hartree): 0.142237 isoprene4NO33OO.cttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91494024 Electronic state : 2-A Cartesian coordinates (Angs): C -2.183273 1.694492 0.598493 C -1.164090 1.241865 -0.118134 C -0.894442 -0.233952 -0.242521 O -2.144140 -0.951356 -0.091384 O -2.010101 -2.204335 -0.405977 H -0.503066 -0.484266 -1.228043 C 0.022868 -0.777714 0.855460 O 1.225184 -0.018426 0.996967 N 2.178641 -0.249284 0.014847 O 3.146326 0.429340 0.141921 O 1.927360 -1.069773 -0.820886 H -2.369809 2.757037 0.677784 H -2.865660 1.029136 1.108962 C -0.209320 2.133063 -0.856582 H -0.500298 3.175805 -0.753491 H 0.809128 2.030120 -0.477466 H -0.190249 1.879878 -1.918327 H -0.465738 -0.645970 1.819120 H 0.247715 -1.826872 0.682095 Rotational constants (GHz): 1.5611000 0.8292400 0.6274400 Vibrational harmonic frequencies (cm-1): 33.4586 50.4111 68.2700 98.7586 117.9337 180.7054 209.6180 228.5546 291.9905 350.1267 375.0444 387.7296 509.7798 531.9725 573.6556 668.0984 710.2470 742.7924 820.5848 834.9901 926.1284 958.2428 975.7193 1001.2845 1036.4744 1070.7081 1078.8022 1090.6561 1140.0675 1260.6928 1280.9841 1296.5870 1329.5416 1379.3912 1397.1294 1417.4400 1430.4499 1454.6970 1485.3001 1490.6605 1499.7674 1749.8882 1767.5051 3060.0798 3109.6973 3116.4154 3118.2302 3154.5991 3174.4827 3177.2524 3260.2895 Zero-point correction (Hartree): 0.142326 isoprene4NO33OO.cttpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91323976 Electronic state : 2-A Cartesian coordinates (Angs): C -1.145913 1.940532 0.951798 C -0.699490 1.292527 -0.113930 C -1.096961 -0.133834 -0.383576 O -2.407688 -0.366627 0.191103 O -2.920955 -1.479670 -0.235830 H -1.182113 -0.320703 -1.455344 C -0.174253 -1.181278 0.241374 O 1.097828 -1.187446 -0.409342 N 2.104284 -0.438798 0.199449 O 3.102309 -0.416724 -0.447012 O 1.869043 0.072008 1.252951 H -0.850906 2.964858 1.135195 H -1.817593 1.480298 1.663005 C 0.205809 1.908641 -1.140141 H 0.529608 2.897230 -0.824472 H 1.091926 1.300509 -1.330990 H -0.316010 2.000361 -2.095287 H -0.063801 -1.010031 1.308695 H -0.580549 -2.172787 0.054939 Rotational constants (GHz): 1.6905500 0.7879000 0.6424000 Vibrational harmonic frequencies (cm-1): 36.6493 73.1173 81.6949 92.5935 110.3556 158.4265 191.8520 217.5972 296.2605 333.2226 372.6206 406.3678 510.9013 535.2918 564.0795 677.7983 687.2391 736.5796 812.4665 827.9028 917.1945 958.9396 974.8325 997.7741 1047.3499 1074.4769 1084.8317 1100.7595 1115.7969 1260.3130 1282.0350 1296.3951 1328.6223 1374.4731 1406.4126 1419.9997 1428.2172 1457.4793 1481.0418 1492.1395 1498.4248 1750.8706 1772.7793 3058.9207 3095.2335 3110.9182 3117.7717 3160.6243 3174.9221 3181.8090 3260.8961 Zero-point correction (Hartree): 0.142170 isoprene4NO33OO.ctttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91394715 Electronic state : 2-A Cartesian coordinates (Angs): C -2.886190 1.127639 0.638915 C -1.703776 1.054687 0.043825 C -1.078152 -0.259582 -0.336875 O -1.982580 -1.328023 0.026395 O -1.646227 -2.448470 -0.534323 H -0.931029 -0.322168 -1.417352 C 0.253801 -0.546236 0.356719 O 1.240686 0.156004 -0.408704 N 2.534546 -0.002830 0.063792 O 3.339952 0.594069 -0.575363 O 2.684070 -0.696948 1.027549 H -3.306118 2.092889 0.888428 H -3.464500 0.251112 0.888939 C -0.888786 2.266681 -0.305173 H -1.466673 3.170825 -0.130621 H 0.021868 2.318797 0.293231 H -0.575106 2.243394 -1.350079 H 0.254257 -0.192730 1.386818 H 0.456902 -1.614487 0.325208 Rotational constants (GHz): 1.6539100 0.6772600 0.5265600 Vibrational harmonic frequencies (cm-1): 28.6378 50.0523 57.5795 112.7400 151.9719 154.6998 204.8308 224.2821 266.3775 298.6732 367.8763 391.7088 510.3300 525.7244 574.4094 659.0657 735.1539 761.8572 818.0476 851.4073 943.9797 964.4809 975.3440 1003.4564 1048.5356 1071.4791 1092.8932 1108.5058 1122.4676 1254.8134 1270.3624 1292.2193 1327.8372 1373.7251 1393.2601 1419.8494 1432.4941 1455.7348 1483.4876 1494.2346 1517.5676 1748.0247 1769.1890 3063.9085 3085.7521 3098.6492 3118.5068 3159.5375 3163.5107 3180.7348 3272.3361 Zero-point correction (Hartree): 0.142277 isoprene4NO33OO.hmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91271125 Electronic state : 2-A Cartesian coordinates (Angs): C 1.795535 1.756967 -0.318347 C 1.908826 0.467975 -0.033845 C 0.941268 -0.247579 0.872726 O 0.570374 -1.539683 0.316737 O 0.112449 -1.434910 -0.894052 H 1.463047 -0.540699 1.788935 C -0.306233 0.501935 1.305980 O -1.077212 0.998038 0.213449 N -2.126847 0.178858 -0.213469 O -2.635897 0.583268 -1.205713 O -2.397887 -0.777297 0.449577 H 2.545525 2.248995 -0.923228 H 0.964746 2.362440 0.013594 C 3.041792 -0.380291 -0.533823 H 3.779066 0.230248 -1.049068 H 3.532291 -0.902569 0.290370 H 2.676814 -1.140739 -1.224483 H -0.921308 -0.130012 1.940169 H -0.013987 1.390970 1.861874 Rotational constants (GHz): 1.9976100 0.8026600 0.7201100 Vibrational harmonic frequencies (cm-1): 53.4141 65.5530 84.6247 93.9299 142.4744 184.1500 213.4312 222.1541 298.4291 323.9316 436.6128 442.9653 473.2935 558.3864 615.5629 675.6221 702.6014 729.0591 809.5030 850.5819 916.0054 935.1696 972.9601 976.4208 1011.4596 1038.8604 1066.9147 1102.6902 1128.1363 1236.4141 1266.0002 1321.8586 1374.0449 1380.8051 1390.4478 1416.5810 1432.8892 1462.4540 1485.0617 1487.5053 1502.3429 1753.7468 1782.3380 3060.2775 3067.9120 3116.9142 3120.0979 3159.2656 3174.0348 3179.5661 3263.2430 Zero-point correction (Hartree): 0.142519 isoprene4NO33OO.hmmtm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91014500 Electronic state : 2-A Cartesian coordinates (Angs): C 3.144118 -0.845387 -0.524857 C 1.892892 -0.672590 -0.117434 C 1.106821 0.453544 -0.746544 O 1.192347 1.700506 0.004863 O 1.143535 1.530382 1.290205 H 1.571531 0.722264 -1.695165 C -0.355173 0.187519 -1.056509 O -1.051346 0.043677 0.184101 N -2.410256 -0.177392 0.037889 O -2.979895 -0.287501 1.074764 O -2.841017 -0.234828 -1.079682 H 3.765022 -1.626701 -0.107025 H 3.591774 -0.208648 -1.277307 C 1.248575 -1.557338 0.908678 H 1.968370 -2.285006 1.276929 H 0.865885 -0.971418 1.741719 H 0.403360 -2.100366 0.481683 H -0.778164 1.022745 -1.611753 H -0.448385 -0.723500 -1.648314 Rotational constants (GHz): 1.9447300 0.6678600 0.6365600 Vibrational harmonic frequencies (cm-1): 47.3873 55.0918 72.7501 75.0112 132.4673 176.1049 206.1384 247.9201 268.5235 289.3019 356.1782 413.2236 467.4640 589.1370 604.0488 689.6490 736.9350 787.9765 819.3100 853.9645 893.6577 958.0666 973.1328 980.4308 1031.7007 1048.1132 1080.8093 1092.8776 1132.8906 1239.0394 1281.2339 1326.6209 1360.6017 1368.0696 1385.3884 1418.0759 1435.9459 1460.4894 1483.0277 1499.6593 1509.6676 1740.1532 1766.4747 3066.7662 3089.3154 3112.2643 3131.7623 3146.9969 3164.1502 3164.9006 3249.3787 Zero-point correction (Hartree): 0.142340 isoprene4NO33OO.hmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91224819 Electronic state : 2-A Cartesian coordinates (Angs): C 1.239104 1.939333 -0.315301 C 1.791247 0.790901 0.046184 C 1.036238 -0.251601 0.826939 O 1.263730 -1.589705 0.302150 O 1.161802 -1.642357 -0.992234 H 1.473561 -0.324365 1.827325 C -0.450621 -0.056992 1.035815 O -1.080537 -0.013011 -0.247189 N -2.458579 0.100936 -0.182791 O -2.977296 0.117515 -1.251456 O -2.955206 0.173605 0.906967 H 1.829542 2.697530 -0.811960 H 0.196010 2.166249 -0.148489 C 3.232641 0.461066 -0.209994 H 3.753668 1.320547 -0.624337 H 3.733027 0.159046 0.712624 H 3.318849 -0.369073 -0.910947 H -0.851095 -0.890768 1.609399 H -0.635101 0.869664 1.578164 Rotational constants (GHz): 2.0527500 0.6604600 0.6083600 Vibrational harmonic frequencies (cm-1): 49.6829 56.5479 66.9858 119.7584 137.7511 169.9438 191.0172 230.6472 262.8870 304.8087 367.0713 442.4448 468.8787 573.4894 599.9330 672.7086 717.8346 780.1697 820.2510 862.3701 910.1106 961.9330 971.1719 976.5707 1022.1125 1050.9979 1069.8375 1102.1788 1135.8885 1229.5014 1270.7533 1290.7035 1366.8931 1382.2104 1395.5756 1417.9241 1434.8266 1459.5491 1484.9681 1500.3377 1511.6257 1754.6890 1765.2687 3060.1567 3065.9747 3097.1132 3121.9569 3149.9981 3159.6935 3179.9035 3263.0225 Zero-point correction (Hartree): 0.142291 isoprene4NO33OO.hmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91420784 Electronic state : 2-A Cartesian coordinates (Angs): C -2.548290 1.340270 0.749389 C -2.195999 0.364027 -0.075138 C -0.779127 0.178450 -0.548475 O -0.361039 -1.207312 -0.366935 O -0.493065 -1.589390 0.867328 H -0.729584 0.288137 -1.634209 C 0.253894 1.081725 0.090879 O 1.506918 0.929360 -0.581564 N 2.429292 0.069537 0.022311 O 3.382098 -0.116954 -0.662400 O 2.181565 -0.343822 1.114273 H -3.582509 1.462878 1.042052 H -1.842281 2.043500 1.168022 C -3.175017 -0.628890 -0.628310 H -4.190362 -0.373153 -0.335820 H -3.120614 -0.662673 -1.718135 H -2.949863 -1.631529 -0.263515 H -0.010593 2.124881 -0.062694 H 0.356174 0.872660 1.152437 Rotational constants (GHz): 2.4258400 0.6551100 0.6030200 Vibrational harmonic frequencies (cm-1): 47.8508 50.1775 60.1128 91.6270 132.7026 179.8312 189.7801 233.0978 296.5525 321.8723 411.3817 452.6999 470.0245 510.8995 635.6777 659.3314 691.0876 745.4595 811.7365 833.2119 911.0929 930.2598 968.9500 1011.5542 1016.2272 1052.9193 1078.6195 1092.8555 1144.5587 1226.6037 1262.1182 1317.3914 1344.2718 1384.8575 1390.5558 1418.8110 1432.8553 1459.8406 1484.2889 1486.7573 1500.8674 1751.1235 1779.1485 3062.2438 3087.9791 3121.1560 3123.4718 3159.1113 3176.9923 3184.5266 3257.5211 Zero-point correction (Hartree): 0.142259 isoprene4NO33OO.hmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91632838 Electronic state : 2-A Cartesian coordinates (Angs): C 2.246983 -1.395796 1.010992 C 1.956810 -0.641512 -0.039601 C 0.605677 -0.003763 -0.232446 O 0.766252 1.424867 -0.492023 O 1.320471 2.036011 0.508007 H 0.158662 -0.357942 -1.162623 C -0.363243 -0.182514 0.916609 O -1.621337 0.448785 0.654780 N -2.470697 -0.266668 -0.174570 O -3.502553 0.286135 -0.372386 O -2.086004 -1.327950 -0.583572 H 3.221568 -1.856698 1.100671 H 1.548872 -1.585898 1.813821 C 2.938274 -0.363682 -1.139569 H 3.861051 -0.916459 -0.982291 H 2.522251 -0.643547 -2.109326 H 3.172786 0.700320 -1.184955 H -0.513718 -1.235113 1.136079 H 0.001764 0.342809 1.796251 Rotational constants (GHz): 2.0156800 0.6569500 0.5857900 Vibrational harmonic frequencies (cm-1): 34.8192 48.1427 72.1566 100.3970 112.4568 178.4718 209.6142 241.6823 275.7194 336.6071 415.6212 448.3264 471.1664 518.0096 639.0213 658.8327 707.7650 752.8506 819.8811 830.7528 921.9210 933.2639 970.0622 1012.5019 1013.3364 1038.5395 1080.3896 1085.9145 1155.7106 1234.8459 1266.0185 1323.5727 1345.2538 1382.3576 1393.5613 1418.1002 1431.1264 1460.4196 1484.8381 1486.3882 1501.1338 1752.1864 1766.6885 3062.3561 3103.1751 3121.0443 3124.7671 3159.9710 3178.5627 3186.6252 3259.5723 Zero-point correction (Hartree): 0.142446 isoprene4NO33OO.hmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91588848 Electronic state : 2-A Cartesian coordinates (Angs): C -2.169463 1.769140 0.400735 C -2.154566 0.592768 -0.209206 C -0.879924 -0.161110 -0.486239 O -0.976774 -1.509844 0.068290 O -1.099781 -1.490034 1.358387 H -0.786528 -0.362571 -1.555229 C 0.379509 0.495944 0.024559 O 1.454438 -0.311439 -0.471341 N 2.708317 0.133855 -0.092343 O 3.590833 -0.549999 -0.499766 O 2.759482 1.127299 0.576763 H -3.104264 2.287668 0.566629 H -1.275370 2.258659 0.760864 C -3.398572 -0.099369 -0.682141 H -4.274550 0.521257 -0.511218 H -3.333824 -0.329075 -1.747503 H -3.534028 -1.045452 -0.156887 H 0.470476 1.506313 -0.367622 H 0.392386 0.514111 1.112454 Rotational constants (GHz): 2.2982300 0.5772100 0.5194800 Vibrational harmonic frequencies (cm-1): 35.3793 54.5337 56.3952 106.6476 116.0435 172.1391 185.3025 241.5996 274.6158 301.0128 334.6154 450.3847 480.7710 524.0950 639.5881 657.9677 724.6994 766.2590 821.0211 844.2348 920.9148 957.7427 971.5872 1012.1351 1018.8536 1048.8289 1081.6330 1108.6200 1149.8116 1234.2822 1260.4118 1296.1729 1340.7469 1383.4885 1392.5389 1419.5867 1441.1625 1462.2631 1485.2122 1499.9048 1516.8067 1752.7454 1766.6962 3062.1462 3094.8570 3109.7701 3120.0065 3160.2380 3170.5355 3178.0424 3257.9803 Zero-point correction (Hartree): 0.142301 isoprene4NO33OO.hmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91523978 Electronic state : 2-A Cartesian coordinates (Angs): C 1.155378 1.841739 -0.847367 C 1.450656 0.953147 0.090202 C 0.660240 -0.314284 0.278794 O 1.556438 -1.459485 0.364732 O 2.238967 -1.611688 -0.730120 H 0.186947 -0.317423 1.262470 C -0.368098 -0.657615 -0.790644 O -1.473998 0.249229 -0.793190 N -2.426097 0.019777 0.191811 O -3.323389 0.796789 0.156010 O -2.244426 -0.901055 0.937497 H 1.723751 2.758844 -0.927361 H 0.344024 1.710137 -1.548730 C 2.567499 1.142468 1.074672 H 3.027641 2.119787 0.952581 H 2.200117 1.054258 2.099218 H 3.333345 0.377709 0.941464 H 0.061012 -0.546999 -1.783146 H -0.716955 -1.677791 -0.652542 Rotational constants (GHz): 1.8472600 0.6913700 0.6002400 Vibrational harmonic frequencies (cm-1): 37.9602 58.6027 71.5762 96.9075 107.0502 184.2050 193.1505 245.8016 287.9866 350.9946 400.8694 435.3114 467.9615 518.4387 627.3090 682.6114 707.0324 731.6867 817.7652 843.6337 926.4835 955.4033 967.0711 979.1917 1020.8227 1051.6187 1083.0795 1094.6549 1151.7417 1233.2718 1267.5869 1304.6805 1356.1269 1388.3462 1398.5058 1418.4845 1428.4162 1461.1908 1484.8525 1492.5983 1502.4292 1752.3315 1769.8399 3060.8089 3100.2626 3118.5449 3123.5138 3159.8837 3178.2558 3180.8392 3262.3494 Zero-point correction (Hartree): 0.142477 isoprene4NO33OO.hmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91464368 Electronic state : 2-A Cartesian coordinates (Angs): C -1.034354 1.673703 1.011540 C -1.628692 0.921693 0.097604 C -0.933096 -0.240226 -0.559579 O -1.787750 -1.418793 -0.533805 O -2.046457 -1.791711 0.683217 H -0.825475 -0.050697 -1.630068 C 0.409076 -0.664536 0.013013 O 1.341048 0.326715 -0.434562 N 2.649898 0.078076 -0.050312 O 3.412792 0.906103 -0.431953 O 2.852450 -0.906967 0.599700 H -1.547968 2.524190 1.439370 H -0.026245 1.491050 1.355259 C -3.022242 1.176860 -0.396595 H -3.424592 2.087962 0.038951 H -3.035590 1.274266 -1.484192 H -3.681660 0.347222 -0.139945 H 0.385407 -0.708600 1.099662 H 0.686021 -1.639658 -0.383531 Rotational constants (GHz): 2.0426700 0.6173600 0.5252900 Vibrational harmonic frequencies (cm-1): 43.4956 50.8235 63.9731 80.7844 129.3749 172.2497 180.4443 244.2149 275.6653 296.7800 341.7593 438.0602 476.4865 524.5153 617.5952 682.2177 729.8261 755.2028 818.4861 857.2765 936.5894 968.3334 970.2484 975.8680 1022.9353 1057.1050 1095.9335 1109.1317 1146.6422 1230.8873 1250.8496 1283.0526 1349.7638 1380.5246 1394.7417 1418.5777 1435.7521 1461.2275 1484.4509 1499.1416 1525.8628 1754.2966 1768.1942 3060.7591 3087.8904 3104.1360 3118.6952 3160.1291 3164.5169 3179.8567 3262.3504 Zero-point correction (Hartree): 0.142243 isoprene4NO33OO.hpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91217391 Electronic state : 2-A Cartesian coordinates (Angs): C -1.567974 -2.038874 -0.068075 C -1.806241 -0.736009 -0.007332 C -0.872312 0.228194 0.681999 O -0.475348 1.255689 -0.268816 O -1.224215 2.312883 -0.198828 H -1.406872 0.753566 1.476865 C 0.410585 -0.335505 1.258328 O 1.233529 -0.921866 0.247476 N 2.264615 -0.114179 -0.245736 O 2.824792 -0.617657 -1.163535 O 2.472020 0.929693 0.295176 H -2.280968 -2.702405 -0.539173 H -0.669765 -2.492460 0.325596 C -3.036956 -0.104823 -0.589551 H -3.700844 -0.863925 -0.995917 H -3.575055 0.469957 0.166382 H -2.775483 0.592177 -1.386501 H 0.963446 0.439558 1.779919 H 0.184393 -1.145056 1.948977 Rotational constants (GHz): 1.7571100 0.7777600 0.6304500 Vibrational harmonic frequencies (cm-1): 47.1150 54.0896 63.2800 78.0125 91.0916 182.4848 204.7229 239.1891 285.5735 344.9908 418.0856 436.7054 452.4625 563.1078 607.5598 669.1417 699.6349 721.5524 810.3715 849.0649 898.6523 950.8513 971.2633 979.0322 1027.1323 1038.3791 1079.5846 1101.7689 1125.8193 1264.7418 1290.7446 1310.3181 1343.3167 1376.1957 1391.5160 1420.1385 1431.1031 1461.5189 1481.9197 1485.5325 1500.7170 1749.2426 1780.6682 3063.0753 3082.9180 3120.2229 3121.7657 3158.3978 3177.0476 3178.4808 3260.8003 Zero-point correction (Hartree): 0.142251 isoprene4NO33OO.hpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91351261 Electronic state : 2-A Cartesian coordinates (Angs): C 0.917181 2.135168 0.186740 C 1.595059 0.997604 0.129733 C 0.998255 -0.318668 0.565163 O 1.232782 -1.324814 -0.459672 O 2.320245 -1.998832 -0.241976 H 1.527245 -0.680024 1.450280 C -0.481227 -0.354843 0.871223 O -1.176185 0.025680 -0.321483 N -2.553719 -0.004019 -0.195132 O -3.122248 0.286731 -1.197180 O -3.000965 -0.303009 0.876784 H 1.394371 3.069568 -0.076890 H -0.120454 2.187109 0.483787 C 3.028874 0.924707 -0.306704 H 3.418254 1.921063 -0.500907 H 3.644628 0.443637 0.455277 H 3.128211 0.327933 -1.213863 H -0.776042 -1.362625 1.156815 H -0.718066 0.331606 1.682721 Rotational constants (GHz): 1.9477300 0.6364100 0.5469500 Vibrational harmonic frequencies (cm-1): 46.1065 51.7643 64.4204 92.5184 124.6473 178.2137 214.0104 250.0084 280.1793 339.5752 365.6558 406.9826 454.5360 558.5451 613.6273 652.7166 716.4357 778.4100 819.5235 854.7762 916.3236 966.7512 973.4507 975.1192 1028.6852 1048.0369 1087.7991 1103.3231 1137.2464 1269.6883 1280.8659 1296.0437 1338.4731 1370.4842 1394.1813 1420.4422 1434.2195 1461.1934 1483.2687 1499.4637 1513.8203 1749.8300 1766.1383 3063.9396 3078.8723 3102.3339 3122.1519 3155.1476 3158.8759 3179.0540 3261.4964 Zero-point correction (Hartree): 0.142384 isoprene4NO33OO.hppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91385698 Electronic state : 2-A Cartesian coordinates (Angs): C 2.441833 -1.708495 0.326559 C 2.172672 -0.460568 -0.034786 C 0.784905 -0.019009 -0.424952 O 0.351671 1.033094 0.483153 O 0.626100 2.217552 0.028763 H 0.793765 0.439584 -1.415263 C -0.282470 -1.089579 -0.360685 O -1.513283 -0.567131 -0.863125 N -2.435470 -0.139324 0.098427 O -3.366229 0.413261 -0.389352 O -2.208712 -0.385668 1.244502 H 3.452076 -1.999488 0.581748 H 1.688759 -2.482049 0.384132 C 3.217467 0.613388 -0.096812 H 4.198539 0.208988 0.140630 H 3.249497 1.065267 -1.089529 H 2.989826 1.415493 0.606193 H -0.030919 -1.906803 -1.032652 H -0.416085 -1.469014 0.648286 Rotational constants (GHz): 2.1446600 0.6709300 0.5733000 Vibrational harmonic frequencies (cm-1): 39.9700 55.0245 60.0956 80.6161 90.4253 188.4795 200.4068 264.2429 276.2397 324.9053 387.4401 415.2710 483.9087 565.3643 581.9352 659.0700 689.3344 723.6420 810.8543 854.4960 900.9391 924.6659 972.7996 1000.1759 1016.5848 1072.0789 1082.3081 1098.6758 1156.4048 1261.8446 1285.9513 1321.3692 1345.3819 1357.3869 1387.7913 1419.4485 1438.8187 1459.2223 1481.1480 1487.2445 1499.0250 1745.6403 1780.8427 3064.4574 3096.7411 3121.1410 3122.2604 3157.7007 3175.8148 3182.5001 3255.7758 Zero-point correction (Hartree): 0.142212 isoprene4NO33OO.hpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91567887 Electronic state : 2-A Cartesian coordinates (Angs): C -2.273505 -1.790036 -0.409064 C -1.993572 -0.609167 0.126726 C -0.643771 0.047256 -0.023364 O -0.820609 1.290068 -0.763387 O -0.948413 2.317284 0.017487 H -0.251235 0.334738 0.952275 C 0.379220 -0.748855 -0.802254 O 1.639274 -0.073039 -0.860539 N 2.416724 -0.195561 0.282803 O 3.450282 0.382550 0.205111 O 1.976377 -0.851054 1.186470 H -3.250125 -2.235343 -0.274041 H -1.561729 -2.358987 -0.990817 C -2.987636 0.181863 0.923160 H -3.925825 -0.359927 1.015852 H -2.599938 0.393256 1.921125 H -3.183965 1.145151 0.450865 H 0.504702 -1.740567 -0.378121 H 0.091340 -0.822230 -1.849126 Rotational constants (GHz): 1.8790400 0.6764800 0.5845300 Vibrational harmonic frequencies (cm-1): 42.8799 51.2841 65.7912 86.1479 104.1614 192.4553 212.6773 255.7003 280.5377 335.8361 390.1490 415.7301 485.7838 567.8254 582.6824 656.2254 708.7167 724.9039 818.9487 855.8925 911.8881 929.7397 972.4643 999.1495 1016.7351 1066.7908 1082.4184 1091.2851 1162.0469 1264.1136 1291.0286 1321.1872 1344.4748 1350.4507 1390.8749 1420.9860 1439.0067 1459.4461 1483.6769 1485.4791 1499.5927 1746.9579 1769.7883 3064.0254 3108.5114 3120.4442 3122.3730 3157.6148 3176.4582 3181.6240 3256.4237 Zero-point correction (Hartree): 0.142434 isoprene4NO33OO.hpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91541051 Electronic state : 2-A Cartesian coordinates (Angs): C -2.031774 -2.023075 -0.227443 C -2.095280 -0.748495 0.134349 C -0.866935 0.120644 0.249943 O -0.969339 1.192185 -0.731622 O -1.507281 2.263888 -0.238668 H -0.833720 0.614097 1.222351 C 0.439059 -0.579270 -0.034427 O 1.456838 0.373423 0.292606 N 2.743799 -0.084982 0.070459 O 3.579277 0.715497 0.339636 O 2.863502 -1.201489 -0.350241 H -2.932115 -2.619194 -0.293731 H -1.104094 -2.523245 -0.469582 C -3.385759 -0.053630 0.451468 H -4.220999 -0.746856 0.386497 H -3.357540 0.375372 1.454501 H -3.561261 0.772247 -0.238886 H 0.547469 -1.461805 0.592107 H 0.515837 -0.860820 -1.083504 Rotational constants (GHz): 2.1027000 0.5915400 0.4831700 Vibrational harmonic frequencies (cm-1): 46.9466 54.8941 66.0476 81.9122 122.4776 179.5421 205.3910 243.2065 279.8481 312.4893 324.5165 396.2288 479.7266 570.9332 587.5520 662.7734 724.6183 755.8875 820.2524 866.3698 903.6467 957.8774 975.8848 1002.0303 1022.0958 1069.8350 1087.7804 1113.1810 1156.4113 1259.3357 1283.8294 1303.8038 1343.2474 1350.3197 1388.8048 1421.0632 1447.0044 1462.0567 1483.2932 1498.2149 1513.9703 1748.0458 1767.4793 3064.1663 3099.4935 3105.0637 3122.0612 3158.0929 3163.0139 3175.6508 3255.4004 Zero-point correction (Hartree): 0.142348 isoprene4NO33OO.hptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91391133 Electronic state : 2-A Cartesian coordinates (Angs): C -0.971089 2.136935 0.530971 C -1.374826 1.038607 -0.093232 C -0.703771 -0.297115 0.100594 O -1.676511 -1.226238 0.659652 O -2.277813 -1.927526 -0.251865 H -0.405347 -0.720099 -0.858994 C 0.448583 -0.357052 1.092381 O 1.561015 0.445908 0.691318 N 2.371305 -0.119238 -0.286568 O 3.278191 0.582533 -0.594637 O 2.076936 -1.208027 -0.690902 H -1.470084 3.080186 0.352486 H -0.132904 2.153955 1.212588 C -2.523590 1.024242 -1.058391 H -2.926245 2.025437 -1.191646 H -2.206893 0.638649 -2.029111 H -3.321838 0.370136 -0.705570 H 0.158649 0.068484 2.050597 H 0.759153 -1.388976 1.233160 Rotational constants (GHz): 1.7153500 0.7132900 0.5929300 Vibrational harmonic frequencies (cm-1): 34.1357 62.0170 72.2975 76.2365 108.5351 190.5832 204.7616 252.4349 289.6759 349.7081 396.4402 418.6312 439.8055 570.2649 599.3397 657.1645 705.5581 723.5238 815.9871 818.0117 923.5170 967.9224 978.5334 994.4957 1023.7808 1052.3418 1082.8591 1092.1357 1162.0299 1266.0660 1283.8260 1306.6756 1329.3592 1376.6254 1402.6912 1420.9330 1429.8554 1462.0282 1483.1470 1492.4964 1502.5393 1748.6837 1770.8299 3062.8779 3107.3134 3118.4913 3119.4327 3157.9958 3172.9331 3179.1397 3261.5136 Zero-point correction (Hartree): 0.142427 isoprene4NO33OO.hpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91373456 Electronic state : 2-A Cartesian coordinates (Angs): C -0.824713 1.948762 0.777947 C -1.507421 1.025713 0.115457 C -0.932467 -0.333083 -0.192751 O -1.774053 -1.344516 0.431593 O -2.677455 -1.804670 -0.378092 H -0.972370 -0.528534 -1.265509 C 0.456068 -0.637324 0.340302 O 1.347402 0.153638 -0.451809 N 2.685725 -0.028883 -0.137113 O 3.415683 0.623904 -0.810416 O 2.940856 -0.794537 0.747819 H -1.259708 2.920826 0.967979 H 0.183019 1.791073 1.135074 C -2.897246 1.250082 -0.402664 H -3.225992 2.264798 -0.191815 H -2.938292 1.082526 -1.480420 H -3.601738 0.552635 0.051938 H 0.552442 -0.382473 1.394323 H 0.677769 -1.694128 0.205706 Rotational constants (GHz): 2.0255700 0.5931600 0.5020800 Vibrational harmonic frequencies (cm-1): 47.7103 50.1332 64.2720 81.8549 124.1724 168.9684 202.1747 247.1365 283.9034 325.5835 340.8090 405.3697 446.4780 571.5287 593.7466 661.7626 720.6019 758.4505 816.3467 828.8381 942.8202 969.5725 975.9321 1003.7742 1025.7596 1061.1698 1089.0855 1114.5203 1156.3104 1252.7585 1278.9820 1290.1349 1322.3559 1371.3317 1400.1472 1421.5262 1438.4486 1461.4496 1484.5255 1499.0491 1528.3818 1752.3845 1769.5434 3063.4786 3096.6817 3102.8263 3120.3828 3158.4038 3158.9482 3178.8021 3260.6070 Zero-point correction (Hartree): 0.142363 isoprene4NO33OO.htmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91362203 Electronic state : 2-A Cartesian coordinates (Angs): C -1.799422 -1.893118 0.120886 C -1.927853 -0.580219 -0.007312 C -0.949264 0.394595 0.592347 O -0.531002 1.287039 -0.479843 O -0.079195 2.410942 -0.013736 H -1.464233 1.029865 1.318637 C 0.286186 -0.164788 1.266861 O 1.052730 -0.987888 0.384766 N 2.136236 -0.367716 -0.245179 O 2.664315 -1.083642 -1.032411 O 2.409474 0.749781 0.073229 H -2.553797 -2.556478 -0.280868 H -0.953411 -2.355895 0.608033 C -3.087028 0.061938 -0.712986 H -3.805555 -0.687147 -1.036326 H -3.593520 0.773048 -0.056792 H -2.746503 0.619643 -1.585473 H 0.897519 0.649219 1.646033 H -0.000461 -0.818548 2.088187 Rotational constants (GHz): 1.7061600 0.8237700 0.6507500 Vibrational harmonic frequencies (cm-1): 42.4149 54.1564 72.4298 91.5798 112.3659 178.3879 213.6663 228.2058 271.6908 337.3976 404.7134 433.6316 512.3567 536.5733 593.6265 673.1711 705.8994 730.3927 810.4719 860.8055 891.5481 932.7177 971.0951 980.4029 1023.9889 1047.0720 1076.7787 1101.7289 1131.0355 1262.3207 1275.3739 1305.9654 1346.2046 1374.8300 1397.0416 1417.0959 1430.5682 1462.7038 1481.7969 1483.5813 1502.2295 1754.1298 1779.3368 3059.8174 3067.4862 3116.9379 3120.0534 3158.7451 3174.8323 3178.9889 3262.7980 Zero-point correction (Hartree): 0.142233 isoprene4NO33OO.htmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91359235 Electronic state : 2-A Cartesian coordinates (Angs): C 0.359556 2.084821 0.272671 C 1.304665 1.171148 0.101914 C 1.129721 -0.254570 0.555492 O 1.694505 -1.109077 -0.481513 O 1.899589 -2.311405 -0.043887 H 1.738617 -0.437772 1.445395 C -0.277597 -0.716341 0.858706 O -1.061378 -0.599328 -0.334879 N -2.323818 -0.047409 -0.197182 O -2.918545 -0.006293 -1.224183 O -2.669039 0.318556 0.891878 H 0.540210 3.114578 -0.004609 H -0.610412 1.862006 0.696543 C 2.651589 1.490459 -0.478866 H 2.755197 2.560728 -0.638737 H 3.449197 1.155230 0.187448 H 2.795372 0.977038 -1.429147 H -0.263225 -1.767062 1.143445 H -0.706890 -0.125609 1.661104 Rotational constants (GHz): 1.6430600 0.7543200 0.6006500 Vibrational harmonic frequencies (cm-1): 28.7605 52.9883 72.7870 82.5500 125.6248 187.4777 207.7702 236.0106 271.3462 367.1904 382.9834 409.8303 503.5185 536.2038 598.4381 656.9097 721.6241 747.4232 813.0085 856.3065 917.5683 941.1808 972.3855 980.1933 1025.1398 1045.5314 1086.3843 1103.0520 1126.4134 1264.8156 1287.8070 1293.9196 1339.0086 1366.7207 1393.5510 1418.0481 1426.5802 1461.2081 1483.5816 1498.2840 1512.5893 1751.5336 1765.2307 3062.2056 3069.4580 3116.0723 3123.2607 3161.4721 3175.7407 3187.0203 3256.6888 Zero-point correction (Hartree): 0.142320 isoprene4NO33OO.htpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91376243 Electronic state : 2-A Cartesian coordinates (Angs): C 2.639002 -1.508513 0.370474 C 2.278875 -0.299115 -0.037032 C 0.856742 0.046747 -0.392923 O 0.445998 1.097395 0.526059 O -0.403529 1.917080 -0.014399 H 0.805435 0.492570 -1.388305 C -0.132467 -1.098947 -0.301988 O -1.399100 -0.715197 -0.836125 N -2.332462 -0.235255 0.088556 O -3.307627 0.189405 -0.436914 O -2.066091 -0.324774 1.249719 H 3.673459 -1.724066 0.602316 H 1.937992 -2.322751 0.490249 C 3.247295 0.836045 -0.189474 H 4.256776 0.524321 0.067016 H 3.245158 1.206765 -1.216427 H 2.963834 1.669924 0.453449 H 0.192176 -1.912373 -0.947622 H -0.241486 -1.456162 0.718367 Rotational constants (GHz): 2.3616100 0.6769600 0.5933400 Vibrational harmonic frequencies (cm-1): 36.8924 55.5471 69.6989 93.5909 114.2293 176.4854 198.9916 230.9782 298.8320 325.4763 408.0054 426.3186 489.8702 514.1962 566.9729 658.1516 688.8704 725.2368 811.0379 872.7667 914.0817 929.4362 977.3616 1005.8062 1021.0127 1068.8666 1083.8976 1104.9120 1129.4297 1254.7947 1282.2171 1314.6842 1348.3976 1362.3072 1386.3134 1416.7936 1438.5026 1461.1068 1483.0820 1484.2315 1502.0916 1751.9577 1782.1723 3061.7330 3089.6758 3114.7198 3120.0763 3159.5355 3176.8432 3177.3903 3257.1791 Zero-point correction (Hartree): 0.142210 isoprene4NO33OO.htppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91596768 Electronic state : 2-A Cartesian coordinates (Angs): C -2.577565 -1.545094 -0.385082 C -2.161535 -0.392315 0.121554 C -0.725606 0.056664 0.048196 O -0.712805 1.334017 -0.643835 O 0.216786 2.120751 -0.190123 H -0.342144 0.257731 1.048557 C 0.201909 -0.884920 -0.697040 O 1.509700 -0.335599 -0.865533 N 2.293057 -0.327775 0.280031 O 3.344168 0.197598 0.119947 O 1.840936 -0.846466 1.263362 H -3.612393 -1.844964 -0.287962 H -1.923269 -2.233085 -0.902109 C -3.070359 0.561879 0.838138 H -4.083738 0.171162 0.887171 H -2.713240 0.739333 1.854513 H -3.090037 1.527315 0.331981 H 0.256212 -1.847465 -0.193988 H -0.134138 -1.015288 -1.723525 Rotational constants (GHz): 2.0466900 0.6937200 0.6066300 Vibrational harmonic frequencies (cm-1): 36.6122 50.3980 71.8125 99.4650 117.5643 177.0118 208.0441 246.2742 285.8489 345.0279 403.5215 425.7064 496.6194 517.5069 568.7780 655.2421 709.7809 728.0606 819.0244 879.1188 920.8972 934.1400 973.5741 1007.9807 1020.1559 1061.8861 1084.6289 1097.4968 1148.4023 1266.9788 1277.4734 1318.6646 1347.8117 1357.7119 1394.2197 1417.5789 1435.9138 1461.7600 1483.1754 1484.6485 1502.1561 1751.2056 1772.1647 3062.8812 3110.8276 3117.0067 3122.3220 3160.5386 3173.3120 3176.4168 3256.3886 Zero-point correction (Hartree): 0.142481 isoprene4NO33OO.httmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91503718 Electronic state : 2-A Cartesian coordinates (Angs): C 1.189406 -2.060049 0.702337 C 1.509040 -1.033108 -0.072681 C 0.773148 0.278217 -0.027454 O 1.760662 1.288314 0.333900 O 1.359889 2.484417 0.027473 H 0.412591 0.551972 -1.020588 C -0.347074 0.418019 0.991961 O -1.436453 -0.472890 0.740089 N -2.311024 -0.065296 -0.260736 O -3.199165 -0.834221 -0.436780 O -2.080196 0.973455 -0.810243 H 1.731189 -2.993192 0.623067 H 0.378939 -2.028364 1.416270 C 2.613587 -1.085141 -1.087588 H 3.091501 -2.061655 -1.092450 H 2.223598 -0.883141 -2.087409 H 3.368159 -0.326534 -0.877834 H -0.002412 0.129311 1.982677 H -0.692926 1.448445 1.006448 Rotational constants (GHz): 1.5431800 0.7696400 0.6010500 Vibrational harmonic frequencies (cm-1): 37.7792 60.0574 73.3831 98.0396 102.1047 180.6238 195.2271 252.3844 280.4465 337.6602 408.0723 423.0265 480.8944 534.3594 573.8868 665.6992 707.4810 725.6425 817.4776 828.6097 922.9174 966.1575 981.3325 1000.8596 1026.7963 1053.2155 1076.4423 1103.4321 1148.6905 1264.4595 1276.8194 1307.0293 1323.9259 1378.3316 1407.5057 1420.1751 1425.7250 1463.2840 1484.2030 1490.8694 1503.8017 1752.8554 1771.1995 3060.1212 3096.0973 3117.6370 3118.4499 3159.1062 3175.3464 3178.1293 3261.9815 Zero-point correction (Hartree): 0.142385 isoprene4NO33OO.htttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91515799 Electronic state : 2-A Cartesian coordinates (Angs): C -0.999252 1.976358 0.792367 C -1.634898 1.046975 0.093926 C -1.008212 -0.279211 -0.239489 O -1.886117 -1.300210 0.320017 O -1.692801 -2.457245 -0.233719 H -1.007387 -0.439200 -1.319855 C 0.374480 -0.562063 0.317478 O 1.266940 0.263194 -0.438530 N 2.602653 0.089253 -0.110969 O 3.333627 0.767261 -0.758329 O 2.855958 -0.693545 0.759275 H -1.470057 2.929367 0.993089 H 0.004665 1.841822 1.169150 C -3.016783 1.236281 -0.459666 H -3.399905 2.224322 -0.217055 H -3.011862 1.121973 -1.545735 H -3.700963 0.487210 -0.060402 H 0.438193 -0.324421 1.378168 H 0.615870 -1.611535 0.162032 Rotational constants (GHz): 1.7406000 0.6465900 0.5143500 Vibrational harmonic frequencies (cm-1): 47.4717 50.4662 64.3607 101.9524 136.3855 170.0898 176.0552 218.0535 281.6649 310.1464 354.0500 419.1513 497.8880 532.5315 577.2617 654.8077 722.7264 753.3794 817.6836 841.5083 943.8401 969.0855 978.0370 1007.7817 1030.2848 1061.3460 1097.2273 1111.6803 1142.3834 1252.2966 1278.6658 1284.8467 1317.7225 1371.5901 1406.0176 1419.7957 1436.9720 1461.7782 1483.9137 1500.2743 1526.1204 1756.4146 1768.5554 3061.0631 3086.0336 3102.5866 3119.9120 3159.9385 3162.5649 3180.6280 3262.6963 Zero-point correction (Hartree): 0.142316 isoprene4NO33OO.lmmmm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91081977 Electronic state : 2-A Cartesian coordinates (Angs): C 0.633537 1.938636 -0.233015 C 1.474583 0.944184 0.012026 C 1.083510 -0.239312 0.858427 O 1.635574 -1.480042 0.338139 O 1.417859 -1.624844 -0.935151 H 1.582519 -0.162852 1.829218 C -0.391042 -0.430596 1.147618 O -1.098462 -0.627678 -0.079672 N -2.317198 0.022669 -0.197225 O -2.872334 -0.229249 -1.215694 O -2.665469 0.744102 0.696201 H 0.964425 2.809901 -0.782005 H -0.396282 1.939721 0.097624 C 2.904259 0.956868 -0.444071 H 3.154764 1.918439 -0.884983 H 3.580064 0.767649 0.392726 H 3.081390 0.176604 -1.183700 H -0.534950 -1.320406 1.759728 H -0.777968 0.435286 1.675481 Rotational constants (GHz): 1.8845500 0.7354100 0.6474600 Vibrational harmonic frequencies (cm-1): 20.0517 49.3181 80.7765 90.5003 134.1417 185.8167 206.9718 232.7236 294.7708 320.1796 375.7603 439.1493 470.7165 569.6080 604.6393 685.3038 718.0766 740.3890 812.6064 870.2351 898.6078 947.4750 977.0636 981.5979 1023.6725 1042.2518 1075.9770 1098.8273 1126.2199 1230.8175 1267.7067 1304.9187 1366.7913 1380.9726 1388.2072 1416.1345 1431.2940 1460.8918 1484.4563 1498.9172 1510.1657 1751.2192 1765.7667 3061.5978 3068.7413 3103.2975 3124.4801 3161.1944 3176.2130 3181.2953 3257.9265 Zero-point correction (Hartree): 0.142309 isoprene4NO33OO.lmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91303921 Electronic state : 2-A Cartesian coordinates (Angs): C -0.159618 2.231618 -0.751733 C -0.717676 1.232492 -0.082280 C -1.130309 -0.007107 -0.847325 O -2.370179 -0.541171 -0.307971 O -2.175434 -1.319014 0.712664 H -1.409608 0.262259 -1.865031 C -0.052607 -1.086551 -0.909130 O 0.780900 -1.098898 0.250731 N 1.962646 -0.365685 0.149207 O 2.490020 -0.213147 1.203494 O 2.318735 -0.006515 -0.934767 H 0.202810 3.112888 -0.239870 H -0.030129 2.195685 -1.826351 C -0.929443 1.245289 1.402782 H -0.525411 2.161464 1.827145 H -1.992761 1.189667 1.638542 H -0.451889 0.389090 1.878770 H -0.507517 -2.073785 -0.932801 H 0.561563 -0.941955 -1.791949 Rotational constants (GHz): 1.6362200 0.8849100 0.7833500 Vibrational harmonic frequencies (cm-1): 38.2291 59.0580 66.7979 97.1147 136.6697 186.4502 213.4300 230.4658 287.2371 386.7576 397.8507 418.6849 477.0252 564.6381 623.6494 680.8100 716.2675 746.7123 808.4192 837.3821 898.7582 916.6479 969.1683 982.3512 1009.1680 1053.7848 1069.3184 1084.4284 1125.4572 1251.3400 1291.2588 1308.1515 1338.1765 1372.8492 1394.2369 1417.8373 1429.4344 1458.8662 1473.5430 1481.3518 1499.9665 1743.3288 1769.6332 3071.1239 3116.8347 3129.2427 3132.1298 3160.2355 3163.9695 3186.9368 3249.8056 Zero-point correction (Hartree): 0.142438 isoprene4NO33OO.lmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91326997 Electronic state : 2-A Cartesian coordinates (Angs): C 2.976716 -0.698163 -0.747813 C 1.929610 -0.355431 -0.009058 C 1.093295 0.822845 -0.456696 O 0.731990 1.654999 0.674161 O -0.310443 1.206614 1.306785 H 1.704135 1.492757 -1.062359 C -0.123589 0.454791 -1.294903 O -0.804749 -0.695691 -0.797079 N -2.017473 -0.457196 -0.145972 O -2.338534 -1.365628 0.549567 O -2.591584 0.561651 -0.380670 H 3.576807 -1.562907 -0.498961 H 3.264785 -0.133485 -1.626076 C 1.524211 -1.083898 1.237086 H 2.191955 -1.925272 1.408017 H 1.574241 -0.420356 2.101227 H 0.499863 -1.448562 1.170651 H -0.810090 1.293363 -1.379200 H 0.225720 0.168410 -2.285305 Rotational constants (GHz): 1.8326900 0.8185700 0.7675100 Vibrational harmonic frequencies (cm-1): 53.9044 60.4604 73.5861 91.4885 150.9803 194.2761 217.8215 240.5584 294.6309 365.0640 385.3162 408.9222 468.1525 567.8473 617.9251 673.4128 731.0364 749.1474 810.0885 847.1658 892.0055 924.5835 965.3556 979.8244 1007.7521 1053.6616 1072.5505 1097.2072 1123.2859 1254.2858 1301.4965 1311.7503 1341.3677 1375.4246 1391.9901 1416.9583 1430.8635 1459.0108 1479.3884 1484.8982 1499.1451 1740.8104 1779.4831 3071.5942 3104.5784 3114.8882 3134.6702 3159.3043 3162.2385 3171.3990 3247.8861 Zero-point correction (Hartree): 0.142503 isoprene4NO33OO.lmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90891142 Electronic state : 2-A Cartesian coordinates (Angs): C 2.790364 1.368221 0.199483 C 1.582741 0.860092 -0.009165 C 1.186623 -0.358630 0.788942 O 1.523041 -1.610423 0.118120 O 1.364709 -1.562076 -1.168641 H 1.789017 -0.408254 1.696192 C -0.266836 -0.431668 1.223595 O -1.084489 -0.671910 0.074119 N -2.237631 0.091427 -0.035799 O -2.835484 -0.131189 -1.037514 O -2.496772 0.859153 0.847125 H 3.135349 2.234358 -0.349540 H 3.476401 0.930324 0.913408 C 0.607160 1.465437 -0.976058 H 1.069053 2.299851 -1.498881 H 0.268800 0.729228 -1.703132 H -0.271912 1.851058 -0.452330 H -0.417702 -1.263462 1.910429 H -0.553941 0.497758 1.707983 Rotational constants (GHz): 1.7956100 0.7655500 0.6875800 Vibrational harmonic frequencies (cm-1): 21.6489 56.8445 68.3673 83.2912 104.7135 195.6772 231.8382 269.0968 299.0190 316.0994 352.7353 419.1613 461.9082 587.3678 610.4855 689.0572 729.1380 758.2269 811.5836 859.8782 883.9547 928.2864 972.3380 981.4712 1029.5150 1050.8032 1082.1654 1089.2029 1120.7847 1238.5495 1285.0838 1320.4296 1352.4705 1364.9149 1386.1968 1415.2905 1428.9695 1463.7298 1486.9828 1500.9922 1510.1864 1744.1664 1766.8116 3054.1918 3098.3573 3110.8406 3124.2004 3161.0146 3164.3177 3167.7971 3249.3809 Zero-point correction (Hartree): 0.142293 isoprene4NO33OO.lmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91668703 Electronic state : 2-A Cartesian coordinates (Angs): C -2.124200 1.977650 -0.471657 C -1.925399 0.734272 -0.054346 C -0.610798 0.066645 -0.371759 O -0.824116 -1.207242 -1.049371 O -1.162811 -2.164597 -0.243146 H -0.071009 0.648078 -1.115483 C 0.245284 -0.126127 0.865897 O 1.538850 -0.653461 0.553734 N 2.438807 0.273876 0.051254 O 3.496995 -0.197959 -0.208000 O 2.065837 1.409922 -0.058540 H -3.033890 2.510013 -0.227236 H -1.384858 2.503050 -1.062301 C -2.931903 -0.033945 0.750141 H -3.793855 0.592205 0.968843 H -3.269413 -0.917389 0.207643 H -2.510010 -0.387596 1.692129 H 0.335070 0.817657 1.397376 H -0.179624 -0.887415 1.513179 Rotational constants (GHz): 1.9244300 0.7006700 0.5779200 Vibrational harmonic frequencies (cm-1): 26.0306 44.9837 71.8884 105.0855 129.0054 188.0249 222.9469 244.2729 251.9005 351.8969 386.9872 418.4128 499.0469 542.6166 646.1237 664.1001 718.5359 750.3763 818.9127 823.8088 897.5271 928.6999 977.2079 999.3829 1032.2933 1047.6934 1064.2370 1087.6780 1146.9308 1246.4267 1300.1634 1318.8431 1328.3116 1373.4217 1395.3954 1418.1684 1425.3641 1460.5090 1477.7217 1486.2818 1496.3910 1743.6799 1766.4569 3066.1787 3123.0066 3129.2406 3142.8888 3155.1130 3164.9592 3190.6742 3250.3073 Zero-point correction (Hartree): 0.142491 isoprene4NO33OO.lmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91609802 Electronic state : 2-A Cartesian coordinates (Angs): C 2.947852 -1.278770 -0.935066 C 2.209793 -0.542690 -0.114816 C 0.914973 0.038923 -0.623108 O 0.991825 1.498217 -0.639735 O 0.780912 2.036255 0.519812 H 0.780919 -0.203928 -1.675606 C -0.283245 -0.426706 0.172696 O -1.429039 0.024524 -0.559162 N -2.636255 -0.280900 0.044771 O -3.577413 0.116487 -0.562503 O -2.595627 -0.896125 1.072744 H 3.873607 -1.728738 -0.601632 H 2.652604 -1.455551 -1.961082 C 2.592122 -0.259789 1.307507 H 3.538512 -0.739026 1.546765 H 2.687497 0.812772 1.478325 H 1.835315 -0.625448 2.003857 H -0.279722 -1.514385 0.232078 H -0.289184 -0.000068 1.171366 Rotational constants (GHz): 2.0719200 0.5874900 0.5499000 Vibrational harmonic frequencies (cm-1): 26.3976 45.3315 59.5680 105.1689 116.3188 161.6308 210.1582 219.5779 275.1215 300.1112 352.5925 404.1729 488.9755 550.1366 637.0824 689.5707 739.0290 752.1824 821.3335 839.2155 893.0954 954.3669 979.5965 998.0070 1037.6583 1049.5334 1075.1215 1106.2785 1146.7079 1244.2845 1289.3860 1307.9229 1318.3601 1371.1611 1394.3039 1419.7352 1436.8674 1459.9394 1484.1647 1496.1389 1508.5085 1745.8720 1766.8553 3064.7684 3106.0464 3122.7619 3130.6810 3157.6668 3167.7761 3178.1905 3252.7620 Zero-point correction (Hartree): 0.142290 isoprene4NO33OO.lmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91688764 Electronic state : 2-A Cartesian coordinates (Angs): C 0.187101 2.013102 0.989834 C 0.794889 1.132090 0.205242 C 0.789012 -0.315486 0.619576 O 2.143012 -0.841670 0.763650 O 2.745454 -1.047091 -0.366935 H 0.398805 -0.408164 1.628241 C 0.022891 -1.224732 -0.346284 O -1.095318 -0.568238 -0.947284 N -2.128958 -0.272084 -0.074283 O -3.016609 0.327357 -0.586306 O -2.018305 -0.648091 1.060045 H 0.123503 3.057214 0.713216 H -0.272469 1.717846 1.924533 C 1.440926 1.495503 -1.097710 H 1.278401 2.548417 -1.316515 H 2.513784 1.304714 -1.067840 H 1.032785 0.902729 -1.917589 H 0.649460 -1.460124 -1.201625 H -0.296351 -2.139044 0.148261 Rotational constants (GHz): 1.8136200 0.7962100 0.7025700 Vibrational harmonic frequencies (cm-1): 48.8708 65.5017 77.0285 133.4233 135.4481 180.1899 212.8841 244.4357 263.4391 342.7209 382.2216 425.9049 462.5312 567.7739 640.3216 689.3859 717.2822 753.2555 792.7041 818.6976 932.4481 946.6642 981.8609 983.8342 1011.3894 1071.7123 1073.3832 1077.8455 1148.6954 1241.4946 1288.4432 1321.6760 1355.2566 1366.3710 1396.7889 1418.8866 1422.5041 1462.5207 1481.7194 1493.2298 1501.8192 1742.7442 1768.4141 3066.8398 3118.6194 3125.9259 3155.5681 3160.1169 3165.6192 3185.0293 3250.7861 Zero-point correction (Hartree): 0.142778 isoprene4NO33OO.lmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91691583 Electronic state : 2-A Cartesian coordinates (Angs): C -0.051311 1.953383 -1.106114 C -0.724299 1.142999 -0.298756 C -0.959224 -0.277152 -0.740376 O -2.347907 -0.659230 -0.575559 O -2.621621 -1.030415 0.640173 H -0.799110 -0.361384 -1.814272 C -0.070169 -1.299265 -0.032654 O 1.267904 -1.129029 -0.504034 N 2.069979 -0.274058 0.251555 O 3.102405 -0.031443 -0.283106 O 1.660634 0.088022 1.315027 H 0.196777 2.962563 -0.805406 H 0.280917 1.631656 -2.085058 C -1.219934 1.543411 1.057316 H -0.902994 2.557595 1.288717 H -2.308761 1.497404 1.099300 H -0.839149 0.874707 1.829698 H -0.114669 -1.220479 1.046854 H -0.344566 -2.307153 -0.337229 Rotational constants (GHz): 1.7925100 0.8122400 0.7122200 Vibrational harmonic frequencies (cm-1): 49.3738 72.4152 95.4328 106.6623 117.4601 170.2062 200.5222 251.2962 274.0305 350.4177 389.2282 424.8212 455.7575 563.8645 626.4528 685.9919 709.9624 741.5631 805.6080 812.3769 915.4774 959.0088 968.6250 974.7901 1026.5704 1066.1894 1078.8131 1097.5131 1134.9660 1244.3035 1277.9883 1317.0586 1347.8394 1365.1504 1383.5772 1418.9822 1423.1261 1459.5429 1480.9069 1494.2787 1498.3656 1741.2473 1774.4552 3069.6822 3122.7811 3124.9808 3129.2840 3158.3678 3164.7481 3205.5583 3250.4693 Zero-point correction (Hartree): 0.142563 isoprene4NO33OO.lmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91502039 Electronic state : 2-A Cartesian coordinates (Angs): C -1.444986 2.262717 -0.404428 C -1.566749 1.028807 0.065278 C -0.962401 -0.108814 -0.715945 O -1.926463 -1.178147 -0.889210 O -1.967092 -1.977959 0.134486 H -0.747110 0.209644 -1.734728 C 0.305781 -0.683940 -0.093189 O 1.307584 0.287998 -0.415069 N 2.556314 0.003383 0.110374 O 3.372459 0.826573 -0.154560 O 2.667915 -1.005550 0.746025 H -1.820113 3.112010 0.150961 H -0.954857 2.464275 -1.348045 C -2.248807 0.698810 1.359519 H -2.562888 1.610912 1.861471 H -3.126638 0.075341 1.186364 H -1.594821 0.139709 2.029974 H 0.227109 -0.799921 0.983327 H 0.552867 -1.644455 -0.542734 Rotational constants (GHz): 1.7370300 0.6666300 0.5567100 Vibrational harmonic frequencies (cm-1): 39.2750 53.9545 59.7933 116.3864 132.1275 154.6135 192.4086 233.3011 265.9687 297.7012 350.7955 399.1372 464.9873 564.5202 609.8117 733.2682 739.2574 751.1765 814.6557 821.4695 942.9825 958.6192 975.8800 978.0528 1027.4771 1068.6270 1079.8264 1103.0153 1146.3068 1246.1591 1250.1222 1314.9990 1341.2617 1360.1154 1385.6112 1419.7129 1435.3012 1459.7022 1482.0069 1494.3849 1516.4794 1746.5267 1766.7612 3066.7305 3109.5620 3122.8646 3124.2901 3156.1481 3167.9021 3179.5262 3253.0694 Zero-point correction (Hartree): 0.142328 isoprene4NO33OO.lpmmm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91236973 Electronic state : 2-A Cartesian coordinates (Angs): C 0.293466 2.021828 0.229824 C 1.234772 1.096082 0.105615 C 1.035628 -0.316949 0.601769 O 1.554053 -1.261144 -0.375668 O 2.792894 -1.571857 -0.145813 H 1.631282 -0.478504 1.503427 C -0.386585 -0.739192 0.891366 O -1.143665 -0.649898 -0.320930 N -2.420940 -0.122179 -0.211693 O -2.997100 -0.103025 -1.249488 O -2.791647 0.246536 0.867735 H 0.485993 3.039885 -0.080720 H -0.685420 1.822453 0.644970 C 2.590305 1.388639 -0.467013 H 2.683849 2.446823 -0.697759 H 3.377995 1.105006 0.233008 H 2.758835 0.814783 -1.378527 H -0.410427 -1.776777 1.221579 H -0.817309 -0.105766 1.659820 Rotational constants (GHz): 1.9488000 0.6755400 0.5803800 Vibrational harmonic frequencies (cm-1): 20.6236 52.6094 74.1883 88.0875 96.9660 186.3848 209.0194 269.4803 289.5582 357.1104 376.6176 402.3963 448.2633 560.1135 617.0071 655.9256 720.5119 740.2606 812.9215 854.3068 922.7645 942.4757 973.8670 976.8198 1026.0252 1036.5731 1083.8722 1114.1306 1125.8959 1267.2352 1285.8050 1296.8891 1335.9190 1369.8286 1382.5262 1418.9542 1427.9336 1459.7449 1480.6720 1496.6767 1512.1985 1747.7271 1767.0053 3065.9398 3080.9344 3108.5118 3123.7147 3161.6521 3173.9740 3184.7550 3254.1645 Zero-point correction (Hartree): 0.142243 isoprene4NO33OO.lpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91361295 Electronic state : 2-A Cartesian coordinates (Angs): C 2.780100 -1.158597 -0.578230 C 1.763423 -0.581083 0.046247 C 0.927415 0.421671 -0.714344 O 0.419029 1.458840 0.158528 O 1.383150 2.137276 0.701799 H 1.532927 0.915572 -1.476337 C -0.291788 -0.171481 -1.400152 O -1.094454 -0.930392 -0.493848 N -2.158563 -0.243411 0.100254 O -2.635860 -0.853107 1.002063 O -2.471173 0.813111 -0.357066 H 3.372016 -1.923581 -0.094351 H 3.054639 -0.887560 -1.590406 C 1.379041 -0.884564 1.463277 H 2.007229 -1.678735 1.859606 H 1.505030 0.000843 2.087372 H 0.335336 -1.190333 1.536938 H -0.890874 0.600938 -1.875251 H 0.038963 -0.894771 -2.141941 Rotational constants (GHz): 1.6891600 0.7973500 0.7143200 Vibrational harmonic frequencies (cm-1): 37.1104 56.9174 63.0562 91.8917 114.0405 179.3981 204.1679 221.8573 273.5908 331.9573 408.4293 436.4655 495.1271 578.5554 606.4523 668.4308 689.3454 744.1753 811.2647 835.2325 890.9057 941.4015 959.7189 961.5196 1003.9756 1056.2300 1079.0969 1114.9064 1125.3204 1280.9030 1299.4325 1306.1259 1339.7441 1352.3929 1375.9080 1417.8192 1427.6446 1457.0971 1479.1337 1487.7375 1500.0118 1746.1316 1779.1245 3070.7288 3091.7123 3119.2996 3132.3036 3158.7748 3161.3584 3175.8536 3247.5476 Zero-point correction (Hartree): 0.142129 isoprene4NO33OO.lppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91483046 Electronic state : 2-A Cartesian coordinates (Angs): C 3.032691 -1.065581 -0.646402 C 2.143839 -0.364495 0.042636 C 0.772518 -0.138894 -0.538301 O 0.268117 1.175402 -0.197688 O 0.963378 2.110451 -0.769233 H 0.786770 -0.197787 -1.626301 C -0.237000 -1.123480 0.026028 O -1.520313 -0.923459 -0.567410 N -2.417774 -0.142439 0.168662 O -3.399747 0.113239 -0.447552 O -2.123154 0.146467 1.289445 H 4.005729 -1.296260 -0.233928 H 2.818476 -1.426304 -1.644563 C 2.400216 0.202172 1.407054 H 3.358182 -0.141302 1.789395 H 2.409998 1.292015 1.366263 H 1.618094 -0.079600 2.114162 H 0.053965 -2.131446 -0.260213 H -0.306634 -1.057366 1.107973 Rotational constants (GHz): 2.0726500 0.6549400 0.6104000 Vibrational harmonic frequencies (cm-1): 39.4698 51.3921 63.9470 82.2732 91.8442 172.8363 189.8725 225.9954 272.0543 314.6402 404.7125 455.1492 500.1013 523.3219 604.6875 657.3129 685.0213 740.5295 812.7845 827.0685 889.1306 921.8775 969.4412 993.2300 1045.0645 1062.8030 1084.7225 1098.7212 1150.1255 1283.0587 1289.2021 1313.2877 1323.0041 1356.1559 1380.6252 1417.7819 1432.0874 1456.2289 1478.8879 1485.9283 1497.7832 1750.8323 1780.6814 3064.3361 3112.4112 3120.0660 3124.3414 3159.2315 3164.6799 3182.7880 3250.1612 Zero-point correction (Hartree): 0.142052 isoprene4NO33OO.lpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91656165 Electronic state : 2-A Cartesian coordinates (Angs): C 2.232442 -1.378510 -1.168067 C 1.891638 -0.655625 -0.111366 C 0.611493 0.133401 -0.135740 O 0.883949 1.545360 0.097185 O 1.428938 2.102140 -0.938866 H 0.129148 0.059631 -1.108095 C -0.333411 -0.268824 0.979878 O -1.620600 0.342127 0.852167 N -2.452502 -0.257024 -0.083608 O -3.507983 0.278119 -0.176530 O -2.029689 -1.215051 -0.669610 H 3.139591 -1.968512 -1.173373 H 1.617746 -1.401683 -2.058104 C 2.711875 -0.570219 1.142332 H 3.650876 -1.105239 1.024389 H 2.931144 0.469767 1.388410 H 2.182021 -1.001129 1.994896 H -0.427183 -1.350902 1.025847 H 0.023032 0.114341 1.934297 Rotational constants (GHz): 1.8357800 0.6596800 0.5952400 Vibrational harmonic frequencies (cm-1): 31.6246 42.6174 63.2069 78.4677 114.1574 172.8497 199.0475 227.7246 257.3979 322.1150 401.1748 451.0428 494.9943 537.0144 601.3884 656.8422 706.3647 751.6128 819.3962 839.3176 887.8161 929.0451 980.9754 995.7790 1042.4465 1060.4041 1075.3611 1091.1190 1157.2431 1284.3948 1296.9393 1313.7910 1320.3318 1346.8665 1383.6428 1416.0485 1432.5384 1462.2822 1477.8208 1489.5630 1499.3104 1753.1153 1768.4237 3056.7743 3111.1669 3114.9442 3138.2476 3157.7210 3168.2675 3172.2781 3254.3972 Zero-point correction (Hartree): 0.142175 isoprene4NO33OO.lpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91633426 Electronic state : 2-A Cartesian coordinates (Angs): C -2.894928 -0.652919 1.324772 C -2.083611 -0.618474 0.277897 C -0.864745 0.261754 0.314913 O -0.964071 1.293804 -0.709721 O -1.821554 2.208053 -0.381138 H -0.778094 0.775653 1.270751 C 0.403280 -0.494664 -0.010780 O 1.481255 0.379279 0.340412 N 2.735732 -0.139642 0.068395 O 3.620611 0.597596 0.359792 O 2.783013 -1.237955 -0.410348 H -3.780346 -1.275078 1.326301 H -2.704064 -0.056650 2.207101 C -2.309933 -1.401868 -0.981471 H -3.266442 -1.917349 -0.947679 H -2.299518 -0.742096 -1.850624 H -1.527026 -2.148810 -1.130738 H 0.458519 -1.411870 0.573947 H 0.452428 -0.735493 -1.071792 Rotational constants (GHz): 1.9831100 0.5765300 0.5067400 Vibrational harmonic frequencies (cm-1): 45.1892 54.1535 63.7293 79.0912 117.2144 160.8350 204.2880 223.6923 270.5539 290.4744 300.9503 449.2718 486.7292 552.5449 597.1415 657.2473 742.2399 764.7986 820.1327 849.3052 882.5365 953.4641 981.8992 996.1519 1042.0813 1066.8402 1078.8228 1110.9386 1154.6852 1279.5897 1288.4160 1301.3213 1320.4784 1342.2451 1379.5904 1416.9648 1440.0458 1462.1756 1485.8284 1498.6846 1507.8466 1755.5584 1767.6820 3056.3986 3096.1834 3111.9033 3128.2344 3155.1497 3159.1508 3168.0885 3253.9248 Zero-point correction (Hartree): 0.142095 isoprene4NO33OO.lptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91705147 Electronic state : 2-A Cartesian coordinates (Angs): C -0.451719 1.687339 -1.253508 C -0.826212 1.023514 -0.169140 C -0.830016 -0.478719 -0.195935 O -2.113624 -1.001897 0.251847 O -3.035279 -0.842010 -0.646109 H -0.675635 -0.849937 -1.204603 C 0.152663 -1.103640 0.798753 O 1.324452 -0.312249 1.000822 N 2.161751 -0.237958 -0.101569 O 3.095511 0.474868 0.068150 O 1.860787 -0.885990 -1.065033 H -0.407231 2.768442 -1.260574 H -0.175939 1.170385 -2.163641 C -1.224276 1.676198 1.120527 H -1.212226 2.758819 1.022055 H -2.226453 1.363974 1.417136 H -0.540305 1.398811 1.925102 H -0.296703 -1.120709 1.789967 H 0.424822 -2.114010 0.503950 Rotational constants (GHz): 1.8514400 0.7561400 0.6862900 Vibrational harmonic frequencies (cm-1): 42.5466 68.7131 69.8922 80.1507 131.2515 175.9378 191.5802 238.9993 257.7436 333.8435 394.4885 427.9593 476.4591 552.2616 616.3653 659.8450 718.3779 770.5024 789.9292 818.3307 928.2089 948.3083 981.3647 992.6812 1006.0200 1067.5375 1079.8533 1085.0529 1165.6250 1282.5069 1290.8012 1312.6781 1337.3807 1357.6854 1382.0104 1417.2497 1426.4231 1463.0302 1485.3229 1491.4511 1501.1668 1753.1432 1770.4983 3062.4450 3111.9825 3119.9093 3153.9102 3159.3843 3165.2723 3171.4073 3251.7416 Zero-point correction (Hartree): 0.142470 isoprene4NO33OO.lptpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91676514 Electronic state : 2-A Cartesian coordinates (Angs): C -0.217191 1.611506 -1.283285 C -0.748496 0.950604 -0.263881 C -0.964953 -0.531142 -0.393736 O -2.186703 -0.956050 0.257982 O -3.233839 -0.414446 -0.285119 H -1.037306 -0.818556 -1.442599 C 0.110477 -1.370214 0.293933 O 1.357673 -1.176604 -0.369339 N 2.156029 -0.149583 0.136915 O 3.075833 0.099859 -0.570736 O 1.855254 0.326514 1.191683 H 0.020254 2.664055 -1.204762 H 0.001779 1.121187 -2.223441 C -1.100953 1.575510 1.051287 H -0.763695 2.608501 1.084492 H -2.180547 1.553174 1.204929 H -0.640122 1.035696 1.880090 H 0.192387 -1.139485 1.352396 H -0.103991 -2.429261 0.168817 Rotational constants (GHz): 2.0053000 0.7533500 0.6732400 Vibrational harmonic frequencies (cm-1): 54.3385 67.3665 86.7441 103.5170 111.5131 176.9343 193.0943 223.1065 262.7272 347.3175 419.3314 422.5976 472.6943 544.4165 618.9111 661.2202 684.5981 745.9095 785.6726 808.4079 914.9729 955.1293 971.7786 992.4486 1037.7615 1062.8677 1084.5424 1103.0985 1147.7341 1278.1548 1281.2075 1305.0887 1328.3381 1366.2687 1377.1657 1418.0291 1425.4545 1459.2486 1483.0260 1495.4340 1497.8355 1748.3098 1776.4639 3066.2460 3109.1328 3119.3676 3124.1794 3160.7676 3165.8232 3178.5307 3251.7455 Zero-point correction (Hartree): 0.142332 isoprene4NO33OO.lpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91490112 Electronic state : 2-A Cartesian coordinates (Angs): C -1.931878 1.823433 -0.841817 C -1.411906 0.988910 0.045811 C -0.992119 -0.383833 -0.395490 O -1.859535 -1.391812 0.203564 O -3.024161 -1.417868 -0.364823 H -1.081922 -0.489334 -1.475084 C 0.385541 -0.813365 0.084496 O 1.280466 0.172658 -0.434356 N 2.607029 -0.039114 -0.089839 O 3.340897 0.782277 -0.535681 O 2.850147 -0.991557 0.594553 H -2.259438 2.814255 -0.555702 H -2.046826 1.542078 -1.880140 C -1.231503 1.318611 1.497465 H -1.702721 2.268507 1.736956 H -1.669941 0.544290 2.129735 H -0.172185 1.392815 1.752863 H 0.431690 -0.832647 1.172528 H 0.640822 -1.798283 -0.301125 Rotational constants (GHz): 1.9104300 0.6158600 0.5366200 Vibrational harmonic frequencies (cm-1): 48.6805 52.6338 57.4189 87.1869 117.1753 149.2194 205.5526 230.3329 284.3527 295.4601 323.7644 438.6877 463.7413 558.2190 605.7266 657.2833 740.7820 763.1892 805.0030 820.5824 941.8923 962.6156 981.1676 991.5320 1011.3940 1073.5529 1078.3295 1118.1080 1161.5388 1252.2814 1283.4780 1305.9084 1325.2072 1359.3901 1380.6844 1415.1845 1434.9686 1463.6793 1487.8513 1497.5884 1528.3348 1755.6141 1769.2433 3056.3282 3099.5271 3111.5285 3126.2822 3157.3690 3159.3783 3168.6323 3254.3042 Zero-point correction (Hartree): 0.142198 isoprene4NO33OO.ltmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91459431 Electronic state : 2-A Cartesian coordinates (Angs): C -0.413063 2.314345 -0.922596 C -0.643887 1.355031 -0.037789 C -1.209581 0.043065 -0.520305 O -2.086658 -0.463955 0.523521 O -2.774211 -1.482866 0.113223 H -1.833480 0.186439 -1.402890 C -0.170302 -1.012655 -0.863238 O 0.785786 -1.182706 0.186335 N 1.989518 -0.495390 0.034634 O 2.653031 -0.526857 1.020944 O 2.225450 0.009505 -1.022501 H 0.044484 3.248581 -0.626676 H -0.659098 2.194085 -1.970332 C -0.350852 1.494154 1.428924 H 0.168015 2.430489 1.619985 H -1.278594 1.485427 2.001585 H 0.254807 0.668887 1.804284 H -0.655616 -1.981811 -0.960207 H 0.331781 -0.752973 -1.790345 Rotational constants (GHz): 1.5384900 0.8594900 0.7167400 Vibrational harmonic frequencies (cm-1): 14.5886 70.3835 74.6197 87.2453 119.8931 180.4873 189.1907 222.0837 256.8992 377.2024 384.6213 423.2858 521.8639 541.8611 591.2878 680.9526 685.8642 761.0633 811.7548 842.7595 911.5444 915.0486 957.5194 968.2991 1009.1248 1054.0060 1084.2531 1098.2955 1118.2713 1288.0841 1290.2811 1310.7482 1334.8877 1358.9593 1374.5219 1420.4985 1424.7745 1459.9628 1476.3227 1482.8213 1503.0364 1747.8489 1771.2143 3070.6925 3103.5656 3121.6681 3128.5076 3160.1350 3164.8300 3182.2039 3250.5655 Zero-point correction (Hartree): 0.142113 isoprene4NO33OO.ltmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91423335 Electronic state : 2-A Cartesian coordinates (Angs): C -3.007122 -0.703471 0.578784 C -1.883454 -0.460837 -0.082325 C -1.016367 0.688639 0.366165 O -0.462346 1.315837 -0.820361 O 0.063268 2.468736 -0.542309 H -1.613549 1.449665 0.869410 C 0.108686 0.300766 1.313705 O 0.847725 -0.831637 0.851092 N 1.963618 -0.547035 0.060288 O 2.415821 -1.524387 -0.444810 O 2.333288 0.585523 -0.003007 H -3.635020 -1.545801 0.321739 H -3.334048 -0.074293 1.397394 C -1.417618 -1.283629 -1.247755 H -2.126787 -2.083466 -1.447741 H -1.328465 -0.665114 -2.140769 H -0.438938 -1.724778 -1.058383 H 0.769701 1.146412 1.486656 H -0.325027 -0.034761 2.253388 Rotational constants (GHz): 1.5567500 0.8960700 0.7190200 Vibrational harmonic frequencies (cm-1): 33.1219 52.0639 60.1487 100.0937 136.9567 177.2731 200.1648 231.6764 264.4545 362.5065 382.9449 418.2920 527.1085 542.4615 588.5005 678.3079 698.7991 763.8091 812.7448 850.9537 882.6826 930.4271 963.9155 964.8047 1008.2323 1068.3163 1075.1130 1097.7118 1123.0669 1280.5819 1296.8174 1312.7669 1334.4406 1359.9927 1377.7099 1416.6043 1425.7961 1458.7612 1473.9381 1484.8726 1502.0334 1745.3034 1775.8107 3073.3164 3100.8797 3117.0901 3135.0093 3158.9705 3162.5089 3174.9364 3248.2319 Zero-point correction (Hartree): 0.142187 isoprene4NO33OO.ltmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91484566 Electronic state : 2-A Cartesian coordinates (Angs): C -1.175319 -2.107524 0.203313 C -1.771980 -0.927559 0.119752 C -1.088689 0.352936 0.520250 O -1.298435 1.306136 -0.562294 O -1.072094 2.521862 -0.174626 H -1.599589 0.780770 1.387579 C 0.384400 0.305869 0.854406 O 1.070373 -0.164748 -0.311327 N 2.446083 -0.196789 -0.172250 O 3.007691 -0.557430 -1.155783 O 2.899464 0.124567 0.890345 H -1.717536 -3.012909 -0.034302 H -0.141888 -2.221570 0.497397 C -3.200478 -0.761369 -0.310535 H -3.669397 -1.729212 -0.469511 H -3.770550 -0.215114 0.444130 H -3.261247 -0.186447 -1.234456 H 0.730571 1.306170 1.105037 H 0.563458 -0.361387 1.696234 Rotational constants (GHz): 1.7361900 0.6943900 0.5667200 Vibrational harmonic frequencies (cm-1): 46.0838 51.6346 61.4052 96.1163 146.6458 178.6877 190.8980 226.1579 272.0644 316.9442 376.0712 407.5073 510.9200 542.4354 597.7109 646.1363 716.3001 791.4265 820.1831 857.7585 913.4580 964.7835 969.3803 976.3683 1024.8106 1055.2882 1089.1752 1097.6146 1137.0851 1266.4160 1282.2219 1288.7305 1340.9417 1368.6819 1402.6941 1420.5458 1431.0060 1462.1680 1483.6559 1501.0166 1513.6264 1755.8085 1765.0342 3059.9957 3066.3924 3104.6844 3121.0609 3160.1672 3160.6590 3179.3870 3262.4907 Zero-point correction (Hartree): 0.142336 isoprene4NO33OO.ltpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91423513 Electronic state : 2-A Cartesian coordinates (Angs): C 3.233058 -0.069021 -1.061954 C 2.308410 -0.131900 -0.114162 C 0.876854 0.183753 -0.452230 O 0.458443 1.263197 0.425908 O -0.558757 1.909765 -0.055739 H 0.775026 0.553536 -1.471154 C -0.030507 -1.021166 -0.247748 O -1.322964 -0.809459 -0.812126 N -2.300793 -0.331165 0.065382 O -3.305407 -0.042050 -0.495041 O -2.036240 -0.291993 1.230063 H 4.266143 -0.312544 -0.851503 H 2.988913 0.227432 -2.073663 C 2.599700 -0.522527 1.305688 H 3.669926 -0.637191 1.459306 H 2.223826 0.231765 1.997523 H 2.116594 -1.466997 1.564109 H 0.374701 -1.863208 -0.807136 H -0.115274 -1.285160 0.802755 Rotational constants (GHz): 2.3183800 0.6506900 0.6292700 Vibrational harmonic frequencies (cm-1): 35.8014 37.8195 70.7375 96.1760 114.5902 172.0578 184.9944 207.2659 285.0164 328.1752 399.7848 429.1230 507.2647 526.9001 551.5366 658.9085 686.6784 744.6863 810.3240 875.6385 891.0265 918.1247 979.1076 999.2063 1046.8319 1058.6543 1085.8958 1101.2177 1114.7804 1286.9025 1288.4833 1310.6142 1328.7066 1365.0325 1380.6440 1416.5291 1432.3331 1460.7520 1477.2025 1488.5524 1499.3474 1752.2500 1782.7541 3061.9340 3108.5838 3119.5583 3126.0090 3158.6299 3166.3988 3175.3353 3251.6360 Zero-point correction (Hartree): 0.142059 isoprene4NO33OO.ltppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91616387 Electronic state : 2-A Cartesian coordinates (Angs): C 2.605318 -1.469925 -0.753909 C 2.174274 -0.386903 -0.122159 C 0.731603 0.018857 -0.264221 O 0.663574 1.462247 -0.337511 O -0.413728 1.854340 -0.950883 H 0.294440 -0.364711 -1.182033 C -0.071550 -0.443422 0.947806 O -1.387832 0.104976 0.999010 N -2.274055 -0.417354 0.066513 O -3.329436 0.123118 0.075910 O -1.891005 -1.333038 -0.607557 H 3.621159 -1.821205 -0.631300 H 1.958039 -2.037667 -1.410184 C 3.038166 0.452414 0.773048 H 4.028371 0.013187 0.866363 H 3.136842 1.460814 0.371144 H 2.608628 0.552202 1.771386 H -0.102682 -1.530775 0.966799 H 0.374148 -0.069638 1.867084 Rotational constants (GHz): 2.0907900 0.6941300 0.6181900 Vibrational harmonic frequencies (cm-1): 30.6144 43.2836 72.5775 113.1739 125.6324 172.7746 182.3284 220.4857 260.6473 363.3607 387.9508 432.1091 507.7201 534.5177 544.8149 654.2876 715.1767 739.0939 818.9903 878.9757 901.6928 928.9610 973.8179 1000.9296 1039.0858 1049.0003 1085.2184 1089.8839 1133.8571 1279.7382 1293.4246 1313.1135 1333.0713 1362.7460 1383.5292 1414.6424 1426.6014 1458.4530 1475.2321 1483.6238 1497.3832 1748.8019 1774.6174 3065.8544 3111.1653 3123.2948 3148.1715 3159.8095 3165.5350 3171.6997 3251.5619 Zero-point correction (Hartree): 0.142256 isoprene4NO33OO.lttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91751945 Electronic state : 2-A Cartesian coordinates (Angs): C 0.118903 1.915863 1.263970 C 0.696842 1.276984 0.256236 C 0.917017 -0.204512 0.358151 O 2.325229 -0.458187 0.101565 O 2.604874 -1.719700 0.232160 H 0.711739 -0.567888 1.360982 C 0.129679 -1.004504 -0.690645 O -1.125013 -0.403094 -1.020805 N -2.060115 -0.429489 -0.000013 O -3.076434 0.116212 -0.281668 O -1.749090 -0.984819 1.016949 H -0.089376 2.976115 1.207990 H -0.170737 1.397568 2.169118 C 1.110337 1.935020 -1.026537 H 0.934798 3.007019 -0.981289 H 2.167862 1.761292 -1.227606 H 0.543679 1.531654 -1.868120 H 0.662016 -0.982218 -1.639502 H -0.012381 -2.033522 -0.374150 Rotational constants (GHz): 1.6018600 0.8349500 0.6863700 Vibrational harmonic frequencies (cm-1): 43.3498 66.9775 74.2792 90.2733 134.1015 178.5922 187.0827 210.3235 284.1152 339.4747 373.7217 412.0635 520.2856 545.6924 570.0588 667.7027 718.8100 763.2801 813.8870 821.9994 930.4150 946.1077 984.6170 1004.6074 1017.5011 1062.1554 1080.4542 1089.1948 1140.2785 1284.0369 1286.7814 1317.1313 1326.7738 1367.2540 1377.6990 1418.6433 1421.5945 1463.2620 1483.9584 1490.8456 1501.9978 1752.5292 1769.0092 3062.9625 3117.7043 3121.7320 3149.0437 3159.2408 3165.3053 3180.8261 3251.9007 Zero-point correction (Hartree): 0.142480 isoprene4NO33OO.lttpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91763841 Electronic state : 2-A Cartesian coordinates (Angs): C -0.090112 1.762569 1.352544 C 0.565074 1.237050 0.325753 C 1.063625 -0.175112 0.430565 O 2.390665 -0.232263 -0.152674 O 2.980867 -1.355856 0.120879 H 1.152646 -0.487167 1.470143 C 0.203330 -1.189381 -0.324696 O -1.070063 -1.293505 0.309983 N -2.056854 -0.434033 -0.171190 O -3.022671 -0.419032 0.519298 O -1.844081 0.148572 -1.194050 H -0.522845 2.752214 1.291426 H -0.221926 1.218418 2.279145 C 0.793295 1.948415 -0.974182 H 0.290787 2.912577 -0.973031 H 1.858860 2.105978 -1.142236 H 0.412905 1.364296 -1.813362 H 0.096963 -0.933182 -1.375029 H 0.641568 -2.179465 -0.226123 Rotational constants (GHz): 1.7107900 0.8055900 0.6702900 Vibrational harmonic frequencies (cm-1): 52.8008 71.9215 97.8678 110.1752 115.2839 178.8731 183.8052 203.2715 295.1498 339.1146 392.6534 423.5144 511.6422 542.6893 564.5970 673.6911 685.8647 745.7067 808.2629 810.1384 918.5358 954.9146 973.9149 998.8718 1038.7728 1075.8736 1083.9763 1101.3389 1111.4402 1275.1673 1284.8635 1315.9893 1317.8904 1371.9958 1377.7974 1418.9206 1419.7380 1459.7467 1482.0161 1494.6695 1497.1638 1747.2750 1774.6787 3068.5189 3118.4254 3123.9458 3127.2692 3160.4617 3165.1369 3184.3784 3251.6047 Zero-point correction (Hartree): 0.142391 isoprene4NO33OO.ltttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91563460 Electronic state : 2-A Cartesian coordinates (Angs): C 1.930815 -1.942086 -0.949705 C 1.531684 -1.094472 -0.012784 C 1.085463 0.283363 -0.409631 O 2.042421 1.222801 0.160042 O 1.903890 2.409642 -0.346007 H 1.115208 0.413141 -1.489953 C -0.273698 0.693735 0.139881 O -1.194430 -0.247425 -0.417601 N -2.511308 -0.034731 -0.040036 O -3.267038 -0.813985 -0.524160 O -2.726545 0.875865 0.707387 H 2.255198 -2.943216 -0.698255 H 1.938506 -1.666294 -1.995996 C 1.490059 -1.429831 1.448750 H 1.974168 -2.384974 1.636351 H 1.991490 -0.662339 2.040305 H 0.459421 -1.498356 1.803440 H -0.288240 0.641674 1.227679 H -0.518915 1.704032 -0.179675 Rotational constants (GHz): 1.5395100 0.6893400 0.5535100 Vibrational harmonic frequencies (cm-1): 38.1734 50.1979 59.6120 95.5551 126.6267 163.3011 183.5536 198.6042 292.8139 318.5728 325.1708 406.9805 518.1448 551.5255 564.8590 658.2688 737.5546 754.9132 817.9852 828.1486 942.6774 963.5114 982.3666 1004.0613 1021.2549 1076.4497 1087.4419 1112.5445 1135.2853 1249.9548 1281.0745 1310.1686 1316.9687 1367.7838 1380.6891 1416.1042 1429.6563 1463.6112 1487.4637 1498.0433 1526.7403 1755.3407 1769.0484 3057.7409 3100.8927 3114.5820 3127.1288 3158.5630 3164.5632 3169.0693 3254.3576 Zero-point correction (Hartree): 0.142193 isoprene4NO33OO.mmmtp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91310838 Electronic state : 2-A Cartesian coordinates (Angs): C 2.121962 -1.863535 -0.795536 C 1.723855 -0.824036 -0.075016 C 1.170761 0.383685 -0.799051 O 1.642142 1.607458 -0.176407 O 0.870170 2.013289 0.784836 H 1.606256 0.439755 -1.796348 C -0.337860 0.390191 -0.976595 O -0.950650 -0.121820 0.211096 N -2.322712 -0.248392 0.117264 O -2.820205 -0.689261 1.103325 O -2.839707 0.089788 -0.910595 H 2.479547 -2.767464 -0.321449 H 2.097739 -1.849616 -1.878319 C 1.780047 -0.776895 1.421896 H 2.139486 -1.726351 1.811615 H 2.455631 0.013549 1.751308 H 0.801375 -0.560504 1.847588 H -0.697467 1.398344 -1.175876 H -0.590185 -0.261060 -1.811593 Rotational constants (GHz): 1.6407200 0.7337500 0.6614700 Vibrational harmonic frequencies (cm-1): 44.5599 59.0303 79.6545 96.5230 126.7360 166.4055 202.5194 232.5991 265.0644 312.8815 377.0914 389.5373 475.9237 565.9129 609.2804 709.2660 736.7469 782.6519 819.0495 839.9076 904.5955 959.9058 964.8268 983.7725 1020.0941 1062.6317 1069.2922 1090.6965 1139.2430 1254.0955 1290.3704 1309.7571 1333.9732 1367.8401 1395.7489 1416.2107 1436.5160 1458.8740 1482.3872 1497.3731 1500.0122 1743.5782 1762.8271 3071.7742 3096.5700 3114.8874 3134.7522 3155.4065 3161.8412 3163.1826 3249.2380 Zero-point correction (Hartree): 0.142348 isoprene4NO33OO.pmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91393415 Electronic state : 2-A Cartesian coordinates (Angs): C -0.625622 0.947841 1.601929 C -0.738336 1.201119 0.306756 C -1.232191 0.142578 -0.651646 O -2.293903 -0.642744 -0.050546 O -1.879482 -1.738602 0.506624 H -1.733432 0.620300 -1.496236 C -0.129266 -0.746769 -1.213842 O 0.782556 -1.216636 -0.221433 N 1.873297 -0.396517 0.024933 O 2.525447 -0.764913 0.946389 O 2.048512 0.545882 -0.696305 H -0.253195 1.704165 2.279938 H -0.903737 -0.009468 2.022540 C -0.383345 2.510096 -0.332783 H 0.087169 3.177603 0.385011 H 0.306819 2.363875 -1.165322 H -1.279114 2.994961 -0.726881 H -0.560798 -1.656532 -1.623768 H 0.410726 -0.212359 -1.990123 Rotational constants (GHz): 1.4893400 0.9917300 0.7867800 Vibrational harmonic frequencies (cm-1): 60.7884 66.5634 86.4920 97.9925 120.3094 174.4679 214.9299 221.8998 285.3520 351.6276 397.3300 427.7223 483.0337 561.0268 623.0268 682.4989 716.5031 745.6769 808.6759 860.3323 909.7935 933.7883 971.5249 979.7771 1006.9814 1035.1881 1068.5509 1090.4856 1128.5640 1248.5805 1264.8762 1311.2432 1362.0610 1371.9678 1401.7593 1413.7761 1430.7057 1452.7434 1473.0991 1485.1764 1494.7290 1749.8969 1766.2704 3056.3839 3086.9931 3114.2714 3125.4866 3157.7015 3170.3998 3180.3999 3257.3352 Zero-point correction (Hartree): 0.142355 isoprene4NO33OO.pmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91166029 Electronic state : 2-A Cartesian coordinates (Angs): C -1.594250 1.577310 0.942536 C -0.871412 1.186621 -0.095793 C -1.015229 -0.197177 -0.689013 O -2.367443 -0.690170 -0.564480 O -2.585136 -1.280985 0.573278 H -0.865715 -0.147281 -1.769288 C -0.061096 -1.244189 -0.109646 O 1.262962 -1.007604 -0.598538 N 2.120653 -0.321841 0.259956 O 3.184294 -0.120944 -0.233207 O 1.714856 -0.019644 1.341720 H -1.469570 2.570614 1.352333 H -2.326430 0.933982 1.410385 C 0.115325 2.077327 -0.795097 H 0.248481 3.007624 -0.248773 H 1.092739 1.608453 -0.916710 H -0.240421 2.312121 -1.800884 H -0.076979 -1.247012 0.973400 H -0.322973 -2.230193 -0.488269 Rotational constants (GHz): 1.7824400 0.7903700 0.6680000 Vibrational harmonic frequencies (cm-1): 46.0689 61.5623 80.3241 94.6567 120.4263 150.9378 190.0718 254.1685 292.3253 338.2766 352.2129 406.1731 467.2752 560.6254 614.1224 688.2409 710.8095 733.2525 812.9471 824.7642 914.9502 955.8232 970.3155 976.4175 1039.5986 1053.8192 1077.6858 1094.4119 1135.7235 1246.6305 1263.9271 1296.6503 1354.0645 1376.6912 1399.6597 1418.1760 1429.3468 1454.4408 1481.6518 1491.4344 1495.9511 1749.0954 1771.8520 3060.4841 3093.9315 3116.4651 3120.2837 3160.7413 3174.5684 3207.1310 3260.2886 Zero-point correction (Hartree): 0.142252 isoprene4NO33OO.pptpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91165373 Electronic state : 2-A Cartesian coordinates (Angs): C -0.917253 1.253970 1.406016 C -0.755706 1.020276 0.112537 C -1.078122 -0.335840 -0.472928 O -2.188357 -0.972039 0.198440 O -3.322328 -0.434761 -0.135023 H -1.356020 -0.238147 -1.522912 C 0.053856 -1.346356 -0.300483 O 1.262868 -0.795232 -0.820843 N 2.164863 -0.287550 0.122070 O 3.007849 0.381120 -0.383249 O 2.015635 -0.588538 1.266517 H -0.679577 2.220572 1.828988 H -1.303298 0.498055 2.077269 C -0.249857 2.036840 -0.867294 H 0.018243 2.962004 -0.362637 H 0.624276 1.669485 -1.408205 H -1.020124 2.254235 -1.610495 H 0.169738 -1.602589 0.749349 H -0.130128 -2.248508 -0.879680 Rotational constants (GHz): 1.9159800 0.7390400 0.6630700 Vibrational harmonic frequencies (cm-1): 20.0413 49.4099 59.2732 77.3514 88.4998 173.9338 195.8920 230.2124 280.9795 334.0460 388.7081 412.2589 477.4705 537.8754 609.3308 657.9722 685.8404 738.6182 800.5350 809.3958 908.9817 956.2102 976.5934 1003.0155 1043.0007 1050.0018 1085.7542 1099.2315 1154.2889 1264.8455 1281.5000 1289.4372 1330.0304 1374.5091 1395.1530 1413.0388 1428.5417 1452.8302 1481.8337 1495.7426 1497.8928 1752.4372 1777.5703 3054.6318 3101.3221 3110.4125 3114.8867 3155.4679 3170.8324 3176.2677 3256.0476 Zero-point correction (Hartree): 0.141884 isoprene4NO33OO.ppttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91318999 Electronic state : 2-A Cartesian coordinates (Angs): C -1.981336 0.993643 1.427190 C -1.405857 0.971187 0.234320 C -1.001882 -0.340010 -0.399875 O -1.880876 -1.421687 -0.016390 O -3.037216 -1.324278 -0.597926 H -1.038120 -0.268541 -1.487760 C 0.360771 -0.844098 0.059359 O 1.289393 0.164560 -0.343464 N 2.600937 -0.102777 0.020941 O 3.359421 0.747186 -0.318120 O 2.807263 -1.122649 0.612095 H -2.266975 1.930567 1.885590 H -2.205283 0.084944 1.970258 C -1.113918 2.195889 -0.578661 H -1.388994 3.095531 -0.033318 H -0.057098 2.254250 -0.840720 H -1.679872 2.167737 -1.512338 H 0.372003 -0.957088 1.142665 H 0.607236 -1.792684 -0.414529 Rotational constants (GHz): 1.8827700 0.6252000 0.5287700 Vibrational harmonic frequencies (cm-1): 40.4405 56.3797 68.6227 96.5212 115.2627 151.7490 192.3353 234.3574 276.0677 299.9321 313.2463 409.7076 478.9636 551.8381 609.0948 657.2282 732.2073 768.6037 815.2924 823.6892 944.7378 962.3341 973.4135 1003.1840 1050.7311 1055.6106 1087.8494 1121.5781 1157.4374 1252.4789 1273.5661 1283.4670 1322.5457 1377.3373 1393.5493 1415.5062 1436.4129 1452.7662 1485.1731 1499.8962 1519.7358 1751.5406 1770.9842 3059.4120 3093.8197 3100.1174 3120.7434 3157.4023 3158.2681 3171.6072 3256.5884 Zero-point correction (Hartree): 0.142161 isoprene4NO33OO.ptttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460125 Electronic state : 2-A Cartesian coordinates (Angs): C -2.087756 1.206213 1.342133 C -1.512401 1.100668 0.152798 C -1.102676 -0.246852 -0.382890 O -2.077638 -1.231791 0.045781 O -1.930659 -2.352366 -0.592272 H -1.099602 -0.256534 -1.473279 C 0.241480 -0.729909 0.149001 O 1.194355 0.221214 -0.334128 N 2.497496 -0.036826 0.063318 O 3.275771 0.763158 -0.346360 O 2.679350 -1.000594 0.748923 H -2.382947 2.172391 1.728568 H -2.296686 0.339952 1.955556 C -1.221151 2.266624 -0.743119 H -1.503757 3.201179 -0.264450 H -0.161208 2.308934 -0.996733 H -1.775015 2.173290 -1.679623 H 0.232789 -0.736571 1.238231 H 0.469551 -1.722297 -0.234595 Rotational constants (GHz): 1.5263600 0.7019900 0.5468700 Vibrational harmonic frequencies (cm-1): 44.3896 54.7499 70.5127 102.1874 133.4979 165.7383 192.1508 204.6814 266.2788 308.7814 337.8955 393.1313 510.0273 537.0678 574.8693 658.3607 733.1867 758.4166 818.5913 849.4332 943.7582 965.8999 975.2605 1004.2049 1050.8379 1078.4766 1090.3410 1114.7020 1129.5434 1249.5452 1267.5412 1286.7069 1326.3819 1373.3911 1404.5289 1417.1621 1431.8776 1455.6095 1484.2410 1500.4638 1520.5245 1749.4315 1769.6776 3059.3038 3094.9505 3107.2241 3118.8073 3158.0700 3163.5111 3171.4131 3256.5071 Zero-point correction (Hartree): 0.142235 isoprene4NO33OO.tmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90743430 Electronic state : 2-A Cartesian coordinates (Angs): C -2.478027 -1.187087 0.692442 C -1.722146 -0.388528 -0.049722 C -0.973274 0.714168 0.680174 O -0.656222 1.845214 -0.152827 O 0.183860 1.540946 -1.101267 H -1.667157 1.146320 1.402076 C 0.257476 0.305629 1.514252 O 1.520404 0.379573 0.861127 N 1.774121 -0.630163 -0.053090 O 2.785031 -0.471612 -0.653900 O 0.978541 -1.524211 -0.116960 H -3.024385 -2.008635 0.250621 H -2.570427 -1.056847 1.764529 C -1.632349 -0.525957 -1.539886 H -2.308011 -1.311825 -1.870010 H -1.913525 0.404485 -2.033877 H -0.621916 -0.769690 -1.861562 H 0.391944 1.025699 2.318048 H 0.091641 -0.686985 1.928866 Rotational constants (GHz): 1.6204900 0.9350200 0.8568800 Vibrational harmonic frequencies (cm-1): 33.0630 67.2437 79.5488 137.3050 199.5157 209.9237 243.9299 256.4925 277.8292 345.8859 378.8992 409.7012 481.6626 566.4402 621.1905 687.5218 723.5013 737.5308 817.3065 857.7947 918.8547 932.6737 952.1226 969.9038 1005.0572 1055.4200 1061.9246 1092.3011 1139.5727 1234.5254 1306.6498 1329.1013 1336.6342 1384.9279 1394.4297 1415.3051 1431.1477 1455.2460 1483.0862 1484.0990 1496.2450 1736.2617 1773.9877 3074.9309 3097.4428 3109.3707 3139.7688 3159.1290 3161.5757 3164.8837 3247.2475 Zero-point correction (Hartree): 0.142787 isoprene4NO33OO.tpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91422646 Electronic state : 2-A Cartesian coordinates (Angs): C 0.572465 1.992471 1.072202 C 0.814125 1.046551 0.176445 C 1.083068 -0.359053 0.663566 O 1.920547 -1.089642 -0.267294 O 3.097742 -0.553750 -0.367212 H 1.619580 -0.339402 1.613233 C -0.166824 -1.203964 0.836353 O -1.032945 -1.096888 -0.296185 N -2.104924 -0.211456 -0.162005 O -2.635371 0.011794 -1.201800 O -2.378428 0.185783 0.931092 H 0.311658 2.997129 0.768448 H 0.616400 1.793398 2.136014 C 0.798201 1.279266 -1.305604 H 0.454905 2.287894 -1.522759 H 1.800530 1.155800 -1.717482 H 0.152190 0.564936 -1.816928 H 0.095747 -2.259323 0.889007 H -0.695113 -0.910244 1.737922 Rotational constants (GHz): 1.8089400 0.7841900 0.7185900 Vibrational harmonic frequencies (cm-1): 25.0991 57.1622 70.2648 86.5720 122.2364 186.1970 193.6234 227.6442 275.9736 328.8467 402.0952 434.7528 492.8222 572.2112 616.0536 662.8435 684.4803 742.8915 809.7629 842.9013 906.5739 917.2265 959.0716 965.4104 1004.9078 1050.3799 1080.5408 1106.4325 1135.6653 1284.1543 1289.0438 1306.7252 1342.5354 1349.8582 1373.4489 1416.8281 1427.9432 1455.8189 1477.9454 1483.1557 1500.2996 1746.3004 1773.5629 3068.9828 3096.3213 3115.7485 3128.3230 3160.3682 3163.1261 3182.4395 3249.0943 Zero-point correction (Hartree): 0.142050 isoprene4NO33OO.tpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91031870 Electronic state : 2-A Cartesian coordinates (Angs): C -0.005653 1.874280 1.167671 C 0.699577 1.110579 0.344793 C 0.949983 -0.341493 0.708778 O 1.630190 -1.039973 -0.367092 O 2.910051 -0.834450 -0.334403 H 1.643103 -0.390197 1.547951 C -0.287918 -1.197975 1.034999 O -1.558294 -0.579348 0.845995 N -1.858069 -0.273080 -0.470202 O -2.887425 0.306186 -0.593982 O -1.071868 -0.623568 -1.304515 H -0.175859 2.918312 0.943259 H -0.437449 1.492276 2.083715 C 1.304394 1.618812 -0.929680 H 1.034662 2.661830 -1.075118 H 2.391413 1.533542 -0.906745 H 0.955232 1.036645 -1.782474 H -0.231358 -2.120136 0.459076 H -0.316800 -1.436704 2.094366 Rotational constants (GHz): 1.7235400 0.8693400 0.7851200 Vibrational harmonic frequencies (cm-1): 34.6082 64.4539 78.0881 115.9570 127.9776 219.3479 244.5665 276.9084 293.2044 323.2949 388.7092 426.7132 445.2848 544.5082 617.9483 661.4015 715.1929 727.0374 814.6134 829.2355 917.3526 940.9511 960.5819 978.1660 1001.4762 1046.6508 1082.3715 1119.4796 1140.0256 1284.7078 1293.7969 1313.3849 1336.8892 1355.8732 1384.3505 1413.0048 1429.4970 1457.3849 1480.9516 1485.5993 1499.9126 1740.2305 1770.2542 3070.3728 3102.3018 3110.7566 3131.1015 3163.2819 3169.1469 3171.0401 3252.8950 Zero-point correction (Hartree): 0.142506 isoprene4NO33OO.tpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91528495 Electronic state : 2-A Cartesian coordinates (Angs): C 1.917518 1.802760 1.083373 C 1.550971 0.911584 0.173477 C 1.041813 -0.430519 0.648327 O 1.310735 -1.478554 -0.313677 O 2.586191 -1.661624 -0.466127 H 1.546101 -0.717950 1.571955 C -0.448436 -0.483970 0.913065 O -1.106609 0.001082 -0.262041 N -2.485838 0.044832 -0.153667 O -3.019051 0.445600 -1.137316 O -2.966398 -0.313198 0.884064 H 2.235651 2.795897 0.797021 H 1.911522 1.571671 2.141760 C 1.589628 1.163032 -1.303326 H 1.869960 2.195015 -1.499992 H 2.320364 0.507462 -1.778495 H 0.623615 0.960281 -1.764345 H -0.767110 -1.505082 1.118020 H -0.687150 0.155104 1.761023 Rotational constants (GHz): 1.7862100 0.6500100 0.6015000 Vibrational harmonic frequencies (cm-1): 46.5433 56.2054 78.0731 95.1008 126.8438 155.4705 186.0722 231.5138 278.9567 302.6715 320.0794 437.1648 494.3852 570.9219 618.3098 643.0594 734.0866 777.1318 820.0470 839.1486 915.2935 957.5531 962.8815 969.6922 1016.8108 1061.6290 1083.0098 1117.0343 1138.1127 1279.4587 1284.5906 1308.7411 1341.9619 1352.2368 1372.4747 1416.8820 1432.9253 1456.9178 1484.1555 1499.5700 1503.5426 1748.7923 1767.1083 3072.4304 3094.1737 3103.7770 3134.7497 3156.3620 3162.1406 3162.9026 3248.6619 Zero-point correction (Hartree): 0.142199 isoprene4NO33OO.tpttm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460980 Electronic state : 2-A Cartesian coordinates (Angs): C -1.333656 2.068898 -0.651689 C -1.461756 0.969376 0.075801 C -0.924879 -0.329726 -0.458133 O -1.795762 -1.441592 -0.126038 O -2.982234 -1.284762 -0.626212 H -0.837908 -0.298966 -1.544146 C 0.407626 -0.741294 0.154962 O 1.362237 0.144687 -0.433321 N 2.656693 -0.042695 0.022802 O 3.438707 0.700317 -0.476044 O 2.831900 -0.902520 0.838304 H -1.653136 3.030591 -0.273084 H -0.897346 2.044205 -1.641742 C -2.081159 0.937242 1.441053 H -2.300764 1.945572 1.782842 H -3.009210 0.364656 1.424854 H -1.424376 0.460038 2.170900 H 0.406825 -0.630344 1.237692 H 0.643217 -1.772905 -0.102395 Rotational constants (GHz): 1.9692900 0.5972600 0.5291800 Vibrational harmonic frequencies (cm-1): 38.9573 53.4582 62.6197 88.8202 135.4616 142.8392 179.6227 225.4853 270.4980 291.5504 316.2851 431.3806 476.9799 551.9370 617.7250 659.5613 735.1745 757.7173 808.5498 820.7561 947.0431 959.8720 974.6726 989.6629 1039.9385 1064.9370 1083.4137 1114.3965 1155.4002 1252.1014 1282.6367 1304.7767 1324.3796 1358.7130 1378.8681 1417.4041 1435.9848 1459.9209 1484.6600 1497.6413 1521.9753 1754.2418 1768.9512 3062.5857 3098.2156 3110.5450 3118.5435 3157.5675 3160.3098 3167.4487 3252.9158 Zero-point correction (Hartree): 0.142078 isoprene4NO33OO.ttmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91093804 Electronic state : 2-A Cartesian coordinates (Angs): C -0.141391 2.058833 1.026070 C 0.663027 1.348870 0.246916 C 1.057366 -0.056145 0.641782 O 1.732256 -0.669303 -0.489559 O 2.290606 -1.786726 -0.149690 H 1.821087 -0.021838 1.420449 C -0.064418 -0.984461 1.139111 O -1.405407 -0.550706 0.908919 N -1.761831 -0.436438 -0.421505 O -2.865298 -0.024069 -0.577583 O -0.943629 -0.758593 -1.236125 H -0.386831 3.081530 0.774409 H -0.579943 1.657042 1.929496 C 1.267242 1.897038 -1.013103 H 0.962514 2.931761 -1.148759 H 2.356474 1.849312 -0.980243 H 0.950182 1.314951 -1.878231 H 0.094533 -1.975239 0.717665 H -0.044378 -1.052076 2.223406 Rotational constants (GHz): 1.4578800 0.9805300 0.7951000 Vibrational harmonic frequencies (cm-1): 40.6287 60.7007 78.9421 105.1728 141.8703 217.6841 238.4011 249.0757 298.2419 329.8056 392.7061 431.6691 465.9717 541.8813 591.9146 664.9981 720.1079 737.2542 817.0481 838.2479 915.7084 943.0891 965.4735 973.9581 1009.0479 1052.0305 1082.7685 1092.0900 1137.8353 1271.9726 1299.7067 1321.2043 1348.8355 1358.1084 1383.8155 1414.5256 1430.8302 1458.4032 1481.2451 1485.0362 1500.5215 1744.5174 1767.9777 3068.0504 3082.0247 3115.4405 3127.6202 3161.6131 3171.6503 3172.9234 3256.0283 Zero-point correction (Hartree): 0.142514 isoprene4NO33OO.ttmtm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91556068 Electronic state : 2-A Cartesian coordinates (Angs): C -2.228764 -1.631799 1.145143 C -1.736800 -0.893494 0.159905 C -1.172249 0.465737 0.493559 O -1.417940 1.343580 -0.637214 O -1.166741 2.580341 -0.341426 H -1.694383 0.903052 1.344719 C 0.305478 0.474647 0.834221 O 0.991127 -0.175179 -0.241544 N 2.361536 -0.256191 -0.065776 O 2.917870 -0.786577 -0.972763 O 2.813137 0.198391 0.946429 H -2.597809 -2.631795 0.962362 H -2.275516 -1.265716 2.163503 C -1.691104 -1.342936 -1.270525 H -2.052789 -2.365139 -1.352511 H -2.315628 -0.699979 -1.890959 H -0.678912 -1.288565 -1.669152 H 0.660657 1.498006 0.939697 H 0.464639 -0.073892 1.761103 Rotational constants (GHz): 1.4886800 0.7333300 0.6175000 Vibrational harmonic frequencies (cm-1): 42.1073 53.7224 65.3189 103.6228 132.5527 166.7219 181.7417 204.1457 271.3546 314.9899 380.6800 394.5685 523.0303 544.1096 590.2993 647.5688 735.6445 802.7009 819.9367 842.3352 918.3833 957.9556 965.6100 967.4392 1017.2933 1065.7276 1089.5010 1098.4413 1125.4722 1278.8574 1289.1893 1304.4177 1343.4429 1356.3477 1368.6225 1418.2631 1429.2237 1458.1393 1482.9567 1501.7258 1507.2668 1748.5856 1766.5746 3074.2870 3098.5949 3108.8010 3136.6834 3161.8222 3162.7641 3163.2958 3249.2265 Zero-point correction (Hartree): 0.142231 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.isoprene4NO33OO.1-5HshiftCH3.ptmp 2.028e+42 0.00 0.00 4.055e+42 29 TS.isoprene4NO33OO.1-5HshiftCH3.ptpp 2.485e+42 0.46 0.46 2.293e+42 16.4 TS.isoprene4NO33OO.1-5HshiftCH3.pppm 3.819e+42 0.82 0.82 1.906e+42 13.6 TS.isoprene4NO33OO.1-5HshiftCH3.pttt 6.296e+42 1.26 1.26 1.499e+42 10.7 TS.isoprene4NO33OO.1-5HshiftCH3.pptt 4.517e+42 1.14 1.14 1.326e+42 9.47 TS.isoprene4NO33OO.1-5HshiftCH3.mmtm 3.292e+42 1.29 1.29 7.422e+41 5.3 TS.isoprene4NO33OO.1-5HshiftCH3.mmmt 2.629e+42 1.23 1.23 6.608e+41 4.72 TS.isoprene4NO33OO.1-5HshiftCH3.mttt 3.279e+42 1.66 1.66 3.974e+41 2.84 TS.isoprene4NO33OO.1-5HshiftCH3.mtpm 2.923e+42 1.66 1.66 3.514e+41 2.51 TS.isoprene4NO33OO.1-5HshiftCH3.ppmm 4.264e+42 2.04 2.04 2.744e+41 1.96 TS.isoprene4NO33OO.1-5HshiftCH3.mmpt 3.141e+42 2.17 2.17 1.614e+41 1.15 TS.isoprene4NO33OO.1-5HshiftCH3.pmpp 1.776e+42 2.05 2.05 1.117e+41 0.798 TS.isoprene4NO33OO.1-5HshiftCH3.pmtt 4.336e+42 2.68 2.68 9.452e+40 0.675 TS.isoprene4NO33OO.1-5HshiftCH3.mppp 3.350e+42 2.55 2.55 8.972e+40 0.641 TS.isoprene4NO33OO.1-5HshiftCH3.mpmm 2.580e+42 2.96 2.96 3.487e+40 0.249 Total 1.400e+43 100 TS.isoprene4NO33OO.1-5HshiftCH3.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87198006 Electronic state : 2-A Cartesian coordinates (Angs): H 2.556291 1.284939 0.408578 O 1.684469 2.033242 -0.007880 O 0.935837 1.184248 -0.784669 C 0.575707 0.044074 0.002708 C 1.882463 -0.695562 0.208512 C 2.845459 0.096379 0.959217 C 2.173419 -1.851973 -0.398308 H 1.456255 -2.391289 -1.001385 H 3.148719 -2.304311 -0.280516 H 2.553255 0.372155 1.969590 H 3.892274 -0.160083 0.844092 C -0.471313 -0.703922 -0.788065 H 0.171862 0.392942 0.956247 O -1.701994 0.022132 -0.865263 N -2.498719 -0.067402 0.265586 O -3.505925 0.554717 0.174892 O -2.100871 -0.741886 1.175403 H -0.169243 -0.784785 -1.830490 H -0.644914 -1.691357 -0.369469 Rotational constants (GHz): 2.0353500 0.6482100 0.5770900 Vibrational harmonic frequencies (cm-1): i1989.2932 50.0250 69.4735 86.4929 114.2364 197.6530 251.5174 298.6988 318.2395 413.2900 439.5433 473.7200 484.6249 555.5314 610.0354 655.0664 669.0879 705.1467 714.2337 819.7992 870.9865 928.6799 932.7332 954.1796 999.6830 1031.1584 1048.6662 1080.3300 1103.8756 1112.8177 1167.0510 1235.9805 1266.4926 1313.9145 1342.5682 1349.4298 1393.8042 1441.2378 1449.1416 1477.5342 1486.8100 1577.4413 1671.4675 1767.5431 3081.2194 3114.4449 3115.8688 3174.6973 3176.3121 3210.9035 3259.9571 Zero-point correction (Hartree): 0.136834 TS.isoprene4NO33OO.1-5HshiftCH3.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87029587 Electronic state : 2-A Cartesian coordinates (Angs): H -2.324383 1.542831 0.159024 O -1.212654 2.050489 0.157264 O -0.413919 0.970680 0.447129 C -0.713105 -0.075088 -0.481263 C -2.107362 -0.533416 -0.107429 C -3.092456 0.528182 -0.262951 C -2.359738 -1.714146 0.467975 H -1.594072 -2.461407 0.623930 H -3.362921 -1.970910 0.780232 H -3.228258 0.909990 -1.272016 H -4.005384 0.442682 0.315137 C 0.377461 -1.110144 -0.338032 H -0.696025 0.349355 -1.489525 O 1.606383 -0.591943 -0.848709 N 2.468148 -0.027161 0.097877 O 3.377788 0.543858 -0.409294 O 2.223065 -0.197863 1.253341 H 0.500517 -1.423920 0.694889 H 0.159380 -1.972594 -0.964453 Rotational constants (GHz): 2.2283400 0.6652000 0.5793600 Vibrational harmonic frequencies (cm-1): i1981.6651 51.2984 62.4080 78.4138 109.7949 186.2420 243.9770 300.9728 319.7384 406.4588 441.5788 473.7119 484.1735 553.1517 609.0747 655.2829 667.1677 686.6612 714.3934 812.0915 868.2580 906.3577 938.2436 956.8690 1000.2142 1032.8644 1048.4406 1088.4203 1100.3620 1119.6925 1160.7713 1236.9263 1264.4035 1315.6155 1341.0608 1352.7989 1392.0809 1441.7444 1447.1594 1477.5443 1486.6817 1575.1164 1674.9239 1780.8135 3066.1451 3114.2808 3116.7710 3173.7714 3177.4465 3210.1292 3259.2147 Zero-point correction (Hartree): 0.136648 TS.isoprene4NO33OO.1-5HshiftCH3.mmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87172750 Electronic state : 2-A Cartesian coordinates (Angs): H -2.947291 -1.086712 -0.095527 O -2.080639 -1.909262 -0.348307 O -1.034110 -1.105906 -0.726949 C -0.809949 -0.135301 0.299846 C -2.021766 0.772830 0.229463 C -3.255520 0.060833 0.527849 C -1.972163 2.023803 -0.242181 H -1.044709 2.507915 -0.515911 H -2.876231 2.608561 -0.344412 H -3.329160 -0.374311 1.521650 H -4.176544 0.491801 0.152648 C 0.504449 0.531757 -0.013389 H -0.759592 -0.654169 1.261218 O 1.511490 -0.438084 0.297081 N 2.800085 -0.000815 0.053930 O 2.932286 1.113194 -0.371127 O 3.627830 -0.813866 0.311201 H 0.562922 0.803579 -1.066160 H 0.644850 1.416915 0.604262 Rotational constants (GHz): 2.3383000 0.5685800 0.4809700 Vibrational harmonic frequencies (cm-1): i1989.9337 54.6990 60.8505 95.8755 120.4478 173.8198 251.4909 273.0443 296.1071 329.4760 438.6681 474.3297 485.2678 563.7888 610.6856 648.0057 683.7713 713.6645 749.6627 820.7812 883.4708 916.1500 959.2916 967.1616 1001.2288 1032.5114 1049.4533 1099.1395 1105.4370 1124.4331 1160.0730 1236.8146 1262.2157 1292.3541 1335.5844 1345.4259 1393.0317 1442.2020 1454.4522 1479.0580 1511.7264 1578.9415 1672.1540 1764.4468 3070.9713 3099.7159 3114.4385 3158.9230 3172.7151 3211.1247 3258.1238 Zero-point correction (Hartree): 0.136684 TS.isoprene4NO33OO.1-5HshiftCH3.mpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86911169 Electronic state : 2-A Cartesian coordinates (Angs): H -2.417631 -1.082649 -0.739380 O -1.611576 -1.948944 -0.426456 O -0.488615 -1.205497 -0.150321 C -0.827958 -0.183341 0.787685 C -1.753302 0.757671 0.040696 C -2.967459 0.090028 -0.412694 C -1.425683 2.010123 -0.293314 H -0.490877 2.465776 -0.001150 H -2.110803 2.617084 -0.870006 H -3.613029 -0.310384 0.365806 H -3.493508 0.539369 -1.247122 C 0.476446 0.384988 1.306236 H -1.357098 -0.646137 1.628250 O 1.301324 0.892741 0.255522 N 2.253756 0.002593 -0.254405 O 2.439434 -1.019174 0.332587 O 2.783950 0.426730 -1.228922 H 0.279320 1.243927 1.944871 H 1.018927 -0.368803 1.868637 Rotational constants (GHz): 1.9033300 0.7728200 0.6568300 Vibrational harmonic frequencies (cm-1): i1971.4948 54.9474 62.1013 83.8638 106.2942 201.6529 240.1777 289.5509 328.7144 408.9329 436.7682 481.4657 483.6800 588.4543 607.0842 657.3230 678.0482 702.3129 716.7462 810.0839 839.3561 896.8908 952.1815 968.1370 993.1210 1035.6955 1052.6490 1059.2276 1102.3807 1114.8437 1138.4530 1243.3623 1266.4276 1306.1336 1342.3383 1379.0324 1403.8225 1430.2708 1446.4108 1480.4527 1488.4138 1572.7408 1678.5254 1781.4988 3043.2103 3110.3428 3118.9034 3177.4847 3178.8931 3207.8736 3267.7681 Zero-point correction (Hartree): 0.136724 TS.isoprene4NO33OO.1-5HshiftCH3.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86964990 Electronic state : 2-A Cartesian coordinates (Angs): H -3.019093 -0.442584 -0.567576 O -2.531063 -1.560657 -0.522697 O -1.185898 -1.277784 -0.466373 C -0.958585 -0.376144 0.617049 C -1.612371 0.930561 0.212969 C -3.045421 0.776967 -0.017687 C -0.939466 2.060035 -0.024032 H 0.129629 2.137239 0.106987 H -1.463274 2.950294 -0.345377 H -3.639117 0.486433 0.846315 H -3.519460 1.506512 -0.664150 C 0.524567 -0.381388 0.900697 H -1.456519 -0.778889 1.506492 O 1.208421 0.011053 -0.296161 N 2.586127 -0.009450 -0.178997 O 3.045082 -0.328755 0.882077 O 3.145468 0.308593 -1.178654 H 0.757271 0.311312 1.708765 H 0.839254 -1.383961 1.182011 Rotational constants (GHz): 2.2345200 0.6139000 0.5524300 Vibrational harmonic frequencies (cm-1): i1968.0404 50.2964 62.1450 78.3438 132.7123 181.8905 256.0756 270.7664 307.8758 330.6480 421.2805 476.3022 482.3642 592.2419 604.1372 640.4557 679.1792 712.3597 786.9014 819.4308 837.3705 925.7800 965.8179 969.2509 990.0640 1036.9363 1054.8116 1069.5383 1101.4466 1126.0784 1144.4778 1244.5585 1267.2523 1288.5277 1333.2893 1369.5282 1414.1225 1434.2911 1445.0908 1478.2963 1507.2789 1572.1514 1681.2315 1764.0079 3040.2368 3099.3914 3109.8907 3155.8809 3178.4129 3207.7178 3269.7186 Zero-point correction (Hartree): 0.136617 TS.isoprene4NO33OO.1-5HshiftCH3.mtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87132822 Electronic state : 2-A Cartesian coordinates (Angs): H 2.912532 -0.305406 -0.644685 O 2.645792 -1.435454 -0.240958 O 1.670052 -1.173363 0.691143 C 0.651362 -0.374620 0.081647 C 1.310144 0.967746 -0.158562 C 2.435255 0.862525 -1.077874 C 1.006259 2.075844 0.526256 H 0.182079 2.121550 1.223585 H 1.562577 2.989059 0.363250 H 2.199573 0.518266 -2.082284 H 3.181965 1.647100 -1.033965 C -0.489681 -0.411628 1.081244 H 0.358550 -0.843948 -0.860858 O -1.587240 0.417871 0.690123 N -2.420343 -0.126939 -0.279026 O -2.160880 -1.224879 -0.681640 O -3.309951 0.599289 -0.582712 H -0.819992 -1.435867 1.230534 H -0.177090 0.010894 2.033692 Rotational constants (GHz): 1.9593200 0.6800200 0.5945900 Vibrational harmonic frequencies (cm-1): i1974.9979 43.1602 66.0104 91.9468 113.2485 204.1244 239.4382 309.5622 341.2231 400.4249 407.7848 471.9600 486.1966 569.1313 605.8142 658.8070 675.0133 704.7633 717.9136 802.2964 818.0704 923.8397 961.6581 988.2675 1014.1553 1038.5237 1057.8408 1069.1390 1090.9145 1108.5790 1167.9922 1245.7090 1269.4087 1301.1592 1320.3281 1372.5824 1408.4586 1433.2409 1445.6910 1478.9882 1498.1690 1577.8359 1674.0332 1769.8983 3081.4170 3112.2851 3119.5203 3175.2867 3177.3230 3208.3408 3264.9695 Zero-point correction (Hartree): 0.136878 TS.isoprene4NO33OO.1-5HshiftCH3.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87120754 Electronic state : 2-A Cartesian coordinates (Angs): H 3.246310 -0.126304 -0.224082 O 2.965201 -1.322557 -0.256403 O 1.740692 -1.338792 0.368453 C 0.884772 -0.392585 -0.276930 C 1.469954 0.959750 0.072306 C 2.822942 1.119164 -0.443213 C 0.877087 1.826189 0.899678 H -0.118598 1.668315 1.289201 H 1.370524 2.748463 1.174629 H 2.927668 1.081919 -1.525132 H 3.452401 1.854138 0.045212 C -0.495322 -0.706064 0.261108 H 0.919401 -0.565784 -1.356454 O -1.384535 0.157428 -0.455697 N -2.719277 -0.015900 -0.126893 O -3.446938 0.697759 -0.739026 O -2.976416 -0.833996 0.709232 H -0.741272 -1.747025 0.063129 H -0.562115 -0.519881 1.331577 Rotational constants (GHz): 2.3536500 0.5748700 0.5048300 Vibrational harmonic frequencies (cm-1): i1973.4797 52.0347 60.6951 90.9279 132.2582 162.9765 251.4434 280.4693 317.5959 338.4178 409.9476 473.5475 485.4517 571.4239 603.4321 649.4956 681.2355 713.1475 757.3588 814.7848 824.0931 947.2056 959.6540 989.3639 1023.4929 1039.7005 1063.3439 1073.8603 1103.6929 1118.7920 1164.8259 1244.9577 1252.4697 1281.1462 1309.8472 1366.8303 1406.6182 1438.6888 1448.7916 1478.7323 1528.8027 1575.4827 1678.0009 1767.2701 3065.5930 3105.2871 3112.8847 3161.9518 3176.2294 3209.2166 3262.7450 Zero-point correction (Hartree): 0.136750 TS.isoprene4NO33OO.1-5HshiftCH3.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87054704 Electronic state : 2-A Cartesian coordinates (Angs): H -0.615456 1.096364 1.187649 O 0.070130 0.189068 1.630319 O -0.717502 -0.916362 1.374979 C -1.049953 -0.943560 -0.011011 C -1.912352 0.279886 -0.260842 C -1.324094 1.554783 0.152126 C -3.176597 0.136746 -0.666227 H -3.590921 -0.836417 -0.895373 H -3.820810 0.995318 -0.800069 H -0.472321 1.911936 -0.418570 H -2.022583 2.324921 0.460191 C 0.151512 -1.134221 -0.925768 H -1.658609 -1.843854 -0.109680 O 0.921849 0.053468 -1.115451 N 2.030457 0.196534 -0.274868 O 2.476610 -0.782863 0.235356 O 2.406092 1.323253 -0.218820 H 0.784867 -1.936934 -0.556488 H -0.205902 -1.381391 -1.924318 Rotational constants (GHz): 2.0291300 0.8123800 0.7932600 Vibrational harmonic frequencies (cm-1): i1933.9784 44.4615 79.7527 100.1060 110.0107 210.5122 221.1738 326.9015 339.7628 395.0336 438.7656 453.9707 492.9695 601.0160 602.6054 647.2885 674.7862 721.9200 736.7739 809.9726 854.7295 921.0290 933.7223 960.8027 985.8646 1006.8931 1038.3052 1071.3492 1081.0341 1106.5128 1138.2175 1235.2080 1289.1811 1302.8570 1340.7286 1362.8848 1380.5996 1430.1644 1441.4214 1475.7943 1479.7864 1559.5483 1683.9585 1783.9612 3099.7491 3109.8580 3124.8013 3165.0209 3168.0490 3214.3033 3253.5978 Zero-point correction (Hartree): 0.136708 TS.isoprene4NO33OO.1-5HshiftCH3.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86939691 Electronic state : 2-A Cartesian coordinates (Angs): H 1.464074 0.479743 1.553468 O 1.102698 1.568156 1.161583 O 1.607575 1.579275 -0.122362 C 1.117083 0.439188 -0.819206 C 1.737028 -0.770386 -0.141211 C 1.552699 -0.836947 1.312320 C 2.529944 -1.590114 -0.833054 H 2.685089 -1.463327 -1.896630 H 3.025105 -2.424197 -0.354416 H 0.558991 -1.086620 1.668422 H 2.365051 -1.285623 1.873312 C -0.395459 0.450576 -0.990076 H 1.542187 0.552486 -1.816738 O -1.012545 -0.153965 0.153296 N -2.388242 -0.242981 0.066178 O -2.883128 -0.764386 1.014613 O -2.909919 0.198586 -0.918195 H -0.743379 1.476600 -1.099369 H -0.664641 -0.123411 -1.875415 Rotational constants (GHz): 1.8309500 0.6887400 0.6594300 Vibrational harmonic frequencies (cm-1): i1930.2385 45.7186 48.6862 100.5867 127.2985 153.6293 208.4969 260.4170 329.5835 356.7610 431.5917 456.9331 492.7044 597.9481 604.5771 628.7990 705.2671 732.7436 785.0294 819.5531 857.3105 933.3770 962.8011 970.8327 987.3986 1023.9122 1040.0008 1074.0896 1077.2029 1119.2287 1137.2747 1220.6845 1278.7281 1297.8695 1326.0163 1360.8249 1382.0027 1434.0125 1443.0087 1476.4763 1501.7247 1569.3213 1690.9566 1762.0269 3093.2209 3112.0923 3131.3887 3153.0312 3165.1377 3220.1631 3253.6324 Zero-point correction (Hartree): 0.136558 TS.isoprene4NO33OO.1-5HshiftCH3.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87037830 Electronic state : 2-A Cartesian coordinates (Angs): H 1.647174 1.650472 0.057524 O 0.548016 1.729271 -0.468591 O 0.477745 0.556357 -1.186378 C 0.775142 -0.549569 -0.327997 C 2.213983 -0.365443 0.101462 C 2.477912 0.893947 0.785612 C 3.157811 -1.223850 -0.297715 H 2.909971 -2.106433 -0.872225 H 4.197329 -1.070774 -0.040601 H 1.973094 1.053048 1.735339 H 3.497941 1.259796 0.758110 C -0.213971 -0.665248 0.817491 H 0.675245 -1.418428 -0.977373 O -1.481029 -1.088559 0.308439 N -2.423010 -0.079218 0.089336 O -2.195246 1.006698 0.527449 O -3.372189 -0.474022 -0.507767 H 0.095142 -1.459399 1.494938 H -0.318457 0.269264 1.360613 Rotational constants (GHz): 2.4233400 0.6715900 0.6056300 Vibrational harmonic frequencies (cm-1): i1983.6518 40.2861 55.0245 85.2461 104.0925 168.2860 231.1442 292.6294 335.6942 402.7006 444.1069 469.9091 487.4489 584.1399 603.0134 651.7323 673.4651 701.3774 733.2474 811.0504 866.3399 910.3079 945.2758 962.6499 998.5114 1009.8507 1042.0928 1066.0129 1085.0347 1105.3761 1141.9423 1241.2843 1282.4447 1310.1532 1312.0034 1360.4839 1386.1568 1425.4853 1447.1362 1478.4168 1482.0263 1568.1248 1677.4594 1778.0645 3112.8789 3115.9611 3120.9201 3167.8699 3182.8620 3208.9356 3257.7763 Zero-point correction (Hartree): 0.136518 TS.isoprene4NO33OO.1-5HshiftCH3.pppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87257343 Electronic state : 2-A Cartesian coordinates (Angs): H -2.485988 -1.208529 0.193110 O -1.616739 -1.917742 -0.288499 O -0.933046 -1.034629 -1.092217 C -0.558593 0.117989 -0.330206 C -1.859846 0.788616 0.054683 C -2.762325 -0.056797 0.825114 C -2.183006 1.984371 -0.448315 H -1.494469 2.535897 -1.074416 H -3.134737 2.446389 -0.222666 H -2.418744 -0.378263 1.805515 H -3.816845 0.191244 0.785501 C 0.317312 -0.240167 0.856998 H -0.006646 0.735693 -1.035562 O 1.589140 -0.755524 0.447300 N 2.497153 0.204275 0.034856 O 2.149634 1.353675 0.070521 O 3.538000 -0.254114 -0.307591 H 0.450417 0.621264 1.507143 H -0.110204 -1.071019 1.411628 Rotational constants (GHz): 2.0709000 0.6762800 0.5749700 Vibrational harmonic frequencies (cm-1): i1984.6603 32.4076 73.3899 84.1079 125.4262 183.5447 208.7947 305.6137 339.4694 406.1457 446.8325 470.1423 488.4341 584.8550 602.7499 656.3429 678.2736 705.4125 741.0145 820.5836 868.9747 932.4115 942.1735 965.0936 997.8189 1009.6064 1039.1743 1066.7745 1079.9916 1104.8883 1148.0501 1243.2631 1286.3820 1312.1473 1314.8307 1354.3742 1389.5910 1423.6903 1446.5851 1480.3474 1483.3803 1569.6574 1675.0773 1763.0944 3113.7666 3119.3749 3140.8026 3168.1601 3180.3988 3207.4211 3258.7717 Zero-point correction (Hartree): 0.136780 TS.isoprene4NO33OO.1-5HshiftCH3.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87193529 Electronic state : 2-A Cartesian coordinates (Angs): H 2.096461 1.333213 0.771009 O 1.222048 1.936786 0.169014 O 1.072046 1.176115 -0.967138 C 0.861955 -0.191589 -0.602391 C 2.155765 -0.632815 0.048253 C 2.525369 0.143540 1.223705 C 2.948963 -1.525018 -0.553738 H 2.652236 -2.013769 -1.472124 H 3.904361 -1.799884 -0.127515 H 1.853785 0.094937 2.077361 H 3.576828 0.160489 1.486587 C -0.354906 -0.377682 0.280317 H 0.713211 -0.699796 -1.553998 O -1.480164 -0.102957 -0.562605 N -2.698971 -0.179089 0.084328 O -3.622464 0.062986 -0.624368 O -2.688339 -0.476367 1.246171 H -0.403843 -1.404127 0.642341 H -0.348138 0.311434 1.120578 Rotational constants (GHz): 2.2449700 0.5702000 0.5442500 Vibrational harmonic frequencies (cm-1): i1983.9585 45.9252 52.4401 105.8250 113.7372 144.7723 232.9681 275.4178 303.3764 349.7178 455.3172 463.1314 488.3822 590.7710 605.2415 648.2986 695.6331 728.6351 748.7609 821.5539 880.2999 934.4315 963.6749 965.5496 998.2692 1013.2568 1041.2075 1067.5710 1099.1271 1111.0202 1141.4768 1236.4217 1283.5546 1290.2189 1310.7097 1356.5602 1384.0842 1433.4016 1449.2721 1482.5723 1508.6021 1570.0997 1674.7308 1763.3331 3102.3522 3115.3010 3127.0980 3167.3186 3171.0620 3209.0467 3257.6862 Zero-point correction (Hartree): 0.136643 TS.isoprene4NO33OO.1-5HshiftCH3.ptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00523434 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88992422 T1 diagnostic: 0.027453 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85592330 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86195470 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87641453 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87719326 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.62974497 E(UHF/Aug-CC-pVTZ) (Hartree): -622.60600003 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87401948 Electronic state : 2-A Cartesian coordinates (Angs): H -2.416953 0.189768 0.938745 O -2.668155 -0.890000 0.416036 O -2.101257 -0.749795 -0.832884 C -0.745396 -0.307444 -0.709586 C -0.806116 1.067282 -0.081057 C -1.481828 1.102819 1.210306 C -0.397726 2.142222 -0.760963 H 0.056683 2.047316 -1.738472 H -0.480736 3.135260 -0.340163 H -1.002580 0.553294 2.017197 H -1.916279 2.049824 1.509588 C 0.075555 -1.331898 0.078118 H -0.401483 -0.238225 -1.737563 O 1.135503 -0.735855 0.837203 N 2.145734 -0.182434 0.072007 O 2.064087 -0.301304 -1.119859 O 2.987888 0.350151 0.719001 H -0.544938 -1.782622 0.847640 H 0.474692 -2.101042 -0.577912 Rotational constants (GHz): 1.9085000 0.7978200 0.7209400 Vibrational harmonic frequencies (cm-1): i1967.1139 46.4974 67.4950 96.1773 139.6382 183.4220 219.5519 330.0501 342.5673 394.7947 404.1260 473.6957 499.7834 588.2956 601.2074 658.0735 681.2709 720.4748 755.0829 809.4979 820.8924 934.4338 965.5818 971.0499 993.1105 1011.5860 1050.0111 1062.9269 1073.1894 1093.5188 1151.4894 1242.0522 1283.7141 1312.8592 1329.0628 1347.1715 1386.2667 1420.5848 1443.5305 1479.0303 1494.1896 1566.4642 1681.1662 1763.9668 3114.6610 3121.6858 3153.6201 3167.7186 3184.2115 3209.0511 3258.6346 Zero-point correction (Hartree): 0.136916 TS.isoprene4NO33OO.1-5HshiftCH3.ptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87313470 Electronic state : 2-A Cartesian coordinates (Angs): H -2.249786 0.191445 1.103860 O -2.510105 -0.933818 0.714177 O -2.207218 -0.842306 -0.630968 C -0.871967 -0.365754 -0.770598 C -0.867803 1.052346 -0.241519 C -1.351330 1.184433 1.131288 C -0.579993 2.075424 -1.049396 H -0.275072 1.913139 -2.074957 H -0.616463 3.096659 -0.694789 H -0.717557 0.761255 1.905809 H -1.810292 2.130388 1.395583 C 0.113468 -1.324081 -0.109306 H -0.692735 -0.366698 -1.845469 O 1.438920 -1.013654 -0.556914 N 2.150385 -0.116578 0.229052 O 1.677520 0.211094 1.279521 O 3.183312 0.204268 -0.262752 H 0.059711 -1.315728 0.973489 H -0.064170 -2.333303 -0.474212 Rotational constants (GHz): 1.8461700 0.7920900 0.7106200 Vibrational harmonic frequencies (cm-1): i1939.4000 46.2734 63.9801 99.6735 120.2043 178.3385 211.5378 315.2863 360.4152 403.1485 413.9180 462.6685 486.6585 573.8883 603.0318 656.0873 687.7860 692.6260 740.4996 812.9055 840.6066 923.2453 966.2840 973.6646 983.1411 1019.7866 1065.4286 1068.9841 1093.5028 1100.3624 1135.8732 1234.8046 1265.9514 1307.5179 1326.1777 1349.6457 1379.1469 1421.3384 1443.9825 1476.6457 1499.4943 1566.3339 1688.4442 1768.4817 3116.3274 3123.9574 3127.0200 3167.4667 3198.1705 3213.1570 3257.3302 Zero-point correction (Hartree): 0.136761 TS.isoprene4NO33OO.1-5HshiftCH3.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87168996 Electronic state : 2-A Cartesian coordinates (Angs): H -2.360838 -0.765188 1.017281 O -2.130397 -1.718415 0.278470 O -1.914617 -1.094360 -0.932739 C -0.922001 -0.082448 -0.767036 C -1.548269 0.956314 0.135922 C -1.966148 0.442455 1.434171 C -1.844827 2.172892 -0.330558 H -1.560097 2.476394 -1.329106 H -2.351768 2.901233 0.287866 H -1.181507 0.091146 2.099487 H -2.761908 0.980034 1.936988 C 0.377655 -0.695885 -0.264624 H -0.772406 0.321170 -1.767543 O 1.323535 0.377795 -0.343447 N 2.593702 0.044858 0.092827 O 3.364677 0.947798 0.020771 O 2.765824 -1.075991 0.478688 H 0.302489 -1.056683 0.757004 H 0.679472 -1.516687 -0.912963 Rotational constants (GHz): 1.8904000 0.6487100 0.5582100 Vibrational harmonic frequencies (cm-1): i1969.9143 37.0147 53.8413 78.2085 130.3603 147.1484 227.9772 262.3212 324.5227 357.2104 425.2016 469.7886 487.9080 573.4173 600.7466 647.4266 700.2964 741.8933 749.4553 820.0250 842.2051 946.3639 965.8034 981.3097 986.8248 1018.9456 1060.9708 1074.5695 1090.3546 1108.8302 1148.1372 1233.5145 1247.8915 1312.6419 1324.7452 1342.0525 1381.0273 1430.1861 1447.0503 1481.0509 1525.3553 1568.8488 1677.7726 1764.9032 3108.4575 3117.4782 3124.2335 3168.6280 3176.1963 3208.0317 3258.9944 Zero-point correction (Hartree): 0.136595 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------- TS.isoprene4NO33OO.ringclose5.ppt 3.882e+42 0.00 0.00 7.763e+42 28.2 TS.isoprene4NO33OO.ringclose5.ttt 4.600e+42 0.17 0.17 6.875e+42 25 TS.isoprene4NO33OO.ringclose5.tmt 3.679e+42 0.20 0.20 5.242e+42 19 TS.isoprene4NO33OO.ringclose5.ptt 4.865e+42 0.39 0.39 5.055e+42 18.4 TS.isoprene4NO33OO.ringclose5.pmt 4.249e+42 1.10 1.10 1.326e+42 4.81 TS.isoprene4NO33OO.ringclose5.mpt 1.598e+42 0.84 0.84 7.690e+41 2.79 TS.isoprene4NO33OO.ringclose5.mtt 4.980e+42 1.78 1.78 4.916e+41 1.78 TS.isoprene4NO33OO.ringclose5.mmt 1.485e+42 2.96 2.96 1.987e+40 0.0722 Total 2.754e+43 100 TS.isoprene4NO33OO.ringclose5.mmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86495770 Electronic state : 2-A Cartesian coordinates (Angs): C 1.903570 -0.336129 -1.225854 C 1.626832 0.363607 -0.072359 C 0.957882 -0.495545 0.979001 O 0.709171 -1.731954 0.336709 O 0.263652 -1.397037 -0.942404 H 1.631906 -0.707240 1.815967 C -0.342637 0.062059 1.591550 O -1.520335 -0.304311 0.875028 O -1.060215 1.350753 -0.514128 N -1.758610 0.400154 -0.289290 O -2.670130 -0.026011 -0.915769 H 2.054642 0.220317 -2.144958 H 2.309530 -1.335909 -1.212015 C 1.809574 1.829858 0.088047 H 2.059364 2.289235 -0.866218 H 2.637910 2.027147 0.775430 H 0.924753 2.321704 0.486535 H -0.512710 -0.428996 2.546372 H -0.303592 1.138041 1.746116 Rotational constants (GHz): 1.6623600 1.0095200 0.9198600 Vibrational harmonic frequencies (cm-1): i739.6566 51.8791 86.8346 99.8328 129.2388 173.4758 231.0155 241.2158 322.5940 383.6765 391.9123 474.5618 508.1763 567.1097 623.2867 685.9710 753.2681 810.8832 843.7512 879.0802 917.9096 936.9166 948.8555 973.2836 997.5679 1014.2272 1024.5791 1053.5276 1086.7742 1139.4771 1266.0037 1295.3943 1332.0008 1362.1144 1384.6428 1396.8411 1418.9072 1429.6391 1473.7255 1488.0451 1499.8688 1554.4879 1772.3595 3044.9170 3046.9316 3114.9429 3122.3846 3153.2712 3160.5996 3168.4823 3243.3980 Zero-point correction (Hartree): 0.141428 TS.isoprene4NO33OO.ringclose5.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86800433 Electronic state : 2-A Cartesian coordinates (Angs): C 2.077215 -0.815261 -0.958895 C 1.819208 0.218714 -0.088836 C 0.937821 -0.203690 1.068173 O 0.509045 -1.515059 0.738295 O 0.256801 -1.492651 -0.633518 H 1.476849 -0.288542 2.018038 C -0.231640 0.746244 1.305322 O -0.918821 1.094938 0.102753 O -2.321653 -0.578581 0.512409 N -1.934853 0.215050 -0.288374 O -2.304506 0.422056 -1.397482 H 2.381216 -0.581610 -1.973336 H 2.316851 -1.808709 -0.612050 C 2.065233 1.656035 -0.383533 H 1.129413 2.183880 -0.581369 H 2.719799 1.772543 -1.243494 H 2.538406 2.146353 0.471222 H -0.922752 0.311279 2.022146 H 0.130245 1.701580 1.684431 Rotational constants (GHz): 1.7779300 0.9337300 0.8518800 Vibrational harmonic frequencies (cm-1): i742.6383 68.6735 82.3843 110.9984 116.1907 134.3933 215.4043 233.7753 329.9202 370.2142 405.3631 468.5302 513.4595 567.5276 617.7233 681.4065 722.9359 807.7556 842.9723 877.5314 917.2985 929.3437 946.8503 962.8701 996.4615 1016.8117 1030.6693 1057.4632 1076.1115 1135.4776 1255.3197 1299.7665 1332.3621 1362.5963 1378.1768 1399.4255 1414.6593 1430.6102 1473.8080 1481.6544 1492.8228 1557.6977 1786.3898 3046.6947 3051.9400 3097.7420 3104.6865 3156.1061 3158.3124 3167.0639 3248.7194 Zero-point correction (Hartree): 0.141094 TS.isoprene4NO33OO.ringclose5.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86626232 Electronic state : 2-A Cartesian coordinates (Angs): C 2.703568 0.271460 -0.667644 C 1.727403 0.768657 0.161741 C 1.061852 -0.316115 0.980507 O 1.469785 -1.536103 0.379603 O 1.552178 -1.292039 -0.990815 H 1.428514 -0.350587 2.012503 C -0.449934 -0.197285 1.087646 O -0.988685 -0.096703 -0.234907 N -2.368169 -0.009337 -0.267112 O -2.806360 0.089566 -1.368132 O -2.949001 -0.037395 0.782369 H 3.023366 0.864312 -1.517072 H 3.383231 -0.504274 -0.349243 C 1.144368 2.133535 0.067701 H 0.121693 2.101343 -0.314615 H 1.740267 2.767965 -0.583504 H 1.105361 2.603392 1.053990 H -0.847076 -1.083458 1.577893 H -0.725048 0.686542 1.665186 Rotational constants (GHz): 1.9845600 0.7020700 0.6597800 Vibrational harmonic frequencies (cm-1): i753.1209 52.0132 60.2040 74.9774 127.7347 151.5451 181.5716 243.9859 262.6188 311.4903 396.8686 456.6575 517.3405 575.0473 599.3213 691.8758 780.8186 821.4106 845.9938 880.2528 921.0621 949.1233 959.0274 966.2529 996.8819 1013.1440 1028.0542 1063.8416 1093.9770 1137.3803 1260.1701 1281.4182 1349.6021 1357.5510 1370.1698 1400.2721 1416.7251 1434.5941 1480.1368 1489.4908 1507.5857 1561.2349 1760.8695 3044.4385 3048.1007 3086.5369 3099.1738 3149.2898 3156.0226 3160.6547 3249.9885 Zero-point correction (Hartree): 0.140847 TS.isoprene4NO33OO.ringclose5.pmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86753362 Electronic state : 2-A Cartesian coordinates (Angs): C -2.643008 -1.016587 -0.108650 C -2.123993 0.251743 -0.225746 C -0.699230 0.243124 -0.735250 O -0.300686 -1.119315 -0.679801 O -0.871186 -1.620302 0.489367 H -0.589444 0.551452 -1.778589 C 0.218791 1.091868 0.134763 O 1.542687 1.030454 -0.394187 N 2.368620 0.046359 0.161364 O 3.362615 -0.112743 -0.470849 O 2.019356 -0.472349 1.176635 H -3.490065 -1.179741 0.548225 H -2.475121 -1.771818 -0.860996 C -2.698185 1.460239 0.427052 H -2.105609 1.764699 1.294699 H -3.718849 1.280927 0.755113 H -2.705159 2.307516 -0.262719 H -0.047376 2.146275 0.086390 H 0.202750 0.747907 1.165995 Rotational constants (GHz): 2.3632300 0.7131500 0.6253900 Vibrational harmonic frequencies (cm-1): i739.1044 47.4415 66.7573 75.4102 110.5813 152.2185 192.8438 240.5231 304.2176 394.0345 416.7221 451.8438 508.7562 539.3982 643.2395 665.8820 703.7239 811.1563 851.8733 884.5230 908.6720 926.0239 952.9236 986.7083 997.8009 1015.5096 1035.8682 1084.0855 1100.7854 1125.8379 1254.8675 1301.6040 1322.9266 1366.7150 1380.2150 1399.9285 1417.0006 1422.4384 1475.5821 1487.1027 1491.3907 1558.5554 1779.7087 3041.0619 3070.4118 3090.8947 3110.0504 3156.6682 3159.2920 3173.0202 3251.0685 Zero-point correction (Hartree): 0.141032 TS.isoprene4NO33OO.ringclose5.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00354395 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89003359 T1 diagnostic: 0.029802 E(MP2/Aug-CC-pVTZ) (Hartree): -624.84351543 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85768470 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86837008 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.87740879 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.64941112 E(UHF/Aug-CC-pVTZ) (Hartree): -622.62167678 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86955963 Electronic state : 2-A Cartesian coordinates (Angs): C -2.934009 -0.150674 -0.507178 C -1.839012 0.655123 -0.296503 C -0.535442 -0.110979 -0.386439 O -0.922342 -1.477696 -0.422997 O -1.991890 -1.578181 0.464002 H 0.024526 0.081797 -1.304484 C 0.348904 0.149820 0.825739 O 1.605037 -0.528599 0.708264 O 2.202232 1.145271 -0.612560 N 2.526151 0.104705 -0.104998 O 3.554690 -0.482847 -0.194521 H -3.902558 0.174775 -0.143926 H -2.947494 -0.902982 -1.280580 C -1.897821 2.007248 0.324050 H -1.639073 1.967137 1.386748 H -2.891294 2.438336 0.232366 H -1.181909 2.682178 -0.149748 H 0.521741 1.208445 0.996983 H -0.104540 -0.309423 1.702100 Rotational constants (GHz): 2.2655900 0.6639100 0.5659000 Vibrational harmonic frequencies (cm-1): i739.7231 40.0082 74.3375 84.6068 115.2382 177.3022 214.8519 226.0215 293.2120 402.4623 420.3066 449.3092 514.2128 539.1171 647.6278 673.3763 722.4047 820.5338 858.4338 888.5794 921.5956 934.1585 952.0596 985.5590 1000.4059 1015.9420 1029.7693 1069.2891 1094.5972 1137.3999 1258.2583 1296.5154 1324.7026 1363.1647 1381.6027 1400.0137 1415.6374 1422.9272 1478.2097 1490.0993 1494.3183 1555.9593 1760.7180 3037.9951 3084.1392 3093.9207 3117.5803 3157.4512 3159.4127 3178.8893 3251.6974 Zero-point correction (Hartree): 0.141305 TS.isoprene4NO33OO.ringclose5.ptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86872576 Electronic state : 2-A Cartesian coordinates (Angs): C -3.105900 -0.307664 0.048264 C -2.092355 0.535752 -0.341993 C -0.817616 -0.215556 -0.674428 O -1.040311 -1.532671 -0.190109 O -1.753566 -1.374217 0.995709 H -0.622941 -0.309731 -1.746292 C 0.386281 0.411742 0.005918 O 1.512927 -0.329884 -0.475132 N 2.719533 0.069745 0.064713 O 3.645044 -0.561850 -0.333600 O 2.700370 0.981533 0.844162 H -3.933991 0.096544 0.619459 H -3.285405 -1.250588 -0.444681 C -2.085319 2.003651 -0.094385 H -1.437164 2.261022 0.748762 H -3.086607 2.367952 0.120120 H -1.702741 2.544563 -0.962770 H 0.504480 1.460233 -0.263056 H 0.301388 0.310956 1.086975 Rotational constants (GHz): 2.3743800 0.5919500 0.5193100 Vibrational harmonic frequencies (cm-1): i739.3370 50.8243 55.9995 93.2398 120.3682 162.2172 187.6021 255.9015 267.2627 298.2489 410.5808 455.9467 518.2911 539.2531 642.0511 679.0953 743.3361 821.5139 864.3277 888.8603 926.1317 952.2979 960.3176 986.4451 1000.3687 1017.0961 1035.7293 1085.1059 1107.1755 1130.2058 1254.7327 1280.3889 1318.1843 1362.9948 1374.7374 1400.4990 1416.5729 1433.0384 1481.0652 1490.6693 1511.8758 1558.7945 1761.9694 3039.2031 3071.6265 3092.2551 3096.1612 3156.4126 3158.4733 3161.3602 3254.1859 Zero-point correction (Hartree): 0.141089 TS.isoprene4NO33OO.ringclose5.tmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86924956 Electronic state : 2-A Cartesian coordinates (Angs): C -2.751103 0.652936 -0.543182 C -1.397844 0.838658 -0.380999 C -0.639122 -0.473106 -0.367388 O -1.642979 -1.470864 -0.245823 O -2.598632 -0.930987 0.619234 H -0.097143 -0.680998 -1.293126 C 0.307186 -0.618109 0.824395 O 1.420844 0.283815 0.764536 O 2.325956 -1.141501 -0.669904 N 2.438098 -0.094306 -0.098866 O 3.317213 0.704885 -0.154675 H -3.428158 1.446649 -0.248047 H -3.149734 -0.080632 -1.226760 C -0.784278 2.111780 0.084774 H -0.391464 2.022191 1.100251 H -1.510282 2.920572 0.058446 H 0.065158 2.387739 -0.543738 H -0.198103 -0.345691 1.748040 H 0.654794 -1.645423 0.884454 Rotational constants (GHz): 2.2524900 0.6927700 0.5889800 Vibrational harmonic frequencies (cm-1): i704.8337 47.0642 61.2308 85.8955 111.4510 191.8032 209.5837 228.9431 320.5549 390.4922 403.2821 435.0132 507.0163 552.4363 635.1049 685.8124 718.2180 817.1095 823.5443 878.5884 927.3414 942.7431 948.9468 997.3692 1017.7153 1018.3544 1053.9372 1056.8388 1074.1658 1137.5677 1261.3591 1282.6999 1329.3671 1363.2673 1380.7726 1399.1469 1414.7594 1423.7942 1478.6442 1487.1167 1499.4986 1557.1860 1764.5096 3052.1798 3080.3536 3100.3402 3123.3145 3156.3052 3161.0845 3183.0530 3253.3747 Zero-point correction (Hartree): 0.141315 TS.isoprene4NO33OO.ringclose5.ttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86917276 Electronic state : 2-A Cartesian coordinates (Angs): C 2.906224 0.742119 -0.089821 C 1.565797 0.902792 0.172721 C 0.936876 -0.361355 0.724808 O 1.907141 -1.373623 0.506714 O 2.487577 -1.074416 -0.728271 H 0.750820 -0.325197 1.801585 C -0.349789 -0.764470 0.010191 O -1.356268 0.136295 0.493261 N -2.611634 -0.067122 -0.053734 O -3.427368 0.699392 0.350522 O -2.727903 -0.959279 -0.843282 H 3.392146 1.427645 -0.774840 H 3.557010 0.192677 0.572705 C 0.743432 2.025782 -0.352307 H 1.376350 2.801396 -0.776185 H 0.135116 2.464608 0.440697 H 0.044723 1.685255 -1.120779 H -0.250004 -0.685537 -1.070667 H -0.605400 -1.787153 0.278514 Rotational constants (GHz): 2.3642400 0.6232100 0.5412300 Vibrational harmonic frequencies (cm-1): i708.1438 48.2121 60.9137 74.4248 137.6178 173.1809 207.2355 241.9502 264.3500 308.5221 401.9424 448.5029 509.4383 553.8924 625.6976 700.7226 742.4057 818.8472 836.5892 880.6311 939.2990 950.3550 958.1103 1000.0650 1019.3067 1024.0866 1061.6820 1063.9542 1096.6531 1134.8414 1233.6538 1274.9173 1324.4781 1361.4595 1371.6338 1400.1181 1416.8354 1429.8974 1478.1209 1488.9383 1524.9906 1559.7476 1764.6698 3050.2789 3070.5496 3101.3971 3104.7502 3156.5564 3160.8192 3165.5255 3253.6279 Zero-point correction (Hartree): 0.141193 ################################################################################# 2-NO3-isoprene-1-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- isoprene2NO31OO.lpmtt 8.671e+42 0.01 0.01 1.696e+43 7.72 isoprene2NO31OO.ppmtt 9.753e+42 0.09 0.09 1.688e+43 7.68 isoprene2NO31OO.ppttt 2.133e+43 0.67 0.67 1.381e+43 6.28 isoprene2NO31OO.mppmt 6.230e+42 0.00 0.00 1.246e+43 5.67 isoprene2NO31OO.lpttt 1.398e+43 0.58 0.58 1.044e+43 4.75 isoprene2NO31OO.mpmmt 1.160e+43 0.53 0.53 9.533e+42 4.34 isoprene2NO31OO.hpmmt 1.737e+43 0.78 0.78 9.302e+42 4.23 isoprene2NO31OO.cptmt 2.216e+43 0.95 0.95 8.914e+42 4.05 isoprene2NO31OO.hptmt 3.230e+43 1.21 1.21 8.392e+42 3.82 isoprene2NO31OO.lpptt 1.936e+43 0.93 0.93 7.993e+42 3.64 isoprene2NO31OO.lmptt 9.640e+42 0.53 0.53 7.883e+42 3.59 isoprene2NO31OO.hmpmt 1.045e+43 0.61 0.61 7.438e+42 3.38 isoprene2NO31OO.lmmtt 8.077e+42 0.46 0.46 7.375e+42 3.35 isoprene2NO31OO.lmttt 1.860e+43 1.01 1.01 6.754e+42 3.07 isoprene2NO31OO.cmpmt 7.266e+42 0.46 0.46 6.673e+42 3.04 isoprene2NO31OO.ppptt 2.244e+43 1.13 1.13 6.615e+42 3.01 isoprene2NO31OO.hmtmt 1.842e+43 1.04 1.04 6.413e+42 2.92 isoprene2NO31OO.hppmt 6.289e+42 0.43 0.43 6.070e+42 2.76 isoprene2NO31OO.hmmmt 5.417e+42 0.42 0.42 5.345e+42 2.43 isoprene2NO31OO.ltptt 8.472e+42 0.73 0.73 4.977e+42 2.26 isoprene2NO31OO.pmptp 1.311e+43 1.05 1.05 4.446e+42 2.02 isoprene2NO31OO.ptptp 1.280e+43 1.06 1.06 4.240e+42 1.93 isoprene2NO31OO.hmttt 2.063e+43 1.39 1.39 3.938e+42 1.79 isoprene2NO31OO.hcppt 1.742e+43 1.38 1.38 3.371e+42 1.53 isoprene2NO31OO.htmpt 5.355e+42 0.84 0.84 2.589e+42 1.18 isoprene2NO31OO.hmtpt 3.397e+43 1.94 1.94 2.565e+42 1.17 isoprene2NO31OO.lppmt 4.272e+42 0.73 0.73 2.483e+42 1.13 isoprene2NO31OO.phmmp 5.974e+42 0.94 0.94 2.444e+42 1.11 isoprene2NO31OO.lptmt 2.019e+43 1.71 1.71 2.257e+42 1.03 isoprene2NO31OO.tmtpp 2.648e+43 1.90 1.90 2.150e+42 0.978 isoprene2NO31OO.llppt 1.477e+43 1.71 1.71 1.634e+42 0.743 isoprene2NO31OO.lttpt 2.144e+43 2.01 2.01 1.443e+42 0.656 isoprene2NO31OO.mtppt 1.302e+43 1.76 1.76 1.333e+42 0.606 isoprene2NO31OO.hmmpt 1.272e+43 1.78 1.78 1.253e+42 0.57 isoprene2NO31OO.mtmpm 3.578e+42 1.04 1.04 1.242e+42 0.565 isoprene2NO31OO.ptmtt 1.346e+43 1.96 1.96 9.844e+41 0.448 isoprene2NO31OO.cmppt 7.106e+42 2.29 2.29 2.958e+41 0.135 isoprene2NO31OO.ctttt 1.455e+43 2.73 2.73 2.875e+41 0.131 isoprene2NO31OO.hltmt 1.420e+43 3.05 3.05 1.654e+41 0.0752 isoprene2NO31OO.hlpmt 4.738e+42 2.47 2.47 1.472e+41 0.067 isoprene2NO31OO.hptpp 1.368e+43 3.23 3.23 1.170e+41 0.0532 isoprene2NO31OO.mtpmt 1.282e+43 3.69 3.69 5.023e+40 0.0228 isoprene2NO31OO.lptpp 1.222e+43 3.80 3.80 3.996e+40 0.0182 isoprene2NO31OO.llpmt 5.283e+42 3.33 3.33 3.822e+40 0.0174 isoprene2NO31OO.lctpt 1.172e+43 3.81 3.81 3.798e+40 0.0173 isoprene2NO31OO.lltmt 1.124e+43 3.95 3.95 2.849e+40 0.013 isoprene2NO31OO.lpppt 8.653e+42 4.62 4.62 7.059e+39 0.00321 isoprene2NO31OO.cpppt 8.706e+42 4.94 4.94 4.163e+39 0.00189 isoprene2NO31OO.ptpmt 4.030e+42 5.68 5.68 5.462e+38 0.000248 Total 2.198e+44 100 isoprene2NO31OO.cmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91152351 Electronic state : 2-A Cartesian coordinates (Angs): O 2.925921 -1.207677 -0.396180 O 2.267127 -0.162357 -0.800000 C 0.848220 -0.391625 -0.842672 C 0.193551 0.022039 0.483061 H 0.484843 0.204058 -1.673131 H 0.685164 -1.453067 -1.018992 C 0.952156 -0.542378 1.681241 C 0.000560 1.502925 0.655435 O -1.086226 -0.672898 0.616551 H 1.939126 -0.090785 1.731883 H 1.055584 -1.622486 1.594025 H 0.404978 -0.304405 2.591155 C 0.649530 2.439484 -0.012924 H -0.686562 1.769220 1.452590 H 1.356844 2.206956 -0.798825 H 0.500513 3.484881 0.216624 N -2.099402 -0.338175 -0.266338 O -3.146924 -0.816915 0.029524 O -1.823495 0.358620 -1.201872 Rotational constants (GHz): 1.7634100 0.7694800 0.7030100 Vibrational harmonic frequencies (cm-1): 50.2510 66.1346 96.8692 120.3909 128.9126 186.3460 240.4971 271.8975 293.2278 318.4104 363.3180 374.6126 434.3905 461.1573 552.2204 662.6618 713.9158 769.6276 777.0373 822.6010 928.2037 942.0158 973.5235 986.5073 993.3353 1029.5927 1040.8242 1077.0703 1113.7799 1206.5658 1259.1340 1298.5481 1320.7013 1339.7780 1386.5014 1404.1834 1416.9761 1460.2808 1487.5597 1490.2986 1502.6263 1743.2339 1760.3908 3083.9344 3114.8872 3162.9915 3168.0765 3178.0181 3179.8836 3196.0340 3260.3627 Zero-point correction (Hartree): 0.141725 isoprene2NO31OO.cmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90868272 Electronic state : 2-A Cartesian coordinates (Angs): O 2.213992 -1.953328 0.132544 O 2.147938 -0.848745 -0.550172 C 0.790697 -0.494943 -0.868149 C 0.196843 0.376282 0.240101 H 0.838542 0.064911 -1.800311 H 0.228756 -1.414043 -0.991697 C 0.204249 -0.289195 1.611067 C 0.851184 1.732323 0.346803 O -1.152532 0.776401 -0.179545 H 1.228610 -0.305223 1.978537 H -0.169919 -1.306687 1.581395 H -0.396479 0.306184 2.298494 C 1.918029 2.144289 -0.315098 H 0.370862 2.385271 1.067178 H 2.442077 1.528018 -1.032649 H 2.319720 3.132173 -0.138472 N -2.174259 -0.159926 -0.177483 O -3.244355 0.332223 -0.338645 O -1.891088 -1.317007 -0.040237 Rotational constants (GHz): 1.6849800 0.8279700 0.6555200 Vibrational harmonic frequencies (cm-1): 55.1641 63.2082 101.6866 118.2066 126.2205 199.4627 220.0778 260.6799 303.2073 328.9915 361.6198 378.9239 403.7987 484.3974 552.7765 654.5246 721.4451 763.0400 780.4780 819.5704 904.5680 943.2160 978.2947 991.1106 999.8949 1014.3687 1043.2442 1073.8360 1118.2602 1206.9311 1255.8415 1302.6713 1335.1291 1344.8266 1385.0554 1399.7439 1417.8338 1464.7839 1489.1660 1500.1459 1504.1695 1742.5745 1758.4645 3083.4017 3116.8324 3154.4849 3175.7102 3186.3292 3196.2867 3197.2770 3262.7898 Zero-point correction (Hartree): 0.141804 isoprene2NO31OO.cpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90425966 Electronic state : 2-A Cartesian coordinates (Angs): O 1.294135 1.915270 -0.675646 O 0.333190 2.002254 0.195625 C -0.821772 1.257368 -0.215402 C -0.797185 -0.185142 0.270952 H -1.665115 1.773304 0.241224 H -0.877266 1.300722 -1.300896 C -0.692041 -0.293068 1.791865 C -2.043905 -0.916884 -0.173279 O 0.209740 -0.933870 -0.479067 H -1.667277 -0.037165 2.204779 H 0.059459 0.370220 2.203563 H -0.457152 -1.317241 2.076963 C -3.103402 -0.392899 -0.764570 H -2.016800 -1.975875 0.058809 H -3.179686 0.653828 -1.026508 H -3.952802 -1.013839 -1.011620 N 1.558684 -0.883598 -0.130079 O 2.242809 -1.432606 -0.931367 O 1.869585 -0.349175 0.891312 Rotational constants (GHz): 1.5287300 0.9609000 0.7782400 Vibrational harmonic frequencies (cm-1): 44.5823 71.1093 82.6373 113.4310 124.0221 205.7229 211.7704 267.9767 280.9442 319.1456 354.1077 374.7874 464.8150 483.9785 575.5703 598.2751 695.9844 764.7197 807.2941 820.8730 904.9309 938.6407 954.5639 990.1751 1003.3234 1014.1081 1045.0548 1066.6905 1166.7998 1212.0716 1252.5540 1270.0024 1339.1532 1340.2045 1395.6768 1403.8244 1420.0319 1462.5788 1476.1875 1493.9768 1507.3627 1740.8084 1772.9390 3081.9559 3100.1628 3150.4530 3168.9146 3176.0022 3185.1635 3197.9966 3259.4505 Zero-point correction (Hartree): 0.141596 isoprene2NO31OO.cptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91039435 Electronic state : 2-A Cartesian coordinates (Angs): O 2.736784 -1.567490 -0.679546 O 1.797716 -1.092793 0.079619 C 1.208282 0.082848 -0.504965 C 0.170356 0.617933 0.468648 H 2.000662 0.818484 -0.636003 H 0.784734 -0.188143 -1.467216 C 0.809101 0.938200 1.819335 C -0.548084 1.833139 -0.050719 O -0.784269 -0.416562 0.850144 H 1.580737 1.691826 1.673858 H 1.249915 0.042630 2.251458 H 0.055949 1.330880 2.499072 C -0.137043 2.624263 -1.025849 H -1.452986 2.068155 0.501049 H 0.755952 2.426848 -1.604191 H -0.696934 3.510675 -1.287269 N -1.652868 -0.897535 -0.116433 O -2.437008 -1.677524 0.319052 O -1.528678 -0.495245 -1.238572 Rotational constants (GHz): 1.2279700 0.9754100 0.7430100 Vibrational harmonic frequencies (cm-1): 41.7347 48.2589 73.1487 84.6609 145.3714 159.7865 221.2624 254.8392 282.5431 309.1251 354.1000 385.1295 431.1333 468.1458 529.7326 629.9740 697.3559 766.6420 819.2942 839.2233 923.1492 946.7980 967.0218 983.1897 989.8491 1035.5544 1044.8280 1081.2143 1144.5721 1221.2832 1270.4869 1280.8679 1293.5239 1331.6429 1399.7311 1408.4685 1417.8424 1464.0387 1487.7209 1500.1594 1507.2202 1741.8274 1761.7743 3081.4920 3106.7793 3163.7812 3168.4419 3169.8067 3179.0424 3182.0694 3260.8887 Zero-point correction (Hartree): 0.141375 isoprene2NO31OO.ctttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90773264 Electronic state : 2-A Cartesian coordinates (Angs): O 3.146193 -1.099939 -0.252656 O 1.853296 -1.176024 -0.170516 C 1.333723 -0.365167 0.897625 C 0.093271 0.395252 0.448979 H 1.073169 -1.036881 1.715323 H 2.115871 0.322135 1.208645 C -0.444739 1.148539 1.663897 C 0.335887 1.314487 -0.720270 O -0.780281 -0.724795 0.081408 H 0.363710 1.742045 2.089358 H -0.798251 0.443081 2.416129 H -1.253344 1.817286 1.390807 C 1.525001 1.658440 -1.187629 H -0.556220 1.750876 -1.148240 H 2.455191 1.259463 -0.805452 H 1.602093 2.369282 -1.998615 N -2.084658 -0.468527 -0.284195 O -2.694290 -1.458036 -0.534032 O -2.458478 0.671681 -0.310979 Rotational constants (GHz): 1.7754300 0.7583600 0.6724900 Vibrational harmonic frequencies (cm-1): 41.2531 57.1954 89.4707 108.7322 113.9044 192.6681 202.0567 252.7580 298.4771 306.5811 349.8372 396.1658 405.1076 501.4002 516.8790 641.6832 711.9236 773.0036 805.7508 818.6866 907.3913 950.9634 984.1126 994.7847 1010.1701 1041.8949 1053.9703 1072.8825 1143.9838 1174.4585 1248.4793 1305.8974 1338.0565 1340.8218 1392.0665 1398.6908 1415.6601 1465.3621 1485.2650 1493.8963 1509.7696 1734.5450 1757.0205 3074.7919 3097.5146 3144.3700 3170.7781 3177.6889 3191.3224 3215.9613 3260.1604 Zero-point correction (Hartree): 0.141557 isoprene2NO31OO.hcppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91004496 Electronic state : 2-A Cartesian coordinates (Angs): O -2.803038 1.369876 0.124574 O -2.347990 0.490761 -0.718865 C -0.919258 0.574164 -0.857090 C -0.245675 -0.316878 0.202595 H -0.698217 0.185184 -1.849794 H -0.636887 1.616754 -0.762252 C -0.392318 0.215572 1.622173 C -0.829114 -1.707633 0.124834 O 1.145795 -0.512660 -0.169753 H -1.435256 0.128973 1.921790 H -0.100114 1.257964 1.701120 H 0.208903 -0.396194 2.293569 C -0.173776 -2.820336 -0.157353 H -1.890195 -1.735952 0.341484 H 0.884001 -2.828681 -0.376393 H -0.696361 -3.766408 -0.171332 N 2.014286 0.560487 -0.117782 O 3.149013 0.236826 -0.263514 O 1.559341 1.658398 0.041973 Rotational constants (GHz): 1.5742200 0.8621600 0.6550900 Vibrational harmonic frequencies (cm-1): 31.6962 58.3377 76.4574 114.3091 130.0418 178.4323 233.3546 238.2952 297.3503 314.5881 352.7193 387.6832 435.0651 509.2954 545.7723 644.6425 714.1158 766.2965 794.2237 821.0125 918.3237 953.4901 976.5008 999.4056 1003.3783 1012.1667 1044.2835 1060.6407 1180.6864 1213.1197 1230.1064 1269.2295 1332.3813 1342.2730 1381.9885 1404.1153 1418.4957 1456.3062 1484.7069 1494.5426 1504.1194 1736.0728 1760.1635 3083.1385 3111.3107 3154.9839 3182.3966 3185.2082 3197.5421 3198.8586 3272.4492 Zero-point correction (Hartree): 0.141716 isoprene2NO31OO.hlpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90847977 Electronic state : 2-A Cartesian coordinates (Angs): O -2.822208 -0.889544 0.494062 O -1.702871 -1.308463 -0.015384 C -1.186043 -0.373948 -0.975458 C -0.260332 0.707671 -0.384599 H -0.643315 -0.962527 -1.711931 H -2.052232 0.097138 -1.434048 C -0.489264 1.999418 -1.170096 C -0.475178 0.954248 1.084303 O 1.137589 0.448847 -0.678008 H -1.487119 2.374749 -0.950302 H -0.403944 1.814562 -2.241145 H 0.245080 2.742886 -0.870690 C 0.489576 1.229721 1.943692 H -1.511186 0.936881 1.400459 H 1.532412 1.255979 1.651872 H 0.262520 1.435431 2.979635 N 1.699902 -0.700825 -0.137341 O 2.889388 -0.698224 -0.188201 O 0.958841 -1.539114 0.281343 Rotational constants (GHz): 1.5327800 0.9206000 0.8107600 Vibrational harmonic frequencies (cm-1): 61.9997 81.4393 84.3310 116.5774 131.8689 191.9744 242.3902 290.7275 301.5743 323.6866 348.5475 362.2842 465.5006 536.9447 572.4086 606.7303 703.6773 763.4900 788.7807 825.7933 924.9122 954.4030 968.5655 988.2102 1000.8783 1019.8966 1044.2561 1066.7414 1160.6102 1211.2399 1223.4483 1272.5753 1330.3282 1346.9660 1401.3669 1411.6344 1413.1486 1458.5911 1476.4886 1491.0029 1500.7680 1739.4378 1766.9503 3071.4259 3108.0776 3151.1072 3169.1966 3170.7085 3173.0540 3199.6720 3260.6301 Zero-point correction (Hartree): 0.141877 isoprene2NO31OO.hltmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90711800 Electronic state : 2-A Cartesian coordinates (Angs): O -3.095821 -1.098134 0.175879 O -1.913672 -0.640287 0.446481 C -1.351043 0.015745 -0.705892 C -0.098911 0.824707 -0.347841 H -1.122109 -0.739143 -1.456638 H -2.127281 0.678843 -1.083455 C -0.084592 2.081724 -1.220226 C -0.032185 1.209268 1.106889 O 1.126169 0.179258 -0.780976 H -0.902021 2.734609 -0.919941 H -0.204593 1.817001 -2.270798 H 0.857306 2.606775 -1.083256 C 1.083993 1.284609 1.809028 H -0.984621 1.471558 1.551960 H 2.047190 1.025155 1.386858 H 1.067091 1.604893 2.840553 N 1.443837 -1.044723 -0.202866 O 2.572768 -1.365868 -0.401229 O 0.580381 -1.622838 0.385225 Rotational constants (GHz): 1.4197500 0.9292100 0.7683100 Vibrational harmonic frequencies (cm-1): 32.2003 60.4173 83.0678 114.6629 134.4877 194.2275 196.5808 286.9239 301.8064 318.5961 336.0683 370.5884 423.8545 470.5768 545.2366 660.4646 702.4820 763.7002 801.6723 827.0511 921.7543 947.4340 982.9271 993.7700 1002.4369 1030.0012 1042.1356 1063.3350 1151.6557 1215.8286 1237.3499 1286.5929 1306.9520 1330.1628 1404.0187 1412.1823 1415.8203 1455.9756 1486.7978 1490.2058 1501.6130 1739.8207 1769.8193 3072.2765 3095.5553 3151.3178 3153.5169 3171.2211 3171.9480 3194.2579 3262.2535 Zero-point correction (Hartree): 0.141441 isoprene2NO31OO.hmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91180321 Electronic state : 2-A Cartesian coordinates (Angs): O 3.048612 -0.089722 -0.678495 O 2.430199 -0.983963 0.032696 C 1.020186 -1.000904 -0.254629 C 0.312611 0.226263 0.360954 H 0.905496 -1.053303 -1.331591 H 0.654426 -1.910623 0.217173 C 1.012443 0.670490 1.643784 C 0.206083 1.381238 -0.599650 O -0.996702 -0.155031 0.866197 H 1.977605 1.108264 1.402605 H 1.162370 -0.174668 2.314265 H 0.394917 1.421723 2.130025 C -0.832358 2.193659 -0.687397 H 1.090108 1.531151 -1.208599 H -1.718996 2.062120 -0.078722 H -0.829034 3.022245 -1.380651 N -1.919713 -0.615468 -0.060310 O -3.033452 -0.618249 0.357187 O -1.512743 -0.968422 -1.130174 Rotational constants (GHz): 1.8819500 0.7841000 0.7162400 Vibrational harmonic frequencies (cm-1): 56.9496 67.5405 97.0029 122.6295 131.2491 184.9403 275.9071 281.2815 295.6460 329.6495 341.3073 373.9197 403.0997 534.9230 540.6836 677.0494 701.2512 763.8015 782.9093 824.7246 927.3101 960.8403 977.9252 984.9144 997.3291 1023.2381 1042.5526 1064.3607 1133.5320 1223.8324 1234.6869 1276.5579 1324.2153 1341.1381 1390.0472 1410.9051 1416.4660 1456.1357 1478.9787 1491.5464 1500.3859 1736.6931 1762.8488 3080.9623 3118.8059 3163.7507 3168.0366 3177.8439 3195.2107 3197.7635 3258.0627 Zero-point correction (Hartree): 0.141937 isoprene2NO31OO.hmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90947532 Electronic state : 2-A Cartesian coordinates (Angs): O 3.066746 -0.593685 -0.729935 O 2.155339 -1.248375 -0.072720 C 0.827300 -0.952801 -0.534954 C 0.219388 0.160362 0.338015 H 0.888352 -0.634366 -1.573255 H 0.273550 -1.880165 -0.430221 C 0.066886 -0.255858 1.795628 C 1.076545 1.400077 0.261265 O -1.039437 0.581387 -0.255104 H 1.061454 -0.367314 2.224934 H -0.463953 -1.197108 1.900594 H -0.455082 0.528223 2.341946 C 0.702307 2.586100 -0.186304 H 2.081046 1.251057 0.638024 H -0.290567 2.773752 -0.568091 H 1.400837 3.410791 -0.178060 N -2.116807 -0.282511 -0.249068 O -3.124542 0.242981 -0.597355 O -1.937174 -1.424128 0.073328 Rotational constants (GHz): 1.7338400 0.7934300 0.6551500 Vibrational harmonic frequencies (cm-1): 40.0460 59.4031 82.6082 114.3747 143.0396 177.0451 220.7030 233.6773 287.4174 316.0524 363.5565 382.4105 431.7171 507.1425 549.5512 646.4633 712.6513 766.1661 794.5427 820.6794 911.4644 958.9489 979.2005 991.3562 1000.9786 1031.5202 1046.4534 1064.2456 1181.4325 1207.1399 1224.3049 1277.5199 1326.5067 1343.3403 1383.1048 1402.3401 1415.4394 1457.8699 1486.4741 1495.4874 1509.3576 1736.6717 1759.5897 3083.3387 3118.7508 3154.7926 3182.2736 3183.2178 3199.8160 3201.8864 3272.1017 Zero-point correction (Hartree): 0.141784 isoprene2NO31OO.hmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91119877 Electronic state : 2-A Cartesian coordinates (Angs): O 3.251379 -0.704606 0.181338 O 2.429237 -0.327625 -0.752772 C 1.084564 -0.778808 -0.517321 C 0.304674 0.308096 0.245911 H 0.671776 -0.959350 -1.502898 H 1.128574 -1.695047 0.068458 C 1.085251 0.777380 1.471596 C -0.034491 1.481711 -0.632767 O -0.879034 -0.264024 0.863811 H 1.970652 1.324244 1.157213 H 1.391954 -0.070999 2.081025 H 0.448521 1.441054 2.051911 C -1.147360 2.188985 -0.553536 H 0.745433 1.749297 -1.338098 H -1.932851 1.943315 0.151443 H -1.312281 3.039939 -1.198283 N -1.878384 -0.750043 0.031359 O -2.910155 -0.912269 0.600242 O -1.606291 -0.964768 -1.114316 Rotational constants (GHz): 1.8655500 0.7632900 0.6913500 Vibrational harmonic frequencies (cm-1): 39.3516 58.1034 88.6859 123.5729 130.1560 182.8710 247.3739 277.5895 289.5871 331.0982 341.8246 370.3758 392.0472 526.6844 557.5589 662.8727 697.3437 760.4122 789.1070 826.3506 924.0071 943.9344 979.2196 987.0637 998.7558 1032.7678 1036.7597 1063.0904 1137.1700 1219.9025 1227.8421 1281.9460 1322.9516 1333.0355 1382.2709 1409.4119 1417.1059 1455.3068 1485.1410 1490.2353 1502.6319 1740.0117 1763.6803 3083.0401 3116.4535 3165.3077 3166.5565 3175.0497 3178.6471 3204.0288 3257.0146 Zero-point correction (Hartree): 0.141641 isoprene2NO31OO.hmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91023801 Electronic state : 2-A Cartesian coordinates (Angs): O 3.370226 -1.007141 -0.459927 O 2.507559 -0.144869 -0.017253 C 1.175575 -0.700993 -0.006231 C 0.220593 0.453040 0.323365 H 1.000474 -1.142460 -0.980051 H 1.130609 -1.461857 0.773648 C 0.760304 1.269860 1.497160 C -0.025208 1.344418 -0.863952 O -1.019680 -0.055710 0.879053 H 1.651635 1.810092 1.190527 H 1.008825 0.617087 2.333290 H -0.001198 1.983101 1.803512 C -1.172757 1.939171 -1.136780 H 0.847905 1.506866 -1.487222 H -2.052472 1.795564 -0.520631 H -1.271359 2.589407 -1.993779 N -1.824916 -0.834748 0.057703 O -2.931783 -0.950045 0.477192 O -1.337702 -1.303176 -0.929638 Rotational constants (GHz): 1.7454600 0.7553600 0.6733600 Vibrational harmonic frequencies (cm-1): 45.0732 59.6433 70.1024 94.3213 126.2927 149.7056 236.9667 267.5381 282.7406 315.0192 355.5005 357.4816 382.3129 469.4238 548.0624 686.4089 702.0542 761.2458 798.8875 827.7151 922.3607 958.1780 984.9099 992.6880 1000.3914 1027.4882 1037.1045 1061.2656 1151.0431 1212.3444 1239.2245 1291.0335 1307.8720 1328.0709 1395.0979 1410.4559 1417.0030 1455.3151 1491.8330 1493.8919 1507.7534 1739.9693 1765.6544 3079.4844 3096.1712 3161.1865 3167.0128 3179.0443 3180.1489 3197.7400 3259.4535 Zero-point correction (Hartree): 0.141355 isoprene2NO31OO.hmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90886564 Electronic state : 2-A Cartesian coordinates (Angs): O 3.147309 -1.360538 -0.588593 O 2.372521 -0.466195 -0.056856 C 1.005642 -0.643762 -0.479297 C 0.168688 0.367762 0.314694 H 0.947239 -0.429907 -1.546214 H 0.728918 -1.672070 -0.272155 C 0.124921 0.056283 1.805207 C 0.733173 1.754026 0.107311 O -1.157248 0.451306 -0.271203 H 1.125014 0.193513 2.213790 H -0.192018 -0.963943 1.999266 H -0.546979 0.755046 2.300982 C 0.116511 2.775259 -0.461798 H 1.740921 1.864156 0.488612 H -0.887993 2.700343 -0.851932 H 0.617800 3.729110 -0.546753 N -2.002392 -0.639205 -0.191255 O -3.104605 -0.388919 -0.559016 O -1.559198 -1.680556 0.205229 Rotational constants (GHz): 1.5245700 0.8121900 0.6313900 Vibrational harmonic frequencies (cm-1): 35.9300 47.6960 59.3817 103.8126 127.2970 165.4293 195.8745 224.5566 290.5574 324.7205 354.3099 358.5735 414.7960 488.7172 520.1591 649.3815 724.2597 768.5241 810.8724 823.5544 908.6632 952.8215 983.4116 1002.0356 1006.9060 1042.3106 1050.8660 1060.5239 1177.0185 1202.9255 1238.7326 1293.9113 1295.5714 1339.1059 1389.4020 1403.6518 1416.2139 1457.7221 1491.3102 1501.4354 1511.9368 1736.9447 1761.2522 3083.2924 3100.2007 3155.0166 3182.6755 3182.9255 3184.5272 3203.4511 3273.0305 Zero-point correction (Hartree): 0.141425 isoprene2NO31OO.hmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90959996 Electronic state : 2-A Cartesian coordinates (Angs): O 3.682113 -0.272467 -0.592694 O 2.602506 -0.015277 0.079598 C 1.431556 -0.425374 -0.645310 C 0.224693 -0.136566 0.258272 H 1.372919 0.155858 -1.563343 H 1.518359 -1.488670 -0.864945 C 0.269139 -1.042293 1.481289 C 0.191534 1.331225 0.605395 O -0.830184 -0.492359 -0.672847 H 1.254317 -0.952874 1.937954 H 0.123490 -2.078385 1.176838 H -0.482671 -0.771557 2.213895 C -0.396680 2.259863 -0.127225 H 0.729083 1.594567 1.508376 H -0.936051 2.016474 -1.035087 H -0.366993 3.299477 0.164938 N -2.144880 -0.354065 -0.245126 O -2.927461 -0.541025 -1.122095 O -2.341942 -0.081068 0.900879 Rotational constants (GHz): 2.1451600 0.6638500 0.6339600 Vibrational harmonic frequencies (cm-1): 44.2798 57.9451 68.0271 114.4045 120.7412 130.2656 207.1499 261.4274 283.8372 309.3221 339.5532 373.5572 400.6141 498.8819 541.1544 625.6049 726.4172 783.0450 802.7882 820.4397 925.4751 950.0926 982.3186 994.8352 1000.2120 1031.4531 1046.6141 1064.1135 1167.3254 1194.9094 1262.5224 1286.7061 1295.9410 1331.8163 1385.0648 1406.4366 1418.7859 1453.5084 1489.6864 1498.7622 1514.4987 1736.5940 1767.0660 3080.4434 3095.5980 3149.4561 3163.7599 3166.0736 3193.7177 3194.0747 3259.0155 Zero-point correction (Hartree): 0.141284 isoprene2NO31OO.hpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91080565 Electronic state : 2-A Cartesian coordinates (Angs): O 3.155944 -0.578990 0.108980 O 2.014076 -1.041689 -0.307429 C 1.213530 -0.026843 -0.928867 C 0.275978 0.635304 0.084982 H 1.885427 0.727843 -1.333742 H 0.666618 -0.523560 -1.722117 C 1.069146 1.262360 1.229609 C -0.559951 1.689163 -0.596995 O -0.539636 -0.330686 0.796633 H 1.733659 2.027177 0.830937 H 1.664289 0.511454 1.744181 H 0.375109 1.722801 1.928634 C -1.793735 2.007741 -0.250091 H -0.055902 2.231195 -1.389956 H -2.317412 1.486257 0.542463 H -2.325940 2.800963 -0.754519 N -1.486572 -1.056790 0.087135 O -2.233093 -1.647748 0.799950 O -1.453497 -1.025007 -1.109091 Rotational constants (GHz): 1.5789800 0.9032500 0.7235800 Vibrational harmonic frequencies (cm-1): 33.6100 55.8489 61.3494 109.5747 138.8451 192.0124 238.7557 266.0447 295.4393 316.7403 332.7094 373.0653 423.1628 535.3626 580.5505 623.8446 686.1250 760.4449 813.1206 836.0786 926.3611 942.4072 956.0860 984.9651 996.6566 1021.9672 1030.8366 1060.4546 1168.8221 1197.8427 1255.1900 1263.1042 1324.8499 1338.3532 1385.1208 1410.6509 1418.7638 1454.1943 1479.9779 1485.6547 1502.7818 1739.4294 1762.8627 3081.8323 3115.8358 3163.3783 3165.4215 3172.1631 3178.4978 3202.9266 3258.3566 Zero-point correction (Hartree): 0.141516 isoprene2NO31OO.hppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91149142 Electronic state : 2-A Cartesian coordinates (Angs): O -2.434067 0.558862 -0.097113 O -2.211067 -0.718663 -0.213059 C -0.962397 -0.971834 -0.871477 C 0.205965 -0.883123 0.115561 H -1.030812 -1.998583 -1.228604 H -0.866356 -0.282563 -1.702708 C -0.003552 -1.874925 1.259788 C 1.507981 -1.180341 -0.583203 O 0.229577 0.375597 0.823786 H 0.028080 -2.889790 0.865672 H -0.963961 -1.703905 1.741483 H 0.797101 -1.757389 1.985952 C 2.665407 -0.616766 -0.290434 H 1.452318 -1.958761 -1.337176 H 2.747072 0.159294 0.460787 H 3.571513 -0.908911 -0.800939 N 0.359713 1.551616 0.090450 O 0.363650 2.516013 0.784789 O 0.460235 1.473346 -1.098281 Rotational constants (GHz): 1.3270200 1.2014000 0.8112300 Vibrational harmonic frequencies (cm-1): 48.7478 68.2626 88.4050 114.7072 145.6912 198.1195 243.8163 257.1572 296.3001 307.1589 345.3227 395.5719 408.0981 522.5167 561.6384 639.6096 689.4689 761.2826 813.6878 833.3271 922.3332 939.7799 978.5963 989.4272 1000.6005 1007.2772 1027.0617 1058.5402 1175.9942 1196.0796 1249.4742 1260.3982 1321.6533 1337.5762 1383.5776 1410.1646 1416.1936 1453.5387 1481.2405 1491.7403 1502.6302 1742.0444 1771.2843 3079.7510 3112.9693 3159.8117 3166.0910 3172.7549 3175.0843 3194.7316 3258.3342 Zero-point correction (Hartree): 0.141646 isoprene2NO31OO.hptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90983290 Electronic state : 2-A Cartesian coordinates (Angs): O 3.233908 -0.775133 -0.386113 O 2.152970 -0.398763 0.225559 C 1.294988 0.347634 -0.654761 C 0.078498 0.803665 0.144462 H 1.843810 1.227203 -0.992627 H 1.043572 -0.282612 -1.500462 C 0.518984 1.691896 1.308273 C -0.879860 1.555429 -0.743507 O -0.571649 -0.287107 0.844088 H 0.979379 2.595753 0.911798 H 1.235400 1.169000 1.938041 H -0.352252 1.971612 1.895439 C -2.192301 1.556842 -0.596774 H -0.412343 2.159835 -1.513561 H -2.682171 0.965162 0.167424 H -2.823356 2.147867 -1.244325 N -1.160163 -1.298508 0.096199 O -1.827898 -2.024346 0.760831 O -0.941425 -1.339283 -1.079525 Rotational constants (GHz): 1.4404800 0.9340600 0.7196600 Vibrational harmonic frequencies (cm-1): 34.9018 50.1451 57.6668 76.8381 133.8303 168.9127 228.5361 254.4441 293.1675 309.6502 356.0516 373.0304 409.2762 455.2468 548.1623 661.9688 690.7524 761.5391 815.2863 846.7001 924.3466 941.4120 977.9347 989.3157 1000.3952 1027.5502 1048.0926 1060.4255 1151.2760 1206.1930 1264.0010 1279.0280 1295.3441 1329.6457 1393.4804 1409.4116 1418.0536 1454.6172 1486.7556 1497.4714 1504.2521 1740.4098 1764.7655 3080.4054 3097.2688 3160.6842 3166.3558 3173.6569 3178.2344 3185.6101 3258.7485 Zero-point correction (Hartree): 0.141226 isoprene2NO31OO.hptpp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90693733 Electronic state : 2-A Cartesian coordinates (Angs): O -3.263069 0.114677 -0.561147 O -2.132292 0.228125 0.062872 C -1.100293 -0.509877 -0.620905 C 0.145142 -0.688194 0.259260 H -1.532278 -1.479278 -0.859755 H -0.852677 0.010528 -1.545042 C -0.139751 -0.545208 1.750092 C 0.693640 -2.068897 -0.020396 O 1.235260 0.183394 -0.143972 H -0.889713 -1.280015 2.041029 H -0.522239 0.441277 1.992374 H 0.776927 -0.742469 2.302421 C 1.842967 -2.364899 -0.601176 H 0.028687 -2.858278 0.313642 H 2.529048 -1.602764 -0.940458 H 2.126553 -3.397881 -0.745324 N 1.037192 1.549033 -0.092554 O -0.066268 1.948752 0.144918 O 2.029509 2.166064 -0.316704 Rotational constants (GHz): 1.2647600 1.0132400 0.6703100 Vibrational harmonic frequencies (cm-1): 37.7062 67.5777 76.9889 117.2312 125.7800 175.6976 221.6630 264.9872 279.8494 333.5572 345.0203 386.3739 414.1336 492.8723 520.1470 641.8856 715.5314 772.2342 815.3185 828.4671 903.7394 959.0690 977.5138 1000.6445 1007.3802 1030.2346 1044.5440 1054.5710 1163.7021 1228.4499 1230.4753 1281.0956 1301.6183 1336.5340 1401.2323 1405.8223 1420.9199 1454.0432 1483.8292 1490.0404 1508.3411 1738.1558 1762.7474 3082.1001 3098.9338 3154.2128 3156.6141 3174.7136 3186.9882 3188.5782 3274.2554 Zero-point correction (Hartree): 0.141552 isoprene2NO31OO.htmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91101387 Electronic state : 2-A Cartesian coordinates (Angs): O -0.552790 2.204194 0.270133 O 0.613031 2.004067 -0.272812 C 0.579492 0.887662 -1.170519 C 0.705021 -0.439014 -0.414919 H -0.333414 0.944554 -1.754636 H 1.452543 1.003897 -1.811095 C 0.661235 -1.610525 -1.392703 C 2.015287 -0.459447 0.335408 O -0.286790 -0.553832 0.631233 H 1.569179 -1.602620 -1.994952 H -0.200421 -1.561572 -2.050956 H 0.637456 -2.541434 -0.828628 C 2.174854 -0.506274 1.645617 H 2.879115 -0.431372 -0.320629 H 1.335289 -0.529022 2.324863 H 3.168335 -0.519302 2.071148 N -1.628579 -0.496956 0.301691 O -2.331058 -0.499127 1.258631 O -1.932815 -0.470158 -0.857717 Rotational constants (GHz): 1.3739600 1.0321800 0.8991300 Vibrational harmonic frequencies (cm-1): 61.0588 66.7075 89.3929 122.6946 157.6238 176.0231 216.8914 241.0655 279.8565 322.3324 362.0852 398.4362 472.2340 507.5431 577.3884 590.4039 717.8860 770.0380 808.8077 822.6469 905.0613 937.9989 983.2083 1002.7831 1006.3555 1030.2349 1041.8538 1052.1513 1162.9653 1214.5344 1226.4716 1267.9252 1333.0597 1338.2051 1382.4850 1404.2482 1416.1116 1453.1927 1481.2758 1491.7215 1507.9229 1740.6632 1768.0009 3081.1616 3111.5724 3150.9859 3170.8596 3183.4370 3185.9234 3186.2010 3272.6361 Zero-point correction (Hartree): 0.141821 isoprene2NO31OO.lctpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90602832 Electronic state : 2-A Cartesian coordinates (Angs): O -1.006440 3.073796 -0.303003 O -0.569849 1.975320 0.229237 C -0.737695 0.872011 -0.680979 C -0.506318 -0.476414 0.019367 H -1.764397 0.927485 -1.037073 H -0.053702 1.006795 -1.518037 C -0.658905 -0.406883 1.526562 C -1.429330 -1.476297 -0.641313 O 0.785060 -1.070097 -0.341013 H -1.649549 -0.028187 1.774783 H 0.072249 0.267661 1.960018 H -0.540261 -1.403063 1.947401 C -2.407060 -2.131622 -0.042474 H -1.244359 -1.616486 -1.701287 H -2.618971 -2.022533 1.012286 H -3.036804 -2.808234 -0.602533 N 1.939307 -0.365796 -0.049140 O 2.928334 -0.990324 -0.264867 O 1.824957 0.755350 0.357326 Rotational constants (GHz): 1.1746100 1.0605300 0.6496100 Vibrational harmonic frequencies (cm-1): 37.0408 65.5335 86.8324 120.8559 133.6898 190.9881 205.1678 291.6383 305.4854 327.6967 344.9322 384.0253 399.7517 461.8643 566.1073 598.4740 716.3625 769.0765 814.4823 826.2217 899.3174 952.8346 965.1616 996.1241 999.6110 1036.4323 1044.4437 1054.3024 1141.7838 1217.1238 1272.5098 1279.8109 1304.3859 1337.6472 1401.3656 1404.0581 1422.5891 1452.8163 1486.4626 1499.7915 1506.8026 1743.9031 1761.0623 3087.3795 3095.2582 3154.5621 3159.9046 3171.7502 3185.0744 3191.0048 3265.7429 Zero-point correction (Hartree): 0.141559 isoprene2NO31OO.llpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90732939 Electronic state : 2-A Cartesian coordinates (Angs): O 2.417947 -1.519094 -0.253198 O 1.195684 -1.738103 0.132426 C 0.764761 -0.736459 1.063229 C 0.261293 0.570415 0.416750 H -0.027584 -1.194238 1.652217 H 1.623385 -0.516051 1.693231 C 0.629861 1.720871 1.341107 C 0.728899 0.751143 -1.005012 O -1.206364 0.653284 0.475559 H 1.711830 1.831170 1.367318 H 0.271005 1.510363 2.347853 H 0.175999 2.647257 0.998179 C 1.363556 1.820837 -1.453467 H 0.518087 -0.071390 -1.674601 H 1.615908 2.662344 -0.822810 H 1.663599 1.882377 -2.490172 N -1.942295 -0.305919 -0.187878 O -3.110041 -0.077767 -0.190420 O -1.353024 -1.239725 -0.655830 Rotational constants (GHz): 1.4605800 0.9345100 0.7610200 Vibrational harmonic frequencies (cm-1): 61.3629 69.1619 77.9382 111.3512 143.3875 199.9530 259.0100 310.9304 320.7502 330.7382 355.6355 392.8175 416.5800 516.1765 575.3077 603.0036 726.9836 767.0513 776.8650 823.2669 919.8338 954.9459 964.9582 989.9723 1005.0891 1008.2432 1056.9958 1069.7574 1153.3068 1215.4023 1243.5114 1273.6374 1334.7626 1348.3941 1402.7080 1410.0126 1412.8173 1457.0023 1472.0821 1497.0160 1511.0969 1736.7303 1757.7007 3080.5832 3105.0686 3156.4940 3167.2761 3174.7417 3178.8297 3216.5427 3262.0009 Zero-point correction (Hartree): 0.142102 isoprene2NO31OO.llppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90954666 Electronic state : 2-A Cartesian coordinates (Angs): O 2.625351 -1.414271 0.332455 O 1.983011 -1.145898 -0.764132 C 0.564586 -1.071437 -0.541690 C 0.189853 0.296288 0.070935 H 0.119131 -1.171849 -1.530322 H 0.286383 -1.902405 0.096108 C 0.272328 0.308454 1.583211 C 1.007222 1.374717 -0.598859 O -1.154042 0.686783 -0.378040 H 1.294754 0.087205 1.884031 H -0.374387 -0.453314 2.009531 H -0.013299 1.286725 1.965103 C 1.854462 2.181115 0.012947 H 0.862786 1.441803 -1.671623 H 2.031308 2.136678 1.078759 H 2.414067 2.916324 -0.547675 N -2.218964 -0.135338 -0.069180 O -3.272155 0.354221 -0.321703 O -1.984504 -1.221913 0.386555 Rotational constants (GHz): 1.8200000 0.7863800 0.6536300 Vibrational harmonic frequencies (cm-1): 26.6367 61.2260 81.1374 115.3506 146.6683 184.2198 251.2047 276.0629 301.8148 319.0057 345.6145 375.0514 439.9755 492.6256 556.0827 613.1934 724.4417 767.9526 784.2484 820.1847 923.7625 953.2123 960.8970 993.3223 999.4334 1008.4498 1040.4847 1063.1034 1134.4348 1221.1865 1239.9772 1285.9245 1334.5663 1354.9175 1387.0489 1403.0551 1416.4066 1454.1508 1479.6376 1500.8885 1508.4324 1747.0222 1756.3144 3087.8376 3112.3199 3165.4921 3176.3585 3177.5023 3187.2158 3197.7573 3265.1265 Zero-point correction (Hartree): 0.141745 isoprene2NO31OO.lltmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90606120 Electronic state : 2-A Cartesian coordinates (Angs): O 2.448379 -2.088969 0.056147 O 1.565969 -1.218572 -0.322865 C 1.039888 -0.508799 0.813738 C 0.180139 0.691198 0.394473 H 0.467167 -1.208443 1.421648 H 1.902924 -0.159794 1.377376 C 0.371957 1.790137 1.429993 C 0.441519 1.134455 -1.023903 O -1.252297 0.418622 0.577633 H 1.398819 2.147364 1.400781 H 0.165590 1.394145 2.423390 H -0.306655 2.616963 1.235718 C 0.869319 2.338281 -1.365365 H 0.270403 0.385951 -1.784963 H 1.072655 3.117337 -0.643414 H 1.036883 2.582720 -2.404994 N -1.821681 -0.620348 -0.130490 O -3.001982 -0.681232 0.003949 O -1.094188 -1.330529 -0.765580 Rotational constants (GHz): 1.2480300 0.9836200 0.7206800 Vibrational harmonic frequencies (cm-1): 39.9763 60.5850 72.9169 128.1573 138.4340 194.9241 208.7134 303.2388 317.5352 330.8048 354.4748 373.1805 408.8245 460.2841 556.7026 599.4078 750.3218 767.8201 797.4613 821.9998 917.6977 954.5637 977.2300 986.6020 1003.9962 1038.6181 1056.1599 1064.8124 1142.4941 1226.6546 1267.2966 1278.2834 1303.2777 1345.0420 1404.1765 1412.6574 1414.1489 1458.2835 1483.7045 1499.3715 1509.6134 1736.3688 1760.1480 3081.6290 3094.3315 3152.2970 3158.1674 3174.7851 3180.4484 3221.1295 3263.5939 Zero-point correction (Hartree): 0.141824 isoprene2NO31OO.lmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91141215 Electronic state : 2-A Cartesian coordinates (Angs): O 3.135192 -0.251866 -0.698831 O 2.501391 -0.806511 0.294573 C 1.191984 -1.238663 -0.082854 C 0.161960 -0.128313 0.215625 H 1.200040 -1.492314 -1.139863 H 0.974656 -2.114321 0.526544 C 0.138260 0.171821 1.702942 C 0.415780 1.046726 -0.682910 O -1.033221 -0.850506 -0.212781 H 1.150263 0.397933 2.035644 H -0.209488 -0.707931 2.243379 H -0.506488 1.014420 1.930457 C 0.920578 2.201828 -0.289361 H 0.215849 0.861343 -1.733519 H 1.142867 2.408509 0.749017 H 1.134558 2.984063 -1.003361 N -2.243970 -0.177376 -0.172234 O -3.148511 -0.840147 -0.570923 O -2.250580 0.945223 0.240049 Rotational constants (GHz): 2.0981200 0.7235300 0.6445300 Vibrational harmonic frequencies (cm-1): 57.8058 73.5287 87.6777 99.5951 121.1133 161.0621 249.4834 273.1678 293.1287 319.5900 331.7106 408.1720 440.2624 492.0135 555.7810 627.3284 733.0168 757.4629 794.9130 818.2575 915.5404 958.7947 963.4083 986.5484 994.3100 1027.8651 1037.0790 1068.8197 1139.4546 1212.7157 1234.8044 1288.6660 1327.4757 1344.6748 1373.8495 1402.7390 1416.2533 1455.3148 1483.3709 1498.0222 1515.1021 1742.0279 1763.0784 3082.4904 3104.6119 3151.9103 3169.8527 3175.4359 3182.2941 3187.0301 3264.9335 Zero-point correction (Hartree): 0.141619 isoprene2NO31OO.lmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91125296 Electronic state : 2-A Cartesian coordinates (Angs): O 3.163668 -0.846112 0.514590 O 2.547820 -0.375051 -0.529753 C 1.238880 -0.935642 -0.678748 C 0.187671 -0.029930 -0.004672 H 1.053521 -0.987958 -1.749792 H 1.236476 -1.927958 -0.233796 C 0.414173 0.047137 1.492517 C 0.141820 1.288609 -0.724496 O -0.991394 -0.829460 -0.329196 H 1.421565 0.407540 1.691071 H 0.325116 -0.947935 1.926016 H -0.298740 0.719015 1.960127 C 0.663281 2.414429 -0.272806 H -0.306877 1.246133 -1.712394 H 1.123079 2.483616 0.703880 H 0.647150 3.311991 -0.874271 N -2.233410 -0.319115 0.013570 O -3.126387 -1.038119 -0.305402 O -2.274004 0.741460 0.565186 Rotational constants (GHz): 2.0056200 0.7263000 0.6324200 Vibrational harmonic frequencies (cm-1): 58.0144 63.3825 84.2254 106.3651 120.0163 156.3902 247.4931 264.6731 297.9600 309.1434 346.3031 409.3821 435.4295 484.1008 553.7529 633.7395 732.1481 757.2148 792.3736 817.7326 921.4453 947.0807 959.0298 988.6347 992.1805 1030.4323 1038.7059 1066.1919 1137.7844 1218.6983 1235.1640 1293.1914 1327.4023 1345.2673 1373.4947 1402.5146 1418.8163 1454.6623 1481.8611 1492.8883 1512.3538 1743.7663 1762.0793 3087.9794 3105.4193 3159.6158 3165.2934 3174.8860 3182.2894 3185.2102 3265.4238 Zero-point correction (Hartree): 0.141564 isoprene2NO31OO.lmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91018575 Electronic state : 2-A Cartesian coordinates (Angs): O 3.563939 -0.938943 -0.230879 O 2.527505 -0.221162 0.076698 C 1.310069 -0.919002 -0.227122 C 0.144854 0.011473 0.139325 H 1.305211 -1.159598 -1.288641 H 1.279509 -1.831456 0.366779 C 0.172918 0.335379 1.622169 C 0.145786 1.195040 -0.788023 O -0.949720 -0.895370 -0.195003 H 1.146261 0.748897 1.880049 H 0.031004 -0.581372 2.193402 H -0.598039 1.051844 1.886387 C 0.525651 2.415347 -0.457188 H -0.136232 0.962352 -1.810438 H 0.820521 2.671623 0.551597 H 0.556175 3.204590 -1.194611 N -2.243460 -0.409194 -0.088467 O -3.060733 -1.212088 -0.409296 O -2.392974 0.713569 0.295953 Rotational constants (GHz): 2.0026800 0.6929300 0.5961000 Vibrational harmonic frequencies (cm-1): 45.0495 57.7690 79.2727 107.4506 121.2384 127.4880 235.0399 259.1617 295.2980 306.3935 327.1268 391.8815 419.0144 444.2426 543.0330 627.5516 728.5058 790.0182 793.3745 817.7985 921.2697 951.2123 970.1844 988.4219 994.1741 1036.5805 1046.4099 1072.1979 1147.6852 1202.8479 1245.6478 1294.9753 1323.5568 1332.7807 1384.2020 1402.7715 1414.4038 1454.7429 1492.5599 1501.3443 1514.0303 1745.0755 1763.9510 3083.9385 3094.9372 3154.5665 3159.1697 3164.6305 3181.0923 3187.0804 3263.9661 Zero-point correction (Hartree): 0.141263 isoprene2NO31OO.lpmtt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04385091 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93348481 T1 diagnostic: 0.024563 E(MP2/Aug-CC-pVTZ) (Hartree): -624.89815664 E(MP3/Aug-CC-pVTZ) (Hartree): -624.90933870 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90594558 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91493846 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.67955655 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67042534 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91212727 Electronic state : 2-A Cartesian coordinates (Angs): O 3.037329 -0.913555 0.530606 O 2.146094 -1.172076 -0.380241 C 1.516703 0.024419 -0.862220 C 0.242834 0.355884 -0.075463 H 2.225452 0.843170 -0.768249 H 1.273803 -0.170022 -1.905207 C 0.516230 0.420435 1.416814 C -0.320691 1.612011 -0.687399 O -0.592099 -0.790081 -0.422436 H 1.372322 1.067797 1.600666 H 0.767751 -0.571333 1.787110 H -0.346084 0.804951 1.952035 C -0.200319 2.821776 -0.170684 H -0.801944 1.468788 -1.649811 H 0.269521 2.992617 0.788988 H -0.581688 3.687352 -0.693247 N -1.897544 -0.793269 0.035815 O -2.492823 -1.774017 -0.279315 O -2.276610 0.152532 0.665225 Rotational constants (GHz): 1.4986600 0.8746200 0.6603300 Vibrational harmonic frequencies (cm-1): 57.0657 65.8567 85.5813 102.9891 125.3506 192.2809 231.2968 260.1859 301.7674 302.7999 346.7072 405.5788 442.6006 508.7802 577.1317 614.4352 685.5503 770.9235 808.6947 819.2326 927.7086 950.7552 963.3865 976.4351 991.8138 1008.7037 1041.1737 1071.7718 1165.5017 1211.9865 1238.1179 1282.1360 1320.3758 1338.9164 1386.8909 1404.0841 1419.1559 1451.8666 1468.3250 1493.7439 1509.7509 1738.8040 1760.2896 3088.6189 3108.7779 3158.5923 3168.8874 3179.5140 3180.6025 3187.1339 3262.9710 Zero-point correction (Hartree): 0.141615 isoprene2NO31OO.lppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91164190 Electronic state : 2-A Cartesian coordinates (Angs): O 1.917850 1.557705 -0.166691 O 0.741060 2.107616 -0.253443 C -0.203888 1.224463 -0.874857 C -0.779117 0.226150 0.135065 H -1.014876 1.863316 -1.220670 H 0.283967 0.737498 -1.712703 C -1.422031 0.968542 1.295959 C -1.718182 -0.712537 -0.584953 O 0.283970 -0.496022 0.832578 H -2.243561 1.582435 0.931476 H -0.684463 1.609857 1.771788 H -1.799607 0.261817 2.031261 C -2.992821 -0.883566 -0.273705 H -1.293722 -1.249349 -1.422234 H -3.469706 -0.371686 0.550994 H -3.609227 -1.560962 -0.848457 N 1.193853 -1.242251 0.107031 O 2.059038 -1.691629 0.784242 O 1.019390 -1.367104 -1.073653 Rotational constants (GHz): 1.3999800 1.0635500 0.7729000 Vibrational harmonic frequencies (cm-1): 52.4997 70.4964 91.7148 119.3561 183.3892 202.0201 247.0706 297.7335 314.3405 321.6564 353.6865 372.3540 435.4619 503.4177 580.8835 610.1405 703.0827 764.5069 815.5897 828.2962 922.0040 946.9864 969.6088 985.1896 1002.3434 1010.0412 1056.5926 1072.1019 1157.2239 1202.2743 1238.3533 1287.3618 1327.7673 1356.8479 1384.6969 1407.0686 1420.8557 1456.5637 1482.8009 1498.7106 1510.9514 1733.5289 1764.6741 3085.9052 3114.9600 3165.4915 3173.4109 3178.7529 3190.4675 3217.9870 3262.1327 Zero-point correction (Hartree): 0.142275 isoprene2NO31OO.lpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90487175 Electronic state : 2-A Cartesian coordinates (Angs): O 1.799225 1.654798 -0.527430 O 0.742526 1.967351 0.162617 C -0.453059 1.451603 -0.439908 C -0.831303 0.051483 0.047164 H -1.243631 2.142948 -0.151241 H -0.308968 1.457836 -1.518562 C -1.017379 -0.012530 1.552443 C -2.075433 -0.330533 -0.728550 O 0.100802 -0.929911 -0.509485 H -1.912376 0.553219 1.806510 H -0.177303 0.419789 2.081240 H -1.152606 -1.044092 1.872466 C -3.277759 -0.544310 -0.223914 H -1.911591 -0.424692 -1.796511 H -3.490695 -0.480924 0.833976 H -4.102179 -0.803405 -0.873357 N 1.374422 -1.109773 0.026139 O 2.058290 -1.781896 -0.675556 O 1.625156 -0.628660 1.089741 Rotational constants (GHz): 1.5538800 0.9513600 0.7510400 Vibrational harmonic frequencies (cm-1): 47.2978 70.3640 73.1606 112.5011 130.7873 200.6298 228.5928 245.6285 294.3360 324.7645 382.8637 395.8211 421.6120 508.9484 578.6584 602.1149 685.4481 761.2085 807.2797 826.8530 898.4420 941.4716 948.0155 995.6364 1001.3687 1012.9522 1047.7421 1069.8164 1156.2292 1204.9251 1241.5278 1286.2431 1328.3925 1354.1320 1391.3368 1407.0145 1422.2593 1452.4114 1466.6127 1498.9237 1513.6416 1742.5393 1772.6448 3089.4376 3098.9178 3157.5835 3165.3955 3177.0083 3187.9376 3206.2585 3265.3305 Zero-point correction (Hartree): 0.141704 isoprene2NO31OO.lpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91042496 Electronic state : 2-A Cartesian coordinates (Angs): O 2.790062 -1.274641 -0.298137 O 2.454874 -0.189203 0.334833 C 1.587819 0.650706 -0.442421 C 0.141609 0.565453 0.057214 H 1.940562 1.671155 -0.304552 H 1.668071 0.344189 -1.482782 C 0.075352 0.829803 1.552407 C -0.667712 1.497526 -0.805392 O -0.176767 -0.820113 -0.259103 H 0.590985 1.762815 1.777210 H 0.583304 0.029105 2.085654 H -0.952469 0.905785 1.892164 C -1.065462 2.705023 -0.445920 H -0.863857 1.127404 -1.806766 H -0.889829 3.096366 0.547511 H -1.596044 3.342156 -1.138926 N -1.471916 -1.247789 -0.022532 O -1.633147 -2.395281 -0.289222 O -2.260890 -0.450201 0.398239 Rotational constants (GHz): 1.3228900 0.9983000 0.6718400 Vibrational harmonic frequencies (cm-1): 42.1734 58.4178 77.6379 86.4906 102.7822 182.5428 228.5123 235.9337 300.0088 318.2025 344.5145 406.2286 448.6439 520.1149 548.4714 613.5583 685.2611 771.8017 809.0898 819.1966 922.7656 955.6220 970.8482 977.7587 990.0194 1006.5873 1041.9037 1074.3773 1163.0558 1214.4249 1235.7389 1284.0812 1320.1209 1341.2605 1383.6253 1403.3356 1415.9286 1453.2113 1469.7641 1497.7386 1510.9559 1740.1432 1760.1719 3087.1655 3105.7792 3156.3575 3168.7064 3175.6135 3179.5392 3191.0650 3261.7302 Zero-point correction (Hartree): 0.141381 isoprene2NO31OO.lptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90963874 Electronic state : 2-A Cartesian coordinates (Angs): O -3.124807 -0.799919 -0.403483 O -2.009590 -0.568230 0.218343 C -0.878881 -0.876666 -0.617432 C 0.393610 -0.617425 0.183171 H -0.921933 -1.935477 -0.872022 H -0.949126 -0.274332 -1.516852 C 0.431760 -1.512195 1.412245 C 1.588210 -0.772723 -0.726552 O 0.377655 0.706303 0.816596 H 0.428967 -2.556254 1.104971 H -0.443601 -1.323016 2.028421 H 1.325674 -1.310934 1.997847 C 2.575351 -1.631099 -0.529401 H 1.593578 -0.139254 -1.603629 H 2.615645 -2.291537 0.326026 H 3.391001 -1.698007 -1.235914 N 0.297158 1.839409 0.035174 O 0.342247 2.841281 0.672189 O 0.191920 1.709766 -1.154552 Rotational constants (GHz): 1.1454900 1.0582900 0.6989600 Vibrational harmonic frequencies (cm-1): 36.4219 53.8600 66.9042 76.5468 164.0753 176.9163 238.4961 292.6276 307.9613 323.5463 353.7154 384.3428 413.2791 450.6902 552.5871 605.7152 728.6426 766.1130 818.5323 839.1607 920.8538 948.8885 974.5131 986.9995 1010.5234 1040.6844 1055.9083 1065.3316 1144.9078 1209.3713 1246.2518 1290.5709 1311.5081 1351.3565 1391.2715 1406.1937 1420.6036 1456.9750 1494.6186 1501.1224 1510.8834 1734.8012 1757.4726 3087.8097 3104.4955 3168.0824 3174.7614 3178.6165 3185.9761 3211.4538 3262.3374 Zero-point correction (Hartree): 0.141828 isoprene2NO31OO.lptpp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90602821 Electronic state : 2-A Cartesian coordinates (Angs): O -0.993090 3.077836 -0.303434 O -0.563450 1.977152 0.229872 C -0.735053 0.874680 -0.680665 C -0.508254 -0.474687 0.019346 H -1.761586 0.933713 -1.036705 H -0.050643 1.007427 -1.517693 C -0.660527 -0.405027 1.526574 C -1.434695 -1.471276 -0.641502 O 0.781059 -1.072703 -0.341252 H -1.649891 -0.023106 1.774952 H 0.072891 0.266959 1.960170 H -0.545193 -1.401710 1.947149 C -2.414498 -2.123532 -0.042714 H -1.250308 -1.611800 -1.701534 H -2.625863 -2.014084 1.012118 H -3.046534 -2.797927 -0.602865 N 1.937749 -0.372467 -0.049154 O 1.827267 0.749003 0.357471 O 2.924596 -1.000432 -0.264876 Rotational constants (GHz): 1.1742200 1.0609100 0.6496500 Vibrational harmonic frequencies (cm-1): 35.6423 65.4783 86.5907 120.8450 133.4985 190.9344 205.0159 291.1715 305.1272 327.6712 344.9307 383.9622 399.7629 461.7441 566.0900 598.4696 716.3362 769.0723 814.5095 826.2652 899.2688 952.8105 965.1019 996.0730 999.6182 1036.3848 1044.4348 1054.3523 1141.7555 1217.0978 1272.5306 1279.8477 1304.2463 1337.6725 1401.3231 1404.0643 1422.5567 1452.7903 1486.4472 1499.7672 1506.5342 1743.8923 1761.1275 3087.4047 3095.2370 3154.4887 3159.9191 3171.7205 3185.0464 3191.0913 3265.7107 Zero-point correction (Hartree): 0.141550 isoprene2NO31OO.lpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91100468 Electronic state : 2-A Cartesian coordinates (Angs): O 3.450873 -0.945790 -0.168993 O 2.237382 -0.771805 0.255720 C 1.573418 0.255405 -0.502666 C 0.159355 0.438163 0.040742 H 2.132645 1.181580 -0.383546 H 1.562054 -0.049844 -1.547702 C 0.183136 0.659150 1.544976 C -0.475728 1.540791 -0.766726 O -0.436936 -0.846944 -0.309686 H 0.905462 1.439794 1.781586 H 0.501916 -0.253643 2.043204 H -0.793141 0.958146 1.912312 C -0.630487 2.785327 -0.352370 H -0.759625 1.254895 -1.774606 H -0.360899 3.095828 0.648568 H -1.045765 3.538867 -1.006116 N -1.784560 -1.018533 -0.046399 O -2.180756 -2.095158 -0.360657 O -2.384173 -0.103916 0.442036 Rotational constants (GHz): 1.4672200 0.8417100 0.6229000 Vibrational harmonic frequencies (cm-1): 54.7494 59.7598 79.7335 95.0700 122.8099 180.1305 213.2025 243.7291 299.1274 313.0972 349.8415 383.6178 424.4730 465.8786 555.5097 612.7731 702.4670 779.5425 816.5244 819.9567 920.1535 964.3163 973.9344 979.0190 991.7893 1034.9649 1046.2063 1062.7130 1156.5698 1222.5142 1246.8297 1289.2564 1301.6415 1333.3350 1394.6565 1402.9801 1417.4851 1452.6740 1484.4477 1497.5543 1510.7945 1740.9296 1760.7329 3086.7802 3099.6971 3156.7191 3163.6588 3169.6227 3180.4159 3190.7867 3262.8122 Zero-point correction (Hartree): 0.141401 isoprene2NO31OO.ltptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91095298 Electronic state : 2-A Cartesian coordinates (Angs): O 2.873490 -0.794796 -0.794755 O 1.948736 -1.383541 -0.094496 C 1.444273 -0.533258 0.943010 C 0.215873 0.264161 0.487072 H 1.168852 -1.198694 1.759704 H 2.236861 0.151138 1.235095 C -0.229935 1.131079 1.653758 C 0.514201 0.997960 -0.791176 O -0.725647 -0.826495 0.246581 H 0.597672 1.761123 1.977019 H -0.524265 0.495668 2.488082 H -1.064139 1.766504 1.374798 C 0.670276 2.305739 -0.890400 H 0.650606 0.360567 -1.657620 H 0.540409 2.970397 -0.046665 H 0.932979 2.758979 -1.835428 N -1.978233 -0.504200 -0.246634 O -2.647618 -1.464528 -0.459541 O -2.246395 0.653064 -0.395555 Rotational constants (GHz): 1.5798000 0.8459600 0.7126000 Vibrational harmonic frequencies (cm-1): 55.7485 66.2063 87.0029 107.4578 119.2880 196.9268 224.2133 257.1466 287.8410 305.3427 364.1488 413.1452 423.3166 507.5985 559.8978 622.8246 700.9299 783.1470 784.8460 819.4743 911.6085 939.3674 975.0795 986.0242 992.3157 1019.8203 1046.6984 1063.0616 1162.5252 1224.2375 1232.2770 1278.8654 1327.0070 1340.2684 1391.8413 1402.1688 1412.3603 1454.9953 1464.0879 1494.7679 1514.2663 1742.2139 1760.8748 3080.8841 3102.3337 3148.7761 3175.0518 3177.0550 3186.3373 3187.7520 3263.2965 Zero-point correction (Hartree): 0.141576 isoprene2NO31OO.lttpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90896604 Electronic state : 2-A Cartesian coordinates (Angs): O -0.623663 3.097311 -0.028091 O -0.533708 1.857571 -0.401052 C -0.627922 0.970659 0.727659 C -0.536883 -0.465919 0.217056 H 0.162822 1.225361 1.425594 H -1.604080 1.113684 1.190418 C -0.512937 -1.438450 1.381506 C -1.665048 -0.712230 -0.759532 O 0.611275 -0.659858 -0.671403 H -1.435530 -1.341245 1.952239 H 0.322933 -1.236519 2.043675 H -0.441558 -2.457840 1.007115 C -2.665106 -1.555587 -0.574127 H -1.612537 -0.109361 -1.658032 H -2.749996 -2.178649 0.305781 H -3.446193 -1.648287 -1.315464 N 1.889446 -0.426602 -0.200876 O 2.725071 -0.656671 -1.013161 O 2.024199 -0.034823 0.926136 Rotational constants (GHz): 1.2187000 0.9958300 0.6962400 Vibrational harmonic frequencies (cm-1): 36.7306 58.5626 62.0458 78.6048 157.0480 174.5159 230.8843 255.9463 322.7276 332.7210 348.6929 376.7401 419.1667 454.9201 555.6158 612.6791 713.8416 765.2780 817.2506 831.3792 904.7626 952.3124 970.2561 994.8861 999.6604 1032.8734 1050.1894 1064.4078 1148.1983 1226.8408 1242.7988 1290.4477 1306.7885 1338.4350 1390.3434 1410.5872 1418.3555 1455.0909 1493.4392 1505.0848 1512.5840 1742.2721 1758.5064 3085.9460 3103.5321 3156.9455 3178.7454 3182.4469 3185.9685 3199.6682 3262.5291 Zero-point correction (Hartree): 0.141634 isoprene2NO31OO.mpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91138784 Electronic state : 2-A Cartesian coordinates (Angs): O 2.775147 -1.357048 -0.224339 O 1.555731 -1.374425 -0.675430 C 1.030326 -0.051272 -0.859355 C 0.292278 0.418969 0.391130 H 1.869618 0.608571 -1.063527 H 0.363913 -0.107213 -1.714425 C 1.186227 0.368018 1.627150 C -0.279294 1.803450 0.235290 O -0.753259 -0.528876 0.760677 H 2.065838 0.984216 1.453315 H 1.497821 -0.653540 1.833264 H 0.641014 0.756448 2.484974 C 0.208339 2.767128 -0.526106 H -1.132144 1.996858 0.878232 H 1.059270 2.628408 -1.179377 H -0.240301 3.750023 -0.519140 N -1.856491 -0.645175 -0.067710 O -2.673422 -1.397067 0.356543 O -1.873802 -0.003248 -1.080950 Rotational constants (GHz): 1.3823600 0.9400800 0.7245300 Vibrational harmonic frequencies (cm-1): 41.4945 52.0589 80.9155 111.5649 154.5792 187.5436 230.9439 281.1163 286.1090 313.8267 334.0441 391.4791 449.0947 504.8965 580.8575 613.2771 693.2972 765.1958 816.4820 820.5795 926.2540 944.1392 948.6454 975.8494 985.7506 1026.2383 1044.1602 1069.0693 1162.1867 1217.0695 1261.0659 1262.3539 1332.6104 1335.2775 1387.8637 1406.9642 1417.0735 1462.9864 1478.6165 1486.7252 1505.6447 1740.6442 1759.4721 3083.2310 3124.4303 3165.2289 3168.8287 3172.0434 3180.9437 3194.7244 3261.0037 Zero-point correction (Hartree): 0.141694 isoprene2NO31OO.mppmt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04427358 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93382274 T1 diagnostic: 0.024440 E(MP2/Aug-CC-pVTZ) (Hartree): -624.89837510 E(MP3/Aug-CC-pVTZ) (Hartree): -624.90964813 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90601229 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91513893 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.67928020 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67032712 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91221301 Electronic state : 2-A Cartesian coordinates (Angs): O 1.550160 1.790098 -0.575279 O 0.308720 2.144181 -0.407409 C -0.587485 1.081369 -0.760270 C -0.757634 0.110081 0.407223 H -1.540013 1.568525 -0.958879 H -0.209976 0.592656 -1.652706 C -1.311262 0.833150 1.633608 C -1.637962 -1.060533 0.061503 O 0.530082 -0.338786 0.905613 H -2.295016 1.232569 1.394958 H -0.645609 1.643145 1.925132 H -1.407015 0.133930 2.461611 C -2.581808 -1.073210 -0.863394 H -1.482237 -1.926127 0.697326 H -2.771197 -0.234209 -1.520176 H -3.206019 -1.944395 -1.000421 N 1.338442 -1.075713 0.050519 O 2.398308 -1.324265 0.524254 O 0.893341 -1.381383 -1.018742 Rotational constants (GHz): 1.3399700 1.1013500 0.8237300 Vibrational harmonic frequencies (cm-1): 53.6258 64.4312 90.3282 113.4952 156.9851 184.5215 240.4746 256.8374 290.0036 303.3600 346.5646 393.3741 449.7983 478.8232 597.4391 607.8588 694.2434 766.5019 813.3150 824.8794 923.9804 937.8906 968.6905 977.4643 995.0172 1008.4631 1042.4198 1070.6774 1165.1647 1219.7981 1248.0660 1267.1168 1325.7444 1333.2860 1386.9745 1408.0570 1413.8489 1461.5667 1482.3971 1492.6890 1502.3049 1738.1387 1768.9608 3080.2206 3117.5191 3164.3437 3166.3959 3170.6357 3178.2251 3188.8902 3258.5731 Zero-point correction (Hartree): 0.141680 isoprene2NO31OO.mtmpm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91098238 Electronic state : 2-A Cartesian coordinates (Angs): O 1.149878 2.073122 -0.225589 O -0.094086 2.122281 0.155541 C -0.419790 1.020449 1.014601 C -0.742400 -0.242018 0.206387 H 0.403382 0.871667 1.705887 H -1.322334 1.323496 1.542473 C -1.071999 -1.392407 1.140634 C -1.846166 0.075138 -0.777389 O 0.335066 -0.573475 -0.720701 H -1.969200 -1.149363 1.708459 H -0.261565 -1.579371 1.836942 H -1.262848 -2.292626 0.559234 C -3.052832 -0.463411 -0.775920 H -1.578769 0.821231 -1.516031 H -3.356729 -1.217680 -0.062959 H -3.788052 -0.158374 -1.507225 N 1.614402 -0.788927 -0.233221 O 1.775438 -0.827123 0.954742 O 2.413008 -0.930179 -1.099506 Rotational constants (GHz): 1.5052900 0.9774300 0.7826200 Vibrational harmonic frequencies (cm-1): 66.7794 76.8583 94.9815 118.2034 165.3471 208.7039 240.5463 250.8385 314.8308 329.3574 358.7683 379.1938 441.3452 494.2068 578.0526 622.8498 707.9838 766.4838 798.9275 819.2699 903.0905 936.2151 964.0590 1000.3584 1000.9664 1022.0429 1047.4853 1056.6790 1161.9159 1217.8754 1240.1428 1274.6901 1334.4460 1340.2253 1385.6987 1409.1690 1415.8126 1455.1506 1481.2330 1504.1815 1511.5164 1743.4739 1766.7027 3086.1229 3115.2709 3155.5291 3176.5845 3187.3272 3192.0598 3195.6786 3260.1295 Zero-point correction (Hartree): 0.142102 isoprene2NO31OO.mtpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90609685 Electronic state : 2-A Cartesian coordinates (Angs): O -1.729339 -2.044103 -0.264885 O -0.742047 -1.486635 -0.898648 C -0.986215 -0.106290 -1.192510 C -0.287054 0.863054 -0.243620 H -0.588526 0.048750 -2.194913 H -2.061615 0.056753 -1.183479 C -0.513725 2.273447 -0.794805 C -0.718428 0.832180 1.196693 O 1.155148 0.732251 -0.395809 H -1.581311 2.483534 -0.811870 H -0.102911 2.361914 -1.799642 H -0.025225 2.999331 -0.148598 C -1.895394 0.429372 1.641182 H 0.003049 1.269930 1.878147 H -2.636281 -0.028809 1.001221 H -2.144828 0.528476 2.687945 N 1.817889 -0.314501 0.249720 O 2.970831 -0.356560 -0.042086 O 1.197573 -1.003572 0.999117 Rotational constants (GHz): 1.3876600 1.0061100 0.8338500 Vibrational harmonic frequencies (cm-1): 29.7558 50.9278 84.4726 139.6293 149.3224 201.0803 219.2293 255.9703 287.3103 319.1480 325.5689 396.8856 422.3292 495.8427 564.5036 629.4252 692.6705 764.8060 793.2181 813.6353 913.3716 942.0960 966.3806 983.8817 994.4228 1041.5632 1053.8163 1062.5585 1126.6509 1194.7037 1249.5358 1298.3052 1333.0002 1346.5205 1393.4210 1406.0312 1412.0554 1456.6052 1477.6953 1491.4152 1500.6672 1742.0916 1771.2264 3076.2170 3099.4950 3157.1590 3164.4643 3167.8563 3174.9399 3187.0206 3267.7573 Zero-point correction (Hartree): 0.141448 isoprene2NO31OO.mtppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90960151 Electronic state : 2-A Cartesian coordinates (Angs): O -1.907071 2.170344 -0.293801 O -0.694173 1.930593 0.109592 C -0.629494 0.807735 0.999311 C -0.370432 -0.496285 0.232991 H 0.174158 1.029034 1.693391 H -1.584023 0.726267 1.515195 C -0.123285 -1.630368 1.210787 C -1.508875 -0.757969 -0.724725 O 0.730791 -0.353637 -0.722599 H -1.012005 -1.776203 1.823473 H 0.713292 -1.410024 1.866187 H 0.076117 -2.550291 0.664514 C -2.350485 -1.773958 -0.650487 H -1.610538 -0.019544 -1.510571 H -2.282616 -2.536786 0.113073 H -3.152366 -1.871551 -1.368475 N 1.993677 -0.019327 -0.274756 O 2.795477 0.017016 -1.150474 O 2.152185 0.191866 0.897188 Rotational constants (GHz): 1.4426300 0.9110300 0.7232100 Vibrational harmonic frequencies (cm-1): 28.8023 63.4627 79.0909 107.3659 151.3713 215.5824 240.4501 252.8288 307.9184 323.8383 349.2385 382.6545 437.0797 519.8022 557.5537 629.5970 703.3657 764.8756 803.8343 817.7153 902.3528 942.3416 967.8506 984.3743 997.4504 1024.5786 1048.4293 1062.5715 1157.1653 1217.4185 1234.5908 1288.8475 1328.4805 1344.2629 1385.8770 1407.3417 1413.7602 1455.8355 1480.2010 1503.3784 1510.0843 1741.3164 1757.1991 3085.3796 3120.2804 3156.4241 3178.8682 3183.8264 3196.5090 3199.2176 3262.6647 Zero-point correction (Hartree): 0.141874 isoprene2NO31OO.phmmp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91095043 Electronic state : 2-A Cartesian coordinates (Angs): O 2.976074 -0.226141 -0.548161 O 2.082886 -1.164568 -0.633642 C 0.758590 -0.629955 -0.811351 C 0.173756 -0.069945 0.500378 H 0.799217 0.113984 -1.599876 H 0.170105 -1.486364 -1.132284 C 0.845043 -0.682039 1.727280 C 0.161562 1.430662 0.623346 O -1.196200 -0.564266 0.661660 H 1.880485 -0.356360 1.772601 H 0.809651 -1.769387 1.681862 H 0.324718 -0.342632 2.620235 C 0.956261 2.273749 -0.010647 H -0.541605 1.794094 1.366652 H 1.691126 1.945944 -0.733098 H 0.904722 3.333055 0.197864 N -2.116342 -0.161481 -0.288023 O -1.699502 0.383473 -1.272490 O -3.237669 -0.433098 0.001154 Rotational constants (GHz): 1.8721200 0.7631200 0.7213000 Vibrational harmonic frequencies (cm-1): 43.8707 75.4799 92.3901 130.7256 131.0620 189.4158 277.2188 281.4850 308.6589 325.6149 335.7693 388.1987 457.2454 465.5964 564.3952 652.3727 706.7343 765.2347 769.7193 823.5536 929.8487 951.8699 969.6696 983.1155 1000.5502 1022.3961 1041.2822 1075.2992 1117.6926 1210.3347 1258.2141 1277.3735 1331.5148 1337.8371 1396.2139 1406.0677 1416.3475 1453.9265 1481.7706 1493.3399 1501.8603 1741.4945 1757.4498 3083.1550 3122.9382 3162.3772 3164.3745 3180.6025 3181.8810 3193.3326 3264.4018 Zero-point correction (Hartree): 0.141915 isoprene2NO31OO.pmptp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91032814 Electronic state : 2-A Cartesian coordinates (Angs): O 3.381542 -0.658911 0.038180 O 2.634617 0.300716 -0.423302 C 1.391784 -0.183945 -0.948790 C 0.287678 -0.060051 0.120381 H 1.151133 0.456847 -1.794228 H 1.529264 -1.217849 -1.257118 C 0.541896 -1.036346 1.258268 C 0.192092 1.373154 0.578724 O -0.843152 -0.437659 -0.708748 H 1.554572 -0.883357 1.628999 H 0.467013 -2.059671 0.891995 H -0.155481 -0.888977 2.075263 C -0.572738 2.293300 0.018888 H 0.841696 1.623678 1.408983 H -1.228003 2.065541 -0.813622 H -0.576868 3.309736 0.384855 N -2.106025 -0.444301 -0.129471 O -2.191856 -0.256771 1.046823 O -2.966830 -0.648940 -0.925910 Rotational constants (GHz): 2.1203200 0.7040200 0.6539900 Vibrational harmonic frequencies (cm-1): 50.3909 63.2490 75.0526 107.5420 114.8422 154.1302 221.1212 263.9978 281.9114 315.7434 354.8014 374.6574 432.7647 535.1268 554.6429 621.8355 723.9511 752.4600 802.8199 819.9722 925.7705 947.7498 967.3412 993.0135 999.0046 1022.5079 1039.8002 1049.4807 1170.6200 1203.7053 1253.9902 1270.5832 1318.9900 1337.2005 1372.9327 1406.1686 1424.1203 1454.1960 1479.7664 1490.5863 1513.6205 1737.8141 1766.1872 3084.6323 3105.4041 3154.0896 3165.5583 3177.4203 3191.9208 3194.7630 3258.2469 Zero-point correction (Hartree): 0.141470 isoprene2NO31OO.ppmtt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04373041 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93331428 T1 diagnostic: 0.025173 E(MP2/Aug-CC-pVTZ) (Hartree): -624.89705244 E(MP3/Aug-CC-pVTZ) (Hartree): -624.90858828 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90557713 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91476765 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.67981858 E(UHF/Aug-CC-pVTZ) (Hartree): -622.66991227 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91194178 Electronic state : 2-A Cartesian coordinates (Angs): O 3.251355 -0.675686 0.135024 O 2.285461 -0.686177 -0.735773 C 1.514729 0.523563 -0.693336 C 0.292559 0.390372 0.222027 H 2.160899 1.322171 -0.336508 H 1.187483 0.710740 -1.714067 C 0.688567 -0.159363 1.584962 C -0.341774 1.758069 0.291024 O -0.523738 -0.536521 -0.544236 H 1.537681 0.412883 1.957904 H 1.000449 -1.197922 1.493824 H -0.129729 -0.084679 2.292124 C -1.198319 2.228906 -0.598369 H -0.012512 2.369850 1.123204 H -1.542323 1.626928 -1.431197 H -1.600806 3.227641 -0.510046 N -1.780275 -0.851949 -0.049822 O -2.405053 -1.534340 -0.798879 O -2.092249 -0.426432 1.023322 Rotational constants (GHz): 1.7130400 0.8000200 0.6960100 Vibrational harmonic frequencies (cm-1): 53.7581 62.1178 78.8655 112.6151 123.0592 192.1005 225.4959 252.7469 277.4379 313.0882 347.1065 385.9682 464.5394 527.9426 563.7666 614.4841 685.3856 772.2283 811.6817 821.2159 924.4895 954.2730 967.3868 982.0742 1000.7336 1019.9220 1031.9648 1057.1837 1169.5375 1223.7855 1230.4322 1268.0043 1320.7822 1338.9064 1382.9973 1406.3250 1422.4903 1448.8082 1464.4424 1488.6030 1512.8120 1733.1353 1762.8478 3086.1987 3107.9791 3155.5523 3165.6215 3177.6005 3185.8493 3195.9566 3258.9926 Zero-point correction (Hartree): 0.141545 isoprene2NO31OO.ppptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91000734 Electronic state : 2-A Cartesian coordinates (Angs): O 2.585667 -1.373817 -0.634104 O 2.523749 -0.331957 0.142635 C 1.634000 0.672010 -0.368120 C 0.256353 0.598798 0.297607 H 2.091991 1.629332 -0.124781 H 1.550151 0.542355 -1.444515 C 0.402196 0.503194 1.811254 C -0.509380 1.819087 -0.153724 O -0.279913 -0.613153 -0.292300 H 1.087117 1.283221 2.144790 H 0.828204 -0.459853 2.083960 H -0.550191 0.636752 2.311457 C -1.164345 1.903165 -1.298495 H -0.460345 2.665827 0.521522 H -1.228469 1.062427 -1.979286 H -1.676271 2.811162 -1.582745 N -1.579626 -0.966808 0.039186 O -1.965607 -1.909573 -0.575379 O -2.151114 -0.319137 0.867169 Rotational constants (GHz): 1.4907200 0.9028200 0.7470300 Vibrational harmonic frequencies (cm-1): 40.7012 57.8368 65.1310 84.7953 109.2946 182.1963 217.5055 235.8780 283.9113 317.1044 353.1256 382.6619 463.5089 526.4037 555.5886 614.8621 681.5326 771.5819 810.9592 821.5120 916.9336 957.1693 975.9788 990.8475 1003.0076 1009.8605 1034.4237 1052.1622 1177.7292 1223.4763 1227.4832 1265.2780 1321.5600 1334.6020 1383.7113 1406.9485 1420.0185 1449.6878 1463.7890 1492.2163 1511.7732 1734.1956 1762.9547 3083.0972 3105.6107 3154.4973 3164.6010 3176.1870 3184.9051 3197.7149 3256.7968 Zero-point correction (Hartree): 0.141281 isoprene2NO31OO.ppttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91072688 Electronic state : 2-A Cartesian coordinates (Angs): O 3.503912 -0.691510 -0.513842 O 2.307395 -0.723247 -0.012509 C 1.578755 0.469962 -0.352682 C 0.218194 0.439124 0.334303 H 2.153093 1.327072 -0.004237 H 1.465377 0.508152 -1.434764 C 0.371317 0.110691 1.814997 C -0.426666 1.782178 0.086801 O -0.449868 -0.614421 -0.411877 H 1.157082 0.742710 2.229674 H 0.672347 -0.927047 1.938996 H -0.548860 0.292608 2.358465 C -1.092153 2.095274 -1.011002 H -0.278276 2.511890 0.874566 H -1.254679 1.373191 -1.802536 H -1.514292 3.080686 -1.145084 N -1.774204 -0.880198 -0.100155 O -2.266668 -1.670495 -0.841370 O -2.260901 -0.316734 0.836035 Rotational constants (GHz): 1.6736500 0.7654000 0.6734300 Vibrational harmonic frequencies (cm-1): 44.3460 55.8901 61.7018 103.0328 118.3822 191.4532 195.6919 235.2024 281.3479 314.2284 355.0880 380.9383 405.5812 503.4997 541.7182 617.2385 701.6742 783.4423 815.3563 823.0421 916.4106 972.4792 981.9702 984.0205 1002.1780 1029.1793 1037.3930 1054.6500 1163.7312 1228.9603 1237.8381 1288.0027 1291.9646 1328.4969 1393.6241 1405.9303 1420.3915 1449.3386 1480.3092 1492.4395 1510.6613 1734.5941 1763.3516 3083.2569 3098.3788 3155.0694 3161.7512 3166.2674 3187.1287 3197.3206 3259.1517 Zero-point correction (Hartree): 0.141258 isoprene2NO31OO.ptmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90863742 Electronic state : 2-A Cartesian coordinates (Angs): O -2.347196 -1.651031 -0.267446 O -2.280990 -0.459872 0.251284 C -1.684135 0.485644 -0.643751 C -0.218930 0.764678 -0.287247 H -1.768904 0.089504 -1.653783 H -2.251950 1.408160 -0.534191 C 0.306123 1.777743 -1.298694 C -0.105649 1.240819 1.139593 O 0.367557 -0.548982 -0.463284 H -0.364333 2.637336 -1.318370 H 0.327498 1.333522 -2.293071 H 1.300511 2.121740 -1.037437 C -0.043472 0.442609 2.190132 H -0.104737 2.318176 1.261275 H -0.045699 -0.635607 2.085700 H 0.018451 0.845218 3.190906 N 1.717441 -0.691812 -0.175698 O 2.065093 -1.829366 -0.174032 O 2.363468 0.296210 0.019559 Rotational constants (GHz): 1.5016000 0.9166700 0.8123000 Vibrational harmonic frequencies (cm-1): 52.1980 62.9801 81.9431 89.1752 115.8647 168.6738 197.4336 246.6817 284.6241 290.6173 364.1278 377.4404 471.1399 527.8048 547.6286 592.0696 695.4364 777.7275 801.6502 822.2819 915.0698 933.1987 973.7690 1002.3339 1006.9017 1023.5617 1037.2101 1059.2704 1168.5661 1197.2715 1232.3235 1280.7265 1327.7549 1338.3586 1384.4185 1405.2658 1417.3933 1453.1188 1465.3740 1490.6717 1512.8655 1737.6906 1763.3283 3076.7699 3099.2812 3143.8733 3167.9655 3169.0936 3184.3300 3195.2054 3261.1219 Zero-point correction (Hartree): 0.141227 isoprene2NO31OO.ptpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90356606 Electronic state : 2-A Cartesian coordinates (Angs): O -2.771972 -0.879104 -0.320251 O -1.568423 -1.036995 -0.786403 C -0.967376 0.222114 -1.111481 C -0.139972 0.899615 -0.004304 H -0.327308 0.038331 -1.972857 H -1.788409 0.878835 -1.388605 C -0.266391 2.404571 -0.226834 C -0.462171 0.575580 1.436122 O 1.303096 0.733006 -0.232572 H -1.283395 2.710560 0.012886 H -0.049038 2.660354 -1.263177 H 0.429063 2.934471 0.420103 C -0.770683 -0.596615 1.969853 H -0.381990 1.437080 2.090493 H -0.859052 -1.506208 1.397652 H -0.941446 -0.662431 3.036202 N 1.818141 -0.545945 -0.179235 O 3.005501 -0.569315 -0.103100 O 1.046067 -1.460211 -0.239947 Rotational constants (GHz): 1.5702000 0.9184600 0.8090300 Vibrational harmonic frequencies (cm-1): 56.8209 74.6079 101.7475 127.9469 154.1444 183.2284 249.0683 285.9693 303.6041 337.4306 345.5538 384.4104 412.9842 519.0056 562.8096 606.9437 709.7998 761.9143 784.6830 824.7006 919.2624 956.7455 964.4138 992.9953 1033.4602 1036.2146 1041.0027 1078.9164 1152.5222 1186.0510 1252.2576 1284.9393 1351.1301 1367.2234 1405.5667 1410.6280 1418.3986 1465.7979 1470.7417 1492.9524 1505.6213 1729.8340 1760.3174 3074.2236 3103.2892 3154.2904 3163.1940 3166.7559 3168.1679 3189.3724 3287.3487 Zero-point correction (Hartree): 0.142092 isoprene2NO31OO.ptptp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91008699 Electronic state : 2-A Cartesian coordinates (Angs): O -2.966222 -0.808237 -0.090625 O -2.052624 -0.511160 -0.969604 C -1.494471 0.783414 -0.736225 C -0.207748 0.714957 0.100611 H -1.266954 1.193459 -1.719386 H -2.238423 1.386049 -0.220888 C 0.292971 2.146041 0.269691 C -0.458226 0.017960 1.410065 O 0.641268 -0.069884 -0.777230 H -0.510572 2.752179 0.688080 H 0.570775 2.560772 -0.698763 H 1.145083 2.193647 0.937884 C -0.345935 -1.283876 1.601957 H -0.784790 0.669394 2.212664 H -0.036106 -1.952722 0.808133 H -0.563543 -1.724067 2.564187 N 1.927348 -0.362429 -0.345387 O 2.335899 0.184719 0.636039 O 2.475873 -1.147024 -1.052430 Rotational constants (GHz): 1.7674000 0.8113700 0.7767200 Vibrational harmonic frequencies (cm-1): 53.0595 58.6274 78.5748 98.0146 119.6251 174.8460 201.6138 255.2336 271.4546 292.7581 354.2580 381.1445 477.2701 537.1141 544.1425 600.7376 695.2227 777.4541 798.7745 821.4407 914.6382 934.9835 975.6680 996.2112 1000.4260 1023.5758 1034.4788 1065.2784 1167.1829 1197.9825 1221.4869 1277.2204 1326.3309 1336.2267 1384.6709 1405.2539 1417.6325 1453.8149 1465.7516 1491.3845 1513.2037 1737.7197 1764.2204 3077.3378 3100.0233 3144.2023 3169.4456 3171.3645 3185.6823 3195.9929 3261.3816 Zero-point correction (Hartree): 0.141251 isoprene2NO31OO.tmtpp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90891753 Electronic state : 2-A Cartesian coordinates (Angs): O 2.352112 -2.137560 -0.415476 O 1.625727 -1.069803 -0.542536 C 1.057857 -0.682895 0.720462 C 0.237131 0.583084 0.511612 H 0.464412 -1.510450 1.096344 H 1.875953 -0.468622 1.408720 C -0.354629 1.058308 1.836980 C 1.120223 1.670181 -0.053669 O -0.776081 0.401983 -0.511877 H 0.447885 1.455874 2.456817 H -0.853992 0.259068 2.375899 H -1.058890 1.864968 1.639760 C 0.913730 2.363450 -1.158392 H 1.990482 1.868315 0.563426 H 0.062047 2.184322 -1.798106 H 1.611986 3.133830 -1.453305 N -1.812220 -0.481522 -0.290125 O -1.797344 -1.145727 0.709373 O -2.616942 -0.470071 -1.164564 Rotational constants (GHz): 1.2545800 0.9489100 0.7520500 Vibrational harmonic frequencies (cm-1): 35.5384 55.9399 65.8404 81.2610 150.3443 162.1619 195.2194 224.8567 296.1017 328.1798 354.6086 390.4049 424.6059 504.6909 522.7893 620.5497 713.7014 770.1882 817.7791 833.8647 911.5234 953.6865 983.4774 1000.8169 1004.0842 1036.7957 1041.7429 1066.8357 1165.1139 1202.6450 1235.8762 1293.3212 1301.0919 1336.9920 1391.6329 1403.3403 1418.1495 1455.5663 1491.3675 1497.4184 1508.3512 1740.3145 1759.9265 3081.0265 3098.2118 3151.8149 3171.8905 3178.4289 3180.9392 3187.0573 3272.9735 Zero-point correction (Hartree): 0.141408 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene2NO31OO.ringclose5.ddtt 9.241e+41 0.00 0.00 1.848e+42 31.6 TS.isoprene2NO31OO.ringclose5.dutt 1.033e+42 0.14 0.14 1.624e+42 27.8 TS.isoprene2NO31OO.ringclose5.ddpt 8.042e+41 0.16 0.16 1.226e+42 21 TS.isoprene2NO31OO.ringclose5.dumt 1.068e+42 0.49 0.49 9.408e+41 16.1 TS.isoprene2NO31OO.ringclose5.udpt 8.123e+41 1.79 1.79 7.865e+40 1.35 TS.isoprene2NO31OO.ringclose5.uutt 1.001e+42 2.06 2.06 6.229e+40 1.07 TS.isoprene2NO31OO.ringclose5.udtt 1.276e+42 2.48 2.48 3.859e+40 0.66 TS.isoprene2NO31OO.ringclose5.uumt 1.573e+42 3.22 3.22 1.363e+40 0.233 TS.isoprene2NO31OO.ringclose5.ddmt 8.504e+41 2.88 2.88 1.318e+40 0.225 TS.isoprene2NO31OO.ringclose5.dupt 7.458e+41 4.39 4.39 9.062e+38 0.0155 TS.isoprene2NO31OO.ringclose5.uupt 6.086e+41 4.29 4.29 8.665e+38 0.0148 TS.isoprene2NO31OO.ringclose5.udmt 6.764e+41 5.54 5.54 1.164e+38 0.00199 TS.isoprene2NO31OO.ringclose5.ddmp 7.141e+41 6.48 6.48 2.509e+37 0.000429 TS.isoprene2NO31OO.ringclose5.udmp 5.076e+41 7.47 7.47 3.361e+36 5.75e-05 Total 5.847e+42 100 TS.isoprene2NO31OO.ringclose5.ddmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87440934 Electronic state : 2-A Cartesian coordinates (Angs): O -0.207859 -1.652504 0.155734 O -0.770990 -1.504560 -1.074989 C -0.636386 -0.139545 -1.446123 C -0.540060 0.713234 -0.166781 C -0.969946 -0.131451 1.013417 C -2.269566 -0.506328 1.213169 H -0.294949 -0.116594 1.858927 H 0.251751 0.019873 -2.055809 H -1.530131 0.104279 -2.019674 C -1.307891 2.015487 -0.303954 O 0.822100 1.184605 0.049792 H -2.368960 1.799083 -0.411879 H -0.962141 2.561161 -1.181076 H -1.160753 2.632389 0.579596 N 1.792670 0.169327 0.208994 O 2.248097 -0.270185 -0.800090 O 2.087633 -0.066242 1.337825 H -2.571649 -0.957588 2.145393 H -3.000612 -0.465184 0.417021 Rotational constants (GHz): 1.6127600 1.0591200 0.9632800 Vibrational harmonic frequencies (cm-1): i796.2183 70.8589 92.0705 129.7938 192.0559 214.1127 245.0023 273.1641 304.7431 316.3150 354.9179 396.6132 478.2304 532.9436 564.4907 624.0436 647.0036 725.0773 788.2383 840.1863 865.0213 904.0630 927.2002 939.3158 950.4822 990.1061 1044.4129 1063.4271 1085.8253 1155.2796 1211.4665 1248.0199 1258.3142 1293.2856 1375.9551 1412.7056 1415.7285 1441.6670 1485.7554 1500.8285 1504.8204 1548.5653 1772.1424 3077.7140 3093.0297 3146.9904 3156.2872 3167.5333 3173.9370 3209.1571 3276.1753 Zero-point correction (Hartree): 0.140073 TS.isoprene2NO31OO.ringclose5.ddmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88117174 Electronic state : 2-A Cartesian coordinates (Angs): O -1.791354 -1.348364 0.385187 O -1.898223 -0.999206 -0.934202 C -0.591104 -0.631938 -1.303999 C -0.240539 0.506451 -0.318114 C -0.801356 0.132046 1.049415 C -1.785216 0.859189 1.668542 H -0.157173 -0.473596 1.668071 H 0.083851 -1.477959 -1.204179 H -0.629460 -0.275991 -2.332041 C -0.786723 1.818781 -0.855423 O 1.187731 0.783044 -0.275973 H -1.850135 1.699698 -1.058371 H -0.279278 2.065429 -1.785800 H -0.640890 2.628009 -0.144032 N 2.071069 -0.192621 0.159100 O 3.200312 0.178153 0.139936 O 1.632167 -1.256957 0.493185 H -2.038753 0.653395 2.697335 H -2.401083 1.568834 1.137733 Rotational constants (GHz): 1.8140800 0.8529600 0.8054200 Vibrational harmonic frequencies (cm-1): i735.9060 53.7688 68.4285 154.5993 181.1586 248.9717 301.0319 318.2514 334.2941 342.0808 393.4760 415.6616 467.6082 471.4242 552.3322 606.3749 714.7730 770.1558 775.8807 817.6643 871.3637 925.8661 940.0282 963.0985 986.1381 997.3050 1036.8561 1068.9969 1107.2156 1152.5514 1208.0991 1249.6575 1290.7678 1320.3561 1364.6098 1400.1194 1408.8376 1440.5571 1495.2767 1502.4720 1509.8987 1549.8763 1760.2051 3080.3333 3107.7145 3159.2094 3169.1209 3172.5888 3187.6833 3231.9320 3284.3647 Zero-point correction (Hartree): 0.141089 TS.isoprene2NO31OO.ringclose5.ddpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88541502 Electronic state : 2-A Cartesian coordinates (Angs): O -2.290692 0.702999 -0.919947 O -1.832049 1.490991 0.094449 C -0.434326 1.343411 0.062933 C -0.192663 -0.178309 0.227925 C -1.302931 -0.886429 -0.541055 C -2.262553 -1.651013 0.063271 H -1.064131 -1.078512 -1.578280 H -0.033786 1.684586 -0.893543 H -0.031531 1.926903 0.884460 C -0.105659 -0.581281 1.686860 O 0.980113 -0.632712 -0.509786 H -1.007874 -0.240601 2.194759 H 0.747495 -0.106506 2.163927 H -0.029696 -1.661851 1.787517 N 2.190799 -0.037746 -0.215934 O 3.108174 -0.558472 -0.763397 O 2.191290 0.911549 0.519179 H -2.927465 -2.254776 -0.535043 H -2.454500 -1.598140 1.124154 Rotational constants (GHz): 2.0788400 0.7867400 0.7137400 Vibrational harmonic frequencies (cm-1): i732.5963 57.2083 87.9966 132.6813 186.2183 221.2177 287.0439 298.5805 331.6501 355.8888 400.7377 414.1930 474.6093 480.8034 559.3810 611.4864 713.8372 751.7107 789.6180 820.0895 873.6435 923.5824 956.2848 959.7899 980.1213 1004.4893 1042.3343 1069.6390 1110.8627 1146.9851 1210.7707 1247.3473 1288.7031 1319.7124 1360.6225 1399.7271 1412.8122 1439.7669 1491.2111 1500.6431 1508.4580 1558.1188 1759.1542 3079.8143 3080.8754 3154.3884 3175.6316 3183.1549 3188.0722 3206.0920 3285.1263 Zero-point correction (Hartree): 0.141002 TS.isoprene2NO31OO.ringclose5.ddtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02048561 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90611593 T1 diagnostic: 0.029649 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86280756 E(MP3/Aug-CC-pVTZ) (Hartree): -624.87417097 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88682936 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89276442 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65996313 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63279280 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88542946 Electronic state : 2-A Cartesian coordinates (Angs): O 2.376630 0.080488 -0.993275 O 2.467171 -0.833537 0.023101 C 1.206074 -1.441711 0.047780 C 0.208124 -0.282578 0.301139 C 0.689785 0.889419 -0.534750 C 1.140993 2.060799 0.010024 H 0.325042 0.893162 -1.553976 H 0.985692 -1.912881 -0.910560 H 1.197366 -2.171266 0.855358 C 0.093616 -0.013656 1.789884 O -1.014103 -0.843726 -0.241961 H 1.099158 0.100311 2.195566 H -0.372946 -0.871021 2.273600 H -0.479842 0.882582 2.005927 N -2.145489 -0.042713 -0.225378 O -3.122262 -0.619088 -0.583052 O -2.020809 1.097434 0.119173 H 1.345149 2.911819 -0.621058 H 1.394230 2.140080 1.056446 Rotational constants (GHz): 2.0723700 0.8117700 0.7268200 Vibrational harmonic frequencies (cm-1): i691.7787 64.2677 75.7919 113.4857 184.3429 227.6627 284.2050 307.2617 314.0876 332.5710 404.6170 426.1942 472.1510 479.4931 553.0020 608.7148 723.5470 757.2956 786.4281 820.0066 866.7169 929.4260 941.8813 960.7589 968.5368 1007.4376 1044.3857 1064.4087 1111.1055 1155.0171 1215.6163 1245.1115 1280.5039 1318.8915 1357.4705 1398.6197 1410.5216 1441.4889 1491.1092 1500.0544 1514.3879 1554.8552 1762.1877 3075.6001 3085.4567 3144.6577 3157.5638 3179.9874 3186.2111 3197.0141 3284.2647 Zero-point correction (Hartree): 0.140760 TS.isoprene2NO31OO.ringclose5.dumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88471761 Electronic state : 2-A Cartesian coordinates (Angs): O -2.422899 -0.333362 -0.758196 O -1.357767 -0.979783 -1.317300 C -0.599700 -1.424076 -0.221779 C -0.264864 -0.160311 0.588190 C -1.527849 0.685901 0.583859 C -1.595764 1.959330 0.081346 H -2.230862 0.401378 1.355219 H -1.193666 -2.092794 0.405698 H 0.277985 -1.935692 -0.602674 C 0.175910 -0.446622 2.016539 O 0.696448 0.664870 -0.127020 H 0.990074 -1.163163 2.051915 H -0.669990 -0.852563 2.569188 H 0.487364 0.479262 2.497979 N 1.975481 0.187322 -0.318519 O 2.675696 0.968997 -0.877494 O 2.245264 -0.913796 0.076319 H -2.467145 2.564815 0.278201 H -0.842469 2.346759 -0.585294 Rotational constants (GHz): 1.7868800 0.8593800 0.8218000 Vibrational harmonic frequencies (cm-1): i725.1861 55.0751 85.6557 123.7922 176.1294 200.0601 240.7658 277.4347 312.2814 345.4049 403.6589 426.6731 486.8021 525.7511 575.7851 601.5769 661.9757 769.9148 818.5217 823.4084 875.3924 900.7581 946.9416 960.9459 989.1949 1021.1356 1042.9804 1060.5423 1112.1879 1183.7583 1206.3319 1226.9901 1285.6339 1302.1436 1360.4220 1400.2584 1416.4860 1441.1469 1492.6742 1494.8804 1511.5855 1545.3840 1755.8327 3072.3507 3083.3591 3152.6374 3185.8118 3186.7580 3191.5349 3200.9559 3295.8298 Zero-point correction (Hartree): 0.140822 TS.isoprene2NO31OO.ringclose5.dupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87855821 Electronic state : 2-A Cartesian coordinates (Angs): O 2.193034 -0.939967 -0.052988 O 1.358907 -1.077067 -1.118137 C 0.864009 0.217475 -1.348979 C 0.382860 0.794189 0.005952 C 1.062193 0.025952 1.131409 C 0.464008 -0.937329 1.898639 H 1.894900 0.557416 1.572992 H 1.672357 0.851670 -1.717250 H 0.069937 0.151696 -2.088340 C 0.737772 2.273110 0.095794 O -1.066404 0.861370 0.149462 H 0.309634 2.814304 -0.746575 H 1.820965 2.377845 0.072662 H 0.355568 2.698524 1.021433 N -1.852933 -0.236035 -0.144672 O -3.006868 -0.040421 0.072090 O -1.320571 -1.218167 -0.575346 H 0.948370 -1.269586 2.804214 H -0.431044 -1.455988 1.596029 Rotational constants (GHz): 1.6646700 0.9763100 0.8936500 Vibrational harmonic frequencies (cm-1): i751.6143 55.9465 84.3196 131.1752 216.3833 221.6521 269.7930 296.9530 316.7704 345.6994 381.6967 420.5897 462.0189 524.4231 576.1509 605.7990 670.1107 765.0929 803.0058 819.9119 872.4860 917.8781 938.4732 957.6980 986.4714 1019.0041 1046.3076 1058.2322 1108.7334 1171.6524 1205.1707 1225.2952 1295.3402 1304.0770 1373.2341 1402.7328 1414.2376 1450.0744 1494.2883 1495.8029 1504.1898 1552.3087 1758.3400 3074.5540 3078.0332 3156.9984 3162.4019 3165.5468 3191.7706 3196.0435 3293.5609 Zero-point correction (Hartree): 0.140878 TS.isoprene2NO31OO.ringclose5.dutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88509361 Electronic state : 2-A Cartesian coordinates (Angs): O 2.483081 -0.731317 0.064642 O 2.138238 -0.132203 -1.114673 C 1.476541 1.035923 -0.718757 C 0.319440 0.606989 0.215707 C 0.767423 -0.652839 0.932802 C 0.310117 -1.900405 0.606539 H 1.168926 -0.488033 1.923717 H 2.157007 1.681204 -0.161437 H 1.102479 1.537376 -1.609045 C -0.031354 1.758139 1.146398 O -0.735156 0.334275 -0.746138 H -0.307335 2.633166 0.557674 H 0.852016 2.005441 1.733755 H -0.841538 1.510532 1.822382 N -1.965334 -0.099734 -0.274716 O -2.727879 -0.343590 -1.155458 O -2.129102 -0.181486 0.908152 H 0.526176 -2.744614 1.242127 H -0.186857 -2.089206 -0.334496 Rotational constants (GHz): 1.9210200 0.8609300 0.8185000 Vibrational harmonic frequencies (cm-1): i677.6618 58.5965 70.0907 129.8234 197.1971 209.5559 224.9656 293.3916 304.2634 362.6479 385.7675 428.7580 472.0646 531.6818 582.5882 606.6295 659.7594 777.1509 800.5862 818.3458 873.3940 923.4220 927.3088 959.6735 978.6119 1016.4589 1046.1373 1047.8251 1105.0674 1175.5984 1199.1157 1234.8946 1282.0739 1305.7753 1364.3832 1402.5172 1416.2820 1441.5561 1484.0386 1492.2753 1515.1489 1549.6443 1758.9714 3076.3552 3081.8643 3145.3459 3157.7163 3179.8684 3198.9868 3202.7866 3281.7538 Zero-point correction (Hartree): 0.140651 TS.isoprene2NO31OO.ringclose5.udmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87309328 Electronic state : 2-A Cartesian coordinates (Angs): O -0.071069 -0.752743 1.546283 O -0.850644 -1.709204 0.965637 C -0.943679 -1.386367 -0.418931 C -0.808578 0.139429 -0.550533 C -1.050382 0.724211 0.822042 C -0.516437 1.914987 1.236794 H -1.972408 0.392803 1.284560 H -0.175864 -1.890735 -1.000521 H -1.931316 -1.719577 -0.735452 C -1.756173 0.696638 -1.598971 O 0.490709 0.556029 -1.054281 H -2.784205 0.556158 -1.268049 H -1.613343 0.181223 -2.547833 H -1.571389 1.759589 -1.738072 N 1.631094 0.054732 -0.380820 O 1.914957 -1.080467 -0.603602 O 2.221732 0.867825 0.254500 H -0.879215 2.383688 2.138752 H 0.316093 2.368820 0.721654 Rotational constants (GHz): 1.4277900 1.1370600 1.0590700 Vibrational harmonic frequencies (cm-1): i825.4983 77.1086 100.7869 131.4922 216.4079 228.3349 264.5097 271.3335 306.7745 320.4611 358.5308 408.4926 467.2269 545.8213 576.7491 607.3727 649.9054 725.8269 776.0805 839.7604 888.8567 904.7866 934.2638 951.1653 969.9252 994.2347 1025.0687 1060.9742 1078.1395 1165.8996 1197.8667 1234.5744 1263.5747 1286.8793 1382.3549 1412.4507 1414.8482 1439.3553 1487.1338 1501.3416 1503.5098 1541.6310 1772.8219 3074.1885 3101.4137 3152.8286 3158.8800 3163.2754 3184.5122 3188.6244 3290.3722 Zero-point correction (Hartree): 0.140332 TS.isoprene2NO31OO.ringclose5.udmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87653788 Electronic state : 2-A Cartesian coordinates (Angs): O -1.637275 -1.428241 -0.301989 O -2.086345 -0.398276 -1.075808 C -0.955861 0.414101 -1.294493 C -0.400427 0.734628 0.117697 C -0.938439 -0.300009 1.087358 C -0.175267 -0.998692 1.982928 H -1.962362 -0.099859 1.375213 H -0.219911 -0.113163 -1.896507 H -1.303208 1.309080 -1.806973 C -0.842539 2.122326 0.567341 O 1.042612 0.878749 0.120956 H -1.929964 2.170454 0.524354 H -0.426542 2.880131 -0.094082 H -0.516256 2.317849 1.586908 N 1.843520 -0.178287 -0.293873 O 2.998799 0.109242 -0.304881 O 1.317750 -1.214837 -0.573634 H -0.652382 -1.538724 2.786554 H 0.896845 -1.084980 1.899507 Rotational constants (GHz): 1.6441800 0.9556400 0.8964400 Vibrational harmonic frequencies (cm-1): i792.7908 55.7693 92.4540 153.8726 200.1845 227.6705 271.4892 293.4791 308.9536 340.8186 392.3138 425.8594 432.6147 520.2237 556.9961 572.2805 698.1180 761.2343 797.2977 818.6676 871.7590 925.7351 949.5516 973.9863 982.2339 998.6887 1035.2366 1054.2535 1093.1008 1182.6199 1209.2329 1223.9417 1277.5896 1294.6562 1374.7817 1403.3762 1410.9841 1445.9625 1490.1389 1498.8249 1506.1346 1548.2821 1762.0311 3074.1920 3105.5859 3155.9791 3161.0468 3165.4095 3189.2751 3191.0482 3284.9685 Zero-point correction (Hartree): 0.140702 TS.isoprene2NO31OO.ringclose5.udpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88268989 Electronic state : 2-A Cartesian coordinates (Angs): O 2.319197 -0.164154 -0.996953 O 1.970629 -1.370122 -0.464111 C 0.568220 -1.320847 -0.367340 C 0.244531 -0.056776 0.475059 C 1.446933 0.868578 0.385520 C 1.385191 2.171329 -0.026407 H 2.240027 0.589737 1.066265 H 0.130773 -1.218731 -1.360786 H 0.240745 -2.241260 0.107357 C -0.047110 -0.366756 1.935923 O -0.839474 0.706289 -0.118300 H 0.812091 -0.892655 2.351979 H -0.922321 -1.002308 2.039050 H -0.194573 0.555579 2.495676 N -2.042044 0.057960 -0.296348 O -2.900313 0.774479 -0.701187 O -2.096247 -1.115050 -0.044345 H 2.237452 2.817766 0.118040 H 0.533189 2.561449 -0.560514 Rotational constants (GHz): 1.8144300 0.8618200 0.7575200 Vibrational harmonic frequencies (cm-1): i762.1694 58.0038 90.5905 142.9246 177.0228 233.5346 257.8078 276.7591 301.4923 365.0926 407.6768 427.2197 460.4263 513.8234 554.8193 589.3009 689.8535 767.6520 796.8059 820.3112 893.2412 930.9525 958.5195 971.1982 988.8374 1007.0365 1039.0393 1060.6727 1091.9657 1195.8256 1202.6014 1220.9047 1280.6767 1307.5249 1372.9869 1402.2952 1412.7667 1440.2378 1481.7330 1493.9921 1507.0667 1547.3363 1755.5981 3076.6050 3088.7595 3148.5275 3174.5493 3175.3080 3188.5586 3201.4151 3290.4921 Zero-point correction (Hartree): 0.140878 TS.isoprene2NO31OO.ringclose5.udtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88105549 Electronic state : 2-A Cartesian coordinates (Angs): O 2.504864 0.831790 -0.233804 O 2.598945 -0.535279 -0.272135 C 1.393758 -0.945677 -0.852420 C 0.303211 -0.444398 0.131625 C 0.735462 0.932792 0.603581 C 0.193342 2.085674 0.105415 H 1.182315 0.952934 1.588062 H 1.253406 -0.478591 -1.827593 H 1.403624 -2.031427 -0.929005 C 0.162866 -1.433737 1.277532 O -0.856349 -0.402534 -0.731935 H 1.167320 -1.666282 1.632365 H -0.299169 -2.352900 0.917746 H -0.417742 -1.036603 2.103243 N -2.073409 -0.042350 -0.169948 O -2.964231 -0.068604 -0.958606 O -2.097609 0.251984 0.989333 H 0.409201 3.037775 0.564876 H -0.401876 2.084768 -0.797275 Rotational constants (GHz): 2.1211900 0.8155000 0.7453100 Vibrational harmonic frequencies (cm-1): i722.5467 55.6078 64.5822 117.8990 184.9747 228.4310 256.8434 281.2002 310.9747 339.1119 382.4288 415.1847 451.1242 502.9723 563.0494 584.5959 706.1933 750.8328 804.0029 816.6358 885.4187 930.1662 939.7009 970.5511 982.0199 1005.3070 1016.4711 1051.1641 1094.9058 1176.7000 1214.1887 1235.9129 1273.0630 1290.0199 1358.6209 1404.0024 1414.0234 1438.9827 1486.7834 1496.6849 1511.2920 1546.3254 1761.6241 3073.2730 3084.6094 3143.7376 3157.2207 3175.9591 3183.2889 3206.4374 3277.9246 Zero-point correction (Hartree): 0.140342 TS.isoprene2NO31OO.ringclose5.uumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88039214 Electronic state : 2-A Cartesian coordinates (Angs): O -2.501051 -0.784694 -0.226209 O -1.523252 -1.697869 -0.474226 C -0.485348 -1.354043 0.413997 C -0.233586 0.169062 0.257996 C -1.372998 0.736900 -0.580505 C -2.067514 1.868659 -0.258035 H -1.314122 0.461072 -1.625054 H -0.793275 -1.556303 1.440988 H 0.374927 -1.961763 0.153919 C -0.066827 0.868266 1.593291 O 0.894931 0.437395 -0.634849 H 0.673345 0.369966 2.211043 H -1.023058 0.836842 2.115042 H 0.223260 1.907505 1.447816 N 2.148225 0.017191 -0.237577 O 3.010286 0.370457 -0.976294 O 2.238339 -0.641493 0.762950 H -2.728652 2.318241 -0.983147 H -2.046392 2.300663 0.730994 Rotational constants (GHz): 1.9368000 0.8085800 0.7199400 Vibrational harmonic frequencies (cm-1): i783.8254 30.0368 78.9780 137.1734 169.8369 236.4506 287.8650 311.5095 349.7757 352.9091 384.1887 413.7991 463.4660 489.8721 547.0868 628.3369 674.4747 749.4880 798.5128 820.7685 888.8244 911.7809 948.8832 975.6429 982.8889 996.3971 1040.4248 1059.9597 1091.0278 1159.8643 1203.4381 1251.2768 1285.7506 1309.6683 1378.9336 1404.4197 1412.1138 1437.9422 1488.7951 1502.1145 1512.2106 1553.7231 1754.1669 3080.8369 3084.2852 3153.2882 3183.6590 3185.4475 3185.6363 3200.5851 3281.1943 Zero-point correction (Hartree): 0.140858 TS.isoprene2NO31OO.ringclose5.uupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87878275 Electronic state : 2-A Cartesian coordinates (Angs): O -2.108188 -1.009301 -0.395363 O -1.155151 -1.788252 0.190969 C -0.571687 -0.947007 1.157702 C -0.306499 0.421803 0.476029 C -0.909668 0.382749 -0.921093 C -1.643370 1.412251 -1.448162 H -0.404089 -0.274778 -1.613799 H -1.274935 -0.798073 1.978618 H 0.333759 -1.427898 1.518617 C -0.845961 1.546844 1.339608 O 1.111853 0.766859 0.418790 H -0.423187 1.472847 2.340318 H -1.928298 1.448306 1.408409 H -0.590597 2.518152 0.922600 N 1.985635 -0.097879 -0.214039 O 3.097795 0.322449 -0.256598 O 1.553965 -1.137661 -0.625682 H -1.881842 1.420166 -2.500878 H -2.069333 2.193845 -0.837053 Rotational constants (GHz): 1.6850400 0.9299000 0.8205300 Vibrational harmonic frequencies (cm-1): i802.2580 64.8765 80.2001 146.9243 196.9129 249.2787 303.3340 322.5092 333.4748 345.1481 388.8386 419.1534 447.6424 489.2568 546.7699 621.8836 686.2984 766.4120 779.7796 820.6886 883.8515 926.0202 947.1891 967.6282 981.2475 997.2570 1038.1199 1062.4252 1087.5863 1162.7245 1200.4979 1259.3736 1282.6460 1300.4302 1387.9425 1402.5064 1408.9105 1437.7437 1493.9011 1496.5144 1509.0791 1546.6958 1758.6369 3076.2070 3079.4306 3155.7315 3161.4424 3168.3936 3184.7649 3216.4986 3280.2906 Zero-point correction (Hartree): 0.140953 TS.isoprene2NO31OO.ringclose5.uutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88186631 Electronic state : 2-A Cartesian coordinates (Angs): O -2.415821 -0.141653 -0.851747 O -1.914162 -1.374269 -0.543791 C -1.318951 -1.189529 0.710168 C -0.261366 -0.074949 0.533783 C -0.740355 0.824915 -0.589743 C -1.090835 2.134837 -0.407745 H -0.424816 0.509029 -1.575396 H -2.064009 -0.856637 1.434122 H -0.861639 -2.128086 1.016547 C 0.020406 0.594968 1.865182 O 0.890908 -0.852475 0.090632 H 0.345099 -0.156919 2.584159 H -0.896329 1.046750 2.241071 H 0.781721 1.364259 1.778166 N 2.027315 -0.161821 -0.290390 O 2.921545 -0.882085 -0.600942 O 1.994180 1.036765 -0.273131 H -1.299077 2.764949 -1.258745 H -1.238741 2.557690 0.574755 Rotational constants (GHz): 1.7844600 0.8729000 0.7730100 Vibrational harmonic frequencies (cm-1): i747.7503 61.5744 70.9690 125.8423 189.8879 232.8443 248.5625 287.7214 316.1338 356.1528 399.2075 433.1683 448.7822 476.8653 552.4797 629.3193 657.0301 771.1512 785.8404 820.2976 874.0804 923.4447 931.0960 973.6227 977.2631 1003.6262 1026.8642 1059.8900 1090.5443 1172.1582 1216.8071 1242.8308 1273.3726 1297.8073 1374.2698 1400.7451 1412.6721 1440.7111 1482.0000 1496.1219 1511.9011 1548.3721 1756.3427 3077.2486 3081.8856 3147.0977 3159.2417 3180.2093 3183.5635 3200.0617 3280.3755 Zero-point correction (Hartree): 0.140472 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------- TS.isoprene2NO31OO.ringclose6.dpt 7.192e+41 0.00 0.00 1.438e+42 51.5 TS.isoprene2NO31OO.ringclose6.umt 6.712e+41 0.11 0.11 1.109e+42 39.7 TS.isoprene2NO31OO.ringclose6.utt 7.370e+41 1.42 1.42 1.337e+41 4.79 TS.isoprene2NO31OO.ringclose6.dtt 7.789e+41 1.64 1.64 9.849e+40 3.53 TS.isoprene2NO31OO.ringclose6.upt 6.183e+41 2.78 2.78 1.141e+40 0.408 TS.isoprene2NO31OO.ringclose6.boat.dpt 9.700e+41 4.83 4.83 5.588e+38 0.02 TS.isoprene2NO31OO.ringclose6.boat.umt 8.268e+41 4.92 4.92 4.062e+38 0.0145 TS.isoprene2NO31OO.ringclose6.boat.dtt 7.574e+41 5.33 5.33 1.858e+38 0.00665 TS.isoprene2NO31OO.ringclose6.boat.utt 9.805e+41 5.82 5.82 1.057e+38 0.00378 TS.isoprene2NO31OO.ringclose6.boat.upt 6.819e+41 6.53 6.53 2.225e+37 0.000797 TS.isoprene2NO31OO.ringclose6.dmt 6.613e+41 7.35 7.35 5.349e+36 0.000192 TS.isoprene2NO31OO.ringclose6.boat.dmt 6.211e+41 8.29 8.29 1.028e+36 3.68e-05 TS.isoprene2NO31OO.ringclose6.boat.upm 9.248e+41 9.10 9.10 3.899e+35 1.4e-05 Total 2.793e+42 100 TS.isoprene2NO31OO.ringclose6.boat.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87273086 Electronic state : 2-A Cartesian coordinates (Angs): C 1.144008 -1.399044 1.035024 C 0.654975 -0.142202 1.288814 C 0.124588 0.729390 0.184664 C 0.808176 0.329159 -1.145555 O 2.191619 0.234475 -0.867214 O 2.463995 -0.986525 -0.309895 H 0.668671 -2.047020 0.319136 H 1.739257 -1.886788 1.794716 H 0.972989 0.376909 2.184050 C 0.447509 2.183773 0.496951 O -1.331424 0.796937 0.036939 H 0.438035 -0.612788 -1.542308 H 0.689511 1.125583 -1.879549 H 1.529513 2.298779 0.535926 H 0.019393 2.465749 1.457035 H 0.045636 2.834652 -0.277530 N -2.051214 -0.363066 -0.150488 O -3.227094 -0.183950 -0.137251 O -1.449601 -1.388447 -0.309761 Rotational constants (GHz): 1.9312500 0.8651400 0.7459700 Vibrational harmonic frequencies (cm-1): i826.6949 59.5351 100.1796 132.7402 205.9165 247.5519 285.7367 291.1297 319.4720 366.8878 377.0375 393.0924 452.5473 516.3582 555.6066 636.8444 741.2919 773.8942 798.4182 822.5332 891.0280 932.3730 970.1315 974.1263 985.2407 993.5731 1037.4215 1054.9472 1121.2013 1145.1350 1223.2753 1248.3221 1294.3820 1301.8313 1359.1315 1404.6770 1411.9695 1441.4942 1490.9332 1494.8154 1507.7243 1560.0850 1756.9168 3076.2655 3098.0209 3159.1411 3162.6378 3164.4032 3185.1082 3192.3622 3288.6472 Zero-point correction (Hartree): 0.141256 TS.isoprene2NO31OO.ringclose6.boat.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87801420 Electronic state : 2-A Cartesian coordinates (Angs): C 1.155919 -1.665189 0.470969 C 0.555868 -0.562521 1.013572 C 0.120197 0.544744 0.106262 C 1.269776 0.776291 -0.931123 O 2.504052 0.548332 -0.301203 O 2.732612 -0.804505 -0.248894 H 0.883271 -1.998762 -0.520414 H 1.600684 -2.409297 1.115518 H 0.664860 -0.332018 2.063882 C -0.188095 1.834029 0.841876 O -0.965311 0.149688 -0.783599 H 1.148377 0.101863 -1.778330 H 1.271587 1.811499 -1.268857 H 0.744691 2.209862 1.264291 H -0.901407 1.682210 1.646632 H -0.575308 2.577563 0.146034 N -2.146865 -0.254810 -0.185246 O -2.987061 -0.547188 -0.975651 O -2.195628 -0.274248 1.011677 Rotational constants (GHz): 2.1819800 0.7653000 0.7164400 Vibrational harmonic frequencies (cm-1): i731.6223 55.0860 85.3509 114.3156 170.9013 249.4925 257.8897 302.7499 312.9891 350.5083 396.2705 415.8492 462.8616 531.0573 571.1807 631.5831 742.0184 761.4454 813.4280 819.3967 901.4488 919.0035 950.2050 974.8739 981.0503 987.8375 1043.4448 1061.7352 1117.8557 1152.1611 1221.6437 1242.6755 1281.9056 1304.9076 1359.4264 1401.0705 1414.3227 1438.1423 1485.2283 1492.2828 1510.3205 1568.8691 1756.4945 3072.1464 3087.0710 3142.1211 3152.4409 3175.4642 3178.1218 3214.1605 3265.8558 Zero-point correction (Hartree): 0.141016 TS.isoprene2NO31OO.ringclose6.boat.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87724852 Electronic state : 2-A Cartesian coordinates (Angs): C 1.811587 -1.490623 0.465395 C 1.222689 -0.488142 1.184460 C 0.113234 0.303565 0.561754 C 0.620192 0.781811 -0.845796 O 2.025186 0.864584 -0.838024 O 2.549640 -0.394197 -0.944365 H 1.234069 -2.050208 -0.256149 H 2.700952 -1.972893 0.844050 H 1.732570 -0.038670 2.025019 C -0.311884 1.452727 1.455218 O -0.959682 -0.681221 0.412788 H 0.298631 0.078884 -1.614834 H 0.256797 1.780803 -1.070917 H 0.548723 2.108178 1.592960 H -0.621201 1.076160 2.429247 H -1.117749 2.031080 1.012857 N -2.081694 -0.293014 -0.292462 O -2.935288 -1.120751 -0.301780 O -2.079337 0.791802 -0.808767 Rotational constants (GHz): 1.9896800 0.7836500 0.7568600 Vibrational harmonic frequencies (cm-1): i741.5978 54.5226 95.5727 138.9090 173.8804 250.4955 261.3705 293.6573 325.8955 374.0349 399.4446 420.7414 441.6578 522.4439 566.4208 616.9241 745.3650 760.3899 789.4493 820.4679 899.0975 936.9457 944.0671 963.4593 973.0028 993.1951 1040.2371 1063.9496 1114.7032 1157.2579 1216.5265 1232.7842 1286.4571 1317.1723 1368.2918 1398.9998 1413.4074 1438.1124 1472.1596 1492.2989 1507.4776 1568.5930 1753.4426 3074.2351 3087.6899 3144.6329 3170.2083 3178.1730 3178.9714 3210.3546 3269.0995 Zero-point correction (Hartree): 0.141056 TS.isoprene2NO31OO.ringclose6.boat.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87794186 Electronic state : 2-A Cartesian coordinates (Angs): C 1.842890 1.404462 -0.592629 C 0.575501 0.891995 -0.651726 C 0.093859 0.054710 0.487178 C 1.191128 -1.028396 0.754938 O 1.942144 -1.279346 -0.400724 O 2.834745 -0.249630 -0.570207 H 2.279641 1.683564 0.356068 H 2.263518 1.884907 -1.463553 H 0.080709 0.776790 -1.604896 C -0.201015 0.789448 1.787603 O -1.040493 -0.765010 0.089517 H 1.848390 -0.674222 1.549844 H 0.714064 -1.964234 1.042124 H -1.038576 1.470521 1.676794 H 0.676242 1.364408 2.079714 H -0.416945 0.066116 2.574523 N -2.189524 -0.110214 -0.320113 O -3.079898 -0.857175 -0.571836 O -2.168318 1.087452 -0.382001 Rotational constants (GHz): 2.1751500 0.7490000 0.7072600 Vibrational harmonic frequencies (cm-1): i710.6932 57.6423 83.9251 133.8525 186.0769 229.0209 257.0036 283.3257 339.8389 382.4659 398.8099 416.6323 460.0195 504.1943 588.2369 639.2300 724.8045 771.3465 801.3045 819.6760 906.3853 912.4861 934.2772 968.5900 980.9310 1001.1588 1045.3071 1073.0287 1116.0731 1170.9114 1180.9030 1239.1610 1288.4982 1309.3690 1372.7515 1396.7147 1411.2156 1444.7097 1472.4860 1488.1123 1507.1358 1569.8645 1757.1932 3076.1046 3081.7442 3147.3328 3152.3057 3174.9215 3189.3932 3221.5825 3264.9299 Zero-point correction (Hartree): 0.141094 TS.isoprene2NO31OO.ringclose6.boat.upm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87080854 Electronic state : 2-A Cartesian coordinates (Angs): C -2.190714 -0.232937 0.979841 C -0.940719 0.301336 1.145196 C -0.264616 0.903336 -0.044927 C -0.540123 -0.002750 -1.273807 O -0.562956 -1.348593 -0.862620 O -1.786517 -1.619876 -0.299221 H -2.880185 0.189786 0.262443 H -2.642551 -0.791025 1.787129 H -0.333921 0.053576 2.002426 C -0.680299 2.335965 -0.342923 O 1.170923 1.018698 0.171153 H -1.495239 0.264221 -1.727681 H 0.265932 0.102432 -1.998784 H -0.360826 2.990179 0.465123 H -1.764164 2.386812 -0.429596 H -0.227227 2.669814 -1.275987 N 1.838717 -0.225659 0.243179 O 1.793602 -0.782178 1.295555 O 2.418197 -0.532536 -0.750817 Rotational constants (GHz): 1.5948400 1.0440600 0.8844000 Vibrational harmonic frequencies (cm-1): i737.8205 52.8340 82.7693 116.1174 199.4442 220.4493 252.7652 293.8198 305.7982 356.3528 391.3448 420.8225 476.2787 522.7780 585.1888 649.2121 680.8139 732.3797 771.6776 852.4346 901.9902 907.2383 923.7959 948.3907 979.8384 1008.9325 1037.6441 1066.0695 1114.5169 1160.3560 1195.0446 1236.8048 1273.8392 1297.3603 1360.9531 1402.2702 1415.3460 1439.8757 1475.7363 1484.9074 1499.6242 1567.6898 1769.9340 3073.5002 3083.0393 3151.1235 3154.2735 3164.9019 3171.0926 3236.2762 3261.0594 Zero-point correction (Hartree): 0.140624 TS.isoprene2NO31OO.ringclose6.boat.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87539282 Electronic state : 2-A Cartesian coordinates (Angs): C -2.069112 0.224177 1.288170 C -0.704358 0.302838 1.181655 C -0.123666 0.748570 -0.118160 C -0.643446 -0.210890 -1.249969 O -1.253416 -1.358992 -0.721981 O -2.440903 -0.993748 -0.152753 H -2.706916 0.937863 0.787217 H -2.500316 -0.261892 2.151447 H -0.073160 -0.250408 1.860971 C -0.469511 2.189107 -0.479357 O 1.329134 0.813816 -0.079270 H -1.370283 0.331607 -1.856129 H 0.184643 -0.548512 -1.870695 H -0.044680 2.874377 0.249945 H -1.550288 2.308190 -0.498645 H -0.074866 2.424845 -1.467210 N 2.030615 -0.359226 0.143150 O 3.206696 -0.187626 0.201885 O 1.406255 -1.376487 0.240494 Rotational constants (GHz): 1.9227600 0.8826700 0.7642500 Vibrational harmonic frequencies (cm-1): i750.4497 64.9594 74.3315 138.3467 180.6242 250.7489 290.3458 324.2564 331.8963 366.0455 399.5999 407.7050 462.8612 484.8078 574.5340 645.0267 731.5089 764.5298 791.1556 820.3786 902.9184 923.5901 932.7569 972.9394 982.2174 1001.2160 1041.1283 1072.6345 1116.4586 1150.5575 1179.1268 1248.2409 1279.9628 1305.4566 1379.6161 1403.9792 1406.8222 1444.7609 1475.8842 1490.9000 1499.4978 1562.6860 1760.7852 3076.5664 3079.5489 3149.8579 3156.5627 3172.0220 3178.0058 3224.8731 3262.0782 Zero-point correction (Hartree): 0.141104 TS.isoprene2NO31OO.ringclose6.boat.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87634936 Electronic state : 2-A Cartesian coordinates (Angs): C 2.464778 0.936644 -0.514880 C 1.159684 0.855299 -0.916077 C 0.118958 0.475508 0.091563 C 0.632795 -0.805161 0.823668 O 1.516625 -1.523700 0.001148 O 2.734748 -0.897548 0.001904 H 2.715490 1.248973 0.489198 H 3.239626 1.069911 -1.255363 H 0.905641 0.725544 -1.958405 C -0.189657 1.604113 1.070486 O -1.017993 0.170457 -0.772570 H 1.144629 -0.503953 1.739148 H -0.189140 -1.473403 1.062700 H -0.729297 2.397658 0.556111 H 0.751307 2.013063 1.434379 H -0.771763 1.257304 1.918823 N -2.208048 -0.208362 -0.189607 O -3.086036 -0.343916 -0.979926 O -2.238533 -0.364665 1.000956 Rotational constants (GHz): 2.2447500 0.7406800 0.6993900 Vibrational harmonic frequencies (cm-1): i736.4628 51.2192 88.7918 127.0287 170.8151 216.2655 279.2026 309.0307 313.3033 355.6789 390.1668 431.0090 439.2611 503.5971 586.8028 637.1252 728.3042 759.9304 799.9279 820.9310 903.0455 923.5628 941.3653 975.3074 985.0774 1003.1652 1039.5594 1072.0546 1117.5249 1152.0505 1173.7074 1243.8829 1279.6934 1306.6265 1363.7457 1399.1016 1411.3483 1440.4273 1476.6915 1488.3291 1504.4934 1568.8847 1755.2790 3082.0287 3084.5341 3155.9449 3173.4975 3174.9224 3177.1411 3217.7137 3263.3576 Zero-point correction (Hartree): 0.140933 TS.isoprene2NO31OO.ringclose6.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87441442 Electronic state : 2-A Cartesian coordinates (Angs): C 1.269047 -0.912844 1.422047 C 0.824065 0.377669 1.278238 C 0.155434 0.903691 0.041230 C 0.833544 0.346196 -1.242127 O 1.427767 -0.920209 -1.083178 O 2.403505 -0.832751 -0.130853 H 0.766390 -1.753265 0.974952 H 1.920798 -1.135111 2.257054 H 1.231047 1.135925 1.935029 C 0.252024 2.424763 0.001741 O -1.308314 0.757463 0.033104 H 0.101208 0.241289 -2.042232 H 1.605718 1.058613 -1.536295 H 1.298563 2.716148 0.068116 H -0.294288 2.855294 0.838386 H -0.166308 2.807771 -0.928097 N -1.869077 -0.497740 -0.028265 O -3.049365 -0.486254 0.129001 O -1.146628 -1.428167 -0.245053 Rotational constants (GHz): 1.6963700 0.9746900 0.8211200 Vibrational harmonic frequencies (cm-1): i717.1294 54.9955 99.6250 126.0574 187.7810 250.1091 277.6311 300.8780 340.1894 365.5079 394.5540 418.3219 446.8811 504.1817 562.8835 619.9880 743.2882 765.9711 802.6802 822.5443 910.7648 940.2939 959.5351 978.1885 999.7073 1013.5862 1059.1184 1080.7575 1116.4493 1152.7415 1195.3529 1239.3997 1306.6396 1321.5511 1392.7975 1407.9965 1414.6111 1450.4926 1473.0278 1494.2289 1501.7517 1560.8552 1757.8183 3073.9451 3077.9443 3142.3152 3155.8959 3163.9013 3180.0172 3191.6838 3288.3376 Zero-point correction (Hartree): 0.141442 TS.isoprene2NO31OO.ringclose6.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02039086 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90613978 T1 diagnostic: 0.029264 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86257563 E(MP3/Aug-CC-pVTZ) (Hartree): -624.87399084 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88665859 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89270514 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66007597 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63290264 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88587570 Electronic state : 2-A Cartesian coordinates (Angs): C 1.055260 -1.324365 1.091123 C 0.583647 -0.053340 1.269952 C 0.150780 0.751905 0.090439 C 1.387436 0.890450 -0.842886 O 1.975321 -0.360838 -1.083893 O 2.598876 -0.791499 0.057646 H 0.711948 -1.931081 0.264977 H 1.494247 -1.855097 1.924079 H 0.789138 0.487420 2.183564 C -0.376737 2.136942 0.419467 O -0.767384 0.022293 -0.769921 H 1.073950 1.276675 -1.812925 H 2.103890 1.562171 -0.369247 H 0.401089 2.700031 0.934458 H -1.249632 2.085160 1.062795 H -0.635955 2.664375 -0.497919 N -1.949472 -0.417621 -0.199071 O -2.615191 -1.052915 -0.953793 O -2.172208 -0.126524 0.941855 Rotational constants (GHz): 1.8642200 0.8600600 0.8066500 Vibrational harmonic frequencies (cm-1): i667.9293 59.9399 106.5706 127.4477 180.1487 201.8597 268.6983 277.4498 328.0867 347.6559 403.3462 425.1441 476.9200 529.2945 569.1379 611.4034 725.6269 783.5100 814.4401 824.3717 905.8754 927.3854 951.8390 976.0740 995.6742 1016.8486 1049.1157 1072.8483 1114.7650 1158.4847 1199.7858 1238.8792 1282.2397 1315.7498 1367.5638 1402.0728 1416.3425 1439.8962 1469.2264 1490.2014 1511.5991 1569.8310 1755.3148 3076.2346 3081.4118 3142.8177 3149.1462 3175.1214 3183.3119 3210.4095 3265.3265 Zero-point correction (Hartree): 0.141184 TS.isoprene2NO31OO.ringclose6.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88332997 Electronic state : 2-A Cartesian coordinates (Angs): C -1.950800 -0.482793 -1.302988 C -1.358772 0.717538 -1.021541 C -0.162754 0.771168 -0.123196 C -0.653429 0.266870 1.263763 O -1.276671 -0.986263 1.120584 O -2.493844 -0.825318 0.517627 H -1.369491 -1.392549 -1.323336 H -2.896756 -0.502514 -1.825831 H -1.905240 1.641897 -1.150090 C 0.434301 2.165466 -0.040429 O 0.746894 -0.193498 -0.734486 H 0.175006 0.125734 1.952568 H -1.359120 0.998580 1.659370 H -0.363659 2.871636 0.186749 H 0.866395 2.435997 -1.002844 H 1.195458 2.239222 0.729458 N 1.943855 -0.482602 -0.110892 O 2.577945 -1.301790 -0.694457 O 2.220569 0.098208 0.902799 Rotational constants (GHz): 1.8288000 0.8612600 0.8123600 Vibrational harmonic frequencies (cm-1): i670.7880 56.0789 87.2832 155.7872 173.4790 200.4475 270.4219 297.6745 320.3970 354.5887 401.0684 427.7134 483.8280 517.4576 561.7125 609.7553 735.6446 766.5635 814.3350 823.6110 894.6003 933.7918 953.1297 973.9389 995.0109 1016.3444 1042.7342 1073.3754 1112.4258 1169.0333 1190.7821 1233.0047 1287.0138 1308.8527 1358.2131 1401.4152 1415.6797 1437.4343 1481.0010 1492.7049 1509.4857 1567.4864 1755.9751 3080.3061 3086.7438 3149.5355 3172.3284 3182.4938 3184.8773 3206.9829 3274.3847 Zero-point correction (Hartree): 0.141244 TS.isoprene2NO31OO.ringclose6.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.01971615 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90548597 T1 diagnostic: 0.029165 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86190166 E(MP3/Aug-CC-pVTZ) (Hartree): -624.87359240 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88586322 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89215046 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65899292 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63191349 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88583176 Electronic state : 2-A Cartesian coordinates (Angs): C 1.730606 1.590019 -0.062129 C 0.520422 1.054297 -0.405612 C 0.081403 -0.217709 0.233342 C 1.099673 -1.305611 -0.243442 O 2.393194 -0.888379 0.109011 O 2.788871 0.121909 -0.732625 H 2.140590 1.454500 0.927997 H 2.127389 2.419411 -0.630099 H 0.049042 1.325632 -1.341010 C 0.011834 -0.211718 1.752294 O -1.139939 -0.723240 -0.358415 H 0.916417 -2.243138 0.281482 H 1.017788 -1.440620 -1.321056 H -0.557677 0.634194 2.124629 H 1.023636 -0.164722 2.150912 H -0.444034 -1.140440 2.094711 N -2.278621 0.053050 -0.207123 O -3.251647 -0.463737 -0.654783 O -2.163782 1.119468 0.326258 Rotational constants (GHz): 2.4377600 0.7237100 0.6752200 Vibrational harmonic frequencies (cm-1): i661.0485 64.9817 106.3109 127.1029 177.8813 202.4190 274.0132 308.7601 315.7880 361.4468 410.9496 438.5665 460.3466 484.1066 546.0025 687.9020 743.5762 767.5058 803.3108 818.7395 917.0417 929.8752 959.2417 965.4899 991.2376 1007.3451 1042.6963 1076.7902 1113.8104 1156.9227 1190.5425 1241.6418 1284.1443 1319.9675 1352.2553 1397.9380 1410.1576 1444.0972 1483.0314 1497.1487 1508.5637 1573.1694 1760.0061 3081.1700 3085.6984 3152.2526 3153.7113 3180.5403 3184.5527 3203.2506 3268.4514 Zero-point correction (Hartree): 0.141320 TS.isoprene2NO31OO.ringclose6.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88173842 Electronic state : 2-A Cartesian coordinates (Angs): C -1.946275 -0.289321 1.411153 C -0.595138 -0.167715 1.221723 C -0.104959 0.635019 0.062767 C -0.628091 -0.031474 -1.248728 O -2.026519 -0.164081 -1.139392 O -2.312659 -1.176011 -0.259395 H -2.632258 0.493967 1.125993 H -2.313445 -0.989161 2.148856 H 0.077000 -0.869104 1.691006 C -0.553006 2.091092 0.103745 O 1.342628 0.779281 0.017994 H -0.445674 0.631169 -2.095262 H -0.172795 -1.004928 -1.404180 H -0.257380 2.552922 1.042830 H -1.634419 2.137231 0.002293 H -0.101218 2.636285 -0.723140 N 2.145666 -0.349405 0.002710 O 3.304157 -0.082818 -0.003929 O 1.620559 -1.427391 -0.004194 Rotational constants (GHz): 2.0546900 0.7974100 0.7416900 Vibrational harmonic frequencies (cm-1): i686.5914 59.9362 91.1946 151.4124 217.3055 221.5013 266.0373 305.8719 338.7669 365.4242 385.5860 426.1538 448.5099 469.8605 538.2933 678.8108 746.0482 772.0345 785.6848 819.1239 925.8233 931.0499 962.5683 985.6578 990.6767 994.3606 1040.5761 1077.6045 1107.9109 1149.1152 1175.9367 1251.9837 1289.1951 1323.2665 1360.0429 1400.4713 1405.9834 1444.9068 1486.2599 1496.7153 1502.1708 1566.6193 1758.8463 3084.1817 3095.6678 3162.5064 3175.2475 3180.3369 3182.9629 3233.2755 3268.4386 Zero-point correction (Hartree): 0.141469 TS.isoprene2NO31OO.ringclose6.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88372371 Electronic state : 2-A Cartesian coordinates (Angs): C -2.404367 -1.193030 0.056231 C -1.084583 -1.272557 -0.287441 C -0.100893 -0.281268 0.248147 C -0.547463 1.119297 -0.288858 O -1.908289 1.303374 0.020445 O -2.684188 0.515879 -0.787222 H -2.720063 -0.785252 1.005036 H -3.120587 -1.825909 -0.448552 H -0.780777 -1.827794 -1.164362 C 0.015575 -0.299180 1.763489 O 1.133702 -0.722197 -0.393139 H -0.020225 1.921498 0.218386 H -0.388089 1.164204 -1.367059 H 0.287897 -1.295654 2.105817 H -0.950953 -0.034616 2.188489 H 0.747907 0.424359 2.110710 N 2.276113 0.031158 -0.221887 O 3.245291 -0.493549 -0.668130 O 2.181296 1.096680 0.322464 Rotational constants (GHz): 2.3979300 0.7240900 0.6752300 Vibrational harmonic frequencies (cm-1): i670.5688 59.9255 102.9826 136.8412 181.5368 199.7964 280.5182 286.3887 335.2454 348.3685 394.7072 431.0676 452.5334 467.5380 537.7375 679.3506 757.8408 760.3479 781.7234 820.4277 921.5069 947.9163 961.9424 976.7638 995.1259 1003.6019 1046.7185 1075.2831 1115.2366 1144.7216 1173.0017 1248.5738 1286.7680 1321.5963 1359.1389 1398.4151 1410.9449 1443.6313 1485.1124 1494.7099 1507.8990 1576.3029 1756.6411 3086.5672 3087.8098 3161.6364 3176.7713 3181.4982 3182.0367 3210.5141 3269.0215 Zero-point correction (Hartree): 0.141297 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.isoprene2NO31OO.1-5HshiftCH3.uhtt 2.824e+42 0.24 0.24 3.757e+42 28.9 TS.isoprene2NO31OO.1-5HshiftCH3.dptt 1.583e+42 0.00 0.00 3.167e+42 24.4 TS.isoprene2NO31OO.1-5HshiftCH3.dltt 1.710e+42 0.27 0.27 2.160e+42 16.6 TS.isoprene2NO31OO.1-5HshiftCH3.umtt 3.561e+42 0.78 0.78 1.899e+42 14.6 TS.isoprene2NO31OO.1-5HshiftCH3.ummt 2.801e+42 1.43 1.43 5.040e+41 3.88 TS.isoprene2NO31OO.1-5HshiftCH3.uhmt 2.206e+42 1.40 1.40 4.164e+41 3.21 TS.isoprene2NO31OO.1-5HshiftCH3.dlpt 1.795e+42 1.29 1.29 4.043e+41 3.11 TS.isoprene2NO31OO.1-5HshiftCH3.dppt 2.536e+42 1.50 1.50 4.019e+41 3.09 TS.isoprene2NO31OO.1-5HshiftCH3.dctt 1.414e+42 1.57 1.57 2.006e+41 1.54 TS.isoprene2NO31OO.1-5HshiftCH3.dlmt 2.839e+42 3.04 3.04 3.354e+40 0.258 TS.isoprene2NO31OO.1-5HshiftCH3.uhpp 5.083e+42 3.72 3.72 1.886e+40 0.145 TS.isoprene2NO31OO.1-5HshiftCH3.dpmt 2.042e+42 3.49 3.49 1.129e+40 0.0869 TS.isoprene2NO31OO.1-5HshiftCH3.dcmt 2.120e+42 3.79 3.79 7.080e+39 0.0545 TS.isoprene2NO31OO.1-5HshiftCH3.umpp 6.503e+42 4.54 4.54 6.095e+39 0.0469 TS.isoprene2NO31OO.1-5HshiftCH3.ulpp 1.976e+42 4.36 4.36 2.506e+39 0.0193 TS.isoprene2NO31OO.1-5HshiftCH3.ucpp 2.566e+42 4.60 4.60 2.176e+39 0.0168 Total 1.299e+43 100 TS.isoprene2NO31OO.1-5HshiftCH3.dcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85989812 Electronic state : 2-A Cartesian coordinates (Angs): H -0.828375 -1.527184 1.044982 O -1.309283 -2.205242 0.222527 O -1.829934 -1.240067 -0.623169 C -0.761668 -0.424804 -1.029628 C -0.300374 0.443421 0.176573 C -0.399519 -0.311192 1.485350 H -1.135635 0.209471 -1.829748 H 0.062030 -1.042621 -1.380389 H 0.521535 -0.495996 2.022076 H -1.240203 -0.016054 2.102846 C -1.082774 1.733202 0.287609 O 1.041532 0.948114 -0.104155 C -2.307659 1.919311 -0.171552 H -0.574881 2.508203 0.849918 H -2.851462 1.151865 -0.707122 H -2.819311 2.855368 0.001415 N 2.099536 0.052988 -0.107295 O 3.141285 0.578644 -0.334322 O 1.866590 -1.103149 0.108742 Rotational constants (GHz): 1.6151800 0.9214400 0.6936800 Vibrational harmonic frequencies (cm-1): i1863.2390 44.8594 69.4314 96.8858 147.6108 210.8438 244.1711 314.0359 327.9516 376.8830 393.0056 413.1369 459.8157 510.5301 540.9990 624.9188 697.9807 740.8283 756.9704 788.7045 818.1812 914.9190 941.5983 957.0133 993.0152 999.5344 1013.2558 1038.1285 1048.6686 1129.3447 1134.3193 1148.5516 1165.3774 1238.7876 1314.5028 1329.3555 1383.8449 1398.1932 1453.1244 1456.9889 1491.6244 1607.0782 1734.8783 1760.4488 3108.1323 3144.5215 3171.1836 3173.1400 3188.0110 3243.9090 3260.3514 Zero-point correction (Hartree): 0.135596 TS.isoprene2NO31OO.1-5HshiftCH3.dctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86352515 Electronic state : 2-A Cartesian coordinates (Angs): H -1.657172 -1.182340 1.077005 O -2.606665 -1.372714 0.419210 O -2.527261 -0.303090 -0.458653 C -1.258799 -0.334329 -1.053374 C -0.190632 0.065033 0.004117 C -0.356239 -0.801252 1.223970 H -1.270346 0.380544 -1.873177 H -1.031921 -1.335481 -1.421133 H 0.147360 -1.762122 1.178454 H -0.309806 -0.305613 2.185692 C -0.204212 1.536587 0.331869 O 1.015298 -0.274952 -0.755476 C -1.155890 2.388933 -0.009910 H 0.630640 1.873584 0.933150 H -2.033569 2.099617 -0.571245 H -1.091003 3.423925 0.295950 N 2.227143 -0.214844 -0.092190 O 3.149240 -0.486887 -0.791618 O 2.221945 0.085387 1.069112 Rotational constants (GHz): 1.9429300 0.7502900 0.6715000 Vibrational harmonic frequencies (cm-1): i1849.8931 59.9023 98.9648 113.9503 130.9963 173.6455 245.8230 289.8948 326.5922 356.3401 400.1908 431.0983 471.4060 489.3388 528.1309 636.3115 705.6690 748.7437 768.6523 791.4582 818.2201 936.3300 946.5213 968.7356 972.7144 1008.9565 1019.6740 1047.8238 1066.4382 1114.5057 1140.9155 1145.9513 1181.8463 1260.5619 1315.2228 1339.3831 1366.1164 1398.2453 1447.2757 1463.6446 1492.5644 1589.1716 1736.3943 1756.2169 3088.7156 3130.1787 3163.4657 3178.9410 3203.1993 3230.2240 3263.4606 Zero-point correction (Hartree): 0.135685 TS.isoprene2NO31OO.1-5HshiftCH3.dlmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86108365 Electronic state : 2-A Cartesian coordinates (Angs): H -1.463911 -1.158964 1.045686 O -2.132554 -1.670227 0.233985 O -2.281339 -0.623693 -0.661980 C -0.995286 -0.246708 -1.075000 C -0.287244 0.478968 0.117368 C -0.669990 -0.128274 1.448286 H -1.124411 0.443524 -1.906343 H -0.427126 -1.123679 -1.378642 H 0.128172 -0.563152 2.034734 H -1.382261 0.458384 2.018263 C -0.701844 1.928840 0.096153 O 1.140107 0.504699 -0.126935 C 0.094755 2.978827 0.005167 H -1.778789 2.045342 0.163253 H 1.168461 2.880751 -0.062904 H -0.321609 3.976081 -0.003693 N 1.839914 -0.688205 -0.058881 O 3.002474 -0.546013 -0.262889 O 1.231278 -1.691111 0.186565 Rotational constants (GHz): 1.3939000 1.0290600 0.6966700 Vibrational harmonic frequencies (cm-1): i1853.3302 33.1546 71.1444 100.3987 154.1726 182.7873 247.6327 301.6818 332.4241 365.5741 395.2896 427.3444 473.6211 508.4944 543.8618 629.8472 697.3719 738.2767 766.5722 796.8320 818.1479 918.1209 940.1481 959.6756 994.5337 1001.2657 1024.1902 1048.0042 1051.0409 1100.4217 1133.0576 1149.8780 1175.1318 1234.4646 1311.5060 1325.7366 1375.5541 1401.7540 1453.6372 1458.0603 1483.5725 1610.3232 1735.2447 1762.0844 3101.3382 3141.1381 3166.3422 3173.9455 3187.4550 3241.6443 3272.9769 Zero-point correction (Hartree): 0.135589 TS.isoprene2NO31OO.1-5HshiftCH3.dlpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86387347 Electronic state : 2-A Cartesian coordinates (Angs): H -2.236596 -0.186407 1.151203 O -2.844905 -0.866452 0.427616 O -2.441612 -0.334582 -0.786940 C -1.053384 -0.524453 -0.883821 C -0.323672 0.392314 0.154289 C -1.262376 0.759392 1.280784 H -0.782219 -0.266582 -1.903385 H -0.807946 -1.565557 -0.674735 H -0.824867 0.714916 2.271002 H -1.866517 1.637990 1.081503 C 0.189351 1.665688 -0.472307 O 0.732091 -0.327284 0.834878 C 1.354687 2.230186 -0.211609 H -0.518596 2.129193 -1.151552 H 2.064801 1.788862 0.476791 H 1.638544 3.157594 -0.687416 N 1.748706 -0.834569 0.037321 O 2.669150 -1.242173 0.670521 O 1.593378 -0.817858 -1.149659 Rotational constants (GHz): 1.7572200 0.8374400 0.7285500 Vibrational harmonic frequencies (cm-1): i1821.0888 50.7782 73.3533 106.5779 141.6253 190.8392 266.7717 293.0182 305.4580 353.5726 403.1461 404.1080 501.8744 538.6589 564.6063 628.9721 700.9899 716.0123 771.4798 785.4760 821.0642 921.3887 945.2428 962.7264 984.1623 992.3750 1020.2627 1037.3447 1053.7835 1121.7235 1133.8731 1150.8336 1168.3788 1235.5632 1318.4520 1322.7128 1382.0462 1409.1779 1436.7697 1451.4218 1472.5450 1635.0065 1733.3693 1764.9653 3095.0105 3135.5122 3167.6803 3176.0952 3178.9026 3234.7108 3259.5768 Zero-point correction (Hartree): 0.135597 TS.isoprene2NO31OO.1-5HshiftCH3.dltt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86530443 Electronic state : 2-A Cartesian coordinates (Angs): H -2.025949 -1.005399 0.904584 O -2.991608 -0.861493 0.257738 O -2.655444 0.276963 -0.460550 C -1.425365 0.034923 -1.083673 C -0.313802 0.054663 0.016479 C -0.674627 -0.943503 1.082305 H -1.259312 0.843660 -1.791743 H -1.427131 -0.935632 -1.582148 H -0.380356 -1.965815 0.867578 H -0.536253 -0.635911 2.111425 C -0.174027 1.454284 0.548515 O 0.828100 -0.340687 -0.777880 C 0.761039 2.315086 0.189356 H -0.950150 1.736059 1.250929 H 1.538499 2.059227 -0.520161 H 0.780159 3.313885 0.600615 N 2.026834 -0.533130 -0.094951 O 2.945774 -0.705510 -0.830641 O 2.002345 -0.515634 1.099543 Rotational constants (GHz): 2.0416900 0.7557800 0.6880300 Vibrational harmonic frequencies (cm-1): i1842.3248 57.8197 92.1345 103.9262 125.1788 162.3828 250.3841 287.5412 323.2149 358.5038 377.5386 432.3542 472.6589 528.9636 545.0346 645.7760 672.2469 743.1425 754.3168 806.1858 825.5324 930.5968 942.5783 969.3279 985.9524 994.7157 1020.4579 1037.6495 1053.6646 1104.0178 1137.2390 1150.5164 1183.9273 1245.6755 1303.3985 1328.4825 1360.2622 1404.5999 1450.4443 1458.4689 1483.8620 1589.4856 1741.7653 1764.7284 3081.7960 3133.3715 3164.3031 3169.3572 3189.1728 3230.7161 3258.7155 Zero-point correction (Hartree): 0.135401 TS.isoprene2NO31OO.1-5HshiftCH3.dpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86011846 Electronic state : 2-A Cartesian coordinates (Angs): H -1.365937 -1.147775 1.091620 O -1.886775 -1.852032 0.321801 O -1.927950 -1.041076 -0.800587 C -0.615236 -0.619852 -1.064471 C -0.223607 0.403528 0.049753 C -0.472518 -0.163425 1.419138 H -0.636346 -0.120202 -2.031579 H 0.060001 -1.471825 -1.072468 H 0.323982 -0.752881 1.851973 H -0.999843 0.483858 2.108761 C -0.989319 1.677230 -0.208311 O 1.158159 0.847295 -0.169811 C -2.212990 1.910060 0.232037 H -0.489947 2.379048 -0.865749 H -2.743745 1.208377 0.862758 H -2.736015 2.812998 -0.048784 N 2.195543 -0.050808 -0.007300 O 3.261717 0.451869 -0.161362 O 1.932484 -1.191204 0.258172 Rotational constants (GHz): 1.7931600 0.8407900 0.6779400 Vibrational harmonic frequencies (cm-1): i1860.4513 55.6697 68.9299 89.0565 150.9664 181.1099 263.2107 310.1005 345.6651 355.4748 384.2021 420.9815 453.9606 467.3654 527.7516 650.5919 667.2701 749.8188 765.6943 788.8256 818.0483 927.4155 941.5482 960.3152 990.0585 1000.8598 1017.4773 1031.3730 1053.7497 1094.7392 1120.8472 1137.6651 1165.0309 1254.0264 1324.1570 1327.5652 1366.0183 1398.2069 1445.1616 1468.2849 1488.0767 1581.5281 1737.4817 1756.9049 3103.2671 3154.7742 3171.7216 3172.2594 3192.0312 3251.3224 3259.3334 Zero-point correction (Hartree): 0.135341 TS.isoprene2NO31OO.1-5HshiftCH3.dppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86335483 Electronic state : 2-A Cartesian coordinates (Angs): H -1.940738 -1.183812 0.901211 O -2.429873 -1.560403 -0.088171 O -2.194392 -0.461096 -0.896569 C -0.802764 -0.291929 -0.976378 C -0.240244 0.168850 0.406364 C -1.167608 -0.251296 1.525091 H -0.626210 0.454539 -1.744234 H -0.332354 -1.238067 -1.246352 H -0.686847 -0.711917 2.379925 H -1.935738 0.477691 1.755581 C 0.017200 1.654955 0.500852 O 0.975415 -0.567511 0.720090 C -0.701726 2.576946 -0.114019 H 0.808135 1.930622 1.190177 H -1.515900 2.321407 -0.781460 H -0.505549 3.627627 0.043586 N 2.038156 -0.390801 -0.149380 O 3.026498 -0.948076 0.205212 O 1.852223 0.276130 -1.128592 Rotational constants (GHz): 1.6332300 0.8538900 0.7276500 Vibrational harmonic frequencies (cm-1): i1835.8531 46.5398 71.1664 92.3184 127.7419 193.7282 245.4016 284.9280 297.1220 382.7747 406.6035 451.3886 465.3958 515.0523 557.4587 626.3171 692.6741 718.9796 768.3936 782.8236 820.5833 926.7048 939.8474 960.6266 981.5961 986.5819 1016.3772 1033.3035 1055.0752 1117.4678 1141.6654 1160.5866 1190.2205 1215.3812 1313.1975 1324.3724 1382.5612 1404.0534 1436.9621 1448.5383 1479.9619 1628.0809 1729.5910 1761.4816 3090.3334 3139.0752 3166.6975 3180.1248 3183.3371 3239.0720 3257.7777 Zero-point correction (Hartree): 0.135410 TS.isoprene2NO31OO.1-5HshiftCH3.dptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -624.99777665 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.88286754 T1 diagnostic: 0.024781 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85327866 E(MP3/Aug-CC-pVTZ) (Hartree): -624.85903461 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.86679948 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.86855937 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.61270067 E(UHF/Aug-CC-pVTZ) (Hartree): -622.59657407 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86566138 Electronic state : 2-A Cartesian coordinates (Angs): H -1.777690 -0.518176 1.309492 O -2.709549 -0.952293 0.752805 O -2.498819 -0.467539 -0.529487 C -1.216963 -0.860838 -0.926588 C -0.174974 -0.021790 -0.114108 C -0.456945 -0.175264 1.352247 H -1.130891 -0.640521 -1.988638 H -1.057914 -1.922548 -0.732462 H -0.028194 -1.066119 1.800636 H -0.395992 0.718882 1.959496 C -0.186161 1.392954 -0.619357 O 1.046084 -0.701191 -0.515160 C -1.004188 2.329627 -0.174672 H 0.478946 1.584293 -1.454767 H -1.696077 2.147733 0.638135 H -1.019779 3.311821 -0.624664 N 2.222393 -0.226371 0.050004 O 3.186866 -0.800472 -0.343280 O 2.138697 0.669133 0.839825 Rotational constants (GHz): 2.0169600 0.7575800 0.6753400 Vibrational harmonic frequencies (cm-1): i1841.8060 67.7514 89.4081 97.4134 124.9964 164.9022 259.2212 280.0046 324.1404 361.2868 422.4881 447.3767 461.4851 474.2350 530.3963 659.5112 667.8328 744.3383 767.0447 802.8471 818.1239 936.3439 940.6720 961.1287 983.1794 989.3847 1019.6571 1030.5548 1059.4587 1101.5947 1137.5112 1144.7326 1181.0456 1249.3368 1322.5268 1326.5285 1359.5533 1400.4525 1442.0034 1464.3801 1482.8118 1585.3185 1738.8368 1761.8136 3081.5036 3133.5049 3160.2901 3169.6362 3179.0851 3233.6244 3259.2142 Zero-point correction (Hartree): 0.135324 TS.isoprene2NO31OO.1-5HshiftCH3.ucpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85841486 Electronic state : 2-A Cartesian coordinates (Angs): H 0.248287 1.643224 0.999037 O 0.527815 2.343267 0.088794 O 0.548689 1.440720 -0.962783 C -0.690404 0.774866 -0.980595 C -0.738834 -0.161407 0.237896 C -0.518428 0.634473 1.497440 H -0.721429 0.195666 -1.901962 H -1.504676 1.499732 -0.938934 H -1.407767 1.176402 1.804325 H 0.030166 0.152953 2.295831 C -2.029268 -0.940297 0.332321 O 0.225711 -1.229437 0.017125 C -3.125348 -0.710893 -0.370325 H -2.001982 -1.732711 1.071319 H -3.193883 0.067699 -1.117872 H -4.010628 -1.310398 -0.212023 N 1.596754 -0.908185 0.019288 O 2.000171 -0.199051 0.889469 O 2.197405 -1.469965 -0.837001 Rotational constants (GHz): 1.5337800 1.0083500 0.7949100 Vibrational harmonic frequencies (cm-1): i1889.7192 34.3339 69.2368 110.2273 129.3610 218.3587 231.4813 298.2999 310.5589 354.2986 395.4648 457.6010 483.7689 513.9347 572.6924 598.6175 665.6736 684.9003 744.7349 795.7982 854.9238 912.3280 929.2358 957.5456 987.6017 992.7784 1018.2485 1042.3668 1054.0597 1130.8014 1155.6041 1178.7087 1188.6976 1232.5959 1305.8744 1329.8389 1371.4275 1409.5747 1444.4893 1459.4129 1475.7324 1586.4615 1731.2311 1775.7836 3080.4159 3134.2658 3156.3796 3178.0279 3189.7057 3241.1484 3261.8841 Zero-point correction (Hartree): 0.135406 TS.isoprene2NO31OO.1-5HshiftCH3.uhmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86337869 Electronic state : 2-A Cartesian coordinates (Angs): H -2.278570 0.153881 -0.984026 O -2.901803 -0.555488 -0.302928 O -1.907950 -1.133329 0.473993 C -1.155894 -0.103764 1.058760 C -0.323292 0.594398 -0.043424 C -1.269810 1.075077 -1.115238 H -0.529263 -0.564344 1.814169 H -1.814824 0.642967 1.508978 H -1.788597 1.994419 -0.864429 H -0.883059 1.026077 -2.126933 C 0.462915 1.765268 0.496429 O 0.507896 -0.338995 -0.771019 C 1.652668 2.136422 0.058851 H -0.049179 2.336512 1.262914 H 2.175926 1.585483 -0.713032 H 2.147957 3.004039 0.469926 N 1.525960 -0.990500 -0.086467 O 2.217659 -1.631429 -0.810808 O 1.601495 -0.847002 1.098940 Rotational constants (GHz): 1.5896800 0.9468700 0.7527500 Vibrational harmonic frequencies (cm-1): i1832.7894 50.7581 74.6086 87.9120 141.7394 194.1439 234.9781 291.0610 302.1884 347.9105 384.7019 433.4936 474.0837 522.5801 559.1368 607.4339 677.9524 686.0675 769.3226 815.3775 847.8482 927.4320 941.5262 981.2114 992.7901 1006.5946 1009.3300 1026.8986 1056.3673 1117.7019 1134.2234 1161.3548 1186.9870 1235.3580 1302.5336 1328.0672 1364.9459 1410.6420 1440.5029 1450.6550 1481.7356 1583.6421 1732.2810 1765.7242 3071.1621 3130.7242 3167.8506 3181.1876 3195.0803 3228.5121 3259.7270 Zero-point correction (Hartree): 0.135269 TS.isoprene2NO31OO.1-5HshiftCH3.uhpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85981495 Electronic state : 2-A Cartesian coordinates (Angs): H -0.880319 -1.560555 0.960705 O -1.508656 -2.033077 0.081669 O -1.237088 -1.159024 -0.959325 C 0.158124 -1.083360 -1.101320 C 0.739453 -0.335493 0.119963 C 0.291422 -1.008425 1.390212 H 0.352626 -0.512534 -2.007940 H 0.591595 -2.083534 -1.165332 H 0.868738 -1.897984 1.623697 H 0.079678 -0.364812 2.233066 C 2.246338 -0.350646 0.016017 O 0.374664 1.057678 0.010627 C 3.028167 0.706961 -0.110691 H 2.667014 -1.349195 0.055284 H 2.631097 1.710807 -0.149791 H 4.100035 0.584590 -0.177017 N -0.982387 1.404889 0.125975 O -1.618914 0.889093 0.991988 O -1.299354 2.253426 -0.642408 Rotational constants (GHz): 1.3754200 1.1330400 0.7965600 Vibrational harmonic frequencies (cm-1): i1876.6920 16.4152 70.9694 108.2186 129.4027 186.9503 261.5014 303.3775 319.7397 351.3417 400.5821 469.2111 480.8374 515.6670 560.7088 607.0129 673.2881 685.1960 745.4801 803.7906 856.0842 917.7175 931.7059 963.4611 997.5450 1005.1003 1022.4319 1036.9123 1061.0902 1118.0880 1132.4863 1177.7362 1192.9544 1224.2890 1299.6820 1334.1817 1366.2730 1412.8832 1444.8538 1450.0837 1468.4310 1586.2363 1731.1530 1775.9999 3072.3091 3133.2304 3152.5987 3178.2631 3190.3210 3240.8535 3274.6808 Zero-point correction (Hartree): 0.135413 TS.isoprene2NO31OO.1-5HshiftCH3.uhtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86519479 Electronic state : 2-A Cartesian coordinates (Angs): H 2.088061 -0.642217 1.082708 O 2.992092 -0.659769 0.344925 O 2.312374 -0.607977 -0.862210 C 1.518272 0.542505 -0.831269 C 0.320963 0.347831 0.151732 C 0.782216 -0.383269 1.386115 H 1.129851 0.703063 -1.835425 H 2.107015 1.398529 -0.500782 H 0.806159 0.194117 2.302794 H 0.401867 -1.390538 1.501989 C -0.249326 1.720678 0.410836 O -0.576730 -0.455209 -0.648470 C -1.214123 2.275743 -0.300340 H 0.235807 2.266682 1.211710 H -1.706831 1.746563 -1.106869 H -1.553061 3.279032 -0.086483 N -1.786376 -0.807173 -0.056681 O -2.518965 -1.359285 -0.814380 O -1.952801 -0.533504 1.095720 Rotational constants (GHz): 1.7574100 0.8252700 0.7221100 Vibrational harmonic frequencies (cm-1): i1812.9732 51.5530 67.7073 81.1084 131.9809 178.8633 235.7339 281.7224 312.4110 348.8111 391.5593 448.1418 483.3351 531.5385 554.7051 634.7323 673.9019 682.5529 774.6694 815.1633 831.2800 928.1558 933.6475 972.3068 989.7476 996.9989 1015.4398 1030.5590 1055.8696 1084.0952 1133.0495 1157.6946 1176.9509 1235.5244 1308.9504 1326.8937 1373.3408 1407.8704 1447.8015 1448.8963 1465.5758 1616.0612 1733.6764 1762.5998 3086.3593 3145.3719 3161.4143 3169.6606 3188.2955 3239.2814 3260.6958 Zero-point correction (Hartree): 0.135242 TS.isoprene2NO31OO.1-5HshiftCH3.ulpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85879148 Electronic state : 2-A Cartesian coordinates (Angs): H 0.159703 1.581729 1.011349 O 0.692548 2.296761 0.238784 O 0.891054 1.446309 -0.836987 C -0.351190 0.884837 -1.174203 C -0.772188 -0.091120 -0.049685 C -0.789055 0.634407 1.259766 H -0.201330 0.339855 -2.105213 H -1.110284 1.661147 -1.288297 H -1.656643 1.272795 1.388892 H -0.481226 0.078944 2.135200 C -2.078301 -0.734734 -0.455296 O 0.130497 -1.234094 -0.090942 C -3.216329 -0.671070 0.212819 H -2.019992 -1.282818 -1.389504 H -3.309039 -0.151233 1.156373 H -4.103940 -1.153296 -0.172003 N 1.493350 -1.007140 0.187059 O 1.757528 -0.400182 1.179097 O 2.217333 -1.537675 -0.590780 Rotational constants (GHz): 1.5352800 1.0032900 0.7890000 Vibrational harmonic frequencies (cm-1): i1880.1251 49.5430 65.1804 106.9678 130.7630 201.0749 253.6094 293.6267 301.0583 372.6578 407.9902 426.0696 501.1223 524.2602 574.0880 602.4530 662.9508 687.7873 736.6340 796.1937 858.8658 912.5919 924.9068 951.0767 1000.5062 1006.7743 1008.8670 1039.9136 1064.8013 1120.0681 1131.6791 1153.3329 1189.7068 1252.7371 1300.1216 1334.1052 1372.6500 1410.4304 1443.2320 1453.8259 1471.5019 1589.6508 1738.1359 1775.3258 3075.4033 3141.3837 3151.3643 3173.4892 3184.4672 3246.2541 3263.6966 Zero-point correction (Hartree): 0.135403 TS.isoprene2NO31OO.1-5HshiftCH3.ummt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86337960 Electronic state : 2-A Cartesian coordinates (Angs): H 2.083247 -0.872235 0.892072 O 2.495013 -1.417792 -0.051650 O 1.386786 -1.391661 -0.883696 C 0.961974 -0.058979 -0.997593 C 0.347325 0.380454 0.350046 C 1.357719 0.152685 1.446440 H 0.228504 -0.026208 -1.797279 H 1.810814 0.586879 -1.226451 H 2.107102 0.932680 1.520166 H 0.958185 -0.202220 2.389626 C -0.132740 1.811293 0.362605 O -0.720047 -0.525117 0.744594 C 0.361626 2.800108 -0.361910 H -0.918424 2.000852 1.086249 H 1.150712 2.660140 -1.088175 H -0.019544 3.804571 -0.246671 N -1.873673 -0.541817 -0.021984 O -2.683831 -1.309063 0.386503 O -1.935460 0.192996 -0.967397 Rotational constants (GHz): 1.4079700 0.9892200 0.7466400 Vibrational harmonic frequencies (cm-1): i1844.3538 49.8207 58.8370 88.2974 148.2771 190.9074 233.0067 288.6973 294.9557 347.8704 407.8612 447.8532 478.4660 502.9837 557.5182 601.4974 664.1758 690.8929 773.4553 818.2203 838.4983 929.1264 942.1098 972.5941 977.5265 988.0711 1009.3012 1035.9596 1059.6295 1134.5762 1144.0569 1173.4989 1195.8058 1217.4652 1304.5214 1328.6168 1364.9159 1406.7679 1439.7581 1457.8093 1482.0840 1586.3734 1731.5336 1762.1630 3090.5086 3134.9623 3174.6117 3183.8291 3188.6790 3233.6575 3263.7561 Zero-point correction (Hartree): 0.135315 TS.isoprene2NO31OO.1-5HshiftCH3.umpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.85815813 Electronic state : 2-A Cartesian coordinates (Angs): H -0.000006 1.600544 0.990345 O 0.309954 2.354010 0.136893 O 0.553484 1.494072 -0.923770 C -0.592661 0.703971 -1.103895 C -0.717292 -0.266770 0.091868 C -0.719223 0.507943 1.378467 H -0.447071 0.143407 -2.026035 H -1.488531 1.325137 -1.160624 H -1.682086 0.954731 1.602430 H -0.216152 0.053593 2.221275 C -1.954122 -1.123439 -0.096593 O 0.348828 -1.249964 -0.014582 C -3.193125 -0.668848 -0.030244 H -1.750605 -2.160046 -0.335110 H -3.421904 0.363533 0.205139 H -4.031381 -1.325710 -0.212062 N 1.676262 -0.806680 0.121405 O 1.927910 -0.082737 1.035081 O 2.405129 -1.293579 -0.680222 Rotational constants (GHz): 1.5886700 0.9896300 0.7802500 Vibrational harmonic frequencies (cm-1): i1878.5792 28.5072 33.9268 109.1185 128.0090 181.1009 233.5427 298.9548 309.2146 369.7243 403.8312 426.0787 480.1915 511.8299 575.0130 624.7777 659.0384 678.0044 731.7978 798.1999 857.0954 916.8980 933.6277 960.8041 986.4136 993.6527 1010.6891 1031.0838 1069.3631 1125.2659 1133.8062 1160.4868 1188.7626 1233.1686 1299.6632 1326.9897 1365.5471 1411.5011 1439.4328 1455.5605 1468.1834 1586.5770 1729.5961 1775.8988 3076.8910 3142.7213 3154.1410 3166.7644 3199.3680 3245.0411 3256.3023 Zero-point correction (Hartree): 0.135055 TS.isoprene2NO31OO.1-5HshiftCH3.umtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86413611 Electronic state : 2-A Cartesian coordinates (Angs): H 1.743591 -0.632446 1.285989 O 2.617619 -1.120496 0.691220 O 1.990436 -1.355888 -0.523368 C 1.482383 -0.131248 -0.967262 C 0.262290 0.288817 -0.092347 C 0.592877 0.104952 1.363657 H 1.164892 -0.268634 -1.999543 H 2.239046 0.649759 -0.890251 H 0.887393 1.001944 1.894740 H -0.071217 -0.543599 1.921401 C -0.135254 1.685238 -0.516305 O -0.736633 -0.669502 -0.524473 C 0.475908 2.789805 -0.128691 H -0.939000 1.725655 -1.242539 H 1.289646 2.780722 0.586185 H 0.178922 3.752463 -0.518741 N -1.999492 -0.535400 0.033078 O -2.765580 -1.356380 -0.357383 O -2.176599 0.359334 0.811116 Rotational constants (GHz): 1.5327500 0.8948000 0.6918300 Vibrational harmonic frequencies (cm-1): i1808.7129 46.0357 65.9095 78.8809 131.7662 179.6795 245.6027 272.5848 287.2225 360.1462 394.9891 436.7272 483.8631 513.4741 555.0626 630.9520 661.1109 678.5044 771.4335 819.1223 826.1653 928.5913 936.0713 967.8325 980.3430 983.6488 1019.7111 1032.4966 1057.4131 1097.8517 1133.5425 1150.6507 1188.9728 1229.3598 1306.0202 1334.5634 1368.5696 1404.0044 1437.1622 1461.1770 1468.7796 1604.6381 1734.9101 1759.3271 3087.9717 3148.3143 3160.8152 3169.3979 3187.4096 3240.3635 3259.0524 Zero-point correction (Hartree): 0.135046 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene2NO31OO.ringclose5.dutt 1.033e+42 0.00 0.00 2.066e+42 60.5 TS.isoprene2NO31OO.ringclose5.dumt 1.068e+42 0.34 0.34 1.196e+42 35.1 TS.isoprene2NO31OO.ringclose5.udpt 8.123e+41 1.65 1.65 1.000e+41 2.93 TS.isoprene2NO31OO.ringclose5.udtt 1.276e+42 2.34 2.34 4.908e+40 1.44 TS.isoprene2NO31OO.ringclose5.dupt 7.458e+41 4.24 4.24 1.152e+39 0.0338 TS.isoprene2NO31OO.ringclose5.udmt 6.764e+41 5.40 5.40 1.481e+38 0.00434 TS.isoprene2NO31OO.ringclose5.udmp 5.076e+41 7.33 7.33 4.274e+36 0.000125 Total 3.413e+42 100 TS.isoprene2NO31OO.ringclose5.dumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88471761 Electronic state : 2-A Cartesian coordinates (Angs): O -2.422899 -0.333362 -0.758196 O -1.357767 -0.979783 -1.317300 C -0.599700 -1.424076 -0.221779 C -0.264864 -0.160311 0.588190 C -1.527849 0.685901 0.583859 C -1.595764 1.959330 0.081346 H -2.230862 0.401378 1.355219 H -1.193666 -2.092794 0.405698 H 0.277985 -1.935692 -0.602674 C 0.175910 -0.446622 2.016539 O 0.696448 0.664870 -0.127020 H 0.990074 -1.163163 2.051915 H -0.669990 -0.852563 2.569188 H 0.487364 0.479262 2.497979 N 1.975481 0.187322 -0.318519 O 2.675696 0.968997 -0.877494 O 2.245264 -0.913796 0.076319 H -2.467145 2.564815 0.278201 H -0.842469 2.346759 -0.585294 Rotational constants (GHz): 1.7868800 0.8593800 0.8218000 Vibrational harmonic frequencies (cm-1): i725.1861 55.0751 85.6557 123.7922 176.1294 200.0601 240.7658 277.4347 312.2814 345.4049 403.6589 426.6731 486.8021 525.7511 575.7851 601.5769 661.9757 769.9148 818.5217 823.4084 875.3924 900.7581 946.9416 960.9459 989.1949 1021.1356 1042.9804 1060.5423 1112.1879 1183.7583 1206.3319 1226.9901 1285.6339 1302.1436 1360.4220 1400.2584 1416.4860 1441.1469 1492.6742 1494.8804 1511.5855 1545.3840 1755.8327 3072.3507 3083.3591 3152.6374 3185.8118 3186.7580 3191.5349 3200.9559 3295.8298 Zero-point correction (Hartree): 0.140822 TS.isoprene2NO31OO.ringclose5.dupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87855821 Electronic state : 2-A Cartesian coordinates (Angs): O 2.193034 -0.939967 -0.052988 O 1.358907 -1.077067 -1.118137 C 0.864009 0.217475 -1.348979 C 0.382860 0.794189 0.005952 C 1.062193 0.025952 1.131409 C 0.464008 -0.937329 1.898639 H 1.894900 0.557416 1.572992 H 1.672357 0.851670 -1.717250 H 0.069937 0.151696 -2.088340 C 0.737772 2.273110 0.095794 O -1.066404 0.861370 0.149462 H 0.309634 2.814304 -0.746575 H 1.820965 2.377845 0.072662 H 0.355568 2.698524 1.021433 N -1.852933 -0.236035 -0.144672 O -3.006868 -0.040421 0.072090 O -1.320571 -1.218167 -0.575346 H 0.948370 -1.269586 2.804214 H -0.431044 -1.455988 1.596029 Rotational constants (GHz): 1.6646700 0.9763100 0.8936500 Vibrational harmonic frequencies (cm-1): i751.6143 55.9465 84.3196 131.1752 216.3833 221.6521 269.7930 296.9530 316.7704 345.6994 381.6967 420.5897 462.0189 524.4231 576.1509 605.7990 670.1107 765.0929 803.0058 819.9119 872.4860 917.8781 938.4732 957.6980 986.4714 1019.0041 1046.3076 1058.2322 1108.7334 1171.6524 1205.1707 1225.2952 1295.3402 1304.0770 1373.2341 1402.7328 1414.2376 1450.0744 1494.2883 1495.8029 1504.1898 1552.3087 1758.3400 3074.5540 3078.0332 3156.9984 3162.4019 3165.5468 3191.7706 3196.0435 3293.5609 Zero-point correction (Hartree): 0.140878 TS.isoprene2NO31OO.ringclose5.dutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88509361 Electronic state : 2-A Cartesian coordinates (Angs): O 2.483081 -0.731317 0.064642 O 2.138238 -0.132203 -1.114673 C 1.476541 1.035923 -0.718757 C 0.319440 0.606989 0.215707 C 0.767423 -0.652839 0.932802 C 0.310117 -1.900405 0.606539 H 1.168926 -0.488033 1.923717 H 2.157007 1.681204 -0.161437 H 1.102479 1.537376 -1.609045 C -0.031354 1.758139 1.146398 O -0.735156 0.334275 -0.746138 H -0.307335 2.633166 0.557674 H 0.852016 2.005441 1.733755 H -0.841538 1.510532 1.822382 N -1.965334 -0.099734 -0.274716 O -2.727879 -0.343590 -1.155458 O -2.129102 -0.181486 0.908152 H 0.526176 -2.744614 1.242127 H -0.186857 -2.089206 -0.334496 Rotational constants (GHz): 1.9210200 0.8609300 0.8185000 Vibrational harmonic frequencies (cm-1): i677.6618 58.5965 70.0907 129.8234 197.1971 209.5559 224.9656 293.3916 304.2634 362.6479 385.7675 428.7580 472.0646 531.6818 582.5882 606.6295 659.7594 777.1509 800.5862 818.3458 873.3940 923.4220 927.3088 959.6735 978.6119 1016.4589 1046.1373 1047.8251 1105.0674 1175.5984 1199.1157 1234.8946 1282.0739 1305.7753 1364.3832 1402.5172 1416.2820 1441.5561 1484.0386 1492.2753 1515.1489 1549.6443 1758.9714 3076.3552 3081.8643 3145.3459 3157.7163 3179.8684 3198.9868 3202.7866 3281.7538 Zero-point correction (Hartree): 0.140651 TS.isoprene2NO31OO.ringclose5.udmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87309328 Electronic state : 2-A Cartesian coordinates (Angs): O -0.071069 -0.752743 1.546283 O -0.850644 -1.709204 0.965637 C -0.943679 -1.386367 -0.418931 C -0.808578 0.139429 -0.550533 C -1.050382 0.724211 0.822042 C -0.516437 1.914987 1.236794 H -1.972408 0.392803 1.284560 H -0.175864 -1.890735 -1.000521 H -1.931316 -1.719577 -0.735452 C -1.756173 0.696638 -1.598971 O 0.490709 0.556029 -1.054281 H -2.784205 0.556158 -1.268049 H -1.613343 0.181223 -2.547833 H -1.571389 1.759589 -1.738072 N 1.631094 0.054732 -0.380820 O 1.914957 -1.080467 -0.603602 O 2.221732 0.867825 0.254500 H -0.879215 2.383688 2.138752 H 0.316093 2.368820 0.721654 Rotational constants (GHz): 1.4277900 1.1370600 1.0590700 Vibrational harmonic frequencies (cm-1): i825.4983 77.1086 100.7869 131.4922 216.4079 228.3349 264.5097 271.3335 306.7745 320.4611 358.5308 408.4926 467.2269 545.8213 576.7491 607.3727 649.9054 725.8269 776.0805 839.7604 888.8567 904.7866 934.2638 951.1653 969.9252 994.2347 1025.0687 1060.9742 1078.1395 1165.8996 1197.8667 1234.5744 1263.5747 1286.8793 1382.3549 1412.4507 1414.8482 1439.3553 1487.1338 1501.3416 1503.5098 1541.6310 1772.8219 3074.1885 3101.4137 3152.8286 3158.8800 3163.2754 3184.5122 3188.6244 3290.3722 Zero-point correction (Hartree): 0.140332 TS.isoprene2NO31OO.ringclose5.udmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87653788 Electronic state : 2-A Cartesian coordinates (Angs): O -1.637275 -1.428241 -0.301989 O -2.086345 -0.398276 -1.075808 C -0.955861 0.414101 -1.294493 C -0.400427 0.734628 0.117697 C -0.938439 -0.300009 1.087358 C -0.175267 -0.998692 1.982928 H -1.962362 -0.099859 1.375213 H -0.219911 -0.113163 -1.896507 H -1.303208 1.309080 -1.806973 C -0.842539 2.122326 0.567341 O 1.042612 0.878749 0.120956 H -1.929964 2.170454 0.524354 H -0.426542 2.880131 -0.094082 H -0.516256 2.317849 1.586908 N 1.843520 -0.178287 -0.293873 O 2.998799 0.109242 -0.304881 O 1.317750 -1.214837 -0.573634 H -0.652382 -1.538724 2.786554 H 0.896845 -1.084980 1.899507 Rotational constants (GHz): 1.6441800 0.9556400 0.8964400 Vibrational harmonic frequencies (cm-1): i792.7908 55.7693 92.4540 153.8726 200.1845 227.6705 271.4892 293.4791 308.9536 340.8186 392.3138 425.8594 432.6147 520.2237 556.9961 572.2805 698.1180 761.2343 797.2977 818.6676 871.7590 925.7351 949.5516 973.9863 982.2339 998.6887 1035.2366 1054.2535 1093.1008 1182.6199 1209.2329 1223.9417 1277.5896 1294.6562 1374.7817 1403.3762 1410.9841 1445.9625 1490.1389 1498.8249 1506.1346 1548.2821 1762.0311 3074.1920 3105.5859 3155.9791 3161.0468 3165.4095 3189.2751 3191.0482 3284.9685 Zero-point correction (Hartree): 0.140702 TS.isoprene2NO31OO.ringclose5.udpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88268989 Electronic state : 2-A Cartesian coordinates (Angs): O 2.319197 -0.164154 -0.996953 O 1.970629 -1.370122 -0.464111 C 0.568220 -1.320847 -0.367340 C 0.244531 -0.056776 0.475059 C 1.446933 0.868578 0.385520 C 1.385191 2.171329 -0.026407 H 2.240027 0.589737 1.066265 H 0.130773 -1.218731 -1.360786 H 0.240745 -2.241260 0.107357 C -0.047110 -0.366756 1.935923 O -0.839474 0.706289 -0.118300 H 0.812091 -0.892655 2.351979 H -0.922321 -1.002308 2.039050 H -0.194573 0.555579 2.495676 N -2.042044 0.057960 -0.296348 O -2.900313 0.774479 -0.701187 O -2.096247 -1.115050 -0.044345 H 2.237452 2.817766 0.118040 H 0.533189 2.561449 -0.560514 Rotational constants (GHz): 1.8144300 0.8618200 0.7575200 Vibrational harmonic frequencies (cm-1): i762.1694 58.0038 90.5905 142.9246 177.0228 233.5346 257.8078 276.7591 301.4923 365.0926 407.6768 427.2197 460.4263 513.8234 554.8193 589.3009 689.8535 767.6520 796.8059 820.3112 893.2412 930.9525 958.5195 971.1982 988.8374 1007.0365 1039.0393 1060.6727 1091.9657 1195.8256 1202.6014 1220.9047 1280.6767 1307.5249 1372.9869 1402.2952 1412.7667 1440.2378 1481.7330 1493.9921 1507.0667 1547.3363 1755.5981 3076.6050 3088.7595 3148.5275 3174.5493 3175.3080 3188.5586 3201.4151 3290.4921 Zero-point correction (Hartree): 0.140878 TS.isoprene2NO31OO.ringclose5.udtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88105549 Electronic state : 2-A Cartesian coordinates (Angs): O 2.504864 0.831790 -0.233804 O 2.598945 -0.535279 -0.272135 C 1.393758 -0.945677 -0.852420 C 0.303211 -0.444398 0.131625 C 0.735462 0.932792 0.603581 C 0.193342 2.085674 0.105415 H 1.182315 0.952934 1.588062 H 1.253406 -0.478591 -1.827593 H 1.403624 -2.031427 -0.929005 C 0.162866 -1.433737 1.277532 O -0.856349 -0.402534 -0.731935 H 1.167320 -1.666282 1.632365 H -0.299169 -2.352900 0.917746 H -0.417742 -1.036603 2.103243 N -2.073409 -0.042350 -0.169948 O -2.964231 -0.068604 -0.958606 O -2.097609 0.251984 0.989333 H 0.409201 3.037775 0.564876 H -0.401876 2.084768 -0.797275 Rotational constants (GHz): 2.1211900 0.8155000 0.7453100 Vibrational harmonic frequencies (cm-1): i722.5467 55.6078 64.5822 117.8990 184.9747 228.4310 256.8434 281.2002 310.9747 339.1119 382.4288 415.1847 451.1242 502.9723 563.0494 584.5959 706.1933 750.8328 804.0029 816.6358 885.4187 930.1662 939.7009 970.5511 982.0199 1005.3070 1016.4711 1051.1641 1094.9058 1176.7000 1214.1887 1235.9129 1273.0630 1290.0199 1358.6209 1404.0024 1414.0234 1438.9827 1486.7834 1496.6849 1511.2920 1546.3254 1761.6241 3073.2730 3084.6094 3143.7376 3157.2207 3175.9591 3183.2889 3206.4374 3277.9246 Zero-point correction (Hartree): 0.140342 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene2NO31OO.ringclose5.ddtt 9.241e+41 0.00 0.00 1.848e+42 58.4 TS.isoprene2NO31OO.ringclose5.ddpt 8.042e+41 0.16 0.16 1.226e+42 38.7 TS.isoprene2NO31OO.ringclose5.uutt 1.001e+42 2.06 2.06 6.229e+40 1.97 TS.isoprene2NO31OO.ringclose5.uumt 1.573e+42 3.22 3.22 1.363e+40 0.431 TS.isoprene2NO31OO.ringclose5.ddmt 8.504e+41 2.88 2.88 1.318e+40 0.417 TS.isoprene2NO31OO.ringclose5.uupt 6.086e+41 4.29 4.29 8.665e+38 0.0274 TS.isoprene2NO31OO.ringclose5.ddmp 7.141e+41 6.48 6.48 2.509e+37 0.000793 Total 3.164e+42 100 TS.isoprene2NO31OO.ringclose5.ddmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87440934 Electronic state : 2-A Cartesian coordinates (Angs): O -0.207859 -1.652504 0.155734 O -0.770990 -1.504560 -1.074989 C -0.636386 -0.139545 -1.446123 C -0.540060 0.713234 -0.166781 C -0.969946 -0.131451 1.013417 C -2.269566 -0.506328 1.213169 H -0.294949 -0.116594 1.858927 H 0.251751 0.019873 -2.055809 H -1.530131 0.104279 -2.019674 C -1.307891 2.015487 -0.303954 O 0.822100 1.184605 0.049792 H -2.368960 1.799083 -0.411879 H -0.962141 2.561161 -1.181076 H -1.160753 2.632389 0.579596 N 1.792670 0.169327 0.208994 O 2.248097 -0.270185 -0.800090 O 2.087633 -0.066242 1.337825 H -2.571649 -0.957588 2.145393 H -3.000612 -0.465184 0.417021 Rotational constants (GHz): 1.6127600 1.0591200 0.9632800 Vibrational harmonic frequencies (cm-1): i796.2183 70.8589 92.0705 129.7938 192.0559 214.1127 245.0023 273.1641 304.7431 316.3150 354.9179 396.6132 478.2304 532.9436 564.4907 624.0436 647.0036 725.0773 788.2383 840.1863 865.0213 904.0630 927.2002 939.3158 950.4822 990.1061 1044.4129 1063.4271 1085.8253 1155.2796 1211.4665 1248.0199 1258.3142 1293.2856 1375.9551 1412.7056 1415.7285 1441.6670 1485.7554 1500.8285 1504.8204 1548.5653 1772.1424 3077.7140 3093.0297 3146.9904 3156.2872 3167.5333 3173.9370 3209.1571 3276.1753 Zero-point correction (Hartree): 0.140073 TS.isoprene2NO31OO.ringclose5.ddmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88117174 Electronic state : 2-A Cartesian coordinates (Angs): O -1.791354 -1.348364 0.385187 O -1.898223 -0.999206 -0.934202 C -0.591104 -0.631938 -1.303999 C -0.240539 0.506451 -0.318114 C -0.801356 0.132046 1.049415 C -1.785216 0.859189 1.668542 H -0.157173 -0.473596 1.668071 H 0.083851 -1.477959 -1.204179 H -0.629460 -0.275991 -2.332041 C -0.786723 1.818781 -0.855423 O 1.187731 0.783044 -0.275973 H -1.850135 1.699698 -1.058371 H -0.279278 2.065429 -1.785800 H -0.640890 2.628009 -0.144032 N 2.071069 -0.192621 0.159100 O 3.200312 0.178153 0.139936 O 1.632167 -1.256957 0.493185 H -2.038753 0.653395 2.697335 H -2.401083 1.568834 1.137733 Rotational constants (GHz): 1.8140800 0.8529600 0.8054200 Vibrational harmonic frequencies (cm-1): i735.9060 53.7688 68.4285 154.5993 181.1586 248.9717 301.0319 318.2514 334.2941 342.0808 393.4760 415.6616 467.6082 471.4242 552.3322 606.3749 714.7730 770.1558 775.8807 817.6643 871.3637 925.8661 940.0282 963.0985 986.1381 997.3050 1036.8561 1068.9969 1107.2156 1152.5514 1208.0991 1249.6575 1290.7678 1320.3561 1364.6098 1400.1194 1408.8376 1440.5571 1495.2767 1502.4720 1509.8987 1549.8763 1760.2051 3080.3333 3107.7145 3159.2094 3169.1209 3172.5888 3187.6833 3231.9320 3284.3647 Zero-point correction (Hartree): 0.141089 TS.isoprene2NO31OO.ringclose5.ddpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88541502 Electronic state : 2-A Cartesian coordinates (Angs): O -2.290692 0.702999 -0.919947 O -1.832049 1.490991 0.094449 C -0.434326 1.343411 0.062933 C -0.192663 -0.178309 0.227925 C -1.302931 -0.886429 -0.541055 C -2.262553 -1.651013 0.063271 H -1.064131 -1.078512 -1.578280 H -0.033786 1.684586 -0.893543 H -0.031531 1.926903 0.884460 C -0.105659 -0.581281 1.686860 O 0.980113 -0.632712 -0.509786 H -1.007874 -0.240601 2.194759 H 0.747495 -0.106506 2.163927 H -0.029696 -1.661851 1.787517 N 2.190799 -0.037746 -0.215934 O 3.108174 -0.558472 -0.763397 O 2.191290 0.911549 0.519179 H -2.927465 -2.254776 -0.535043 H -2.454500 -1.598140 1.124154 Rotational constants (GHz): 2.0788400 0.7867400 0.7137400 Vibrational harmonic frequencies (cm-1): i732.5963 57.2083 87.9966 132.6813 186.2183 221.2177 287.0439 298.5805 331.6501 355.8888 400.7377 414.1930 474.6093 480.8034 559.3810 611.4864 713.8372 751.7107 789.6180 820.0895 873.6435 923.5824 956.2848 959.7899 980.1213 1004.4893 1042.3343 1069.6390 1110.8627 1146.9851 1210.7707 1247.3473 1288.7031 1319.7124 1360.6225 1399.7271 1412.8122 1439.7669 1491.2111 1500.6431 1508.4580 1558.1188 1759.1542 3079.8143 3080.8754 3154.3884 3175.6316 3183.1549 3188.0722 3206.0920 3285.1263 Zero-point correction (Hartree): 0.141002 TS.isoprene2NO31OO.ringclose5.ddtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02048561 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90611593 T1 diagnostic: 0.029649 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86280756 E(MP3/Aug-CC-pVTZ) (Hartree): -624.87417097 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88682936 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89276442 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.65996313 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63279280 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88542946 Electronic state : 2-A Cartesian coordinates (Angs): O 2.376630 0.080488 -0.993275 O 2.467171 -0.833537 0.023101 C 1.206074 -1.441711 0.047780 C 0.208124 -0.282578 0.301139 C 0.689785 0.889419 -0.534750 C 1.140993 2.060799 0.010024 H 0.325042 0.893162 -1.553976 H 0.985692 -1.912881 -0.910560 H 1.197366 -2.171266 0.855358 C 0.093616 -0.013656 1.789884 O -1.014103 -0.843726 -0.241961 H 1.099158 0.100311 2.195566 H -0.372946 -0.871021 2.273600 H -0.479842 0.882582 2.005927 N -2.145489 -0.042713 -0.225378 O -3.122262 -0.619088 -0.583052 O -2.020809 1.097434 0.119173 H 1.345149 2.911819 -0.621058 H 1.394230 2.140080 1.056446 Rotational constants (GHz): 2.0723700 0.8117700 0.7268200 Vibrational harmonic frequencies (cm-1): i691.7787 64.2677 75.7919 113.4857 184.3429 227.6627 284.2050 307.2617 314.0876 332.5710 404.6170 426.1942 472.1510 479.4931 553.0020 608.7148 723.5470 757.2956 786.4281 820.0066 866.7169 929.4260 941.8813 960.7589 968.5368 1007.4376 1044.3857 1064.4087 1111.1055 1155.0171 1215.6163 1245.1115 1280.5039 1318.8915 1357.4705 1398.6197 1410.5216 1441.4889 1491.1092 1500.0544 1514.3879 1554.8552 1762.1877 3075.6001 3085.4567 3144.6577 3157.5638 3179.9874 3186.2111 3197.0141 3284.2647 Zero-point correction (Hartree): 0.140760 TS.isoprene2NO31OO.ringclose5.uumt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88039214 Electronic state : 2-A Cartesian coordinates (Angs): O -2.501051 -0.784694 -0.226209 O -1.523252 -1.697869 -0.474226 C -0.485348 -1.354043 0.413997 C -0.233586 0.169062 0.257996 C -1.372998 0.736900 -0.580505 C -2.067514 1.868659 -0.258035 H -1.314122 0.461072 -1.625054 H -0.793275 -1.556303 1.440988 H 0.374927 -1.961763 0.153919 C -0.066827 0.868266 1.593291 O 0.894931 0.437395 -0.634849 H 0.673345 0.369966 2.211043 H -1.023058 0.836842 2.115042 H 0.223260 1.907505 1.447816 N 2.148225 0.017191 -0.237577 O 3.010286 0.370457 -0.976294 O 2.238339 -0.641493 0.762950 H -2.728652 2.318241 -0.983147 H -2.046392 2.300663 0.730994 Rotational constants (GHz): 1.9368000 0.8085800 0.7199400 Vibrational harmonic frequencies (cm-1): i783.8254 30.0368 78.9780 137.1734 169.8369 236.4506 287.8650 311.5095 349.7757 352.9091 384.1887 413.7991 463.4660 489.8721 547.0868 628.3369 674.4747 749.4880 798.5128 820.7685 888.8244 911.7809 948.8832 975.6429 982.8889 996.3971 1040.4248 1059.9597 1091.0278 1159.8643 1203.4381 1251.2768 1285.7506 1309.6683 1378.9336 1404.4197 1412.1138 1437.9422 1488.7951 1502.1145 1512.2106 1553.7231 1754.1669 3080.8369 3084.2852 3153.2882 3183.6590 3185.4475 3185.6363 3200.5851 3281.1943 Zero-point correction (Hartree): 0.140858 TS.isoprene2NO31OO.ringclose5.uupt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87878275 Electronic state : 2-A Cartesian coordinates (Angs): O -2.108188 -1.009301 -0.395363 O -1.155151 -1.788252 0.190969 C -0.571687 -0.947007 1.157702 C -0.306499 0.421803 0.476029 C -0.909668 0.382749 -0.921093 C -1.643370 1.412251 -1.448162 H -0.404089 -0.274778 -1.613799 H -1.274935 -0.798073 1.978618 H 0.333759 -1.427898 1.518617 C -0.845961 1.546844 1.339608 O 1.111853 0.766859 0.418790 H -0.423187 1.472847 2.340318 H -1.928298 1.448306 1.408409 H -0.590597 2.518152 0.922600 N 1.985635 -0.097879 -0.214039 O 3.097795 0.322449 -0.256598 O 1.553965 -1.137661 -0.625682 H -1.881842 1.420166 -2.500878 H -2.069333 2.193845 -0.837053 Rotational constants (GHz): 1.6850400 0.9299000 0.8205300 Vibrational harmonic frequencies (cm-1): i802.2580 64.8765 80.2001 146.9243 196.9129 249.2787 303.3340 322.5092 333.4748 345.1481 388.8386 419.1534 447.6424 489.2568 546.7699 621.8836 686.2984 766.4120 779.7796 820.6886 883.8515 926.0202 947.1891 967.6282 981.2475 997.2570 1038.1199 1062.4252 1087.5863 1162.7245 1200.4979 1259.3736 1282.6460 1300.4302 1387.9425 1402.5064 1408.9105 1437.7437 1493.9011 1496.5144 1509.0791 1546.6958 1758.6369 3076.2070 3079.4306 3155.7315 3161.4424 3168.3936 3184.7649 3216.4986 3280.2906 Zero-point correction (Hartree): 0.140953 TS.isoprene2NO31OO.ringclose5.uutt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88186631 Electronic state : 2-A Cartesian coordinates (Angs): O -2.415821 -0.141653 -0.851747 O -1.914162 -1.374269 -0.543791 C -1.318951 -1.189529 0.710168 C -0.261366 -0.074949 0.533783 C -0.740355 0.824915 -0.589743 C -1.090835 2.134837 -0.407745 H -0.424816 0.509029 -1.575396 H -2.064009 -0.856637 1.434122 H -0.861639 -2.128086 1.016547 C 0.020406 0.594968 1.865182 O 0.890908 -0.852475 0.090632 H 0.345099 -0.156919 2.584159 H -0.896329 1.046750 2.241071 H 0.781721 1.364259 1.778166 N 2.027315 -0.161821 -0.290390 O 2.921545 -0.882085 -0.600942 O 1.994180 1.036765 -0.273131 H -1.299077 2.764949 -1.258745 H -1.238741 2.557690 0.574755 Rotational constants (GHz): 1.7844600 0.8729000 0.7730100 Vibrational harmonic frequencies (cm-1): i747.7503 61.5744 70.9690 125.8423 189.8879 232.8443 248.5625 287.7214 316.1338 356.1528 399.2075 433.1683 448.7822 476.8653 552.4797 629.3193 657.0301 771.1512 785.8404 820.2976 874.0804 923.4447 931.0960 973.6227 977.2631 1003.6262 1026.8642 1059.8900 1090.5443 1172.1582 1216.8071 1242.8308 1273.3726 1297.8073 1374.2698 1400.7451 1412.6721 1440.7111 1482.0000 1496.1219 1511.9011 1548.3721 1756.3427 3077.2486 3081.8856 3147.0977 3159.2417 3180.2093 3183.5635 3200.0617 3280.3755 Zero-point correction (Hartree): 0.140472 ################################################################################# 3-NO3-isoprene-4-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- isoprene3NO34OO.ppmtt 1.933e+43 0.00 0.00 3.866e+43 33.1 isoprene3NO34OO.ppttt 2.980e+43 0.90 0.90 1.305e+43 11.2 isoprene3NO34OO.lpmtt 2.939e+43 1.11 1.11 9.052e+42 7.76 isoprene3NO34OO.tcmtm 2.458e+43 1.08 1.08 7.915e+42 6.78 isoprene3NO34OO.ppptt 3.335e+43 1.38 1.38 6.516e+42 5.58 isoprene3NO34OO.pmptt 1.707e+43 1.27 1.27 4.013e+42 3.44 isoprene3NO34OO.lpttt 3.002e+43 1.72 1.72 3.287e+42 2.82 isoprene3NO34OO.mmptt 2.922e+43 1.72 1.72 3.202e+42 2.74 isoprene3NO34OO.htptt 1.324e+43 1.28 1.28 3.035e+42 2.6 isoprene3NO34OO.lmptt 2.540e+43 1.69 1.69 2.948e+42 2.53 isoprene3NO34OO.lpptt 4.789e+43 2.18 2.18 2.396e+42 2.05 isoprene3NO34OO.lmmtt 1.969e+43 1.80 1.80 1.888e+42 1.62 isoprene3NO34OO.ptttt 3.726e+43 2.21 2.21 1.787e+42 1.53 isoprene3NO34OO.lpmpt 5.808e+43 2.48 2.48 1.766e+42 1.51 isoprene3NO34OO.mmppm 3.300e+43 2.28 2.28 1.407e+42 1.21 isoprene3NO34OO.cpmpt 4.335e+43 2.47 2.47 1.339e+42 1.15 isoprene3NO34OO.lmttt 5.711e+43 2.70 2.70 1.205e+42 1.03 isoprene3NO34OO.pmttt 2.590e+43 2.29 2.29 1.085e+42 0.93 isoprene3NO34OO.pmmtt 1.466e+43 2.09 2.09 8.663e+41 0.742 isoprene3NO34OO.lmmpt 1.498e+43 2.10 2.10 8.660e+41 0.742 isoprene3NO34OO.cpmtt 2.783e+43 2.49 2.49 8.257e+41 0.708 isoprene3NO34OO.ptmtt 3.021e+43 2.63 2.63 7.124e+41 0.61 isoprene3NO34OO.htmtt 3.653e+43 2.80 2.80 6.456e+41 0.553 isoprene3NO34OO.mtttt 1.801e+43 2.39 2.39 6.354e+41 0.544 isoprene3NO34OO.htppt 1.098e+43 2.10 2.10 6.305e+41 0.54 isoprene3NO34OO.mtptt 1.231e+43 2.28 2.28 5.270e+41 0.452 isoprene3NO34OO.tmtpm 5.038e+43 3.18 3.18 4.661e+41 0.399 isoprene3NO34OO.ltmpt 1.327e+43 2.40 2.40 4.591e+41 0.393 isoprene3NO34OO.cpttt 4.304e+43 3.12 3.12 4.448e+41 0.381 isoprene3NO34OO.cmppt 1.805e+43 2.62 2.62 4.299e+41 0.368 isoprene3NO34OO.ttmpp 2.034e+43 2.77 2.77 3.756e+41 0.322 isoprene3NO34OO.htmpt 2.381e+43 2.88 2.88 3.690e+41 0.316 isoprene3NO34OO.lttpt 3.245e+43 3.10 3.10 3.435e+41 0.294 isoprene3NO34OO.lpppt 3.221e+43 3.11 3.11 3.377e+41 0.289 isoprene3NO34OO.hmtpt 1.017e+44 3.85 3.85 3.048e+41 0.261 isoprene3NO34OO.mtmtt 1.869e+43 2.87 2.87 2.924e+41 0.251 isoprene3NO34OO.cpptt 5.282e+43 3.60 3.60 2.409e+41 0.206 isoprene3NO34OO.plppm 2.687e+43 3.22 3.22 2.334e+41 0.2 isoprene3NO34OO.ctmpt 1.273e+43 2.78 2.78 2.311e+41 0.198 isoprene3NO34OO.hpppt 2.579e+43 3.23 3.23 2.193e+41 0.188 isoprene3NO34OO.cpppt 2.327e+43 3.20 3.20 2.106e+41 0.18 isoprene3NO34OO.cmmpt 2.596e+43 3.30 3.30 1.975e+41 0.169 isoprene3NO34OO.hmppt 1.961e+43 3.20 3.20 1.765e+41 0.151 isoprene3NO34OO.cmpmt 9.929e+42 2.83 2.83 1.675e+41 0.144 isoprene3NO34OO.cmptt 1.860e+43 3.27 3.27 1.488e+41 0.127 isoprene3NO34OO.cpmmt 1.356e+43 3.22 3.22 1.173e+41 0.101 isoprene3NO34OO.cmttt 4.909e+43 4.07 4.07 1.015e+41 0.087 isoprene3NO34OO.cmtmt 2.642e+43 3.80 3.80 8.639e+40 0.074 isoprene3NO34OO.hcmpt 1.388e+43 3.56 3.56 6.777e+40 0.0581 isoprene3NO34OO.lcmpt 2.146e+43 3.92 3.92 5.686e+40 0.0487 isoprene3NO34OO.hmmpt 1.674e+43 3.80 3.80 5.477e+40 0.0469 isoprene3NO34OO.tmtmt 2.661e+43 4.09 4.09 5.292e+40 0.0453 isoprene3NO34OO.hmpmt 6.288e+42 3.42 3.42 3.932e+40 0.0337 isoprene3NO34OO.cppmt 6.498e+42 3.50 3.50 3.526e+40 0.0302 isoprene3NO34OO.cptmt 2.062e+43 4.24 4.24 3.196e+40 0.0274 isoprene3NO34OO.hpmmt 2.656e+43 4.44 4.44 2.944e+40 0.0252 isoprene3NO34OO.ctmtt 3.614e+43 4.72 4.72 2.483e+40 0.0213 isoprene3NO34OO.tmpmt 1.078e+43 4.15 4.15 1.944e+40 0.0167 isoprene3NO34OO.tpmmt 1.222e+43 4.27 4.27 1.795e+40 0.0154 isoprene3NO34OO.ccmmt 6.941e+42 4.24 4.24 1.080e+40 0.00925 isoprene3NO34OO.lhppt 1.224e+43 4.74 4.74 8.229e+39 0.00705 isoprene3NO34OO.tptmt 1.822e+43 5.16 5.16 6.006e+39 0.00515 isoprene3NO34OO.hppmt 9.336e+42 4.82 4.82 5.418e+39 0.00464 isoprene3NO34OO.tppmt 8.362e+42 4.78 4.78 5.238e+39 0.00449 isoprene3NO34OO.mmpmt 9.743e+42 4.99 4.99 4.257e+39 0.00365 isoprene3NO34OO.tcmmt 8.433e+42 4.99 4.99 3.688e+39 0.00316 isoprene3NO34OO.hcmmt 9.896e+42 5.12 5.12 3.462e+39 0.00297 isoprene3NO34OO.lpmmt 2.217e+43 5.68 5.68 3.030e+39 0.0026 isoprene3NO34OO.lmmmt 1.609e+43 5.60 5.60 2.497e+39 0.00214 isoprene3NO34OO.mmtmt 1.751e+43 5.89 5.89 1.690e+39 0.00145 isoprene3NO34OO.lptmt 2.796e+43 6.92 6.92 4.697e+38 0.000403 isoprene3NO34OO.cttmt 2.559e+43 6.93 6.93 4.265e+38 0.000365 isoprene3NO34OO.httmt 1.313e+43 6.79 6.79 2.763e+38 0.000237 isoprene3NO34OO.ctmmt 6.851e+42 6.60 6.60 1.966e+38 0.000169 isoprene3NO34OO.tttmt 1.603e+43 8.02 8.02 4.192e+37 3.59e-05 isoprene3NO34OO.ltpmt 6.572e+42 7.61 7.61 3.444e+37 2.95e-05 isoprene3NO34OO.lttmt 1.090e+43 7.98 7.98 3.051e+37 2.61e-05 isoprene3NO34OO.ptpmt 1.103e+43 9.54 9.54 2.225e+36 1.91e-06 Total 1.167e+44 100 isoprene3NO34OO.ccmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91197416 Electronic state : 2-A Cartesian coordinates (Angs): O -3.096750 -0.362484 -0.359956 O -2.338931 -1.397755 -0.161648 C -1.073392 -1.023948 0.418288 C -0.327878 -0.032628 -0.476307 H -1.257893 -0.627352 1.412637 H -0.529208 -1.961343 0.491281 H -0.831162 -0.020772 -1.445955 C -0.211632 1.396903 0.009738 O 0.958889 -0.565162 -0.874230 C -1.110458 1.933320 0.820775 C 0.917962 2.188333 -0.584492 H -1.948907 1.377177 1.214240 H -1.044655 2.978683 1.090125 H 0.928431 2.097336 -1.671985 H 1.888560 1.839224 -0.227329 H 0.821517 3.238167 -0.320555 N 1.873213 -0.702982 0.153667 O 2.963974 -0.992312 -0.220223 O 1.474471 -0.528803 1.272789 Rotational constants (GHz): 1.6537300 0.8395000 0.6560700 Vibrational harmonic frequencies (cm-1): 53.4900 71.7006 81.6089 114.6901 130.1048 173.3513 216.3626 260.1298 308.6380 366.6985 394.9023 423.2637 474.8085 549.1872 556.2775 675.4504 718.7130 763.4677 824.0191 898.0777 928.6499 960.0507 969.8914 984.1818 992.2607 1028.6294 1065.9433 1106.0583 1121.2216 1251.9597 1262.4215 1294.1750 1339.0842 1355.5820 1404.6282 1420.9287 1422.6213 1453.0146 1483.7074 1492.0051 1501.7720 1750.4477 1758.8543 3060.9177 3088.8479 3113.9253 3126.3654 3161.0874 3180.4788 3187.1365 3265.0692 Zero-point correction (Hartree): 0.142583 isoprene3NO34OO.cmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91317145 Electronic state : 2-A Cartesian coordinates (Angs): O 2.988979 -1.617994 -0.111811 O 1.876600 -1.407733 0.521999 C 0.786409 -1.085960 -0.361170 C 0.083506 0.142802 0.189166 H 1.183857 -0.928184 -1.360108 H 0.107047 -1.937267 -0.351953 H -0.134280 -0.012116 1.247066 C 0.791912 1.462964 0.016456 O -1.170208 0.288894 -0.518516 C 1.989096 1.555968 -0.544333 C 0.053109 2.642960 0.576165 H 2.530857 0.703868 -0.930113 H 2.482427 2.516267 -0.613813 H -0.174165 2.487377 1.633115 H -0.895192 2.788428 0.058642 H 0.644546 3.550038 0.480280 N -2.225013 -0.484701 -0.048068 O -3.230010 -0.310682 -0.657118 O -2.014635 -1.213474 0.879904 Rotational constants (GHz): 1.4894700 0.7830300 0.5651900 Vibrational harmonic frequencies (cm-1): 41.7660 59.1118 75.0388 82.4267 106.3579 168.3820 176.7547 235.1974 273.5903 349.6213 374.9355 441.8107 459.4461 518.7563 585.5847 660.8783 723.0707 762.2369 816.9333 830.2201 941.1897 965.8065 987.1202 1010.9330 1022.8583 1055.9850 1060.0238 1099.8852 1149.9412 1228.3430 1278.4013 1317.9829 1333.6173 1382.7953 1407.9622 1413.9586 1424.4483 1462.6313 1484.4200 1496.2551 1509.6194 1753.3503 1766.4412 3060.1764 3098.2299 3105.5738 3119.8141 3160.3199 3173.4715 3179.2182 3261.5070 Zero-point correction (Hartree): 0.142282 isoprene3NO34OO.cmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91405281 Electronic state : 2-A Cartesian coordinates (Angs): O -2.973948 -1.017066 -0.818075 O -2.563893 -0.592192 0.337684 C -1.158479 -0.850171 0.533215 C -0.343941 0.002739 -0.431548 H -0.969400 -0.609176 1.573711 H -0.980431 -1.906585 0.339786 H -0.874803 -0.014303 -1.387310 C -0.108558 1.439283 -0.033552 O 0.875379 -0.665768 -0.826060 C -0.878048 2.043631 0.859531 C 0.979211 2.144413 -0.789172 H -1.671836 1.534734 1.388769 H -0.743349 3.094508 1.076573 H 0.856267 2.009317 -1.865235 H 1.963694 1.749080 -0.531569 H 0.972108 3.207632 -0.563697 N 1.828368 -0.807607 0.167880 O 2.874788 -1.198567 -0.238216 O 1.501182 -0.537822 1.290038 Rotational constants (GHz): 1.5655300 0.8296300 0.6632100 Vibrational harmonic frequencies (cm-1): 48.9692 71.5574 74.6484 109.5315 124.6854 169.4229 203.9657 242.7318 300.6301 366.5876 383.8650 427.4928 471.8458 534.6523 564.1348 677.7639 714.9704 768.3617 820.6372 861.3984 933.4430 961.4595 966.5664 977.7231 1023.8056 1029.1117 1057.5150 1096.5207 1151.1418 1232.3093 1277.7523 1301.0890 1351.8952 1368.6648 1401.5660 1416.8874 1421.6464 1456.7112 1486.4755 1491.9272 1501.3682 1749.7070 1762.2040 3059.2869 3079.2849 3111.9905 3112.6308 3160.5903 3177.5150 3196.2928 3258.8401 Zero-point correction (Hartree): 0.142412 isoprene3NO34OO.cmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91431913 Electronic state : 2-A Cartesian coordinates (Angs): O 1.705036 -2.168164 0.891697 O 1.922978 -1.588178 -0.250520 C 0.709796 -1.046639 -0.798020 C 0.218884 0.119667 0.044221 H 0.956840 -0.733627 -1.809951 H -0.035623 -1.839104 -0.812002 H 0.088994 -0.221671 1.072245 C 1.060752 1.370445 0.028629 O -1.068050 0.522446 -0.478025 C 2.211054 1.443241 -0.625254 C 0.514789 2.498292 0.854148 H 2.613725 0.623239 -1.202373 H 2.808598 2.343747 -0.578860 H 0.352222 2.174255 1.884364 H -0.446004 2.834911 0.464796 H 1.202426 3.340279 0.860972 N -2.162249 -0.210402 -0.028411 O -3.189936 0.175187 -0.484130 O -1.957165 -1.111197 0.733147 Rotational constants (GHz): 1.3595400 0.8785700 0.6140600 Vibrational harmonic frequencies (cm-1): 46.1615 65.8705 74.6428 88.2924 107.2000 174.5183 182.1821 244.2950 279.3804 336.5314 379.0080 444.2354 468.0779 531.7404 564.3954 673.9144 721.9484 765.8336 817.2127 832.7240 936.8703 965.9767 977.4002 987.6946 1020.3047 1059.9058 1062.1951 1105.7637 1146.1224 1236.4774 1277.8080 1310.6660 1338.6699 1385.4764 1407.6650 1413.7133 1420.1693 1460.8390 1483.7874 1492.3155 1505.3014 1754.6497 1767.2596 3060.8300 3104.4535 3110.6407 3120.9978 3159.4112 3172.5157 3179.9384 3261.9663 Zero-point correction (Hartree): 0.142353 isoprene3NO34OO.cmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91335238 Electronic state : 2-A Cartesian coordinates (Angs): O 2.458162 -1.554137 1.006952 O 2.555089 -0.875830 -0.096254 C 1.309641 -0.868958 -0.815264 C 0.270001 -0.050964 -0.065056 H 1.538416 -0.446726 -1.791071 H 0.969698 -1.897251 -0.914658 H 0.187262 -0.451306 0.945146 C 0.487918 1.440386 -0.017489 O -0.958848 -0.329577 -0.775715 C 1.595304 2.008971 -0.473170 C -0.625348 2.220732 0.618671 H 2.407402 1.447802 -0.913258 H 1.732274 3.079141 -0.393912 H -0.817883 1.864890 1.631938 H -1.553533 2.109174 0.054762 H -0.378950 3.278843 0.657721 N -2.084718 -0.600333 -0.002528 O -3.054989 -0.779047 -0.665291 O -1.964008 -0.621813 1.187167 Rotational constants (GHz): 1.5356400 0.7866700 0.6223700 Vibrational harmonic frequencies (cm-1): 48.4776 57.2417 62.1903 86.9768 109.6013 189.5814 219.6718 252.3529 300.3407 325.6383 353.1353 433.9137 490.3512 534.6095 578.3037 672.8432 719.5894 767.4202 811.3048 827.5752 934.2716 967.4188 974.4830 989.4345 1020.9971 1045.8691 1065.4236 1093.1016 1156.8728 1233.9994 1278.3099 1304.6782 1335.1315 1382.3287 1405.2961 1413.3700 1418.5405 1461.3885 1483.0947 1497.5089 1508.5263 1749.5416 1768.6450 3060.8985 3110.6616 3117.1066 3120.2513 3159.2818 3175.6352 3179.2668 3260.9653 Zero-point correction (Hartree): 0.142416 isoprene3NO34OO.cmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91229335 Electronic state : 2-A Cartesian coordinates (Angs): O -3.371923 -0.725734 0.277560 O -2.424081 -0.763454 -0.606806 C -1.121063 -0.967857 -0.016175 C -0.184683 0.046065 -0.657920 H -1.217508 -0.859252 1.057940 H -0.806389 -1.979364 -0.272859 H -0.516247 0.179780 -1.691681 C -0.114684 1.407297 -0.007759 O 1.126051 -0.513896 -0.900936 C -1.064103 1.830709 0.813601 C 1.041782 2.261583 -0.436912 H -1.903429 1.216490 1.110469 H -1.032977 2.836718 1.209696 H 1.116344 2.299516 -1.525322 H 1.989325 1.862232 -0.069992 H 0.930220 3.273297 -0.055679 N 1.866896 -0.802602 0.233115 O 2.996032 -1.087764 -0.004730 O 1.302533 -0.743898 1.289489 Rotational constants (GHz): 1.6804300 0.7855700 0.6316600 Vibrational harmonic frequencies (cm-1): 29.7509 59.0983 71.1896 95.7090 105.4929 147.3552 207.5635 262.9014 296.1481 352.3812 384.7556 430.7335 442.1205 528.8274 591.0155 672.2978 718.6962 762.2884 820.6343 869.1820 929.9547 964.8704 977.3425 983.7486 1019.2759 1025.2930 1059.7061 1095.5595 1155.0042 1225.6633 1278.1505 1316.5030 1341.6476 1365.3819 1399.7496 1416.2849 1422.7242 1459.0672 1486.9958 1492.9172 1506.5230 1750.3575 1763.3590 3058.5715 3073.3052 3100.3580 3110.7243 3161.3552 3175.5886 3197.0790 3257.9228 Zero-point correction (Hartree): 0.142201 isoprene3NO34OO.cmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91176791 Electronic state : 2-A Cartesian coordinates (Angs): O 3.496548 -0.923179 0.056609 O 2.326124 -0.972247 0.613720 C 1.258087 -1.044053 -0.349673 C 0.157124 -0.106857 0.116407 H 1.657311 -0.783314 -1.326163 H 0.889481 -2.068930 -0.354436 H -0.057723 -0.314567 1.164744 C 0.405079 1.369329 -0.070068 O -0.991340 -0.498759 -0.671642 C 1.562148 1.841619 -0.512090 C -0.744490 2.254124 0.315195 H 2.398572 1.209226 -0.775407 H 1.713655 2.908695 -0.606440 H -1.039442 2.079164 1.351102 H -1.618420 2.053741 -0.307971 H -0.479276 3.301754 0.197109 N -2.203272 -0.622217 0.001700 O -3.101176 -0.888037 -0.729639 O -2.213774 -0.457180 1.186820 Rotational constants (GHz): 1.7908500 0.6942100 0.5632900 Vibrational harmonic frequencies (cm-1): 32.4520 54.9021 56.1130 63.5176 101.8676 171.8255 210.1376 247.8550 297.0876 329.8353 344.2995 431.5645 458.4343 528.8509 590.0895 672.9209 723.9505 759.5032 811.0560 825.1956 937.5649 967.3989 983.7977 1010.1144 1019.8037 1042.5042 1065.6139 1088.7789 1159.2318 1222.2012 1279.5433 1314.6690 1328.6104 1376.6035 1405.3828 1412.2471 1419.6615 1462.6932 1483.7243 1498.4215 1510.1292 1752.4998 1767.9163 3059.4293 3101.6927 3113.7972 3115.1496 3158.3647 3171.9992 3177.7950 3259.4376 Zero-point correction (Hartree): 0.142108 isoprene3NO34OO.cpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91335153 Electronic state : 2-A Cartesian coordinates (Angs): O -3.070508 0.087668 -0.762368 O -2.440214 -0.370664 0.275772 C -1.371999 0.509822 0.669480 C -0.278904 0.506633 -0.381563 H -1.787546 1.510701 0.762253 H -1.029863 0.140139 1.631024 H -0.742760 0.789205 -1.330207 C 0.883910 1.433948 -0.126104 O 0.140840 -0.835412 -0.722171 C 0.839897 2.396260 0.783848 C 2.062200 1.225213 -1.031383 H 0.003467 2.539566 1.452814 H 1.667950 3.083526 0.891702 H 1.750242 1.184784 -2.076333 H 2.563869 0.280579 -0.813068 H 2.784957 2.027590 -0.907803 N 0.889405 -1.514591 0.224421 O 1.281000 -2.567550 -0.163064 O 1.058036 -0.987192 1.288456 Rotational constants (GHz): 1.2798000 0.9952800 0.6946500 Vibrational harmonic frequencies (cm-1): 43.6401 60.6700 67.1534 109.0503 132.1437 184.4552 200.5946 227.9947 284.3377 341.2726 375.3081 448.0039 490.7972 534.0176 593.1228 622.9285 709.8121 778.6008 821.4804 865.4677 925.2751 949.8340 958.5869 978.7110 1006.4437 1030.9088 1082.2319 1099.2705 1157.4907 1235.7320 1275.5380 1314.9739 1338.5499 1368.9868 1412.1685 1416.5224 1422.8266 1458.4653 1486.5312 1489.1338 1497.0326 1750.7431 1761.9430 3061.0026 3083.1299 3114.8355 3118.4844 3160.9970 3180.2196 3192.1681 3260.9868 Zero-point correction (Hartree): 0.142341 isoprene3NO34OO.cpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91435736 Electronic state : 2-A Cartesian coordinates (Angs): O 1.507892 2.174519 0.871970 O 1.187670 1.926103 -0.362981 C -0.216342 1.632313 -0.484134 C -0.500370 0.266856 0.101684 H -0.768598 2.407544 0.042163 H -0.420767 1.658592 -1.552442 H -0.113526 0.235191 1.119809 C -1.945774 -0.160207 0.092794 O 0.225583 -0.698789 -0.691636 C -2.914233 0.612738 -0.378557 C -2.189525 -1.519274 0.677904 H -2.731140 1.587480 -0.809116 H -3.944569 0.285310 -0.343593 H -1.798076 -1.575110 1.695720 H -1.679567 -2.285232 0.092496 H -3.251743 -1.749860 0.698412 N 1.362014 -1.267894 -0.113298 O 1.940084 -1.978817 -0.869681 O 1.610189 -1.008417 1.026264 Rotational constants (GHz): 1.2613200 1.0019400 0.6587600 Vibrational harmonic frequencies (cm-1): 28.6301 49.8666 52.9567 89.2886 117.6422 175.6668 181.1508 226.3863 281.8301 336.6529 350.8324 466.3574 495.9833 532.1172 588.4134 608.6457 715.0499 765.1449 809.9455 906.4802 916.3753 958.3395 970.1952 985.7313 1015.9323 1024.8760 1076.5781 1096.3996 1155.1461 1233.7547 1274.4599 1312.8667 1344.6235 1361.1768 1413.0867 1417.6445 1424.0613 1460.5864 1482.9699 1483.6347 1501.7655 1753.9341 1772.3386 3060.8711 3107.0217 3118.4358 3124.9454 3159.4443 3174.6770 3177.2963 3256.6150 Zero-point correction (Hartree): 0.142146 isoprene3NO34OO.cpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91449049 Electronic state : 2-A Cartesian coordinates (Angs): O 1.222465 2.453366 0.933159 O 0.927987 2.256997 -0.316326 C -0.399153 1.718146 -0.458467 C -0.443509 0.307794 0.085859 H -1.082515 2.362645 0.089625 H -0.604316 1.747245 -1.526389 H -0.038242 0.315164 1.096611 C -1.800005 -0.351081 0.075200 O 0.450318 -0.455887 -0.758144 C -2.894261 0.275590 -0.334915 C -1.808729 -1.765621 0.574765 H -2.887888 1.290984 -0.706169 H -3.854236 -0.222333 -0.308485 H -1.396224 -1.822275 1.583270 H -1.192355 -2.403761 -0.061262 H -2.818990 -2.167184 0.581222 N 1.375339 -1.273211 -0.117520 O 2.066762 -1.860669 -0.884965 O 1.372636 -1.305930 1.078722 Rotational constants (GHz): 1.1199400 1.0940400 0.6552000 Vibrational harmonic frequencies (cm-1): 39.2927 51.4282 55.6424 80.2458 124.3625 183.5771 214.2154 243.8653 275.0302 328.7364 343.5233 460.4797 493.9062 538.9187 591.8785 619.4212 724.2611 761.0263 811.4448 900.5868 914.2971 964.8586 969.8062 985.9829 1009.7164 1024.6310 1077.5877 1093.9583 1162.5374 1236.0013 1277.4209 1313.4221 1342.3226 1362.7334 1414.0263 1417.7518 1423.4041 1460.3900 1483.2378 1486.4691 1501.8316 1750.2110 1767.4410 3060.8057 3109.0967 3117.2486 3130.9369 3159.0387 3175.1712 3178.4951 3257.0896 Zero-point correction (Hartree): 0.142317 isoprene3NO34OO.cppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91308230 Electronic state : 2-A Cartesian coordinates (Angs): O 2.585069 -0.700464 0.028938 O 1.813205 -1.664513 -0.381286 C 0.507893 -1.574363 0.207447 C -0.356398 -0.613948 -0.594487 H 0.093705 -2.577304 0.134073 H 0.614401 -1.272888 1.245185 H -0.405780 -0.984078 -1.622208 C -1.770435 -0.445355 -0.089702 O 0.310314 0.640474 -0.840028 C -2.324251 -1.299398 0.758826 C -2.514948 0.715381 -0.679253 H -1.786123 -2.125665 1.201447 H -3.359885 -1.186895 1.049377 H -2.433640 0.721195 -1.767548 H -2.104236 1.662062 -0.324146 H -3.565353 0.675272 -0.402522 N 0.548910 1.445183 0.265558 O 1.146573 2.434177 -0.005387 O 0.126510 1.075091 1.324069 Rotational constants (GHz): 1.4303600 1.0598400 0.7322100 Vibrational harmonic frequencies (cm-1): 54.5154 65.9359 86.0213 113.7031 139.0700 190.6702 206.6498 229.1406 311.8706 346.8589 372.9573 440.0637 488.7703 532.6110 577.9459 628.9579 709.9304 780.7133 817.1595 870.5014 921.3217 946.8058 957.8705 984.9712 1025.0422 1029.4232 1081.1913 1102.7261 1148.0133 1241.1348 1265.9857 1322.3560 1336.2715 1368.6814 1410.1703 1416.7466 1420.2814 1458.0017 1484.9589 1488.2884 1497.6617 1751.9715 1770.3999 3061.6053 3073.9444 3116.0896 3120.4429 3160.9416 3178.8347 3190.2638 3259.1032 Zero-point correction (Hartree): 0.142512 isoprene3NO34OO.cpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91312401 Electronic state : 2-A Cartesian coordinates (Angs): O 2.043479 1.574375 -0.426870 O 1.172438 1.893490 0.483655 C -0.175373 1.673895 0.036326 C -0.588918 0.238057 0.295137 H -0.784111 2.352499 0.629746 H -0.225769 1.920491 -1.022290 H -0.359911 -0.024036 1.328110 C -2.040772 -0.066536 0.011945 O 0.167950 -0.631608 -0.569699 C -2.889891 0.850658 -0.429795 C -2.438927 -1.485866 0.287821 H -2.599307 1.869839 -0.642898 H -3.928902 0.600111 -0.596179 H -2.196355 -1.760995 1.316316 H -1.896832 -2.169020 -0.366335 H -3.505415 -1.627132 0.131116 N 1.327177 -1.197844 -0.031286 O 1.949352 -1.801188 -0.841709 O 1.542989 -1.039831 1.133724 Rotational constants (GHz): 1.4875700 0.9439300 0.6585600 Vibrational harmonic frequencies (cm-1): 39.9760 61.0095 65.6467 74.9347 138.0728 171.3759 175.7636 210.2762 300.4892 329.5231 348.0722 465.6184 484.1400 526.8505 567.9136 612.2867 713.8143 762.6363 809.8584 898.0639 928.2263 954.9054 970.6524 995.0738 1012.9658 1028.7388 1076.0880 1105.2382 1134.5453 1244.8819 1262.4889 1322.4071 1341.7730 1355.7146 1412.3736 1415.0367 1422.8806 1459.8017 1477.8080 1482.9507 1501.3228 1751.4490 1777.5991 3060.5927 3105.4915 3112.2166 3120.5982 3159.3869 3175.4075 3178.8043 3258.3949 Zero-point correction (Hartree): 0.142071 isoprene3NO34OO.cpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91250435 Electronic state : 2-A Cartesian coordinates (Angs): O -2.548585 -1.481593 -0.367869 O -1.688491 -1.654316 0.591750 C -0.343130 -1.775096 0.102153 C 0.365494 -0.450651 0.294698 H 0.129445 -2.542958 0.711130 H -0.387478 -2.071738 -0.943220 H 0.210736 -0.113915 1.318928 C 1.839979 -0.448925 -0.026304 O -0.300173 0.478933 -0.588145 C 2.487869 -1.541395 -0.406480 C 2.507094 0.885667 0.128875 H 2.003380 -2.499678 -0.532644 H 3.549962 -1.507011 -0.608909 H 2.360029 1.277741 1.136578 H 2.080248 1.612473 -0.564815 H 3.573225 0.811162 -0.070369 N -0.694988 1.695631 -0.041924 O -1.224820 2.398007 -0.839292 O -0.462740 1.902334 1.114699 Rotational constants (GHz): 1.1733300 1.0742900 0.6359600 Vibrational harmonic frequencies (cm-1): 31.1847 51.5235 55.0804 61.5420 103.9436 171.6987 208.2905 234.2971 288.7843 330.4412 343.7950 462.5980 508.6003 526.5651 567.3598 618.2529 723.0701 758.0079 810.4212 904.5148 911.9208 966.9550 970.2364 989.9908 1013.1476 1027.7228 1076.5209 1095.3529 1154.0478 1240.3566 1269.5988 1323.3493 1339.6849 1359.3003 1413.9300 1414.6410 1422.2133 1460.7281 1479.7885 1484.9528 1501.6945 1751.9595 1767.9085 3060.7484 3106.7396 3116.6847 3123.1424 3159.9411 3175.2742 3178.1630 3257.0024 Zero-point correction (Hartree): 0.142098 isoprene3NO34OO.cptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91145374 Electronic state : 2-A Cartesian coordinates (Angs): O 3.506605 -0.132999 0.102680 O 2.368713 -0.037993 -0.512735 C 1.333229 -0.735113 0.205798 C 0.054747 -0.552207 -0.581000 H 1.607260 -1.787930 0.233466 H 1.277122 -0.332711 1.213312 H 0.251342 -0.854956 -1.613428 C -1.141986 -1.330073 -0.087669 O -0.245129 0.845114 -0.812380 C -1.039229 -2.308327 0.799858 C -2.442051 -0.950132 -0.733184 H -0.110287 -2.570652 1.285677 H -1.910856 -2.883915 1.080208 H -2.348177 -0.928488 -1.820308 H -2.759479 0.046985 -0.422361 H -3.223754 -1.653853 -0.459197 N -0.684882 1.578068 0.278168 O -1.003172 2.686534 -0.008507 O -0.699174 1.036112 1.347522 Rotational constants (GHz): 1.3256700 0.9256900 0.6493200 Vibrational harmonic frequencies (cm-1): 45.5443 64.7875 66.9984 77.4295 137.4302 149.2254 196.4042 218.0289 298.8860 339.2876 372.1705 403.7271 450.4797 537.7142 581.4207 632.7312 711.8826 771.9716 820.4006 867.7866 924.0692 953.4428 964.1929 999.8911 1023.8447 1040.1955 1079.4921 1097.2012 1156.1869 1241.3598 1281.7227 1292.5303 1335.3786 1365.4014 1414.0710 1421.3492 1427.5151 1459.6598 1486.7971 1494.0857 1500.6105 1752.6161 1762.6979 3061.2180 3071.5737 3111.7472 3114.8456 3161.1224 3177.1519 3182.3668 3261.1295 Zero-point correction (Hartree): 0.142066 isoprene3NO34OO.cpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91323125 Electronic state : 2-A Cartesian coordinates (Angs): O 3.494773 -0.523079 0.033747 O 2.234077 -0.549812 0.336981 C 1.572092 0.656444 -0.083924 C 0.107503 0.475001 0.230963 H 1.994386 1.483829 0.482840 H 1.752170 0.791274 -1.149095 H 0.004022 0.121685 1.256242 C -0.758984 1.691397 0.016484 O -0.347520 -0.578378 -0.652270 C -0.266347 2.854512 -0.386221 C -2.216203 1.474891 0.298989 H 0.781769 3.006793 -0.603581 H -0.915408 3.710466 -0.513459 H -2.364401 1.111210 1.316971 H -2.633194 0.723868 -0.374651 H -2.776369 2.397166 0.166924 N -1.089978 -1.604316 -0.079173 O -1.415738 -2.425061 -0.873757 O -1.320778 -1.552363 1.094584 Rotational constants (GHz): 1.1744000 0.9551100 0.5871400 Vibrational harmonic frequencies (cm-1): 40.5168 51.1848 54.1617 67.9477 130.5878 143.6188 207.9044 247.2339 275.9163 330.0667 338.3838 398.4733 467.1949 535.4120 588.3973 635.7096 725.5729 758.8378 811.4339 900.0374 905.0630 968.2400 971.5941 997.8004 1017.7457 1048.5475 1082.6730 1093.8617 1153.5886 1247.1340 1282.5008 1293.6967 1342.8777 1359.0787 1413.1453 1417.5658 1432.9747 1461.0063 1484.8725 1493.3485 1501.0435 1751.2002 1767.5715 3061.6512 3099.5637 3117.7828 3122.2619 3159.0806 3163.8264 3177.0665 3256.9914 Zero-point correction (Hartree): 0.142053 isoprene3NO34OO.ctmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90787626 Electronic state : 2-A Cartesian coordinates (Angs): O 1.985345 1.476837 -0.442374 O 0.778355 1.948358 -0.340154 C 0.183073 1.595568 0.916506 C -0.535237 0.258124 0.930270 H 0.973812 1.593664 1.663716 H -0.535675 2.385038 1.129016 H -0.958509 0.189011 1.938682 C -1.683151 0.051671 -0.027677 O 0.394352 -0.846177 1.006985 C -2.173517 1.039019 -0.761534 C -2.284467 -1.322213 0.002649 H -1.720090 2.018970 -0.805188 H -3.051052 0.879932 -1.373343 H -2.504367 -1.631815 1.026268 H -1.596892 -2.058885 -0.415210 H -3.203125 -1.349856 -0.577790 N 0.990434 -1.281918 -0.177041 O 1.807527 -2.123230 0.015054 O 0.612251 -0.803994 -1.203030 Rotational constants (GHz): 1.3190200 1.1974000 0.7932500 Vibrational harmonic frequencies (cm-1): 44.3037 72.6674 99.3243 115.3659 146.5844 177.7465 186.3849 213.7088 285.9556 346.6179 376.3309 429.7679 504.8077 528.9249 601.0695 671.8694 709.6428 760.7249 813.9680 836.4783 915.2032 945.9611 963.5531 983.6225 1007.5637 1024.6540 1065.8717 1109.1386 1132.8525 1250.2194 1269.2588 1329.7617 1358.3833 1380.0889 1403.4068 1415.8098 1420.5230 1456.5102 1474.2593 1486.5458 1498.0423 1755.6262 1775.2306 3046.7041 3061.2111 3104.8949 3117.0966 3160.1254 3164.7923 3180.1037 3262.4884 Zero-point correction (Hartree): 0.142253 isoprene3NO34OO.ctmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91417474 Electronic state : 2-A Cartesian coordinates (Angs): O 0.906625 2.168015 -0.800995 O -0.266522 2.112352 -0.240545 C -0.242998 1.281638 0.929575 C -0.473835 -0.178775 0.580800 H 0.719906 1.418563 1.412771 H -1.044374 1.637554 1.573707 H -0.297458 -0.763931 1.486595 C -1.829115 -0.540676 0.020074 O 0.460918 -0.615882 -0.428276 C -2.776575 0.360711 -0.193195 C -2.020252 -2.005331 -0.245041 H -2.630100 1.418924 -0.031445 H -3.746940 0.053913 -0.559983 H -1.809833 -2.592103 0.651747 H -1.336826 -2.347273 -1.022253 H -3.039317 -2.210504 -0.563220 N 1.769120 -0.793068 -0.001895 O 2.508259 -1.080436 -0.884277 O 1.997939 -0.655183 1.168101 Rotational constants (GHz): 1.4152800 0.9708000 0.6901400 Vibrational harmonic frequencies (cm-1): 41.7207 62.5068 82.7690 98.1829 134.1587 173.7715 187.3508 233.2694 280.1140 340.8794 359.7547 454.3086 505.3546 537.5885 597.0247 689.2207 733.5582 764.8762 817.8311 865.2773 902.1863 953.2288 974.8818 979.9415 1012.1296 1035.3700 1068.7408 1106.9914 1124.6074 1241.7683 1263.8631 1317.9717 1352.6136 1380.9929 1400.8621 1413.0971 1421.0502 1461.9623 1482.9086 1488.5332 1504.1356 1754.6803 1768.7505 3060.4429 3079.4750 3119.1611 3120.8816 3160.3224 3179.3507 3181.8730 3262.7582 Zero-point correction (Hartree): 0.142465 isoprene3NO34OO.ctmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91077217 Electronic state : 2-A Cartesian coordinates (Angs): O 2.047186 -2.117348 -0.588571 O 2.241406 -0.895548 -0.189437 C 1.447750 -0.574235 0.965827 C 0.230583 0.249269 0.601262 H 1.150912 -1.512607 1.427388 H 2.090268 -0.004338 1.634901 H -0.338765 0.401085 1.518961 C 0.472145 1.586875 -0.056717 O -0.562564 -0.572958 -0.285631 C 1.686292 2.088058 -0.232128 C -0.776624 2.313946 -0.462831 H 2.587313 1.553907 0.033466 H 1.813877 3.068534 -0.671176 H -1.450695 2.438262 0.386536 H -1.318465 1.753760 -1.227455 H -0.537056 3.293468 -0.868789 N -1.918245 -0.673663 -0.000933 O -2.510100 -1.293854 -0.822704 O -2.332245 -0.152781 0.996371 Rotational constants (GHz): 1.3613000 0.9286900 0.6394600 Vibrational harmonic frequencies (cm-1): 43.8474 49.3521 57.1229 66.0821 94.0270 168.3182 219.5112 255.2243 293.5997 327.9455 353.2011 435.2262 521.7573 538.4908 606.1351 646.9654 721.3842 760.4150 811.4117 872.6678 903.2985 957.7968 973.2577 980.9981 1015.3334 1031.7000 1072.5176 1101.9008 1115.5361 1245.0152 1267.2872 1326.8795 1349.2391 1381.4471 1399.9950 1411.4016 1418.9352 1459.3568 1478.6180 1486.2273 1505.6743 1753.7735 1764.2837 3058.3778 3102.9476 3110.0098 3113.8521 3159.1168 3170.8577 3178.4150 3260.9669 Zero-point correction (Hartree): 0.142152 isoprene3NO34OO.cttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90715122 Electronic state : 2-A Cartesian coordinates (Angs): O 2.955595 -1.028730 -0.457166 O 1.671253 -1.102982 -0.287039 C 1.277386 -0.606382 1.005470 C 0.086077 0.333837 0.970634 H 1.032232 -1.471937 1.621420 H 2.139103 -0.090353 1.423402 H 0.030794 0.734023 1.988652 C 0.141560 1.518832 0.037362 O -1.180698 -0.365287 0.954633 C 1.278073 1.919544 -0.513244 C -1.149474 2.268611 -0.114432 H 2.207001 1.376151 -0.414375 H 1.304260 2.825644 -1.103380 H -1.590171 2.492353 0.858924 H -1.884351 1.686191 -0.672475 H -0.984780 3.200947 -0.648420 N -1.602972 -0.883184 -0.265085 O -2.677806 -1.389849 -0.198049 O -0.872720 -0.760325 -1.201489 Rotational constants (GHz): 1.4750100 0.9596600 0.7169100 Vibrational harmonic frequencies (cm-1): 31.8239 42.6765 65.2881 107.8624 129.6909 182.2338 195.7993 216.3235 284.3426 349.3049 385.0460 421.8579 467.5016 513.1796 630.6965 663.0488 718.3622 755.2585 817.9640 842.8996 918.9995 955.2112 962.7716 977.0480 1016.8473 1027.3347 1077.3669 1106.3423 1127.1062 1254.1527 1271.7330 1322.3239 1358.3490 1386.1920 1399.9909 1413.9505 1421.4837 1460.9817 1479.0721 1487.8935 1500.9206 1751.2163 1769.7319 3054.4451 3061.0477 3091.3629 3115.4294 3155.8151 3160.0905 3179.3752 3263.0075 Zero-point correction (Hartree): 0.142041 isoprene3NO34OO.hcmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91059004 Electronic state : 2-A Cartesian coordinates (Angs): O -2.984517 -0.749657 -0.352752 O -2.091649 -1.632942 -0.028070 C -0.906891 -1.021668 0.522643 C -0.271421 -0.040178 -0.474848 H -1.180433 -0.549096 1.461766 H -0.249863 -1.862750 0.716136 H -0.834597 -0.141618 -1.405749 C -0.277794 1.426738 -0.094668 O 1.027945 -0.491756 -0.894855 C 0.784992 2.196849 -0.275940 C -1.589436 1.971500 0.390575 H 1.720993 1.826567 -0.670988 H 0.740012 3.250583 -0.038397 H -1.912996 1.499231 1.318637 H -2.378223 1.789780 -0.339775 H -1.504945 3.041470 0.562773 N 1.988142 -0.546382 0.107600 O 3.086041 -0.724251 -0.311409 O 1.617975 -0.430012 1.241564 Rotational constants (GHz): 1.6739200 0.8382800 0.6395100 Vibrational harmonic frequencies (cm-1): 42.7026 59.5713 80.1328 98.2162 158.5218 185.4608 209.4929 262.6806 306.2941 355.2408 395.0341 405.3620 492.3267 549.2531 555.5374 670.9460 726.2764 756.3510 819.6961 907.3846 920.4796 960.8264 972.2644 981.7903 992.1391 1031.4943 1070.4577 1105.1721 1118.1670 1256.5364 1268.1746 1286.5275 1333.8814 1358.4281 1407.7345 1421.9833 1425.5733 1457.7781 1473.0977 1490.3643 1499.0560 1747.2042 1765.6078 3070.7632 3088.7073 3124.9312 3134.8528 3162.3700 3178.1864 3196.8001 3259.2034 Zero-point correction (Hartree): 0.142607 isoprene3NO34OO.hcmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91285178 Electronic state : 2-A Cartesian coordinates (Angs): O 1.334577 2.394856 -0.388514 O 0.389777 2.193081 0.477004 C 0.450010 0.853805 0.995834 C 0.275951 -0.210351 -0.098973 H 1.409043 0.749106 1.498690 H -0.355366 0.790846 1.724380 H 0.256097 0.293148 -1.066582 C 1.395618 -1.222240 -0.075977 O -0.950270 -0.937446 0.082312 C 1.236061 -2.461283 0.365491 C 2.698482 -0.686844 -0.592001 H 0.283123 -2.830918 0.713806 H 2.073475 -3.145902 0.372021 H 3.006737 0.213457 -0.058324 H 2.602978 -0.401910 -1.641623 H 3.481533 -1.435314 -0.500877 N -2.103072 -0.221227 -0.192945 O -3.094600 -0.857552 -0.032199 O -1.976090 0.916754 -0.545743 Rotational constants (GHz): 1.3513500 0.9544700 0.6127500 Vibrational harmonic frequencies (cm-1): 46.5644 70.3675 75.0524 93.2689 122.0333 167.8897 194.8913 237.9419 301.6555 332.6627 347.3458 423.4333 493.3586 546.8394 571.3149 679.5960 741.5553 750.4084 820.3307 900.6141 955.1418 966.2100 978.8170 988.8374 999.3322 1028.9907 1079.5662 1101.9675 1121.9560 1245.5528 1260.9446 1304.4185 1325.5065 1366.3948 1405.5625 1419.8408 1428.1585 1455.5562 1479.0182 1491.5356 1496.7213 1751.2455 1766.5097 3061.2510 3101.9911 3109.0985 3115.5367 3160.0311 3168.5337 3178.3225 3268.1765 Zero-point correction (Hartree): 0.142381 isoprene3NO34OO.hmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91225694 Electronic state : 2-A Cartesian coordinates (Angs): O 2.674576 -1.340613 -0.579957 O 1.611245 -1.744572 0.050750 C 0.411009 -1.188222 -0.503885 C 0.026596 0.085725 0.252561 H 0.586638 -0.965304 -1.554115 H -0.352263 -1.953162 -0.377011 H -0.139260 -0.144283 1.303800 C 1.048930 1.189441 0.113453 O -1.205623 0.561770 -0.325790 C 1.023258 2.023764 -0.915139 C 2.065401 1.255435 1.214412 H 0.265194 1.963160 -1.683912 H 1.763652 2.806866 -1.005952 H 2.590045 0.306628 1.330867 H 1.577997 1.475919 2.166656 H 2.799096 2.031907 1.011876 N -2.358129 -0.083711 0.100629 O -3.338473 0.329000 -0.428250 O -2.246145 -0.947163 0.925120 Rotational constants (GHz): 1.7171900 0.7354100 0.6022900 Vibrational harmonic frequencies (cm-1): 57.7036 59.1852 84.9263 90.5942 111.2429 162.7984 182.9852 198.3236 292.6413 324.3169 347.6420 392.0211 496.9326 549.6775 563.0523 682.3897 728.1204 757.2894 817.3130 834.0075 945.3059 961.3134 976.4010 1007.8220 1019.8466 1066.4805 1083.4636 1096.4077 1120.2658 1235.0314 1269.1869 1314.0924 1343.2924 1383.0688 1391.4167 1416.8076 1430.4776 1455.9415 1480.7115 1485.4286 1497.0271 1751.5042 1766.7247 3058.9156 3104.0457 3118.8527 3122.9201 3158.8020 3173.5056 3175.7308 3259.0324 Zero-point correction (Hartree): 0.142164 isoprene3NO34OO.hmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91335910 Electronic state : 2-A Cartesian coordinates (Angs): O -2.710909 -1.459000 -0.713624 O -2.385142 -0.872692 0.397479 C -0.956928 -0.876993 0.607093 C -0.277539 -0.009388 -0.459248 H -0.826197 -0.503195 1.616309 H -0.610227 -1.905545 0.529794 H -0.858626 -0.163693 -1.372396 C -0.231779 1.467088 -0.152742 O 0.991584 -0.541618 -0.867572 C 0.853757 2.197752 -0.356006 C -1.531407 2.046860 0.325649 H 1.776685 1.779834 -0.734577 H 0.843088 3.260099 -0.155061 H -1.833151 1.623484 1.285058 H -2.336834 1.831721 -0.379408 H -1.445333 3.124445 0.438695 N 1.961802 -0.622804 0.121871 O 3.048076 -0.835818 -0.309976 O 1.609061 -0.495800 1.259946 Rotational constants (GHz): 1.6037100 0.8402400 0.6461200 Vibrational harmonic frequencies (cm-1): 54.7753 68.2940 80.4029 130.8454 139.6944 192.9642 219.3722 240.4996 319.1219 346.5422 384.0152 394.1498 491.7651 541.6639 564.6259 687.3444 729.1368 763.4624 818.0519 861.0699 927.1897 953.8788 969.5247 981.4473 1027.1735 1039.4799 1063.3251 1092.3027 1145.4375 1235.3453 1276.9572 1300.7379 1338.3361 1375.1256 1399.8066 1418.4228 1428.0229 1455.7614 1481.9049 1494.7597 1496.4492 1752.0925 1767.1952 3060.6343 3080.4577 3113.7430 3118.4531 3160.9309 3176.1753 3201.1587 3258.3768 Zero-point correction (Hartree): 0.142655 isoprene3NO34OO.hmppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91344860 Electronic state : 2-A Cartesian coordinates (Angs): O -1.418770 -2.346470 -0.485634 O -1.693883 -1.624772 0.559190 C -0.556015 -0.853401 0.978195 C -0.174479 0.191069 -0.076059 H -0.857097 -0.380517 1.910981 H 0.270690 -1.542460 1.139844 H -0.130139 -0.306706 -1.045301 C -1.117505 1.365777 -0.138519 O 1.125849 0.689780 0.268417 C -0.726645 2.609154 0.102919 C -2.530557 1.013753 -0.508758 H 0.289918 2.854583 0.370424 H -1.436787 3.421768 0.028648 H -3.026509 0.458723 0.288443 H -2.558879 0.378897 -1.396319 H -3.101721 1.917877 -0.704214 N 2.199917 -0.092908 -0.140325 O 3.247676 0.368101 0.179369 O 1.961918 -1.100378 -0.740953 Rotational constants (GHz): 1.4272700 0.8858400 0.6029800 Vibrational harmonic frequencies (cm-1): 37.7055 61.9939 70.4369 85.8918 116.2439 185.5942 220.5520 249.1927 292.9239 332.6120 351.9899 395.3110 489.9735 544.9248 566.6093 701.4757 741.0744 749.3676 817.4752 837.8197 939.4687 963.6621 975.9752 984.9820 1026.1674 1057.2305 1085.9593 1106.3186 1127.4554 1233.7898 1275.8387 1303.6707 1340.3630 1375.3710 1393.6517 1419.1892 1430.9841 1455.7654 1484.7175 1488.8751 1497.8916 1746.4335 1769.3037 3062.7278 3101.5267 3112.2921 3118.7324 3158.8484 3168.7381 3180.3403 3271.2458 Zero-point correction (Hartree): 0.142401 isoprene3NO34OO.hmtpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91222709 Electronic state : 2-A Cartesian coordinates (Angs): O 2.690969 -1.901975 -0.400517 O 1.594011 -1.594121 0.219722 C 0.650525 -0.911556 -0.628259 C 0.040225 0.233013 0.185009 H 1.180276 -0.562724 -1.511444 H -0.116612 -1.634602 -0.901491 H -0.037049 -0.092127 1.223782 C 0.848537 1.504360 0.111983 O -1.271602 0.515604 -0.319946 C 0.338199 2.657821 -0.293241 C 2.278806 1.343966 0.542605 H -0.690026 2.756622 -0.606719 H 0.958463 3.543686 -0.316395 H 2.837910 0.715345 -0.153123 H 2.345141 0.865228 1.521289 H 2.766021 2.314363 0.592690 N -2.271196 -0.351042 0.102010 O -3.337664 -0.072347 -0.340863 O -1.961151 -1.248926 0.832698 Rotational constants (GHz): 1.4924700 0.8001900 0.5623000 Vibrational harmonic frequencies (cm-1): 9.7308 59.8073 62.4010 78.9649 106.9881 173.3749 233.2721 247.7086 295.3937 331.6665 347.1769 398.2955 479.8959 514.8257 592.7165 687.0089 743.8405 750.0106 818.3261 843.1340 944.3778 960.8644 976.6922 1007.6453 1025.0022 1051.1038 1086.6044 1098.9309 1136.8922 1225.2935 1272.8547 1310.9507 1341.0635 1366.7708 1391.8695 1418.7411 1429.9355 1454.7402 1485.0257 1497.0246 1498.6547 1750.1915 1768.3042 3059.7556 3096.4608 3101.3702 3114.2888 3160.2608 3167.9774 3180.4786 3271.3334 Zero-point correction (Hartree): 0.142217 isoprene3NO34OO.hpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91154749 Electronic state : 2-A Cartesian coordinates (Angs): O -2.922588 -0.821289 -0.683920 O -2.149854 -1.058412 0.331904 C -1.363691 0.098033 0.671715 C -0.345260 0.371231 -0.429088 H -2.042350 0.943867 0.755926 H -0.912235 -0.131993 1.629953 H -0.928996 0.490627 -1.346382 C 0.491125 1.615845 -0.231674 O 0.428863 -0.788038 -0.774823 C 1.752520 1.671425 -0.630300 C -0.222394 2.793103 0.367321 H 2.257756 0.826773 -1.079027 H 2.322337 2.583412 -0.518370 H -0.489360 2.606117 1.409348 H -1.147179 3.011494 -0.171649 H 0.410442 3.676063 0.332329 N 1.323783 -1.258341 0.178859 O 2.049989 -2.095262 -0.250424 O 1.267253 -0.798974 1.283265 Rotational constants (GHz): 1.2378900 1.0457800 0.6722000 Vibrational harmonic frequencies (cm-1): 23.8953 41.0768 63.6205 109.9953 142.7759 197.4394 239.5353 266.4158 278.8089 350.3132 387.4289 416.2064 499.3119 532.5475 591.2059 633.6170 724.7669 772.1620 817.0156 862.1959 919.9306 956.9410 970.4396 979.5617 1011.5717 1029.9028 1076.5027 1111.5814 1149.9679 1239.6221 1286.6302 1312.6103 1315.9834 1374.2612 1403.2290 1412.2656 1424.6569 1456.7195 1485.0582 1495.1501 1501.8587 1750.3581 1767.1100 3052.5863 3076.6537 3106.0348 3123.9878 3158.8881 3174.7095 3206.8667 3257.8308 Zero-point correction (Hartree): 0.142476 isoprene3NO34OO.hppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91091984 Electronic state : 2-A Cartesian coordinates (Angs): O -2.287023 1.359097 0.075143 O -1.252705 2.075145 -0.257897 C -0.044089 1.544420 0.305287 C 0.490736 0.429764 -0.591345 H 0.657845 2.375103 0.296726 H -0.247278 1.221734 1.320711 H 0.614463 0.870753 -1.585231 C 1.829248 -0.134019 -0.164500 O -0.492633 -0.568754 -0.886245 C 2.114905 -1.419189 -0.298024 C 2.823973 0.872184 0.337768 H 1.396837 -2.135318 -0.673365 H 3.092569 -1.794454 -0.028851 H 2.512944 1.293346 1.295898 H 2.935273 1.703493 -0.362697 H 3.797216 0.407388 0.472411 N -0.988775 -1.308231 0.185347 O -1.790135 -2.115326 -0.155748 O -0.568388 -1.068085 1.278727 Rotational constants (GHz): 1.4124700 1.0714400 0.7036600 Vibrational harmonic frequencies (cm-1): 35.2201 58.2106 83.5571 114.4980 152.4094 191.2839 237.6209 253.5279 304.5626 354.4968 382.1419 400.3203 490.5860 532.2119 571.5650 637.8081 720.8469 769.6171 813.4129 868.7657 915.7136 953.9886 966.7021 986.0207 1022.3691 1027.9084 1076.5968 1112.2668 1143.3807 1241.5234 1279.0170 1301.7497 1328.1300 1374.3222 1398.4469 1412.3928 1425.1090 1454.3177 1483.0010 1493.4516 1500.4023 1753.6651 1775.0295 3050.5891 3061.9024 3103.4985 3125.6663 3158.7504 3177.1544 3195.8547 3260.5787 Zero-point correction (Hartree): 0.142459 isoprene3NO34OO.hpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91302909 Electronic state : 2-A Cartesian coordinates (Angs): O 1.894380 1.620216 -0.596392 O 0.851478 2.083518 0.026103 C -0.360869 1.467852 -0.437003 C -0.585645 0.103378 0.201236 H -1.151257 2.157597 -0.149981 H -0.307819 1.369419 -1.519984 H -0.390518 0.157394 1.271189 C -2.004809 -0.351598 -0.047751 O 0.311590 -0.841314 -0.394986 C -2.307748 -1.202711 -1.016851 C -3.023550 0.242706 0.880654 H -1.550396 -1.631633 -1.657134 H -3.333495 -1.506202 -1.177909 H -3.008054 1.333987 0.860273 H -2.822301 -0.059006 1.910434 H -4.024926 -0.085433 0.613089 N 1.513437 -1.066921 0.277729 O 2.252754 -1.755536 -0.344360 O 1.651101 -0.585064 1.362663 Rotational constants (GHz): 1.5284400 0.8710100 0.6699300 Vibrational harmonic frequencies (cm-1): 40.4190 48.3398 71.8998 86.2644 142.3136 156.1172 169.2572 205.8336 301.1934 326.2195 359.1242 412.8786 499.3540 540.8399 567.3972 635.4784 737.7480 743.0062 807.7806 894.2007 939.6403 959.4901 982.3688 1000.0919 1013.7346 1028.3362 1075.3913 1103.6736 1120.2502 1246.2164 1258.2199 1310.1492 1334.7650 1372.4083 1399.0387 1417.1893 1432.8429 1453.1212 1464.2209 1487.5081 1495.8822 1750.7210 1779.2699 3058.1825 3104.5929 3110.9684 3126.5091 3157.8805 3174.0485 3177.5174 3266.2958 Zero-point correction (Hartree): 0.142035 isoprene3NO34OO.htmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91380777 Electronic state : 2-A Cartesian coordinates (Angs): O -0.896241 2.147056 0.577868 O 0.303935 2.013019 0.091534 C 0.317083 1.077056 -0.993428 C 0.467431 -0.349286 -0.465778 H -0.601450 1.202935 -1.559097 H 1.179726 1.336896 -1.603600 H 0.384663 -1.029868 -1.315210 C 1.787824 -0.561657 0.234293 O -0.566380 -0.649005 0.481215 C 1.899497 -0.557413 1.553619 C 2.951141 -0.759584 -0.693297 H 1.045791 -0.415452 2.199861 H 2.865127 -0.702453 2.019149 H 3.075476 0.084394 -1.374925 H 2.808531 -1.650409 -1.308422 H 3.873929 -0.872687 -0.129856 N -1.840260 -0.788533 -0.045869 O -2.673594 -0.920612 0.787807 O -1.953698 -0.781498 -1.240832 Rotational constants (GHz): 1.5398000 0.8593100 0.7318200 Vibrational harmonic frequencies (cm-1): 31.0617 50.0036 76.4569 89.1677 143.3665 174.6213 180.5653 212.7571 289.0774 322.9613 369.9165 444.0019 492.4467 538.6664 606.5696 695.1391 745.3673 768.8912 817.6097 869.8738 901.8433 961.4139 969.2064 982.1925 1013.3273 1033.8391 1068.9163 1100.8266 1131.5532 1237.6487 1262.0786 1312.2617 1335.0572 1366.8784 1397.6119 1414.7133 1426.9310 1454.7413 1480.4864 1492.3200 1496.0287 1754.5730 1771.3071 3055.2117 3088.3594 3105.6930 3118.3212 3157.3227 3178.8392 3181.8614 3269.2622 Zero-point correction (Hartree): 0.142247 isoprene3NO34OO.htmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91366071 Electronic state : 2-A Cartesian coordinates (Angs): O -1.704377 -1.845527 0.843284 O -2.253818 -1.080788 -0.053522 C -1.339212 -0.772616 -1.113354 C -0.181835 0.114817 -0.666717 H -0.963783 -1.704494 -1.532193 H -1.945273 -0.244078 -1.845903 H 0.216381 0.587105 -1.566780 C -0.596726 1.177125 0.319826 O 0.820194 -0.764798 -0.141139 C -0.216777 1.137898 1.586560 C -1.485173 2.239381 -0.254198 H 0.397449 0.337360 1.975999 H -0.525939 1.911000 2.276572 H -2.445526 1.819669 -0.563228 H -1.028594 2.699543 -1.133099 H -1.680395 3.016070 0.480840 N 2.102705 -0.223031 -0.118028 O 2.874355 -0.899072 0.482407 O 2.285530 0.810111 -0.693370 Rotational constants (GHz): 1.5442000 0.8721000 0.7046800 Vibrational harmonic frequencies (cm-1): 32.5755 45.0311 69.5088 90.8736 95.6589 155.8337 183.2035 238.4471 290.5198 342.6630 381.2847 409.2273 493.1902 511.2655 641.6456 659.2223 739.3540 758.0363 817.3354 883.4966 906.6456 949.0820 972.7086 979.8753 1013.1916 1024.8660 1076.4792 1096.0127 1145.6523 1246.8627 1267.2831 1288.5218 1348.3001 1373.4905 1407.0094 1412.4614 1429.6792 1452.8920 1472.9148 1487.8065 1496.4465 1757.8890 1768.8984 3050.6252 3086.8833 3103.0773 3107.9622 3157.5474 3169.0724 3173.3223 3258.6292 Zero-point correction (Hartree): 0.141976 isoprene3NO34OO.htppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91519692 Electronic state : 2-A Cartesian coordinates (Angs): O -2.159939 1.586943 -0.729986 O -0.885658 1.798093 -0.574302 C -0.406718 1.244010 0.657333 C -0.075922 -0.237325 0.501505 H 0.488758 1.809377 0.903821 H -1.167559 1.389520 1.421363 H 0.268461 -0.596435 1.472723 C -1.243386 -1.077570 0.049583 O 0.983843 -0.398255 -0.456008 C -1.266523 -1.697295 -1.120687 C -2.365696 -1.153508 1.043842 H -0.454857 -1.623279 -1.828575 H -2.120525 -2.301298 -1.395808 H -2.868974 -0.190311 1.136636 H -1.999559 -1.437662 2.032802 H -3.101211 -1.888312 0.726024 N 2.258261 -0.131864 0.012265 O 3.095122 -0.273108 -0.818409 O 2.378771 0.197775 1.160668 Rotational constants (GHz): 1.6799700 0.7716200 0.6718000 Vibrational harmonic frequencies (cm-1): 51.9436 74.1029 85.5037 92.6842 125.7923 166.4844 176.2418 233.3257 263.0676 333.0892 382.8791 459.2623 491.7457 534.7911 607.7313 686.7800 745.0681 768.7179 818.5644 858.0497 917.7747 963.4996 975.0374 980.3334 1007.1958 1023.4940 1073.2675 1113.9310 1125.4166 1234.0816 1270.8778 1313.2664 1331.5556 1364.4692 1400.3292 1411.0525 1428.5359 1454.1974 1480.5485 1488.5192 1504.6672 1750.5949 1764.8961 3057.8220 3096.4360 3112.4225 3118.6073 3156.6007 3175.2196 3182.2921 3273.5029 Zero-point correction (Hartree): 0.142400 isoprene3NO34OO.htptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91637130 Electronic state : 2-A Cartesian coordinates (Angs): O -2.778079 -0.731402 0.623668 O -1.835191 -1.538603 0.231630 C -1.210142 -1.062330 -0.965366 C -0.101596 -0.062083 -0.664173 H -0.796157 -1.943003 -1.451749 H -1.974514 -0.599965 -1.585875 H 0.266963 0.301649 -1.625620 C -0.544407 1.102463 0.184980 O 0.927107 -0.840593 -0.038270 C -0.232877 1.181267 1.469381 C -1.359950 2.127421 -0.542093 H 0.342037 0.412977 1.968644 H -0.558407 2.024792 2.062316 H -2.288818 1.691062 -0.915114 H -0.809940 2.525242 -1.397533 H -1.617604 2.951792 0.118016 N 2.180874 -0.236141 -0.031244 O 2.959316 -0.800614 0.667618 O 2.334867 0.732214 -0.715990 Rotational constants (GHz): 1.7450400 0.8027400 0.6779800 Vibrational harmonic frequencies (cm-1): 52.3188 67.4759 73.0523 94.5958 118.4439 154.0675 176.5712 244.6904 283.5136 324.1640 383.4001 451.3387 501.1970 537.4086 616.4042 673.8806 736.8232 764.5343 817.6774 862.8693 935.6811 949.2160 974.1980 984.1423 997.4812 1024.5879 1076.2443 1094.3535 1146.2958 1235.8600 1268.7564 1314.4839 1335.9939 1369.4901 1406.2019 1411.2787 1429.7347 1453.4374 1470.3924 1487.8866 1496.4279 1755.0849 1770.4173 3054.6975 3087.9247 3108.3462 3111.0082 3157.6141 3172.3104 3174.5898 3259.8149 Zero-point correction (Hartree): 0.142268 isoprene3NO34OO.httmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90748214 Electronic state : 2-A Cartesian coordinates (Angs): O 2.572348 -1.659450 -0.467113 O 1.328874 -1.287134 -0.468822 C 0.873669 -0.968033 0.862208 C 0.087974 0.342326 0.926583 H 0.258144 -1.795167 1.214142 H 1.770211 -0.890170 1.472656 H 0.246389 0.716740 1.942094 C 0.562979 1.412500 -0.025531 O -1.340395 0.184394 0.967543 C -0.264707 2.090624 -0.803406 C 2.035226 1.697744 0.059530 H -1.329318 1.904447 -0.830890 H 0.110060 2.876336 -1.444792 H 2.632760 0.853909 -0.286096 H 2.328277 1.904668 1.092082 H 2.287126 2.565290 -0.544999 N -1.945328 -0.429521 -0.122469 O -3.131799 -0.345639 -0.095349 O -1.236179 -0.964718 -0.920411 Rotational constants (GHz): 1.6012700 0.9059200 0.6973000 Vibrational harmonic frequencies (cm-1): 40.4079 59.4844 74.1438 116.8111 140.6562 175.6625 183.3292 216.7608 286.0726 348.1040 380.6175 413.2474 468.6491 510.3891 633.4541 654.5271 732.7007 761.9251 819.4144 842.3099 924.6092 952.3990 966.7996 975.1416 1009.4044 1034.7205 1082.3745 1106.8328 1119.2631 1247.4348 1270.8549 1305.9807 1351.5688 1376.0140 1404.4134 1420.0393 1425.3007 1460.8237 1478.9423 1489.1197 1502.5254 1758.4396 1771.8157 3055.0399 3067.7852 3099.0842 3119.7754 3160.3018 3162.5696 3178.8685 3260.7556 Zero-point correction (Hartree): 0.142152 isoprene3NO34OO.lcmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91206270 Electronic state : 2-A Cartesian coordinates (Angs): O 1.119381 2.590412 -0.336427 O 0.196833 2.260873 0.514697 C 0.391294 0.915796 0.981757 C 0.327417 -0.097282 -0.170714 H 1.364444 0.888276 1.469029 H -0.398607 0.749618 1.711265 H 0.217863 0.446344 -1.106349 C 1.536837 -0.994485 -0.220180 O -0.791758 -1.000020 -0.009860 C 2.412805 -0.848405 -1.202828 C 1.693226 -1.974473 0.904019 H 2.261426 -0.125427 -1.993362 H 3.317514 -1.440895 -1.234328 H 0.890417 -2.711482 0.886198 H 1.643609 -1.473351 1.873997 H 2.646715 -2.492069 0.834042 N -2.037947 -0.427354 -0.196010 O -2.932238 -1.200170 -0.063611 O -2.073122 0.741849 -0.457392 Rotational constants (GHz): 1.2609200 0.9582200 0.6355500 Vibrational harmonic frequencies (cm-1): 38.5370 63.6281 74.5147 94.2997 122.9472 160.7598 182.5832 212.2891 283.7076 312.5607 349.9472 447.1668 490.2176 553.6834 565.1227 672.6632 736.5518 767.0490 821.1766 870.7362 944.5245 967.6978 978.1709 985.5500 992.7302 1049.3875 1076.9488 1098.3793 1105.8176 1245.7906 1293.8682 1315.0576 1325.5894 1350.5919 1406.7094 1415.4747 1422.7360 1460.8592 1481.4427 1485.1129 1499.2049 1755.7082 1763.4143 3057.5798 3100.8499 3117.6964 3140.0597 3159.6291 3163.1968 3169.2344 3255.6114 Zero-point correction (Hartree): 0.142169 isoprene3NO34OO.lhppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91111948 Electronic state : 2-A Cartesian coordinates (Angs): O -0.222332 2.300217 0.529080 O -0.746485 1.735910 -0.517579 C 0.207317 0.932063 -1.225357 C 0.474745 -0.426520 -0.524829 H -0.245557 0.771628 -2.199061 H 1.127253 1.505091 -1.319388 H 0.313764 -1.223105 -1.247355 C 1.863892 -0.542491 0.047641 O -0.421477 -0.629234 0.580728 C 2.713266 -1.392013 -0.514984 C 2.219036 0.343641 1.202337 H 2.421097 -2.025910 -1.342157 H 3.732213 -1.477488 -0.161487 H 1.532464 0.182424 2.033693 H 2.134274 1.396045 0.930142 H 3.234273 0.143185 1.535989 N -1.746586 -0.817564 0.219681 O -2.472025 -0.938252 1.151217 O -1.999333 -0.848267 -0.953070 Rotational constants (GHz): 1.4981800 0.9074800 0.7490100 Vibrational harmonic frequencies (cm-1): 50.2924 56.9283 85.7830 104.6709 114.9376 162.1000 205.8366 222.8155 283.6066 300.9352 373.1335 455.4403 499.3897 537.7590 589.7222 706.1827 739.8697 768.8327 816.4426 841.2565 916.6121 954.7196 973.2134 995.2972 1009.1492 1049.6198 1073.9673 1096.2344 1120.0386 1241.4705 1303.9572 1321.1337 1350.9625 1359.3146 1389.8242 1416.4667 1422.3448 1460.5652 1477.7232 1490.2645 1498.7427 1749.1851 1767.6897 3071.5122 3113.9034 3127.3605 3130.4967 3161.1191 3166.4471 3182.3114 3251.3276 Zero-point correction (Hartree): 0.142520 isoprene3NO34OO.lmmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90967603 Electronic state : 2-A Cartesian coordinates (Angs): O -2.913979 -0.860177 0.535916 O -2.080298 -1.485261 -0.243001 C -0.713903 -1.256091 0.146551 C -0.217587 -0.058065 -0.671416 H -0.697381 -1.098436 1.218097 H -0.170044 -2.159171 -0.124382 H -0.650767 -0.173972 -1.664134 C -0.627708 1.284801 -0.125998 O 1.192254 -0.119672 -1.013158 C -1.596631 1.941400 -0.750064 C 0.031787 1.801120 1.118017 H -2.061616 1.551975 -1.646472 H -1.968187 2.883552 -0.369841 H 1.100397 1.960742 0.963251 H -0.071345 1.099278 1.945854 H -0.412003 2.750628 1.407345 N 2.105665 -0.344655 -0.003473 O 3.231458 -0.201087 -0.355132 O 1.687509 -0.668928 1.074382 Rotational constants (GHz): 1.7265500 0.7911200 0.6615600 Vibrational harmonic frequencies (cm-1): 40.8466 53.6359 78.3044 85.0542 133.6246 167.6570 237.2644 263.5814 272.9954 311.6695 352.8281 434.0046 510.5404 555.9891 562.4909 682.2218 746.9483 760.3744 815.2269 835.5489 933.2622 965.7084 977.5282 982.0228 1004.8936 1043.7804 1072.2396 1084.1892 1133.9046 1231.9441 1307.8707 1322.4264 1349.2451 1365.7222 1388.8928 1412.3420 1421.9012 1462.0007 1477.5013 1489.3838 1499.8879 1743.5591 1758.8528 3064.4190 3115.6026 3117.7752 3122.4716 3158.2336 3166.9300 3205.5032 3251.7924 Zero-point correction (Hartree): 0.142460 isoprene3NO34OO.lmmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91507309 Electronic state : 2-A Cartesian coordinates (Angs): O 2.698145 -1.273546 -0.322333 O 1.595962 -1.819519 0.102636 C 0.443118 -1.213869 -0.494248 C 0.044320 0.027017 0.305328 H 0.674311 -0.964807 -1.527638 H -0.341437 -1.965064 -0.441960 H -0.176571 -0.253265 1.332030 C 1.062509 1.134850 0.273205 O -1.150911 0.569327 -0.307964 C 1.634203 1.509180 1.409065 C 1.394518 1.733073 -1.060803 H 1.376962 1.048040 2.353566 H 2.389272 2.283822 1.424749 H 0.492610 2.061300 -1.578068 H 1.898612 1.000993 -1.693724 H 2.056604 2.586877 -0.939159 N -2.340475 -0.054605 0.035672 O -3.286464 0.431548 -0.493979 O -2.289113 -0.977456 0.799792 Rotational constants (GHz): 1.6880200 0.7458500 0.6156100 Vibrational harmonic frequencies (cm-1): 55.4581 74.0652 79.6811 89.7452 111.1351 153.4866 172.0583 227.8275 281.1997 304.8008 368.9562 430.8267 498.2682 545.9957 559.5925 672.4688 728.0247 773.8434 816.0039 821.4977 951.2166 955.7480 978.1319 1004.1231 1015.1032 1055.8574 1079.1788 1093.6203 1119.0022 1233.3050 1300.2286 1318.6432 1328.4738 1370.1811 1392.1916 1411.4458 1415.8812 1462.3499 1482.1628 1494.3193 1504.3310 1750.0926 1764.4065 3065.8527 3111.3715 3126.5530 3141.3018 3157.9775 3168.8287 3178.3166 3253.9804 Zero-point correction (Hartree): 0.142270 isoprene3NO34OO.lmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91551369 Electronic state : 2-A Cartesian coordinates (Angs): O -3.130232 -0.280595 0.001351 O -2.364956 -1.187307 -0.532448 C -1.150558 -1.357565 0.207556 C -0.121041 -0.336325 -0.273777 H -1.369186 -1.253111 1.267726 H -0.805462 -2.364833 -0.014189 H 0.045232 -0.474175 -1.340087 C -0.474984 1.094899 0.028301 O 1.060114 -0.747067 0.451107 C -0.589373 1.954845 -0.973488 C -0.688884 1.458090 1.468112 H -0.416430 1.652535 -1.998138 H -0.858642 2.987959 -0.798027 H 0.137862 1.109292 2.088519 H -1.605583 1.003201 1.846613 H -0.774423 2.536224 1.579658 N 2.264624 -0.294779 -0.079998 O 3.188716 -0.502398 0.639034 O 2.239271 0.215203 -1.160584 Rotational constants (GHz): 1.8809200 0.7148800 0.6399400 Vibrational harmonic frequencies (cm-1): 43.7633 62.9841 79.1204 84.2631 117.0094 164.2450 168.3866 223.9420 276.1607 322.8523 367.3496 423.3807 517.9770 545.3086 562.5364 674.0125 739.6477 768.0299 799.5707 819.6090 934.8255 958.4935 980.3939 1001.7454 1018.8084 1049.7401 1077.3460 1086.3139 1145.8058 1229.4648 1298.8523 1315.7158 1334.2887 1370.4149 1383.3286 1412.6998 1416.0604 1464.4920 1483.7455 1493.1541 1506.5842 1751.6996 1770.4183 3064.2594 3111.7032 3122.9182 3131.5439 3157.9641 3168.4163 3177.5462 3254.3121 Zero-point correction (Hartree): 0.142233 isoprene3NO34OO.lmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91573084 Electronic state : 2-A Cartesian coordinates (Angs): O 2.750822 -1.123614 0.943649 O 2.555365 -0.715267 -0.274849 C 1.237455 -1.053089 -0.728625 C 0.200080 -0.267785 0.068125 H 1.217973 -0.783882 -1.782352 H 1.088186 -2.123802 -0.607785 H 0.160577 -0.646509 1.085610 C 0.425354 1.220432 0.056696 O -1.020797 -0.615290 -0.624736 C 0.443850 1.881667 1.204621 C 0.631941 1.865298 -1.282209 H 0.290685 1.373587 2.147602 H 0.609792 2.950626 1.234251 H -0.141693 1.560064 -1.988761 H 1.597285 1.578433 -1.705416 H 0.612606 2.948732 -1.194109 N -2.189417 -0.434523 0.109133 O -3.169386 -0.580446 -0.548559 O -2.083699 -0.177222 1.271418 Rotational constants (GHz): 1.6609400 0.7335600 0.6627500 Vibrational harmonic frequencies (cm-1): 48.3004 52.7189 65.9424 76.0988 111.7237 164.4836 199.9020 235.1110 271.4504 323.5520 353.4965 422.7436 510.1889 535.9635 589.4915 670.2188 739.2159 780.8342 796.2923 820.6181 935.4479 956.6796 985.9447 996.0614 1016.5770 1047.9124 1075.3244 1078.1781 1162.4074 1233.8153 1289.0535 1316.0536 1334.2402 1370.2000 1391.0096 1412.6081 1416.7458 1465.9334 1485.9313 1493.5132 1507.7582 1753.8012 1770.0888 3055.5723 3109.8532 3112.8455 3151.4487 3157.4097 3167.7607 3176.4177 3254.3515 Zero-point correction (Hartree): 0.142270 isoprene3NO34OO.lmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91359630 Electronic state : 2-A Cartesian coordinates (Angs): O -3.619190 -0.945460 0.106568 O -2.513663 -0.527330 -0.428003 C -1.376112 -0.914225 0.359264 C -0.177759 -0.197829 -0.252376 H -1.555454 -0.620179 1.391575 H -1.261627 -1.994919 0.290446 H -0.165762 -0.376022 -1.326990 C -0.175951 1.279385 0.047346 O 0.928788 -0.884332 0.361400 C -0.666651 2.123853 -0.846553 C 0.343354 1.690227 1.392638 H -1.012788 1.783745 -1.814001 H -0.743561 3.181637 -0.634330 H 1.419089 1.518280 1.465891 H -0.121067 1.114851 2.195654 H 0.155058 2.746501 1.566912 N 2.169263 -0.601845 -0.198556 O 3.071215 -1.075474 0.414916 O 2.185348 0.053915 -1.198277 Rotational constants (GHz): 1.7740500 0.6847900 0.5892200 Vibrational harmonic frequencies (cm-1): 39.2759 41.9723 69.4165 71.6993 101.0114 135.8088 188.0948 217.8784 281.3604 308.6947 337.1597 392.9698 489.0600 505.0645 595.8177 699.3362 744.8873 761.6483 795.1967 821.7914 939.1297 950.7912 972.8226 1001.3827 1042.8064 1057.6261 1072.5640 1092.7278 1155.1017 1224.4816 1295.1293 1304.3739 1331.5469 1361.8018 1391.7823 1416.9801 1420.5729 1458.4073 1484.1213 1492.8029 1502.7389 1754.5355 1769.0254 3059.1193 3097.3910 3110.4051 3116.6434 3159.2861 3161.3315 3168.2968 3254.3467 Zero-point correction (Hartree): 0.141744 isoprene3NO34OO.lpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90959709 Electronic state : 2-A Cartesian coordinates (Angs): O 1.880061 -2.262106 -0.389822 O 1.647370 -1.435907 0.585862 C 0.236190 -1.265711 0.795744 C -0.404890 -0.557076 -0.394261 H -0.220012 -2.251026 0.875892 H 0.145421 -0.723513 1.728644 H -0.356633 -1.250554 -1.232019 C -1.849500 -0.203206 -0.132575 O 0.363306 0.534958 -0.956128 C -2.784661 -1.020044 -0.600359 C -2.171124 1.024050 0.667273 H -2.534089 -1.889462 -1.195195 H -3.832884 -0.844447 -0.398875 H -1.784069 1.919574 0.178320 H -1.725189 0.987638 1.660786 H -3.248648 1.131152 0.766884 N 0.908575 1.498124 -0.129461 O 1.499811 2.334674 -0.730749 O 0.739452 1.399092 1.054194 Rotational constants (GHz): 1.2206700 1.0809800 0.6978400 Vibrational harmonic frequencies (cm-1): 35.9684 44.0272 63.2216 106.7532 130.6228 168.6680 246.4370 249.5792 265.8456 282.5979 376.2738 466.2656 501.9884 546.0804 588.8343 654.6959 739.1186 775.1800 814.1036 847.5811 914.9964 954.3549 974.3042 976.3632 1005.5069 1052.4189 1072.3301 1095.3362 1149.7119 1237.4639 1301.7294 1309.3042 1327.2345 1379.4719 1405.6693 1418.4427 1421.2208 1460.4051 1481.5974 1493.5626 1497.1732 1740.2528 1762.1667 3066.9824 3114.8967 3125.5097 3126.2321 3158.6969 3164.2953 3209.5997 3249.5854 Zero-point correction (Hartree): 0.142501 isoprene3NO34OO.lpmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91413973 Electronic state : 2-A Cartesian coordinates (Angs): O 1.413811 2.354678 0.485783 O 1.095212 1.849306 -0.668421 C -0.283305 1.438632 -0.689958 C -0.475879 0.197738 0.161898 H -0.893219 2.258127 -0.313396 H -0.499102 1.239389 -1.737561 H -0.052253 0.371345 1.146648 C -1.923588 -0.208112 0.266281 O 0.236847 -0.882840 -0.482245 C -2.523511 -0.177752 1.447989 C -2.612462 -0.608119 -1.005200 H -1.992673 0.109866 2.346074 H -3.568220 -0.440456 1.550781 H -2.063034 -1.405706 -1.506043 H -2.673898 0.230304 -1.702381 H -3.623535 -0.952778 -0.802678 N 1.445803 -1.271581 0.093636 O 1.983239 -2.128554 -0.530460 O 1.790615 -0.738010 1.104974 Rotational constants (GHz): 1.2590200 0.9281800 0.6798100 Vibrational harmonic frequencies (cm-1): 30.9328 43.7175 54.1481 83.7767 112.6500 159.9034 186.6649 201.0392 265.8919 303.2758 374.8509 454.8840 499.0560 540.7134 585.7664 621.0651 732.0410 763.8653 809.3658 889.7024 907.7378 959.2611 981.7233 986.0111 1007.4829 1051.2084 1068.7171 1087.7723 1142.5322 1236.5888 1299.5388 1307.1847 1323.6563 1352.8160 1404.0814 1413.3302 1419.9312 1462.6811 1478.1625 1487.3084 1500.0391 1750.9163 1773.0623 3060.0248 3102.8430 3118.2028 3158.9756 3160.0465 3165.3578 3174.6332 3250.7348 Zero-point correction (Hartree): 0.141943 isoprene3NO34OO.lpmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91642693 Electronic state : 2-A Cartesian coordinates (Angs): O 2.917472 -0.883690 0.702718 O 2.452806 -0.784771 -0.505466 C 1.651318 0.400404 -0.654304 C 0.356905 0.287380 0.131054 H 2.223004 1.249717 -0.287510 H 1.467293 0.486469 -1.723282 H 0.589227 0.014763 1.158924 C -0.424527 1.578525 0.068076 O -0.334794 -0.801373 -0.509012 C -0.273818 2.474545 1.031618 C -1.302091 1.779410 -1.131057 H 0.347187 2.275131 1.896155 H -0.771964 3.433626 0.988792 H -2.136559 1.075466 -1.124429 H -0.757219 1.609896 -2.061406 H -1.707583 2.787984 -1.140978 N -1.437262 -1.276450 0.184943 O -2.033040 -2.116677 -0.409695 O -1.657353 -0.803424 1.262307 Rotational constants (GHz): 1.2477200 0.9330800 0.6663800 Vibrational harmonic frequencies (cm-1): 37.6635 54.2414 72.3608 77.2168 119.9090 168.0572 191.6195 208.2924 285.2946 288.2331 381.9212 444.4889 498.5906 540.0800 590.3626 662.2811 733.6639 755.4393 821.3382 857.9893 916.2491 962.6344 970.2985 982.4476 999.8597 1043.3988 1070.5258 1097.1885 1158.4904 1240.0961 1296.4919 1308.6920 1322.8838 1357.1513 1400.6968 1419.3236 1420.6283 1456.2895 1475.7128 1485.3040 1492.8486 1753.2398 1766.2204 3059.7874 3109.6137 3112.6561 3131.6581 3159.1581 3164.0382 3177.2244 3250.5971 Zero-point correction (Hartree): 0.142045 isoprene3NO34OO.lpppt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91321176 Electronic state : 2-A Cartesian coordinates (Angs): O 1.946291 1.595444 -0.475760 O 1.023794 1.989221 0.351016 C -0.283715 1.576361 -0.075974 C -0.579159 0.145392 0.349167 H -0.976446 2.254228 0.419872 H -0.333630 1.687984 -1.157310 H -0.311906 0.006797 1.392896 C -2.029372 -0.206716 0.123773 O 0.195775 -0.759369 -0.463293 C -2.802810 -0.474672 1.166388 C -2.517892 -0.209106 -1.294801 H -2.414780 -0.474085 2.176626 H -3.852157 -0.705504 1.038034 H -1.905796 -0.868390 -1.910592 H -2.461525 0.788584 -1.735000 H -3.551771 -0.541978 -1.343567 N 1.419525 -1.174864 0.061425 O 2.043534 -1.823506 -0.712384 O 1.684234 -0.865682 1.185139 Rotational constants (GHz): 1.4971600 0.8686900 0.6941600 Vibrational harmonic frequencies (cm-1): 36.6113 49.3143 68.5582 80.4911 135.8610 155.4575 184.5877 189.0694 295.8234 303.3951 349.0695 447.2978 501.1322 539.0015 570.1055 627.3413 729.8985 763.7665 808.3032 882.8423 916.2156 963.4258 979.2721 994.6533 1005.4596 1052.5151 1072.9245 1094.1534 1125.0013 1246.3244 1286.7502 1319.4134 1328.7379 1361.0692 1402.1230 1416.9899 1421.8626 1461.2355 1471.3771 1486.7962 1499.6753 1751.8004 1777.0810 3061.6989 3102.0445 3120.5000 3152.9643 3159.3709 3166.7329 3171.8144 3251.8465 Zero-point correction (Hartree): 0.142020 isoprene3NO34OO.lpptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91464660 Electronic state : 2-A Cartesian coordinates (Angs): O 3.116223 0.372557 0.230621 O 2.467762 -0.317716 -0.659655 C 1.414998 -1.104471 -0.080383 C 0.074802 -0.459020 -0.377565 H 1.455531 -2.081308 -0.560913 H 1.606659 -1.185783 0.987041 H 0.041080 -0.163650 -1.423717 C -1.082642 -1.361783 -0.032853 O 0.065938 0.726175 0.447404 C -1.985667 -1.649931 -0.958856 C -1.131748 -1.885105 1.373295 H -1.924299 -1.231101 -1.954740 H -2.820413 -2.304025 -0.743218 H -1.045977 -1.069882 2.093051 H -0.307865 -2.575355 1.567784 H -2.064155 -2.413880 1.554814 N -0.817886 1.718749 0.041519 O -0.901520 2.608264 0.825261 O -1.367630 1.580170 -1.012702 Rotational constants (GHz): 1.1700700 0.9720400 0.6560200 Vibrational harmonic frequencies (cm-1): 40.3595 49.8380 60.3912 76.4430 86.7412 151.5706 199.2209 220.4432 264.4729 294.7046 367.2942 481.9730 499.5305 532.1584 569.6881 643.0875 744.3100 757.7205 818.0850 859.9870 913.3307 964.8811 984.1195 989.6699 1004.3456 1048.2105 1072.3399 1090.4897 1157.7822 1244.7453 1295.2791 1317.6829 1325.5150 1354.3910 1399.7269 1414.9708 1421.3719 1463.0870 1472.2335 1488.1036 1500.0519 1753.1809 1767.6751 3058.0786 3101.3864 3114.6667 3137.5057 3158.2165 3165.9771 3172.4733 3252.5282 Zero-point correction (Hartree): 0.141980 isoprene3NO34OO.lptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90744988 Electronic state : 2-A Cartesian coordinates (Angs): O 2.639000 -1.912822 0.416114 O 1.784270 -1.232070 -0.284359 C 0.461248 -1.338314 0.268486 C -0.469724 -0.507521 -0.602258 H 0.143859 -2.378272 0.197702 H 0.496249 -1.028900 1.306517 H -0.511383 -0.986159 -1.579791 C -1.869345 -0.446642 -0.036212 O 0.037169 0.789563 -1.007279 C -2.790400 -1.244435 -0.560793 C -2.154955 0.482096 1.106239 H -2.571463 -1.891223 -1.401128 H -3.795382 -1.276823 -0.161921 H -1.973925 1.518930 0.818480 H -1.516281 0.276006 1.964609 H -3.195390 0.390491 1.408772 N 0.634478 1.623726 -0.081145 O 1.013619 2.641199 -0.562536 O 0.703621 1.256476 1.058311 Rotational constants (GHz): 1.2332300 0.9989700 0.6682800 Vibrational harmonic frequencies (cm-1): 40.3516 46.3673 57.3053 97.5830 123.9846 142.1514 244.0784 249.5521 275.4758 299.3579 370.0074 410.4493 493.7997 519.4207 587.3278 652.7651 749.4177 770.7576 814.3152 844.8477 916.5655 957.5419 975.9327 999.3031 1029.1970 1061.4177 1078.1595 1085.9680 1150.0167 1245.0080 1286.9835 1315.5548 1326.8115 1375.7363 1409.1321 1418.6654 1423.2922 1459.7366 1483.3525 1497.8425 1503.9489 1742.0956 1763.5144 3067.8889 3105.4279 3116.4723 3127.3773 3157.8151 3163.2553 3194.3874 3248.8871 Zero-point correction (Hartree): 0.142332 isoprene3NO34OO.lpttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91543184 Electronic state : 2-A Cartesian coordinates (Angs): O -3.572428 -0.723370 -0.030205 O -2.336372 -0.711970 -0.423136 C -1.636187 0.429776 0.100996 C -0.188015 0.305125 -0.315135 H -2.075728 1.328608 -0.330668 H -1.755844 0.433125 1.183086 H -0.133485 -0.007352 -1.355540 C 0.582860 1.580943 -0.090854 O 0.325158 -0.757741 0.522191 C 1.256859 2.123580 -1.094275 C 0.531665 2.161030 1.292655 H 1.285104 1.657800 -2.070532 H 1.809919 3.044567 -0.964208 H 0.809676 1.412912 2.036487 H -0.475148 2.504723 1.540579 H 1.208170 3.007449 1.380729 N 1.477278 -1.374241 0.052096 O 1.942288 -2.138042 0.835559 O 1.854265 -1.089487 -1.047526 Rotational constants (GHz): 1.2424800 0.8395700 0.6081300 Vibrational harmonic frequencies (cm-1): 49.0987 57.2068 69.5130 76.5192 119.3086 133.7836 200.1022 239.0273 259.5414 284.8876 367.9404 390.7409 503.7773 523.0824 597.5238 641.2172 744.9699 768.7587 818.8679 861.6302 908.8375 965.1326 985.2269 993.0142 1021.8840 1063.5463 1073.2294 1095.3207 1151.6842 1258.6889 1290.6576 1304.6032 1321.3663 1352.3463 1410.6109 1414.5952 1425.0114 1464.1772 1483.5143 1491.2961 1499.8512 1753.5028 1767.4229 3056.9469 3093.9705 3112.7113 3138.2341 3157.4487 3159.3345 3166.9444 3253.6145 Zero-point correction (Hartree): 0.142026 isoprene3NO34OO.ltmpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91471391 Electronic state : 2-A Cartesian coordinates (Angs): O -1.122166 2.033298 0.282818 O 0.088140 2.012534 -0.195912 C 0.236794 0.981211 -1.182294 C 0.503923 -0.381665 -0.540083 H -0.667938 0.965485 -1.783095 H 1.097513 1.267050 -1.784521 H 0.369248 -1.140721 -1.309216 C 1.876462 -0.512970 0.072193 O -0.415959 -0.633065 0.539867 C 2.722623 -1.394939 -0.442426 C 2.218545 0.386856 1.222461 H 2.444916 -2.036845 -1.268340 H 3.724797 -1.500685 -0.048610 H 1.460409 0.320563 2.002808 H 2.256939 1.430236 0.906830 H 3.184086 0.114505 1.641883 N -1.732620 -0.857135 0.166189 O -2.468523 -0.946722 1.092054 O -1.967956 -0.952371 -1.006348 Rotational constants (GHz): 1.5292700 0.9074500 0.7353200 Vibrational harmonic frequencies (cm-1): 40.1025 58.9771 82.8592 93.4719 155.0829 168.0597 198.4040 231.7898 278.8799 298.5643 351.6892 451.6165 498.5771 538.9373 604.0518 719.5727 755.5778 771.4706 817.3030 828.5999 906.4336 952.8090 971.5170 975.3047 1003.8413 1043.3160 1075.0410 1097.3568 1115.3363 1237.8283 1310.3799 1315.8332 1340.2963 1360.6264 1388.2779 1416.5812 1421.4524 1460.3245 1481.3872 1482.9691 1498.6757 1747.7452 1770.6921 3069.6151 3110.0304 3120.6593 3128.8829 3159.5888 3166.9271 3179.1602 3251.8183 Zero-point correction (Hartree): 0.142395 isoprene3NO34OO.ltpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90654849 Electronic state : 2-A Cartesian coordinates (Angs): O -2.404907 -1.400185 0.461431 O -1.129843 -1.610143 0.314319 C -0.668717 -1.144594 -0.963594 C -0.184705 0.309842 -0.956787 H 0.124343 -1.821181 -1.273493 H -1.519621 -1.219314 -1.636433 H -0.374152 0.685775 -1.961200 C -0.895175 1.216248 0.021744 O 1.256513 0.482060 -0.928222 C -1.908954 1.942164 -0.429457 C -0.445872 1.245726 1.451786 H -2.208651 1.920022 -1.469803 H -2.484124 2.571793 0.235685 H 0.596798 1.561841 1.526449 H -0.523763 0.262276 1.912968 H -1.050550 1.953414 2.013857 N 1.985947 -0.148634 0.063430 O 3.121656 0.203253 0.093636 O 1.426408 -0.961296 0.742062 Rotational constants (GHz): 1.6295600 0.9084200 0.7525800 Vibrational harmonic frequencies (cm-1): 55.1255 64.4043 95.1128 99.8233 133.0973 192.5941 221.6237 254.6285 285.7831 310.1456 377.6565 433.2127 513.5791 532.6889 615.0299 676.1890 744.3578 761.1479 817.5356 827.6046 914.6332 944.2621 969.9791 970.1185 999.5294 1054.2466 1076.5087 1088.0571 1115.3295 1237.6589 1301.4964 1322.3699 1349.3634 1376.9089 1404.0663 1415.3219 1419.1947 1460.6853 1469.2214 1484.2840 1504.0130 1744.1651 1762.8085 3063.9536 3105.4859 3118.5568 3129.5960 3162.6000 3165.4374 3171.4100 3250.6661 Zero-point correction (Hartree): 0.142530 isoprene3NO34OO.lttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90585600 Electronic state : 2-A Cartesian coordinates (Angs): O -2.251334 -2.190670 0.339208 O -1.423584 -1.195014 0.394025 C -0.931517 -0.874686 -0.920282 C -0.193549 0.460733 -0.929063 H -0.303486 -1.693752 -1.266379 H -1.810036 -0.789200 -1.557168 H -0.348162 0.872408 -1.925194 C -0.705882 1.471791 0.074498 O 1.253900 0.380240 -0.950284 C -1.636775 2.325969 -0.328617 C -0.159463 1.457670 1.470117 H -2.000044 2.335380 -1.348924 H -2.073964 3.039456 0.356515 H 0.922406 1.606945 1.465123 H -0.358505 0.506828 1.961584 H -0.604915 2.262744 2.049668 N 1.896760 -0.377189 0.013843 O 3.077069 -0.233889 -0.001351 O 1.226762 -1.079335 0.714397 Rotational constants (GHz): 1.3573200 0.9683000 0.7163900 Vibrational harmonic frequencies (cm-1): 42.9108 57.9455 75.8964 117.3491 141.6755 177.6192 225.9716 266.9674 278.3893 315.0553 351.6840 396.4428 488.0006 511.1381 636.0280 664.2585 752.6580 776.3134 808.1590 817.8377 921.9778 953.7332 967.3194 983.8618 1010.5050 1058.7956 1078.5022 1091.0321 1120.8533 1268.8021 1298.0478 1316.4113 1333.4971 1378.6089 1410.1663 1416.5259 1418.7060 1462.0778 1483.6108 1488.2249 1503.3914 1742.4204 1766.0623 3064.8838 3096.6019 3118.4257 3131.4819 3156.4427 3163.2832 3164.1134 3248.6332 Zero-point correction (Hartree): 0.142429 isoprene3NO34OO.lttpt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91319481 Electronic state : 2-A Cartesian coordinates (Angs): O 1.433436 2.840295 0.292503 O 1.153864 1.579140 0.414910 C 0.519590 1.074414 -0.773760 C 0.146325 -0.380046 -0.554501 H -0.351742 1.692561 -0.980438 H 1.233471 1.147234 -1.593456 H -0.244949 -0.759542 -1.495850 C 1.303585 -1.243586 -0.097642 O -0.876928 -0.497962 0.456688 C 2.039126 -1.841982 -1.024307 C 1.574296 -1.353544 1.373053 H 1.801496 -1.767679 -2.078380 H 2.910494 -2.422730 -0.754161 H 0.741874 -1.845117 1.876494 H 1.689094 -0.370428 1.827598 H 2.477840 -1.933824 1.543955 N -2.162812 -0.190399 0.044075 O -2.964254 -0.288356 0.914952 O -2.323045 0.124482 -1.102972 Rotational constants (GHz): 1.2699300 0.8527000 0.6498200 Vibrational harmonic frequencies (cm-1): 39.8839 52.9019 77.8007 85.3453 116.3167 158.0738 174.7627 186.2005 268.6054 317.4903 368.5327 407.7012 489.9716 495.7151 620.0100 682.7526 752.6919 779.3736 818.4112 835.9165 922.3186 957.5576 965.4938 975.1293 1011.0640 1057.9045 1088.8551 1091.6059 1114.3026 1253.2715 1292.5389 1308.2727 1344.0193 1362.4188 1397.6678 1414.8759 1417.6052 1458.0860 1480.6619 1491.4009 1500.8355 1744.6879 1764.7981 3075.4931 3098.6026 3133.1235 3137.8750 3161.7688 3163.0909 3164.0785 3250.2655 Zero-point correction (Hartree): 0.141994 isoprene3NO34OO.mmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91093789 Electronic state : 2-A Cartesian coordinates (Angs): O -2.758447 -1.508558 -0.436527 O -2.314568 -0.910286 0.625983 C -0.871959 -0.911089 0.677730 C -0.359219 -0.003602 -0.443391 H -0.637052 -0.548879 1.672089 H -0.528721 -1.935354 0.546059 H -0.988843 -0.220627 -1.304942 C -0.441837 1.469053 -0.133229 O 0.929482 -0.394625 -0.978305 C -1.467519 2.150960 -0.626061 C 0.599584 2.091595 0.748946 H -2.202990 1.684222 -1.268866 H -1.609301 3.196917 -0.388607 H 1.592982 2.007450 0.303673 H 0.644371 1.607105 1.724384 H 0.384399 3.147894 0.891018 N 1.972354 -0.600376 -0.097792 O 3.020338 -0.732802 -0.641398 O 1.721243 -0.643429 1.075968 Rotational constants (GHz): 1.5337600 0.8363800 0.6527800 Vibrational harmonic frequencies (cm-1): 49.7399 53.2008 72.5018 124.1966 147.8097 180.4821 226.0916 272.9586 289.7700 310.5869 359.3706 426.6551 507.4406 553.9992 566.3763 689.5500 749.0275 765.1443 813.4649 830.7775 937.3415 946.8856 977.7439 981.6242 1022.1223 1046.9648 1072.2593 1084.9259 1135.8840 1236.7565 1297.1517 1319.3160 1348.5431 1375.2185 1396.8593 1418.7699 1421.9082 1463.8396 1481.8385 1488.4078 1505.8967 1743.0551 1758.9545 3063.7556 3116.9023 3122.5818 3126.9888 3158.2098 3165.7560 3200.7678 3251.4638 Zero-point correction (Hartree): 0.142745 isoprene3NO34OO.mmppm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91467352 Electronic state : 2-A Cartesian coordinates (Angs): O 1.938893 -2.090026 0.470867 O 1.829870 -1.450545 -0.655992 C 0.487369 -0.987297 -0.858276 C 0.128841 0.056231 0.198186 H 0.481668 -0.547823 -1.853741 H -0.185309 -1.840709 -0.810003 H 0.006081 -0.420601 1.166214 C 1.122330 1.183662 0.286085 O -1.123908 0.665368 -0.199440 C 1.707929 1.435077 1.447626 C 1.415978 1.939784 -0.975301 H 1.483692 0.853473 2.332040 H 2.439686 2.226165 1.545017 H 0.495551 2.279091 -1.452029 H 1.946549 1.307550 -1.690702 H 2.039781 2.805303 -0.766353 N -2.267392 -0.059455 0.101893 O -2.130956 -1.118230 0.646847 O -3.265227 0.492058 -0.233985 Rotational constants (GHz): 1.4827000 0.8046200 0.6319200 Vibrational harmonic frequencies (cm-1): 39.3277 50.8774 70.6493 82.7980 105.3612 155.7024 185.4658 236.7266 275.2834 303.6009 362.0750 433.7915 498.3832 531.3599 577.9624 666.6218 728.7224 782.4188 817.1814 820.6979 943.7859 958.6461 981.8031 994.0091 1016.2557 1049.0092 1077.8734 1095.4120 1134.3586 1236.2434 1290.9188 1319.2652 1328.6462 1368.3895 1391.1369 1411.0145 1417.3903 1464.1926 1485.3376 1495.5815 1506.9737 1753.8741 1764.4927 3057.8835 3108.5822 3116.7727 3153.4079 3157.8126 3168.1585 3174.2548 3253.7216 Zero-point correction (Hartree): 0.142158 isoprene3NO34OO.mmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91543163 Electronic state : 2-A Cartesian coordinates (Angs): O 2.854351 -1.191103 0.732895 O 2.631318 -0.549989 -0.374516 C 1.322890 -0.839102 -0.888126 C 0.264506 -0.231937 0.031821 H 1.299998 -0.395264 -1.880950 H 1.204032 -1.919080 -0.946744 H 0.401343 -0.636413 1.032976 C 0.299054 1.273642 0.042919 O -0.950773 -0.751768 -0.539667 C 0.956206 1.897161 1.008812 C -0.383293 1.973803 -1.094172 H 1.415720 1.349990 1.822252 H 1.059952 2.973872 1.011906 H -1.465594 1.839108 -1.042791 H -0.064195 1.578821 -2.060501 H -0.171387 3.039669 -1.067015 N -2.084708 -0.575151 0.243679 O -3.084327 -0.906465 -0.309617 O -1.930955 -0.131432 1.343104 Rotational constants (GHz): 1.6724700 0.7525200 0.6517200 Vibrational harmonic frequencies (cm-1): 40.9502 52.3688 69.7217 76.7163 118.2429 169.1555 186.1734 207.2029 277.9848 319.9652 371.6194 404.0706 498.4297 544.3092 574.8350 703.3129 745.1092 757.7316 788.9581 821.3794 938.9940 951.0830 973.5179 989.1457 1016.7465 1064.8468 1067.2917 1090.7675 1150.0923 1232.5137 1293.0095 1305.9012 1336.0412 1369.1653 1388.5874 1416.3175 1419.8211 1459.5092 1482.7617 1491.8625 1494.0390 1755.1169 1768.4039 3058.5938 3106.8868 3110.0383 3131.6487 3158.7383 3166.1185 3173.7549 3252.2366 Zero-point correction (Hartree): 0.142025 isoprene3NO34OO.mmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90921380 Electronic state : 2-A Cartesian coordinates (Angs): O -3.144623 -1.484209 0.459253 O -2.336267 -0.825179 -0.310554 C -0.971468 -0.918383 0.155040 C -0.227249 0.149636 -0.644484 H -0.974398 -0.749408 1.226493 H -0.608299 -1.920193 -0.069279 H -0.699410 0.173817 -1.626342 C -0.302958 1.533393 -0.048287 O 1.117505 -0.227024 -1.026930 C -1.190407 2.380334 -0.552860 C 0.583083 1.880786 1.111176 H -1.816604 2.113006 -1.394233 H -1.327824 3.365028 -0.126448 H 1.637245 1.806518 0.836971 H 0.423500 1.209986 1.955385 H 0.391296 2.901720 1.432333 N 1.969223 -0.690353 -0.042218 O 3.089905 -0.810148 -0.417375 O 1.503971 -0.931264 1.037746 Rotational constants (GHz): 1.4937700 0.8009400 0.6217400 Vibrational harmonic frequencies (cm-1): 45.1061 47.0314 63.9083 115.8492 137.3753 165.3672 234.4464 270.4401 283.3712 291.0167 353.1797 401.6571 494.7144 512.0093 598.8306 684.7418 752.2348 776.2990 813.3084 826.5434 931.6442 954.6318 977.5105 992.6530 1008.8986 1058.8534 1072.8633 1087.1425 1144.4960 1241.1661 1297.3687 1321.7432 1346.1486 1364.8997 1397.5494 1418.4982 1421.5606 1462.9216 1487.0437 1491.4762 1502.8305 1742.7007 1762.1694 3063.2897 3106.7190 3115.3113 3121.7563 3158.2876 3167.0877 3187.2714 3252.4661 Zero-point correction (Hartree): 0.142446 isoprene3NO34OO.mtmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91360857 Electronic state : 2-A Cartesian coordinates (Angs): O -2.103055 -1.887878 0.534137 O -2.304671 -0.675513 0.107636 C -1.550193 -0.391958 -1.081094 C -0.203659 0.236313 -0.758583 H -1.434134 -1.320540 -1.636017 H -2.143608 0.331913 -1.635792 H 0.241668 0.553682 -1.701952 C -0.313487 1.411172 0.190303 O 0.577554 -0.840684 -0.213473 C -0.545577 2.615720 -0.309021 C -0.183375 1.124142 1.655317 H -0.597909 2.787469 -1.377487 H -0.687033 3.471973 0.335912 H 0.831334 0.801883 1.898909 H -0.856504 0.324947 1.964663 H -0.399946 2.018588 2.234176 N 1.933448 -0.568381 -0.104331 O 2.537558 -1.428030 0.451447 O 2.328832 0.461656 -0.571451 Rotational constants (GHz): 1.4091800 0.9376200 0.7085900 Vibrational harmonic frequencies (cm-1): 46.5724 67.6788 73.5472 79.3508 95.7516 168.9736 195.5515 238.3290 273.3008 309.4269 395.1228 429.3976 501.4386 530.3689 614.1502 684.7828 736.8797 763.4417 820.4634 841.3214 902.9847 944.3186 958.8677 973.4187 1009.7565 1044.9433 1079.4996 1089.2001 1135.6030 1244.9235 1298.3420 1313.1950 1341.1790 1352.6046 1395.4011 1416.2305 1420.5709 1454.0752 1464.9946 1488.5128 1493.4584 1752.2319 1764.8958 3063.1777 3099.9240 3109.3590 3123.1079 3162.1815 3162.4708 3173.4268 3249.0205 Zero-point correction (Hartree): 0.142039 isoprene3NO34OO.mtptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91460376 Electronic state : 2-A Cartesian coordinates (Angs): O -2.927841 -0.574040 0.514338 O -1.930836 -1.367851 0.253571 C -1.281440 -1.018753 -0.977927 C -0.112454 -0.071368 -0.752680 H -0.929327 -1.957675 -1.401488 H -2.017270 -0.542688 -1.621458 H 0.282028 0.193777 -1.734039 C -0.479116 1.177198 0.017333 O 0.860089 -0.879091 -0.061930 C -0.910678 2.235137 -0.651877 C -0.349420 1.127437 1.509612 H -0.956143 2.243237 -1.734198 H -1.236596 3.128509 -0.137453 H 0.700216 1.058340 1.804133 H -0.857713 0.258759 1.926938 H -0.765223 2.028942 1.952544 N 2.131394 -0.328316 -0.001309 O 2.879924 -0.959517 0.673518 O 2.326028 0.679138 -0.618570 Rotational constants (GHz): 1.7388000 0.8081500 0.6879700 Vibrational harmonic frequencies (cm-1): 59.2122 68.9570 75.7147 92.9670 104.3768 168.4671 189.4514 238.2572 268.0967 294.1181 395.2441 439.0385 502.1008 531.9137 610.9515 692.0756 734.4832 763.5042 821.1898 831.9345 926.4606 940.4948 959.7291 984.9574 994.3532 1035.5103 1078.8977 1086.5927 1139.5992 1236.8541 1299.8248 1316.9333 1341.6150 1348.4725 1397.3751 1415.6045 1420.4109 1455.4695 1465.9832 1484.5148 1493.3898 1751.3723 1765.0577 3062.2617 3099.4281 3108.2614 3124.6622 3163.2054 3164.0707 3174.2594 3249.9594 Zero-point correction (Hartree): 0.142084 isoprene3NO34OO.mtttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91437075 Electronic state : 2-A Cartesian coordinates (Angs): O -3.284008 -1.232169 0.266292 O -2.107323 -0.699777 0.387467 C -1.482461 -0.540429 -0.898253 C -0.123017 0.100603 -0.709658 H -1.401125 -1.524349 -1.357497 H -2.112756 0.113318 -1.498544 H 0.285661 0.295332 -1.701117 C -0.173305 1.383698 0.094011 O 0.667094 -0.920621 -0.073205 C -0.439789 2.517528 -0.536315 C 0.051943 1.281472 1.571790 H -0.564139 2.554591 -1.611987 H -0.540115 3.448684 0.003991 H 1.078566 0.978217 1.788206 H -0.605802 0.537662 2.020251 H -0.120279 2.245046 2.044883 N 2.031878 -0.674212 -0.069116 O 2.648300 -1.481047 0.549163 O 2.420513 0.285334 -0.671447 Rotational constants (GHz): 1.5624300 0.7921600 0.6396000 Vibrational harmonic frequencies (cm-1): 50.2408 68.5352 75.1538 87.7800 112.8665 139.2570 194.1782 249.5552 265.5472 308.3227 371.2168 395.8828 491.1794 500.6606 639.9019 682.0710 739.2787 778.8174 820.7028 824.6105 923.6442 954.4947 960.9638 977.8543 1005.1963 1050.5730 1083.1655 1110.2644 1124.7259 1258.6168 1293.0528 1307.5202 1345.4739 1349.4948 1401.8410 1415.5999 1419.3365 1455.1497 1482.4678 1487.3011 1495.1247 1749.7964 1766.2340 3064.3050 3096.3805 3111.7259 3125.6695 3160.3340 3161.6941 3163.6379 3248.2378 Zero-point correction (Hartree): 0.142034 isoprene3NO34OO.plppm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91321916 Electronic state : 2-A Cartesian coordinates (Angs): O 1.912458 -2.627076 -0.386281 O 1.364535 -1.458636 -0.519963 C 0.796253 -1.015201 0.726001 C 0.160319 0.340698 0.523777 H 0.056995 -1.750691 1.035922 H 1.590757 -0.961033 1.469040 H -0.310944 0.624339 1.466908 C 1.062405 1.468952 0.082852 O -0.875351 0.259411 -0.483500 C 2.376629 1.330233 -0.012486 C 0.357166 2.769579 -0.168349 H 2.882870 0.389101 0.145714 H 2.995728 2.179434 -0.268784 H -0.269473 3.041935 0.683942 H -0.296767 2.692818 -1.036674 H 1.074254 3.568010 -0.341555 N -2.093746 -0.243950 -0.054126 O -2.190505 -0.574601 1.095633 O -2.909115 -0.279325 -0.916691 Rotational constants (GHz): 1.2514500 0.9246200 0.6089200 Vibrational harmonic frequencies (cm-1): 39.0794 52.2208 72.0093 79.8957 140.7115 160.1269 182.0712 226.2888 273.7479 360.5678 368.0291 406.5625 458.4177 512.8115 613.8936 690.4275 727.6454 765.2502 818.0890 853.1835 923.8436 960.8653 971.1655 977.0990 1021.4740 1047.2371 1082.7975 1089.2158 1127.8629 1256.7092 1270.9664 1293.4329 1353.9860 1396.0996 1402.8092 1413.3619 1421.0121 1461.8682 1483.5165 1496.6913 1505.9169 1754.2694 1764.0817 3059.1217 3090.8177 3104.2790 3121.0128 3160.5238 3161.0728 3181.1209 3265.4063 Zero-point correction (Hartree): 0.142205 isoprene3NO34OO.pmmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91500760 Electronic state : 2-A Cartesian coordinates (Angs): O -3.155042 -0.347917 0.294659 O -2.411793 -1.059643 -0.500786 C -1.152790 -1.398005 0.097481 C -0.115078 -0.346838 -0.294359 H -1.281903 -1.441540 1.176328 H -0.879896 -2.369956 -0.308457 H -0.033087 -0.312353 -1.380929 C -0.414399 1.030769 0.253208 O 1.089489 -0.905378 0.252298 C -0.075621 1.348290 1.493774 C -1.087838 1.964321 -0.703764 H 0.426476 0.644414 2.145544 H -0.285054 2.331754 1.891287 H -2.016578 1.536223 -1.084469 H -0.435720 2.148580 -1.560592 H -1.315882 2.913681 -0.225514 N 2.251764 -0.263161 -0.164443 O 3.215787 -0.621960 0.430782 O 2.153267 0.534910 -1.049471 Rotational constants (GHz): 1.9666200 0.7217700 0.6297900 Vibrational harmonic frequencies (cm-1): 54.3758 66.6290 71.8379 99.9014 112.2040 162.5199 187.1740 201.6735 296.7349 318.9551 373.7699 390.8012 507.0049 543.8517 568.5992 701.4143 742.3140 751.5615 814.4504 818.4565 935.4381 957.9007 971.7523 1005.1638 1021.5972 1065.1120 1072.0488 1101.4548 1145.2299 1229.6910 1271.2488 1311.1235 1335.0315 1381.4534 1395.7558 1413.5385 1430.3659 1452.1943 1482.8980 1486.5960 1495.6241 1754.4060 1772.5569 3056.6907 3104.0252 3106.9524 3115.1531 3159.5954 3167.1149 3176.7448 3252.7530 Zero-point correction (Hartree): 0.142184 isoprene3NO34OO.pmptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91640463 Electronic state : 2-A Cartesian coordinates (Angs): O -2.858356 -0.955915 -0.873696 O -2.555598 -0.687004 0.361396 C -1.234602 -1.148665 0.683336 C -0.205359 -0.291065 -0.047107 H -1.140792 -1.026703 1.760080 H -1.153848 -2.195023 0.396256 H -0.307900 -0.448108 -1.120186 C -0.321557 1.179774 0.288817 O 1.031194 -0.864695 0.403061 C 0.195287 1.653091 1.413258 C -1.038292 2.011464 -0.728693 H 0.724503 1.014321 2.109465 H 0.117813 2.702537 1.662159 H -2.038878 1.620840 -0.921624 H -0.492089 1.986495 -1.674138 H -1.124141 3.044024 -0.399092 N 2.149418 -0.413219 -0.290875 O 3.171578 -0.780555 0.191665 O 1.960751 0.258988 -1.261734 Rotational constants (GHz): 1.7478600 0.7451500 0.6529700 Vibrational harmonic frequencies (cm-1): 48.5513 59.7673 77.2685 88.5949 114.6475 173.7943 199.4449 205.5749 290.4410 322.1632 367.7446 388.4125 504.7239 545.7059 576.9702 703.0292 742.7602 760.1218 813.4891 818.4469 935.2694 957.5995 971.4359 994.1721 1025.3720 1064.0297 1073.4902 1100.2242 1158.0057 1233.7763 1275.6816 1300.2162 1331.5528 1388.5487 1397.0604 1413.8546 1433.2140 1451.0056 1484.6395 1491.0380 1496.4951 1751.4807 1771.6283 3057.4543 3105.9367 3115.2793 3120.4376 3157.8751 3166.1956 3176.0666 3252.0044 Zero-point correction (Hartree): 0.142278 isoprene3NO34OO.pmttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91452209 Electronic state : 2-A Cartesian coordinates (Angs): O -3.581478 -1.027280 -0.000446 O -2.500329 -0.395005 -0.340175 C -1.331624 -1.053106 0.174523 C -0.141977 -0.206976 -0.259067 H -1.407654 -1.095103 1.259756 H -1.287068 -2.055861 -0.246785 H -0.092484 -0.175858 -1.347610 C -0.180545 1.196960 0.305963 O 0.964187 -0.972351 0.242112 C 0.193056 1.423089 1.556751 C -0.657489 2.253844 -0.640020 H 0.548205 0.625657 2.197695 H 0.168345 2.421015 1.972419 H -1.646312 2.008281 -1.030602 H 0.024109 2.322107 -1.490720 H -0.706151 3.223295 -0.150251 N 2.204907 -0.528362 -0.204685 O 3.112063 -1.065309 0.343394 O 2.215074 0.302710 -1.064886 Rotational constants (GHz): 1.7982600 0.6909200 0.5863400 Vibrational harmonic frequencies (cm-1): 48.6332 60.4613 74.3254 88.6813 105.6191 127.9476 197.2991 220.1334 291.6062 311.4773 336.1707 370.3906 490.3462 509.0476 599.1448 697.6927 744.7104 769.3955 813.0044 820.5727 937.1068 958.5923 974.5674 1018.3731 1043.4183 1058.4303 1076.6304 1103.4966 1156.5851 1230.4419 1275.5748 1291.4719 1331.3704 1392.0034 1400.4076 1410.9258 1430.9848 1451.7634 1483.8102 1497.4050 1502.3605 1751.7246 1772.5399 3057.4260 3095.6196 3107.0813 3115.7897 3159.4279 3162.0149 3165.3797 3251.3057 Zero-point correction (Hartree): 0.142023 isoprene3NO34OO.ppmtt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04957114 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93993992 T1 diagnostic: 0.025029 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90311759 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91554441 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91137916 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92151679 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68969071 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68006353 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91834035 Electronic state : 2-A Cartesian coordinates (Angs): O 2.806036 -1.117067 0.780808 O 2.316987 -1.195733 -0.419223 C 1.628642 0.016420 -0.775430 C 0.344998 0.176037 0.014286 H 2.295216 0.853786 -0.578851 H 1.419004 -0.066349 -1.839869 H 0.544598 -0.037047 1.064247 C -0.202823 1.573200 -0.154972 O -0.527552 -0.830651 -0.518416 C -1.007750 1.874280 -1.163269 C 0.253225 2.547182 0.886501 H -1.326319 1.126918 -1.878559 H -1.387907 2.878967 -1.288330 H 1.341694 2.549014 0.979926 H -0.149298 2.259695 1.860096 H -0.075859 3.556683 0.653166 N -1.682482 -1.031207 0.228068 O -2.453119 -1.765489 -0.300943 O -1.765041 -0.469301 1.281398 Rotational constants (GHz): 1.2651600 0.9101200 0.6581500 Vibrational harmonic frequencies (cm-1): 49.5100 55.3324 74.6634 91.7683 115.8448 157.8400 197.3979 220.2908 280.8278 311.7192 366.4878 440.4535 503.2341 542.7936 588.9127 658.7423 741.3260 754.4581 818.8049 893.1251 924.1804 961.1118 975.1969 984.6807 997.3104 1027.4480 1071.0742 1110.6331 1160.1909 1234.9138 1272.4935 1313.5565 1319.2514 1382.4642 1401.9247 1412.8632 1433.9264 1451.4724 1470.8739 1485.0913 1494.3454 1753.9872 1769.7504 3053.4295 3106.0546 3108.5944 3118.0937 3159.0938 3168.5866 3174.6103 3254.5944 Zero-point correction (Hartree): 0.142193 isoprene3NO34OO.ppptt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91592634 Electronic state : 2-A Cartesian coordinates (Angs): O 3.110088 0.598606 0.218444 O 2.559169 -0.342906 -0.489088 C 1.488005 -0.992665 0.213490 C 0.146337 -0.449386 -0.240238 H 1.554804 -2.049040 -0.041574 H 1.632684 -0.842911 1.281315 H 0.131649 -0.381140 -1.328121 C -0.971896 -1.339068 0.252490 O 0.086172 0.871253 0.312316 C -1.497285 -1.166567 1.456306 C -1.397383 -2.400790 -0.713286 H -1.167770 -0.369241 2.109944 H -2.289494 -1.810449 1.813108 H -0.546997 -2.999881 -1.047455 H -1.832755 -1.938475 -1.601746 H -2.131855 -3.066905 -0.267549 N -0.956011 1.643649 -0.186136 O -1.079000 2.678764 0.383845 O -1.584537 1.199703 -1.103959 Rotational constants (GHz): 1.1977600 0.9753900 0.6429400 Vibrational harmonic frequencies (cm-1): 45.0586 50.5846 66.5262 84.6020 94.7377 147.7687 200.0623 212.7103 273.5402 323.3261 366.1223 450.7116 506.8790 525.9227 570.3947 658.3609 739.7777 754.8333 818.9976 898.8433 914.6535 961.3661 979.8819 983.1199 1009.3634 1027.5010 1072.5502 1112.0533 1152.3661 1242.7172 1264.9845 1314.1353 1330.8005 1378.9142 1398.7240 1412.3340 1432.7458 1450.8324 1465.3072 1485.8432 1494.3882 1753.8009 1768.8154 3051.7495 3102.9971 3104.9356 3109.0880 3157.9250 3168.8810 3171.7196 3254.9281 Zero-point correction (Hartree): 0.141974 isoprene3NO34OO.ppttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91666992 Electronic state : 2-A Cartesian coordinates (Angs): O -3.595001 -0.834348 0.067420 O -2.374105 -0.764317 -0.365317 C -1.643354 0.272385 0.314631 C -0.223025 0.263276 -0.202339 H -2.122999 1.225169 0.095119 H -1.674638 0.076711 1.385410 H -0.228959 0.168303 -1.288465 C 0.496700 1.524556 0.217396 O 0.357899 -0.919012 0.366319 C 1.119175 1.596891 1.384324 C 0.426205 2.642493 -0.775869 H 1.159462 0.752500 2.060256 H 1.624261 2.503792 1.687457 H -0.606723 2.863211 -1.054971 H 0.951992 2.358165 -1.689865 H 0.875608 3.549408 -0.379272 N 1.592880 -1.258280 -0.173179 O 2.122764 -2.148667 0.408537 O 1.965648 -0.644520 -1.130993 Rotational constants (GHz): 1.2969400 0.8279600 0.5948600 Vibrational harmonic frequencies (cm-1): 46.4138 54.2846 68.6622 89.7555 114.2474 131.3144 198.7503 233.4199 265.4142 317.6313 365.5828 379.7633 490.4808 516.5600 594.3424 660.5884 742.1737 766.5465 818.7061 891.4182 914.1964 964.9555 978.2003 984.5567 1020.7044 1045.1496 1076.6954 1123.0164 1143.3198 1245.1573 1275.5578 1290.2428 1327.0841 1380.2506 1409.3196 1413.4087 1431.6339 1451.5228 1478.6306 1487.7257 1494.4092 1755.0785 1769.6479 3052.3233 3097.1251 3105.2420 3109.5019 3158.6079 3159.4953 3168.3702 3254.2669 Zero-point correction (Hartree): 0.141956 isoprene3NO34OO.ptmtt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91393872 Electronic state : 2-A Cartesian coordinates (Angs): O -2.124572 -2.000786 0.390933 O -2.288265 -0.728966 0.173795 C -1.587534 -0.293623 -1.000197 C -0.210811 0.255569 -0.660251 H -1.518753 -1.138199 -1.681894 H -2.192727 0.504084 -1.428088 H 0.231684 0.612573 -1.592400 C -0.252919 1.378202 0.349859 O 0.535266 -0.875187 -0.194807 C -0.144769 1.138330 1.647084 C -0.429205 2.741408 -0.244996 H -0.015846 0.134650 2.030387 H -0.180955 1.947614 2.363577 H -1.318159 2.788592 -0.878847 H 0.428973 2.990384 -0.873181 H -0.526037 3.496676 0.530861 N 1.904816 -0.646205 -0.108325 O 2.483398 -1.511510 0.463924 O 2.332865 0.349918 -0.616486 Rotational constants (GHz): 1.3379900 0.9631400 0.6884300 Vibrational harmonic frequencies (cm-1): 45.7749 46.4214 70.4722 78.8928 99.1796 148.4759 193.7979 230.1194 278.3152 321.6953 373.2888 438.5645 506.8428 531.2875 611.6062 675.6676 736.7132 765.1924 817.7717 870.5860 907.6293 950.3330 966.4021 981.4027 1014.2132 1042.5074 1077.9050 1086.8619 1141.3353 1243.6246 1265.7746 1316.3223 1341.9621 1375.1038 1403.7176 1412.4691 1429.2776 1453.7632 1466.9995 1486.9020 1494.0438 1757.7444 1770.0141 3049.3853 3085.2744 3101.0189 3104.3882 3157.2111 3168.3795 3171.9485 3258.3031 Zero-point correction (Hartree): 0.141982 isoprene3NO34OO.ptpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90355375 Electronic state : 2-A Cartesian coordinates (Angs): O -2.758762 -1.110458 0.227084 O -1.526483 -1.494407 0.072287 C -0.934909 -0.901655 -1.091963 C -0.115674 0.371376 -0.872873 H -0.296850 -1.667770 -1.530155 H -1.760778 -0.673996 -1.761854 H -0.180144 0.893868 -1.829014 C -0.499635 1.360956 0.207022 O 1.323742 0.148175 -0.873594 C -0.874498 1.022560 1.433869 C -0.345267 2.793927 -0.220549 H -0.966385 0.000756 1.762908 H -1.093405 1.798806 2.156158 H -1.029503 3.030138 -1.038548 H 0.668292 2.977789 -0.583240 H -0.546434 3.473709 0.603715 N 1.836589 -0.591671 0.177770 O 3.019494 -0.511955 0.271421 O 1.063132 -1.228179 0.833128 Rotational constants (GHz): 1.4062300 0.9662900 0.7266500 Vibrational harmonic frequencies (cm-1): 41.7765 59.7256 84.0024 105.9611 135.5627 180.8235 218.0672 236.1588 310.7937 313.3059 314.2085 442.2349 524.6034 535.0409 618.3129 666.0326 731.9435 767.3024 818.0900 835.7504 934.3950 952.8355 967.1827 1015.8851 1017.3260 1037.1345 1071.5253 1088.4120 1132.2570 1242.1235 1259.3883 1337.1480 1376.9253 1398.0387 1411.8452 1419.5816 1422.9191 1463.3755 1467.2099 1486.7393 1500.3243 1747.8475 1766.1519 3051.3286 3088.4768 3102.8497 3105.3641 3156.4457 3163.0906 3181.6041 3292.7962 Zero-point correction (Hartree): 0.142609 isoprene3NO34OO.ptttt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91456573 Electronic state : 2-A Cartesian coordinates (Angs): O -3.268350 -1.317226 0.196910 O -2.074703 -0.841681 0.375269 C -1.482416 -0.469548 -0.880125 C -0.117734 0.134720 -0.620366 H -1.408372 -1.364834 -1.495001 H -2.132910 0.261451 -1.358375 H 0.294776 0.424658 -1.588426 C -0.157112 1.336630 0.295004 O 0.665179 -0.941740 -0.086797 C 0.044960 1.220137 1.597695 C -0.439176 2.632292 -0.401811 H 0.245434 0.262269 2.058802 H 0.013621 2.089073 2.240719 H -1.371037 2.585230 -0.970389 H 0.360612 2.860925 -1.109771 H -0.518695 3.448900 0.311240 N 2.034846 -0.696773 -0.085532 O 2.648498 -1.509423 0.526546 O 2.427064 0.258115 -0.690986 Rotational constants (GHz): 1.5013100 0.8019000 0.6277000 Vibrational harmonic frequencies (cm-1): 36.4397 47.8750 70.6454 93.1006 106.3208 130.9462 189.9958 255.8989 260.5689 322.1751 370.7335 376.2587 488.4049 505.3277 642.0053 671.1242 738.0575 781.9377 818.0835 850.7883 923.7228 958.8389 971.3940 982.2287 1013.2095 1041.8446 1080.1789 1117.2827 1128.1956 1256.1238 1271.4656 1293.7310 1350.1220 1379.1825 1405.1565 1411.5143 1427.4779 1452.6926 1481.3966 1489.2054 1494.3105 1759.2542 1771.2558 3050.3705 3089.0592 3098.9427 3102.3283 3156.4198 3158.9671 3172.6192 3259.0411 Zero-point correction (Hartree): 0.141939 isoprene3NO34OO.tcmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91090662 Electronic state : 2-A Cartesian coordinates (Angs): O -2.999096 -0.407181 -0.348813 O -2.271302 -1.460512 -0.131667 C -0.977294 -1.101715 0.394822 C -0.275433 -0.123175 -0.548467 H -1.126625 -0.708927 1.395393 H -0.434407 -2.041936 0.444147 H -0.766641 -0.215274 -1.517278 C -0.243604 1.348185 -0.152563 O 1.049332 -0.597705 -0.887602 C 0.405576 2.189427 -0.945756 C -0.940724 1.785625 1.098785 H 0.905404 1.852511 -1.845092 H 0.464897 3.242990 -0.709808 H -0.470103 1.342739 1.978344 H -1.989098 1.484995 1.089306 H -0.891415 2.867654 1.193372 N 1.949220 -0.555018 0.160826 O 3.074106 -0.741213 -0.170911 O 1.503499 -0.359604 1.259607 Rotational constants (GHz): 1.6427600 0.8350900 0.6838100 Vibrational harmonic frequencies (cm-1): 38.8570 67.6923 87.7834 111.4534 126.5109 177.1524 256.6075 273.3348 302.9651 364.5867 372.5343 429.3267 485.5785 540.3797 560.6983 671.1594 719.5324 759.5968 817.6603 896.5850 932.5544 969.5900 975.6141 976.8543 988.8384 1029.0259 1073.0809 1099.8384 1127.0141 1251.6312 1278.4245 1302.8410 1345.8366 1348.2289 1401.0147 1414.4397 1426.0445 1455.3532 1483.1604 1489.5158 1510.0219 1739.8583 1762.7608 3062.7420 3112.6287 3123.3516 3130.9385 3158.2598 3167.8188 3192.4444 3253.9206 Zero-point correction (Hartree): 0.142713 isoprene3NO34OO.tcmtm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91661360 Electronic state : 2-A Cartesian coordinates (Angs): O 2.808448 -0.995169 0.826133 O 2.424507 -0.832852 -0.403463 C 1.671439 0.382976 -0.555606 C 0.329617 0.279526 0.141658 H 2.248105 1.200072 -0.124967 H 1.558953 0.511093 -1.630122 H 0.479969 -0.120150 1.141540 C -0.394091 1.600798 0.184025 O -0.400502 -0.682432 -0.654597 C -0.786024 2.094308 1.349528 C -0.623692 2.285889 -1.132116 H -0.618353 1.556142 2.273185 H -1.295626 3.047022 1.411973 H -1.100919 1.610081 -1.843284 H 0.318506 2.612474 -1.578272 H -1.256538 3.160791 -1.005387 N -1.471839 -1.287765 -0.010314 O -1.610100 -1.078877 1.159385 O -2.124194 -1.963691 -0.739632 Rotational constants (GHz): 1.1790100 0.9377300 0.6765400 Vibrational harmonic frequencies (cm-1): 46.6017 52.0100 73.1021 78.3824 120.3912 163.0297 200.6500 222.3756 268.1417 288.9993 371.3877 457.5818 506.8817 538.0378 589.6270 642.1212 747.0660 758.5877 818.6729 863.5729 913.0607 961.7549 985.2508 987.4237 1004.5764 1047.2486 1069.1799 1090.0203 1161.7674 1241.4436 1300.9247 1311.1002 1321.5140 1353.3832 1405.6750 1414.4943 1421.5273 1463.4840 1477.0761 1488.8014 1500.1044 1753.4426 1767.5832 3055.8289 3102.3181 3111.9990 3146.6435 3157.4271 3167.0012 3171.3632 3253.6774 Zero-point correction (Hartree): 0.142190 isoprene3NO34OO.tmpmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91207981 Electronic state : 2-A Cartesian coordinates (Angs): O -2.953826 -1.135716 -0.713187 O -2.495877 -0.607178 0.380978 C -1.089301 -0.876539 0.554394 C -0.305935 -0.099403 -0.498414 H -0.872611 -0.577577 1.573300 H -0.930135 -1.945138 0.422021 H -0.839189 -0.249382 -1.438148 C -0.121495 1.389801 -0.251239 O 0.941485 -0.757981 -0.811175 C 0.561729 2.095304 -1.141582 C -0.722823 1.991660 0.982966 H 0.988572 1.634390 -2.023527 H 0.725865 3.155547 -1.005920 H -0.239996 1.595803 1.877882 H -1.789362 1.772383 1.055942 H -0.595010 3.071265 0.974049 N 1.906950 -0.683046 0.177202 O 2.979111 -1.043416 -0.184360 O 1.562876 -0.290823 1.258647 Rotational constants (GHz): 1.5648300 0.8206400 0.6792700 Vibrational harmonic frequencies (cm-1): 41.4748 60.0618 80.3710 118.1950 124.3417 170.0222 237.7303 250.7370 302.6112 355.8130 375.6341 425.4349 485.5252 531.4011 561.6094 678.4354 719.4385 754.8524 814.7537 860.7534 934.0177 951.6613 973.7290 981.8498 1024.9035 1034.8988 1068.1374 1092.8476 1150.1348 1230.3820 1294.7203 1305.5080 1346.7408 1359.3920 1398.7888 1415.4628 1420.9557 1454.2354 1486.7207 1493.9613 1510.3092 1743.9703 1764.4960 3062.8869 3103.8715 3116.2018 3121.0617 3158.6088 3165.4940 3204.7745 3251.7476 Zero-point correction (Hartree): 0.142549 isoprene3NO34OO.tmtmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91195702 Electronic state : 2-A Cartesian coordinates (Angs): O -3.226869 -1.256288 0.325749 O -2.307529 -0.832918 -0.484413 C -0.990199 -0.917899 0.105233 C -0.130586 0.090902 -0.657999 H -1.084939 -0.711386 1.165263 H -0.620839 -1.930932 -0.049005 H -0.551540 0.140568 -1.666565 C -0.122596 1.486664 -0.080992 O 1.182440 -0.410053 -0.946861 C 0.988098 2.200306 0.020140 C -1.476518 2.014438 0.296785 H 1.954422 1.822255 -0.285087 H 0.956600 3.207673 0.411622 H -1.922272 1.437423 1.108918 H -2.167328 1.955105 -0.546529 H -1.402095 3.051133 0.614546 N 1.967742 -0.708647 0.160080 O 3.108570 -0.890712 -0.117199 O 1.425215 -0.767250 1.226133 Rotational constants (GHz): 1.6750300 0.7902000 0.6111800 Vibrational harmonic frequencies (cm-1): 18.2364 58.1452 74.1398 126.6654 140.6882 157.4369 209.5098 265.9179 311.8140 339.7203 363.2608 390.0403 458.7741 520.0987 593.7619 682.2701 736.0576 765.4537 817.4137 861.5839 924.1131 954.0340 972.0305 995.1797 1017.4918 1038.6356 1075.0008 1094.8247 1152.3794 1235.7139 1277.1823 1301.9199 1336.2342 1367.6620 1397.5631 1418.5083 1425.8820 1457.2312 1482.4557 1496.4528 1502.4745 1753.9255 1768.7220 3059.6281 3071.0849 3107.1951 3113.3300 3160.1812 3176.2927 3194.1203 3258.8892 Zero-point correction (Hartree): 0.142334 isoprene3NO34OO.tmtpm ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91307401 Electronic state : 2-A Cartesian coordinates (Angs): O 2.555419 -2.253333 -0.240962 O 1.922361 -1.263010 0.310069 C 0.646781 -1.048990 -0.315496 C 0.046650 0.192566 0.329630 H 0.805018 -0.901168 -1.382773 H 0.028805 -1.927972 -0.144948 H -0.176367 0.009678 1.377593 C 0.905443 1.421728 0.183696 O -1.184591 0.492414 -0.372121 C 1.237549 2.108887 1.266668 C 1.353271 1.783872 -1.201076 H 0.906650 1.809083 2.252256 H 1.859798 2.991452 1.199570 H 0.508196 1.813875 -1.890119 H 2.066446 1.050210 -1.582935 H 1.838922 2.756458 -1.203476 N -2.289632 -0.256788 0.006648 O -2.140379 -1.076945 0.868247 O -3.271337 0.031816 -0.596762 Rotational constants (GHz): 1.3760000 0.7746800 0.5877200 Vibrational harmonic frequencies (cm-1): 36.8699 53.8334 69.0484 78.3062 90.6556 138.5937 188.4109 223.5611 268.9454 306.9078 374.0812 399.7472 482.5532 508.0219 594.4508 656.6687 729.5476 777.2187 816.9851 824.5054 943.1927 957.8925 982.0536 1007.6498 1038.9382 1060.3047 1082.8376 1089.0225 1139.1119 1230.8307 1290.3532 1316.9367 1328.6687 1365.5244 1397.5536 1415.4006 1418.8720 1463.0424 1487.1214 1497.2903 1513.0972 1754.0525 1766.1815 3058.4579 3101.0643 3116.5646 3142.4943 3159.0751 3164.8532 3169.2077 3254.3153 Zero-point correction (Hartree): 0.142000 isoprene3NO34OO.tpmmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91170126 Electronic state : 2-A Cartesian coordinates (Angs): O 3.139964 -0.157895 0.639278 O 2.413221 -0.613603 -0.334872 C 1.358155 0.306104 -0.674792 C 0.340039 0.367689 0.448807 H 1.808206 1.286133 -0.820530 H 0.944674 -0.067342 -1.606093 H 0.902475 0.523486 1.370055 C -0.720440 1.449425 0.317242 O -0.228968 -0.934548 0.723349 C -1.616173 1.569838 1.286533 C -0.706978 2.328972 -0.897048 H -1.601282 0.923427 2.155101 H -2.402719 2.309910 1.230133 H -0.745117 1.732198 -1.809356 H 0.195348 2.942151 -0.937431 H -1.564149 2.997846 -0.886545 N -1.154260 -1.398178 -0.194437 O -1.703430 -2.390610 0.157881 O -1.293942 -0.777436 -1.212978 Rotational constants (GHz): 1.2802700 0.9647000 0.6954200 Vibrational harmonic frequencies (cm-1): 44.4641 54.1581 74.2172 113.3330 138.9493 187.6376 214.0233 236.7428 275.6578 343.5427 374.0542 444.3708 491.7402 524.4687 589.0534 626.8266 717.8599 779.7594 817.8642 852.4227 929.6850 953.0280 974.6765 979.3098 1012.4456 1032.8360 1079.9311 1092.3661 1153.8235 1239.6749 1301.2680 1308.2520 1318.0249 1364.9809 1404.9163 1413.4453 1423.6459 1452.4716 1483.2651 1491.5999 1501.9209 1745.0871 1762.1559 3060.3584 3107.9101 3115.8692 3119.8310 3156.2629 3165.5689 3192.6434 3252.2593 Zero-point correction (Hartree): 0.142364 isoprene3NO34OO.tppmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91102996 Electronic state : 2-A Cartesian coordinates (Angs): O 2.594120 -0.825728 0.071371 O 1.762833 -1.730500 -0.357494 C 0.452915 -1.536922 0.195511 C -0.323924 -0.550649 -0.663286 H -0.029905 -2.511250 0.144726 H 0.563430 -1.217000 1.226422 H -0.306722 -0.928045 -1.686338 C -1.768735 -0.330364 -0.238389 O 0.400219 0.682771 -0.858825 C -2.532589 0.438000 -1.001578 C -2.265009 -0.988018 1.014868 H -2.148750 0.900315 -1.902438 H -3.560623 0.643812 -0.736010 H -1.673065 -0.678066 1.876325 H -2.209679 -2.076377 0.947089 H -3.303038 -0.718392 1.194080 N 0.537106 1.495158 0.253134 O 1.122976 2.501479 0.023611 O 0.061434 1.112805 1.286516 Rotational constants (GHz): 1.3798900 1.0396800 0.7436500 Vibrational harmonic frequencies (cm-1): 48.3837 59.4394 83.1973 109.1479 143.9926 187.7252 215.6093 229.6925 307.5862 339.2318 360.6589 450.7086 495.0745 523.9485 573.7159 631.5257 718.7170 782.6713 815.3488 851.2693 927.5167 953.6551 977.8462 988.9621 1011.7457 1041.4329 1077.4969 1096.5814 1145.7398 1243.6549 1292.5426 1310.5630 1328.1131 1369.9256 1402.5560 1416.3411 1422.9127 1452.4885 1480.8005 1490.5939 1502.3041 1746.3446 1766.6360 3062.1271 3103.1278 3117.0973 3122.0623 3158.1474 3165.9889 3193.6993 3252.2571 Zero-point correction (Hartree): 0.142497 isoprene3NO34OO.tptmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91002789 Electronic state : 2-A Cartesian coordinates (Angs): O -3.504628 0.006098 0.172427 O -2.402649 -0.034717 -0.510186 C -1.329845 0.618011 0.196236 C -0.088485 0.454846 -0.654086 H -1.588454 1.671992 0.288020 H -1.246127 0.168840 1.181485 H -0.368420 0.689648 -1.682145 C 1.099674 1.316626 -0.254000 O 0.266753 -0.939493 -0.817811 C 2.193377 1.256236 -1.000047 C 0.982682 2.190853 0.958438 H 2.248587 0.618721 -1.873626 H 3.073974 1.830458 -0.746546 H 0.685907 1.607876 1.830997 H 0.238936 2.977001 0.814751 H 1.935904 2.669159 1.170086 N 0.849636 -1.550619 0.278586 O 1.254923 -2.641533 0.042122 O 0.876578 -0.940205 1.311902 Rotational constants (GHz): 1.2982200 0.9129700 0.6574300 Vibrational harmonic frequencies (cm-1): 45.9917 54.1788 75.5956 88.3278 140.7871 150.3682 208.0697 230.7670 290.1748 342.5158 369.6006 395.2325 455.9502 533.3964 582.9963 630.2994 716.8430 775.6855 817.0807 857.9672 928.5200 956.1270 977.2900 999.6813 1021.8382 1041.2510 1079.4580 1086.4561 1151.7148 1252.9352 1291.8455 1300.3817 1315.2717 1365.8635 1406.2395 1419.4261 1425.6001 1454.3766 1488.2968 1491.8523 1503.9368 1744.2507 1763.3510 3061.4644 3098.8070 3108.0429 3120.8002 3158.8492 3166.5488 3179.3195 3253.3986 Zero-point correction (Hartree): 0.142101 isoprene3NO34OO.ttmpp ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91416015 Electronic state : 2-A Cartesian coordinates (Angs): O 0.131895 2.230377 -1.053637 O -0.864947 1.899173 -0.285398 C -0.420866 1.149997 0.853450 C -0.325724 -0.334791 0.521613 H 0.536618 1.549879 1.174723 H -1.172381 1.307898 1.624374 H -0.117090 -0.864664 1.453680 C -1.591741 -0.883005 -0.091876 O 0.740372 -0.581285 -0.403892 C -1.607873 -1.532434 -1.245415 C -2.828726 -0.632147 0.722362 H -0.715794 -1.687480 -1.832666 H -2.539509 -1.923028 -1.632125 H -3.121913 0.418567 0.674759 H -2.672877 -0.883285 1.773997 H -3.655897 -1.228539 0.346149 N 2.017345 -0.518986 0.125228 O 2.126700 -0.318602 1.304307 O 2.864356 -0.687433 -0.688917 Rotational constants (GHz): 1.4946900 0.8562600 0.7117500 Vibrational harmonic frequencies (cm-1): 33.7983 51.9888 69.4632 88.9708 135.7311 178.2663 200.9040 237.4912 298.9595 345.8612 391.9970 437.8888 487.3031 534.3179 610.9487 680.6197 746.0242 765.0662 818.4736 874.1731 902.2112 965.3207 973.6902 980.8521 1022.2761 1026.7866 1064.1069 1104.1144 1135.0333 1241.9320 1268.2150 1305.4261 1338.8979 1364.0415 1396.3348 1413.4156 1425.4912 1455.2392 1480.1673 1490.2564 1504.2726 1752.3605 1766.7414 3052.7419 3082.4498 3106.5873 3118.3871 3157.1466 3181.1349 3182.1790 3275.2998 Zero-point correction (Hartree): 0.142434 isoprene3NO34OO.tttmt ~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.90540327 Electronic state : 2-A Cartesian coordinates (Angs): O 3.029434 -1.065288 -0.213176 O 1.801050 -0.650904 -0.278682 C 1.379128 -0.147647 1.001910 C -0.028765 0.410978 0.991407 H 1.445332 -0.970230 1.712685 H 2.076712 0.638301 1.292093 H -0.175414 0.754444 2.017639 C -0.332103 1.587208 0.073978 O -1.027767 -0.635770 0.957480 C -1.481739 2.223695 0.250389 C 0.675712 1.990431 -0.959352 H -2.191425 1.914413 1.007998 H -1.756823 3.061951 -0.374936 H 0.810061 1.199241 -1.695280 H 1.652425 2.183972 -0.511123 H 0.350261 2.897197 -1.463686 N -1.375256 -1.136667 -0.292310 O -2.274435 -1.913511 -0.237390 O -0.760499 -0.748353 -1.239382 Rotational constants (GHz): 1.3318800 1.0064600 0.7287200 Vibrational harmonic frequencies (cm-1): 38.8697 55.7163 77.9589 97.7556 140.7640 171.6256 192.6793 236.9050 276.4029 339.8106 365.4174 395.7145 451.2708 520.0791 623.7899 687.1504 718.4185 765.9733 809.8642 831.2352 918.7458 952.4593 966.3506 974.5741 1013.0217 1041.6635 1079.1912 1091.2339 1147.7235 1269.0119 1284.5004 1312.9658 1348.4217 1377.1276 1409.8949 1414.1850 1421.5273 1453.4518 1478.5753 1492.1994 1498.4226 1741.9705 1772.1525 3065.0908 3082.8287 3093.1045 3129.3216 3145.4217 3162.0690 3163.3587 3250.7133 Zero-point correction (Hartree): 0.142041 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene3NO34OO.ringclose5.dutc 1.229e+42 0.00 0.00 2.458e+42 76.5 TS.isoprene3NO34OO.ringclose5.ddtc 1.580e+42 1.32 1.32 3.414e+41 10.6 TS.isoprene3NO34OO.ringclose5.dumc 1.200e+42 1.20 1.20 3.158e+41 9.83 TS.isoprene3NO34OO.ringclose5.ddpc 1.919e+42 2.21 2.21 9.194e+40 2.86 TS.isoprene3NO34OO.ringclose5.udtc 1.431e+42 4.05 4.05 3.086e+39 0.096 TS.isoprene3NO34OO.ringclose5.uutc 1.137e+42 4.21 4.21 1.866e+39 0.058 TS.isoprene3NO34OO.ringclose5.udpc 1.203e+42 4.74 4.74 7.969e+38 0.0248 TS.isoprene3NO34OO.ringclose5.uumc 1.541e+42 5.07 5.07 5.920e+38 0.0184 TS.isoprene3NO34OO.ringclose5.dupc 1.211e+42 7.83 7.83 4.398e+36 0.000137 TS.isoprene3NO34OO.ringclose5.ddcc 1.940e+42 8.45 8.45 2.483e+36 7.73e-05 TS.isoprene3NO34OO.ringclose5.ddmc 1.933e+42 8.45 8.45 2.457e+36 7.65e-05 TS.isoprene3NO34OO.ringclose5.uupc 8.023e+41 10.29 10.29 4.526e+34 1.41e-06 TS.isoprene3NO34OO.ringclose5.udmc 7.971e+41 10.94 10.94 1.515e+34 4.72e-07 TS.isoprene3NO34OO.ringclose5.udml 5.679e+41 12.60 12.60 6.476e+32 2.01e-08 Total 3.214e+42 100 TS.isoprene3NO34OO.ringclose5.ddcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87886119 Electronic state : 2-A Cartesian coordinates (Angs): O -2.200459 -0.323313 0.713122 O -1.999156 -1.470677 -0.014490 C -0.595902 -1.597024 -0.073392 C -0.205671 -0.276983 -0.762765 C -0.960011 0.871864 -0.104089 C -1.831467 1.579877 -0.902420 C -0.386855 1.518914 1.124034 H -0.187641 -1.697427 0.925926 H -0.363004 -2.465395 -0.686566 H -0.554044 -0.356918 -1.790795 O 1.187128 -0.004921 -1.006433 H 0.556313 2.014776 0.885158 H -0.204271 0.786783 1.905336 H -1.076982 2.272867 1.496687 N 2.109020 -0.085413 0.026647 O 1.753943 -0.535504 1.077539 O 3.183058 0.307491 -0.296008 H -2.304907 2.479318 -0.536533 H -2.145269 1.199394 -1.863789 Rotational constants (GHz): 1.9542600 0.8442400 0.7490400 Vibrational harmonic frequencies (cm-1): i711.7367 43.8950 53.7322 110.8519 210.1545 210.8624 261.7865 271.9992 294.3648 310.3688 397.0682 417.4781 477.5694 539.9663 569.1800 596.4638 687.4036 765.6933 802.8388 817.1594 852.4371 925.4482 932.6046 981.1986 1007.2526 1033.4397 1072.5869 1076.0601 1080.7784 1146.1872 1268.0783 1312.0496 1330.6332 1354.5828 1380.7055 1400.0414 1415.7863 1447.2680 1488.6367 1498.1570 1506.8626 1541.4598 1766.2447 3068.5439 3117.3212 3123.0494 3139.3826 3171.8443 3176.9431 3195.5943 3272.1808 Zero-point correction (Hartree): 0.141069 TS.isoprene3NO34OO.ringclose5.ddmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87886102 Electronic state : 2-A Cartesian coordinates (Angs): O 2.199829 -0.322866 -0.714135 O 1.999449 -1.470280 0.013620 C 0.596298 -1.597266 0.073354 C 0.205736 -0.277376 0.762896 C 0.959746 0.871906 0.104526 C 1.831840 1.579217 0.902790 C 0.386035 1.519922 -1.122835 H 0.187450 -1.697931 -0.925691 H 0.364256 -2.465696 0.686766 H 0.554026 -0.357393 1.790952 O -1.187152 -0.005805 1.006570 H -0.557932 2.014089 -0.883646 H 0.204762 0.788588 -1.905194 H 1.075192 2.275392 -1.494201 N -2.108848 -0.085567 -0.026752 O -1.753497 -0.534573 -1.078013 O -3.183013 0.306848 0.296080 H 2.304914 2.479025 0.537337 H 2.146417 1.197888 1.863569 Rotational constants (GHz): 1.9542400 0.8443000 0.7491100 Vibrational harmonic frequencies (cm-1): i711.5499 43.8449 53.7088 111.1361 210.0683 211.5274 262.0292 272.3371 294.5757 310.4531 397.0938 417.5218 477.6460 540.0480 569.3011 596.4621 687.3777 765.6702 802.8274 817.1529 852.5565 925.4318 932.6251 981.2077 1007.3619 1033.4446 1072.6400 1076.0733 1080.7833 1146.1444 1268.0634 1312.0580 1330.6125 1354.5826 1380.6654 1400.0604 1415.8002 1447.2721 1488.7645 1498.2990 1506.8810 1541.4638 1766.2567 3068.6802 3117.3441 3123.0115 3139.4546 3171.8442 3176.9453 3195.6276 3272.1917 Zero-point correction (Hartree): 0.141075 TS.isoprene3NO34OO.ringclose5.ddpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88859290 Electronic state : 2-A Cartesian coordinates (Angs): O -2.306604 0.601497 -0.602845 O -1.638480 1.732836 -0.227400 C -0.282763 1.433281 -0.432297 C -0.030439 0.149710 0.380760 C -1.260233 -0.738814 0.284598 C -2.029018 -0.881802 1.415054 C -1.297576 -1.772328 -0.804525 H -0.084716 1.232048 -1.488689 H 0.299561 2.279721 -0.080912 H 0.190399 0.389093 1.417643 O 1.058653 -0.616980 -0.161855 H -0.635667 -2.602443 -0.559783 H -0.975791 -1.347295 -1.752737 H -2.312283 -2.149213 -0.914019 N 2.315364 -0.080161 0.059199 O 2.378528 0.960269 0.652460 O 3.191132 -0.749278 -0.384637 H -2.854610 -1.578372 1.430102 H -1.900101 -0.229445 2.266667 Rotational constants (GHz): 1.9958600 0.7755900 0.6586200 Vibrational harmonic frequencies (cm-1): i702.7682 51.6039 75.2208 101.2426 163.3237 202.4376 219.5885 260.6833 308.9408 323.0602 403.4410 417.5984 456.3883 542.3912 576.8303 601.1170 697.6944 751.8730 819.8415 834.0349 852.2057 938.7303 956.8319 983.5562 1008.2121 1038.8409 1064.4337 1080.7850 1108.7230 1117.3595 1266.7661 1303.6076 1323.3825 1339.7279 1368.8932 1400.9435 1414.6106 1444.8412 1485.3181 1493.3718 1501.4066 1549.4165 1765.1148 3063.6634 3077.8691 3140.3130 3149.0223 3164.8047 3172.5633 3176.0705 3272.8619 Zero-point correction (Hartree): 0.140863 TS.isoprene3NO34OO.ringclose5.ddtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88992382 Electronic state : 2-A Cartesian coordinates (Angs): O -2.433303 0.083308 0.479778 O -2.418133 -1.050677 -0.288606 C -1.154387 -1.610260 -0.058325 C -0.152934 -0.503763 -0.436033 C -0.715219 0.834690 0.010819 C -1.150014 1.706668 -0.956646 C -0.320118 1.322691 1.373424 H -1.030176 -1.867609 0.995472 H -1.056518 -2.493466 -0.685019 H 0.037404 -0.502750 -1.506299 O 1.046569 -0.868304 0.258206 H 0.705979 1.695054 1.359905 H -0.388515 0.523586 2.108429 H -0.973952 2.137445 1.676812 N 2.177867 -0.150550 -0.108798 O 2.057376 0.664354 -0.977665 O 3.142429 -0.457457 0.514386 H -1.469847 2.704457 -0.694354 H -1.272917 1.387194 -1.981583 Rotational constants (GHz): 2.0617500 0.8102100 0.7108600 Vibrational harmonic frequencies (cm-1): i675.6247 62.6821 69.5754 94.0899 185.2148 208.8921 216.9325 260.9576 290.1829 339.0312 387.6978 409.9270 469.2542 540.9337 570.1599 611.6198 724.5324 746.7951 793.7366 821.0587 850.4983 938.6563 944.0750 981.3376 1005.3772 1038.2318 1061.9599 1065.1319 1109.8658 1145.9984 1270.4344 1302.6972 1322.4953 1341.4769 1366.1107 1398.3465 1415.3615 1446.9811 1486.9592 1489.2962 1498.9498 1551.3902 1767.2464 3068.4924 3075.9846 3134.7509 3137.9484 3161.1740 3165.1195 3172.8927 3273.3327 Zero-point correction (Hartree): 0.140772 TS.isoprene3NO34OO.ringclose5.dumc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89024045 Electronic state : 2-A Cartesian coordinates (Angs): O 2.118593 0.847664 -0.670055 O 1.000859 1.603505 -0.885326 C 0.270389 1.491323 0.310607 C 0.054983 -0.012233 0.506494 C 1.340275 -0.718964 0.128577 C 1.391096 -1.563654 -0.955519 C 2.319732 -0.870254 1.258719 H 0.844479 1.894032 1.147791 H -0.662647 2.036507 0.192029 H -0.214383 -0.244498 1.534816 O -0.982220 -0.487162 -0.369519 H 2.014052 -1.686992 1.913986 H 2.379755 0.044101 1.847130 H 3.310531 -1.089013 0.866428 N -2.269244 -0.194257 0.042162 O -2.404806 0.393055 1.080475 O -3.098942 -0.583114 -0.714217 H 2.273377 -2.164757 -1.120306 H 0.612827 -1.578471 -1.701139 Rotational constants (GHz): 1.9929900 0.7683200 0.7075500 Vibrational harmonic frequencies (cm-1): i688.3308 63.8717 93.6437 108.7803 171.9421 187.9588 223.2361 259.0652 297.3636 327.2515 393.2654 433.1643 485.4806 550.0075 575.8401 622.3948 745.5112 758.4290 819.4997 852.4617 888.8303 919.2331 955.7343 976.5129 983.4955 1014.8194 1032.5220 1053.6590 1105.1917 1129.9286 1248.6027 1276.0339 1313.6520 1359.0559 1382.4447 1402.8985 1421.1503 1432.4713 1484.8612 1490.2816 1494.2522 1540.4062 1761.5319 3067.8399 3074.8327 3130.8766 3136.8370 3159.0909 3165.8104 3185.3002 3292.1537 Zero-point correction (Hartree): 0.140903 TS.isoprene3NO34OO.ringclose5.dupc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87957624 Electronic state : 2-A Cartesian coordinates (Angs): O -1.895688 0.912399 0.645943 O -0.854060 1.754627 0.410851 C -0.404891 1.411466 -0.876840 C -0.210537 -0.116582 -0.911592 C -1.145105 -0.764780 0.100838 C -0.686558 -1.243006 1.303679 C -2.402177 -1.336355 -0.496989 H -1.174530 1.671049 -1.606296 H 0.509144 1.963458 -1.079737 H -0.492308 -0.472862 -1.901343 O 1.150822 -0.599238 -0.890896 H -2.178290 -2.267433 -1.019739 H -2.842792 -0.636357 -1.205847 H -3.133064 -1.540301 0.282483 N 2.034505 -0.122109 0.061671 O 1.654407 0.736061 0.803966 O 3.099296 -0.648669 -0.001198 H -1.336670 -1.853370 1.913644 H 0.264371 -0.955308 1.721231 Rotational constants (GHz): 1.9052500 0.9078000 0.7903200 Vibrational harmonic frequencies (cm-1): i724.3495 54.1051 74.0806 117.4648 191.2645 219.5413 226.9268 280.0532 286.7400 320.9643 385.8464 419.0934 488.3482 534.1644 568.0269 642.0281 693.1741 771.9326 816.2439 837.3905 850.3891 915.4427 942.0378 980.9027 984.3420 1021.5098 1037.5014 1065.5386 1087.2322 1126.4912 1246.9197 1285.0201 1326.2260 1372.4025 1395.5088 1406.0614 1422.5616 1440.2459 1486.2399 1490.9180 1496.4194 1546.7894 1763.8159 3065.2554 3071.9502 3117.7109 3133.5353 3157.9716 3163.7140 3185.8405 3290.0113 Zero-point correction (Hartree): 0.140800 TS.isoprene3NO34OO.ringclose5.dutc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02700187 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.91271236 T1 diagnostic: 0.028877 E(MP2/Aug-CC-pVTZ) (Hartree): -624.87189557 E(MP3/Aug-CC-pVTZ) (Hartree): -624.88173482 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.89422569 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89885256 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66470933 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63931514 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89217255 Electronic state : 2-A Cartesian coordinates (Angs): O 2.341677 -0.193187 0.569499 O 1.853043 -1.460638 0.420339 C 1.164596 -1.420849 -0.803797 C 0.140682 -0.289609 -0.676746 C 0.764226 0.831986 0.132824 C 0.338960 1.070301 1.417226 C 1.412376 1.911746 -0.681271 H 1.856627 -1.189069 -1.615447 H 0.690048 -2.386928 -0.960504 H -0.160184 0.072567 -1.657856 O -0.994658 -0.879570 -0.028891 H 0.642749 2.538740 -1.134409 H 2.023454 1.482735 -1.474632 H 2.048634 2.532288 -0.054196 N -2.138534 -0.091212 -0.044377 O -2.115946 0.908935 -0.703050 O -3.019760 -0.541839 0.613920 H 0.673156 1.953528 1.940910 H -0.244640 0.343570 1.962819 Rotational constants (GHz): 1.9092500 0.8648300 0.7385000 Vibrational harmonic frequencies (cm-1): i674.3263 66.8826 74.1240 100.6392 192.4514 197.3781 222.3258 260.0194 312.1676 344.4657 377.4193 424.0704 492.7985 556.9730 579.3748 643.1701 697.6893 768.1791 817.6377 855.7545 873.8547 939.6334 953.2092 977.0921 984.5343 1016.0456 1021.3195 1051.5015 1086.6924 1153.8993 1250.2689 1281.6870 1319.2033 1357.7274 1393.3225 1401.1154 1420.1966 1435.7173 1483.7211 1487.0470 1493.8589 1546.6244 1766.2709 3065.0973 3075.8380 3129.1813 3133.4548 3158.1135 3160.2712 3178.3353 3278.9239 Zero-point correction (Hartree): 0.140921 TS.isoprene3NO34OO.ringclose5.udmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87482977 Electronic state : 2-A Cartesian coordinates (Angs): O -1.433803 -0.574752 1.216597 O -1.634452 -1.550122 0.286108 C -0.466740 -1.571302 -0.500884 C -0.185359 -0.100893 -0.906054 C -1.031369 0.846246 -0.073961 C -0.487475 1.866149 0.665502 C -2.428603 1.013736 -0.618305 H 0.370843 -1.972803 0.065312 H -0.680115 -2.203285 -1.359865 H -0.472328 0.045387 -1.947361 O 1.218371 0.199990 -1.018592 H -2.892686 0.047905 -0.808943 H -2.391982 1.569246 -1.557391 H -3.044555 1.562966 0.089406 N 2.042138 0.016959 0.086514 O 1.535077 -0.284632 1.126358 O 3.188638 0.204555 -0.170021 H -1.135379 2.630096 1.070301 H 0.557857 1.917842 0.921561 Rotational constants (GHz): 1.9535100 0.8883400 0.7939700 Vibrational harmonic frequencies (cm-1): i753.6026 58.3432 80.7012 150.5256 199.3164 211.8580 235.1899 289.9310 328.0827 342.4511 388.7941 404.0378 491.7590 511.6403 558.9548 614.8843 686.6707 775.7556 805.4352 819.7359 858.5035 919.0560 937.9614 978.2443 1016.5007 1022.3165 1046.0285 1072.8926 1105.4429 1107.7023 1250.0303 1284.2730 1304.7973 1360.2893 1389.7060 1405.1710 1425.3308 1432.9243 1483.5819 1499.6242 1504.3994 1545.1381 1765.6825 3064.3162 3105.3046 3108.2154 3134.4004 3165.3449 3166.7579 3189.5943 3292.6567 Zero-point correction (Hartree): 0.141010 TS.isoprene3NO34OO.ringclose5.udml ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87186550 Electronic state : 2-A Cartesian coordinates (Angs): O 0.467158 -0.368890 -1.308818 O 0.834363 -1.579276 -0.791980 C 0.488285 -1.579473 0.593664 C 0.358945 -0.121513 1.033466 C 1.207333 0.728455 0.108515 C 0.826289 2.009149 -0.221489 C 2.666613 0.362937 0.087707 H -0.430920 -2.128601 0.774964 H 1.317399 -2.062331 1.111491 H 0.700128 -0.020205 2.064365 O -0.989286 0.372530 1.136397 H 2.817789 -0.636392 -0.316476 H 3.068025 0.382996 1.103726 H 3.226427 1.073975 -0.514285 N -1.840056 0.155884 0.024178 O -2.225562 1.157970 -0.485578 O -2.143039 -0.972514 -0.202708 H 1.524415 2.656717 -0.730838 H -0.176734 2.366759 -0.051875 Rotational constants (GHz): 1.8082900 1.0842900 0.8880700 Vibrational harmonic frequencies (cm-1): i781.3211 66.9935 107.5695 125.0444 178.3534 209.2460 261.9616 293.2375 321.5239 342.7488 370.7428 437.3138 508.6132 539.3077 575.0949 634.9364 664.8758 750.6865 823.7262 836.0707 869.7736 899.7808 926.9356 955.9324 980.9856 1013.4059 1025.4459 1054.6410 1095.2133 1103.6757 1222.5486 1253.8534 1312.8286 1362.3319 1383.0047 1396.5583 1422.1255 1430.5583 1483.5527 1493.8185 1508.6073 1534.8212 1776.4817 3061.3633 3093.6782 3108.9897 3131.4742 3164.4475 3166.5997 3186.5028 3292.6937 Zero-point correction (Hartree): 0.140701 TS.isoprene3NO34OO.ringclose5.udpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88471195 Electronic state : 2-A Cartesian coordinates (Angs): O 1.895832 -0.517760 -1.158452 O 1.574974 -1.630925 -0.438237 C 0.215325 -1.478275 -0.116545 C 0.035200 -0.045519 0.448025 C 1.293498 0.762414 0.205643 C 1.265619 1.941838 -0.497541 C 2.366206 0.525053 1.233224 H -0.398142 -1.566501 -1.016016 H -0.040410 -2.256892 0.596386 H -0.183651 -0.066364 1.514667 O -1.046388 0.629199 -0.217348 H 2.555091 -0.539755 1.358073 H 2.051046 0.932418 2.195562 H 3.290040 1.012639 0.931997 N -2.295303 0.110427 0.060127 O -2.351345 -0.832168 0.802295 O -3.176356 0.686773 -0.490988 H 2.141895 2.573367 -0.509221 H 0.422425 2.224089 -1.107335 Rotational constants (GHz): 2.0120400 0.7796000 0.6766900 Vibrational harmonic frequencies (cm-1): i722.3981 57.5211 96.2645 104.0332 168.9358 204.1918 225.2529 264.3012 335.7402 346.7333 399.1435 421.0297 486.4051 530.4619 566.6529 626.6079 691.2345 751.8732 820.6323 862.6660 872.1847 933.8971 962.9181 987.1129 1008.3606 1021.0427 1053.7868 1076.8046 1080.4105 1122.5930 1255.1919 1292.5087 1309.3639 1349.8390 1382.9342 1403.5840 1427.1856 1431.9677 1482.9204 1486.8968 1500.6339 1542.0629 1760.8801 3065.9132 3072.0453 3114.9376 3134.2847 3166.1954 3169.8548 3184.0382 3289.3635 Zero-point correction (Hartree): 0.141022 TS.isoprene3NO34OO.ringclose5.udtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88581831 Electronic state : 2-A Cartesian coordinates (Angs): O -2.296470 -0.156697 0.833320 O -2.386438 -1.025861 -0.220267 C -1.115174 -1.611680 -0.295378 C -0.126704 -0.435818 -0.464616 C -0.722549 0.823650 0.141461 C -0.205841 1.342786 1.301712 C -1.439940 1.696986 -0.845983 H -0.880104 -2.137698 0.631028 H -1.109818 -2.293207 -1.142529 H 0.093183 -0.259722 -1.515290 O 1.067434 -0.876842 0.190121 H -2.162439 1.113388 -1.415297 H -0.714865 2.122702 -1.542958 H -1.961311 2.504673 -0.338437 N 2.200194 -0.121224 -0.095821 O 2.098932 0.745662 -0.914865 O 3.149437 -0.458838 0.535147 H -0.520595 2.316404 1.647272 H 0.452671 0.767095 1.936136 Rotational constants (GHz): 2.0541000 0.8058200 0.7053300 Vibrational harmonic frequencies (cm-1): i713.0733 53.5508 71.2305 97.5915 198.5075 218.8335 241.9780 264.4572 318.2734 341.3553 378.5621 422.6809 490.9355 532.5073 572.7413 609.5837 721.0676 744.2837 818.1393 821.6196 875.2644 935.8074 945.5829 979.4028 1018.1197 1025.7476 1055.3567 1066.5123 1099.6665 1145.9187 1260.1274 1284.9328 1316.0274 1346.6965 1390.1079 1403.6756 1424.3590 1437.1516 1483.2723 1494.8540 1498.5189 1547.0916 1768.1090 3061.2014 3082.3387 3127.6950 3129.9351 3162.9974 3165.2195 3174.3865 3274.2627 Zero-point correction (Hartree): 0.141015 TS.isoprene3NO34OO.ringclose5.uumc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88418860 Electronic state : 2-A Cartesian coordinates (Angs): O 2.323729 0.888325 -0.193183 O 1.305418 1.511958 -0.855176 C 0.261663 1.544310 0.085946 C 0.036980 0.082269 0.514842 C 1.304357 -0.724912 0.269202 C 1.990838 -1.187402 1.367091 C 1.437901 -1.417977 -1.059283 H 0.559163 2.134517 0.953411 H -0.611800 1.980893 -0.392469 H -0.261749 0.026529 1.557662 O -0.985613 -0.548953 -0.283989 H 1.230318 -0.726641 -1.873172 H 0.728263 -2.242190 -1.125083 H 2.447390 -1.807042 -1.167617 N -2.274397 -0.151673 0.017592 O -2.416663 0.664590 0.886761 O -3.097879 -0.691452 -0.648081 H 2.834050 -1.851601 1.244554 H 1.772766 -0.826231 2.362124 Rotational constants (GHz): 1.9748500 0.7751700 0.6937000 Vibrational harmonic frequencies (cm-1): i739.9878 42.1421 98.1357 101.5609 167.8412 213.9159 249.6573 264.4083 305.4740 321.5035 402.4784 459.4191 474.1602 530.2857 563.5362 620.0496 741.2328 749.8472 820.7857 860.9632 874.0839 913.3150 954.3900 983.5510 987.5256 1016.2135 1054.7130 1065.8885 1083.5010 1123.2115 1275.2959 1291.9641 1302.5186 1360.7953 1365.8881 1405.3987 1415.0059 1441.0238 1481.4042 1483.7706 1498.7585 1540.7172 1759.9559 3078.7798 3084.3363 3145.4260 3148.2267 3163.8750 3169.4734 3171.0095 3270.1400 Zero-point correction (Hartree): 0.141013 TS.isoprene3NO34OO.ringclose5.uupc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87610518 Electronic state : 2-A Cartesian coordinates (Angs): O -2.175967 0.727791 0.422934 O -1.139171 1.613226 0.499542 C -0.510987 1.500812 -0.753689 C -0.235845 -0.005396 -0.963416 C -1.092455 -0.836261 -0.011879 C -2.017962 -1.682389 -0.578781 C -0.556217 -1.141788 1.360122 H -1.202478 1.832553 -1.528736 H 0.384404 2.114229 -0.751290 H -0.498902 -0.266776 -1.985710 O 1.147998 -0.426180 -0.974865 H -0.351568 -0.228447 1.911191 H 0.369589 -1.716618 1.284314 H -1.279664 -1.741197 1.907712 N 1.997109 -0.024663 0.046279 O 1.605666 0.799330 0.819751 O 3.053511 -0.569479 -0.003114 H -2.558739 -2.392503 0.029716 H -2.297900 -1.595964 -1.619279 Rotational constants (GHz): 1.8658300 0.9270200 0.8070000 Vibrational harmonic frequencies (cm-1): i758.8936 51.5423 77.1283 142.4059 207.7102 237.5265 272.5305 290.6254 300.9838 318.8269 409.7284 460.6592 486.2758 532.1952 561.3626 640.1936 689.8440 767.8951 816.2978 826.2140 863.0388 900.6394 936.6298 985.0645 991.6223 1027.2668 1059.6212 1063.8509 1081.7639 1119.3363 1272.2935 1300.6615 1305.3716 1370.5652 1376.0709 1405.2298 1414.6568 1442.8509 1487.0612 1489.6800 1504.2729 1537.5416 1764.6368 3064.8127 3084.9981 3131.2655 3139.0077 3168.5170 3179.1346 3179.6878 3268.3708 Zero-point correction (Hartree): 0.141259 TS.isoprene3NO34OO.ringclose5.uutc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88547487 Electronic state : 2-A Cartesian coordinates (Angs): O 2.495664 0.004269 0.263495 O 2.001697 -1.256254 0.461670 C 1.206617 -1.484081 -0.671935 C 0.159696 -0.358348 -0.685931 C 0.737296 0.873509 -0.004094 C 1.084784 1.944927 -0.789645 C 0.410689 1.057601 1.451294 H 1.817518 -1.416092 -1.572653 H 0.747595 -2.466129 -0.580247 H -0.158309 -0.133826 -1.701057 O -0.961751 -0.895846 0.038925 H 0.597887 0.140482 2.005448 H -0.640136 1.327447 1.574375 H 1.018879 1.858141 1.864957 N -2.123051 -0.144036 -0.041204 O -2.109125 0.824767 -0.747260 O -3.007699 -0.581820 0.621756 H 1.409744 2.872944 -0.342389 H 1.123405 1.862699 -1.866826 Rotational constants (GHz): 1.9539300 0.8574600 0.7401600 Vibrational harmonic frequencies (cm-1): i713.9757 61.0310 73.5763 100.0799 204.7926 216.1221 261.2254 268.4846 301.0552 319.4420 395.2043 454.6808 480.2599 528.5500 563.4053 636.1060 704.4374 763.5826 820.8587 852.2588 864.2873 938.0616 950.1460 981.7417 983.4245 1008.4496 1037.7022 1057.8268 1074.4375 1151.1526 1265.1139 1292.6647 1308.0759 1346.4313 1367.8451 1404.3228 1417.8549 1440.6298 1482.1860 1488.8204 1494.6632 1541.8912 1762.6251 3066.9860 3083.5869 3136.1389 3137.4133 3160.5264 3169.4084 3171.3118 3269.8918 Zero-point correction (Hartree): 0.140929 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------- TS.isoprene3NO34OO.ringclose6.dpt 1.431e+42 0.00 0.00 2.862e+42 45.2 TS.isoprene3NO34OO.ringclose6.umt 1.328e+42 0.02 0.02 2.569e+42 40.5 TS.isoprene3NO34OO.ringclose6.utt 1.464e+42 0.96 0.96 5.805e+41 9.16 TS.isoprene3NO34OO.ringclose6.dtt 1.358e+42 1.29 1.29 3.089e+41 4.88 TS.isoprene3NO34OO.ringclose6.boat.dpt 3.249e+42 4.21 4.21 5.311e+39 0.0838 TS.isoprene3NO34OO.ringclose6.boat.umt 1.851e+42 3.96 3.96 4.618e+39 0.0729 TS.isoprene3NO34OO.ringclose6.boat.utt 2.316e+42 4.21 4.21 3.788e+39 0.0598 TS.isoprene3NO34OO.ringclose6.boat.dtt 2.057e+42 4.78 4.78 1.294e+39 0.0204 TS.isoprene3NO34OO.ringclose6.upt 1.289e+42 5.57 5.57 2.128e+38 0.00336 TS.isoprene3NO34OO.ringclose6.boat.upt 9.422e+41 8.50 8.50 1.105e+36 1.74e-05 TS.isoprene3NO34OO.ringclose6.dmt 1.946e+42 9.29 9.29 5.983e+35 9.44e-06 TS.isoprene3NO34OO.ringclose6.boat.dmt 1.677e+42 10.29 10.29 9.487e+34 1.5e-06 Total 6.336e+42 100 TS.isoprene3NO34OO.ringclose6.boat.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87428493 Electronic state : 2-A Cartesian coordinates (Angs): C 1.195430 0.442289 1.353518 C 0.737021 0.999008 0.186909 C 0.044709 0.106533 -0.809772 C 0.582398 -1.332861 -0.721380 O 1.990153 -1.191650 -0.676568 O 2.375338 -0.925915 0.615728 H 0.649793 -0.344459 1.845145 H 1.874492 1.012847 1.973482 C 1.257649 2.292299 -0.342490 H 0.309676 0.474987 -1.802007 O -1.397897 0.206648 -0.917564 H 0.228065 -1.873286 0.152638 H 0.345597 -1.884339 -1.629857 H 0.447291 2.885877 -0.771734 H 1.978899 2.108778 -1.146075 H 1.745462 2.877295 0.433364 N -2.151905 -0.131994 0.189396 O -3.312468 0.077350 0.040188 O -1.582524 -0.588601 1.140539 Rotational constants (GHz): 1.8542900 0.8085800 0.7277000 Vibrational harmonic frequencies (cm-1): i752.1443 58.5378 72.3217 124.3371 130.4833 179.5955 221.8790 271.5224 297.5937 345.1690 391.1441 416.0326 510.9606 529.6256 575.8605 679.1026 775.0659 809.1577 820.4508 885.4095 893.5003 937.1110 967.9575 1009.0162 1023.2077 1042.8393 1049.0125 1084.6477 1109.3564 1131.7246 1262.0297 1279.4999 1339.0395 1377.7954 1383.8537 1403.2413 1412.2938 1435.5341 1476.9909 1491.0448 1503.4341 1576.8270 1762.5108 3030.3940 3088.6279 3092.5146 3103.3221 3155.0346 3169.1623 3184.2727 3287.8865 Zero-point correction (Hartree): 0.141606 TS.isoprene3NO34OO.ringclose6.boat.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88388415 Electronic state : 2-A Cartesian coordinates (Angs): C 1.001641 0.500795 1.443886 C 0.565868 0.901030 0.207825 C 0.003761 -0.172676 -0.670239 C 1.093228 -1.275463 -0.861666 O 2.357564 -0.761191 -0.527203 O 2.441352 -0.656368 0.841244 H 0.527482 -0.332695 1.942254 H 1.537050 1.197063 2.074284 C 1.025982 2.142084 -0.465514 H -0.323740 0.227678 -1.626865 O -1.095778 -0.881447 -0.066341 H 0.853320 -2.124063 -0.219995 H 1.155384 -1.592622 -1.900224 H 0.192751 2.631440 -0.974111 H 1.775423 1.894594 -1.225892 H 1.473118 2.837708 0.240430 N -2.260439 -0.134715 0.045397 O -3.133274 -0.715804 0.605674 O -2.258688 0.968470 -0.422551 Rotational constants (GHz): 2.0138300 0.7768800 0.6890600 Vibrational harmonic frequencies (cm-1): i662.0283 36.4724 76.5644 88.0614 130.4735 182.3920 195.1742 256.3140 313.5527 366.7367 402.3291 425.3402 510.4226 532.2463 621.6598 709.7176 747.1317 821.1107 834.3531 877.8590 921.1593 942.1545 955.5374 1002.7294 1015.0435 1037.5448 1043.6891 1060.0827 1112.9366 1135.9216 1267.9353 1298.2548 1326.2331 1347.9827 1393.0526 1400.7230 1415.1776 1440.9406 1475.0323 1481.4667 1491.9415 1581.5802 1763.6569 3027.3609 3083.9243 3092.7029 3126.7175 3155.2674 3157.5651 3172.6613 3261.7376 Zero-point correction (Hartree): 0.141512 TS.isoprene3NO34OO.ringclose6.boat.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88300385 Electronic state : 2-A Cartesian coordinates (Angs): C -1.594178 -0.636789 1.307888 C -1.214598 -0.983652 0.036852 C 0.018712 -0.329542 -0.494531 C -0.266901 1.206079 -0.623125 O -1.619540 1.487849 -0.359450 O -1.867002 1.252746 0.969175 H -0.850390 -0.397138 2.052959 H -2.562300 -0.950107 1.674036 C -2.167837 -1.501406 -0.980547 H 0.319775 -0.747506 -1.452508 O 1.073507 -0.573269 0.458935 H 0.365458 1.738009 0.090091 H -0.074989 1.562052 -1.632227 H -1.715080 -2.295807 -1.577094 H -2.448117 -0.695541 -1.668841 H -3.074436 -1.880940 -0.515439 N 2.314926 -0.120906 0.054304 O 3.171205 -0.314962 0.855247 O 2.389880 0.395783 -1.027699 Rotational constants (GHz): 1.9861800 0.7422000 0.6987700 Vibrational harmonic frequencies (cm-1): i670.0329 46.2468 100.4911 102.2794 138.7244 153.0291 173.3857 284.3039 309.7739 386.0920 415.6501 429.6211 499.6420 529.3817 637.0326 681.1748 747.0648 820.0881 847.3739 882.5044 912.4175 939.5319 962.3523 1011.0237 1026.8812 1031.3151 1053.2129 1056.1944 1108.3034 1115.7532 1252.0894 1304.1560 1324.4522 1349.0571 1390.5734 1403.8845 1415.8958 1436.6245 1466.5420 1475.4514 1490.4343 1577.4658 1759.4387 3025.6096 3076.1508 3090.7261 3125.1940 3155.7926 3163.6157 3175.4315 3266.2449 Zero-point correction (Hartree): 0.141533 TS.isoprene3NO34OO.ringclose6.boat.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88429436 Electronic state : 2-A Cartesian coordinates (Angs): C -1.751543 1.279011 -0.746905 C -0.584564 0.922273 -0.124207 C -0.046371 -0.412556 -0.538554 C -1.123402 -1.494755 -0.219796 O -2.077454 -0.985366 0.675553 O -2.888604 -0.111615 -0.012984 H -1.954852 0.942433 -1.754290 H -2.286561 2.159238 -0.419933 C -0.157311 1.495052 1.179434 H 0.198696 -0.438659 -1.599868 O 1.112793 -0.807422 0.214334 H -1.617985 -1.797405 -1.142276 H -0.658727 -2.353038 0.262605 H 0.908882 1.730043 1.190535 H -0.338426 0.769604 1.978727 H -0.711997 2.403971 1.398425 N 2.274304 -0.121905 -0.108576 O 3.201661 -0.433703 0.567266 O 2.216603 0.675979 -1.000884 Rotational constants (GHz): 2.3213100 0.7452200 0.6703600 Vibrational harmonic frequencies (cm-1): i648.1964 53.7538 74.2999 98.0106 137.0579 191.4228 203.6423 273.4967 289.0976 378.7472 390.1032 464.7136 509.0101 534.2163 650.5190 689.6851 756.2932 820.9427 839.4143 880.0663 913.9872 936.8397 949.7760 987.2852 996.6144 1032.4142 1042.2078 1054.1972 1104.9435 1151.7580 1244.9894 1308.3325 1325.7266 1347.9275 1384.2077 1405.3179 1410.9974 1431.6770 1473.1160 1476.6153 1495.3893 1576.9057 1762.8342 3040.3626 3085.7070 3098.7228 3106.8241 3154.2658 3158.1354 3169.3982 3259.4398 Zero-point correction (Hartree): 0.141523 TS.isoprene3NO34OO.ringclose6.boat.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87721274 Electronic state : 2-A Cartesian coordinates (Angs): C 2.185968 1.010361 0.486231 C 0.823923 1.061833 0.333033 C 0.112071 -0.075011 1.004008 C 0.661564 -1.428247 0.443237 O 1.340586 -1.212272 -0.767315 O 2.551518 -0.630565 -0.482857 H 2.617911 0.569409 1.374050 H 2.810440 1.713384 -0.047129 C 0.169488 1.900119 -0.708255 H 0.326603 -0.051800 2.073367 O -1.323276 0.038910 1.048486 H 1.356735 -1.853618 1.166689 H -0.145997 -2.128855 0.246308 H -0.835599 2.202211 -0.410372 H 0.083387 1.339176 -1.643056 H 0.757367 2.796206 -0.893803 N -2.033481 -0.164037 -0.125379 O -3.196855 0.049312 0.001478 O -1.428793 -0.526907 -1.092032 Rotational constants (GHz): 2.1053400 0.8576700 0.7668500 Vibrational harmonic frequencies (cm-1): i679.8451 59.4938 76.1688 119.4567 156.2888 224.8874 247.8592 279.9114 325.6912 350.8072 392.8355 466.4352 505.8938 531.5353 643.2497 674.8742 772.8225 804.1917 817.5386 880.8234 889.6693 921.3272 940.7594 988.8061 1022.2598 1031.7721 1045.1535 1066.6945 1103.4874 1124.9781 1235.0939 1304.8748 1331.2107 1363.9307 1383.7135 1400.2372 1405.6693 1434.1669 1475.4683 1481.1971 1502.0075 1568.3897 1764.6177 3046.1105 3083.9094 3095.6771 3109.9716 3151.7612 3162.8131 3165.8286 3254.8706 Zero-point correction (Hartree): 0.141673 TS.isoprene3NO34OO.ringclose6.boat.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88383178 Electronic state : 2-A Cartesian coordinates (Angs): C 2.254753 0.450260 1.057174 C 1.114907 0.933759 0.468416 C -0.031160 -0.025936 0.496282 C 0.369318 -1.295507 -0.327764 O 1.552224 -1.058711 -1.049542 O 2.599162 -1.014041 -0.162314 H 2.188736 -0.238755 1.887833 H 3.177469 1.005903 0.967208 C 1.128379 2.025701 -0.540653 H -0.279690 -0.318536 1.515291 O -1.167478 0.644192 -0.077645 H 0.509537 -2.139851 0.346245 H -0.397123 -1.529119 -1.064854 H 0.298514 2.717082 -0.393653 H 1.014484 1.599179 -1.543063 H 2.065898 2.574569 -0.498794 N -2.360681 -0.038395 0.063029 O -3.287742 0.534485 -0.411120 O -2.329945 -1.097345 0.628353 Rotational constants (GHz): 2.1637700 0.7415600 0.6384500 Vibrational harmonic frequencies (cm-1): i660.5461 40.0156 93.1572 108.3740 133.2533 158.2119 188.7380 277.1183 333.1717 339.1386 401.8320 459.3662 505.9589 528.5985 632.5180 702.2470 755.8908 821.8308 849.0790 886.3991 892.7815 928.4955 959.9016 993.4008 1011.8475 1035.4835 1049.1349 1062.7253 1106.7621 1125.4228 1246.9284 1305.3897 1322.5961 1352.9088 1384.8164 1405.2990 1411.2767 1432.4180 1465.3522 1470.7637 1493.8578 1576.5791 1760.8705 3036.3205 3087.7091 3107.6502 3110.3219 3154.4886 3159.5713 3168.6720 3258.5910 Zero-point correction (Hartree): 0.141459 TS.isoprene3NO34OO.ringclose6.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87601416 Electronic state : 2-A Cartesian coordinates (Angs): C -1.245700 0.159233 -1.364604 C -0.991595 0.949000 -0.270148 C -0.119500 0.445906 0.848505 C -0.485540 -0.998460 1.261033 O -0.926246 -1.804310 0.194785 O -2.066362 -1.253726 -0.330176 H -0.533577 -0.558595 -1.733611 H -2.009940 0.480452 -2.061537 C -1.851014 2.124821 0.064330 H -0.309783 1.066044 1.724185 O 1.303076 0.730618 0.726768 H 0.374794 -1.506406 1.695547 H -1.286180 -0.927645 2.000060 H -1.235833 2.988300 0.327492 H -2.483362 1.907703 0.931496 H -2.494656 2.398686 -0.768119 N 2.042630 0.032567 -0.205646 O 3.153518 0.444233 -0.317196 O 1.516042 -0.886753 -0.763018 Rotational constants (GHz): 1.7105600 0.9178600 0.7634900 Vibrational harmonic frequencies (cm-1): i691.4506 55.9299 59.3140 122.1738 140.9151 178.1381 203.0354 271.2573 293.3517 337.9789 400.0558 457.7026 485.9847 516.5156 638.4132 698.2655 767.2083 819.4392 833.8696 884.7691 928.8060 948.2995 970.7119 1002.6605 1014.9812 1032.3366 1048.3394 1076.3650 1096.8169 1128.0448 1250.8407 1304.3731 1356.9563 1386.7678 1403.9638 1411.0532 1415.7681 1441.0679 1470.4883 1479.1967 1492.7005 1571.1488 1762.6466 3031.7034 3067.4731 3087.2962 3108.6260 3138.8886 3153.7176 3177.7162 3291.8424 Zero-point correction (Hartree): 0.141738 TS.isoprene3NO34OO.ringclose6.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02406006 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.91030843 T1 diagnostic: 0.028654 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86734968 E(MP3/Aug-CC-pVTZ) (Hartree): -624.87901242 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.89053790 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89687972 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66438027 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63811888 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89084550 Electronic state : 2-A Cartesian coordinates (Angs): C 1.048760 0.510305 1.387543 C 0.598226 0.983364 0.182350 C 0.040044 -0.026383 -0.770457 C 1.159146 -1.016393 -1.143894 O 1.763034 -1.531453 0.016848 O 2.483582 -0.530938 0.626879 H 0.619263 -0.378517 1.826844 H 1.570997 1.176788 2.061079 C 0.985470 2.301876 -0.388771 H -0.348306 0.440801 -1.675225 O -0.986788 -0.847350 -0.186271 H 0.750704 -1.870074 -1.683548 H 1.897100 -0.492636 -1.754272 H 0.100110 2.830074 -0.749764 H 1.656122 2.173544 -1.244700 H 1.490662 2.921482 0.348142 N -2.163095 -0.166688 0.085812 O -2.966479 -0.831857 0.656146 O -2.241458 0.972691 -0.279835 Rotational constants (GHz): 1.8104600 0.8569300 0.7166400 Vibrational harmonic frequencies (cm-1): i654.3574 71.8983 83.3654 93.2915 141.9695 172.0499 224.3617 244.7227 299.9709 361.7984 416.0833 462.8746 498.7855 509.0479 642.6679 706.1277 772.3970 820.0835 870.0579 883.0836 941.4735 949.4775 977.6359 986.0595 1007.2925 1031.8876 1046.6735 1065.7089 1097.7162 1146.1717 1251.1957 1288.9537 1321.0682 1363.5042 1399.7487 1406.1809 1414.3919 1437.9611 1469.6249 1477.3775 1490.5812 1581.0196 1762.0649 3033.6737 3073.8480 3090.2548 3109.0416 3142.5317 3155.6450 3171.8281 3261.9792 Zero-point correction (Hartree): 0.141764 TS.isoprene3NO34OO.ringclose6.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88877993 Electronic state : 2-A Cartesian coordinates (Angs): C 1.738668 0.102581 1.303310 C 1.279734 0.902258 0.289101 C 0.027698 0.470594 -0.404808 C 0.325325 -0.866058 -1.120080 O 0.853543 -1.784896 -0.194782 O 2.124731 -1.396799 0.152283 H 1.054025 -0.488494 1.893223 H 2.707577 0.302099 1.741684 C 2.145954 1.869228 -0.443294 H -0.317321 1.209561 -1.125764 O -0.980527 0.284564 0.609000 H -0.585962 -1.312350 -1.514012 H 1.036933 -0.685626 -1.928230 H 1.652134 2.838180 -0.541877 H 2.354700 1.512179 -1.457116 H 3.095537 2.011436 0.067049 N -2.274575 0.157035 0.136693 O -3.066873 -0.044652 0.998894 O -2.453358 0.272051 -1.045043 Rotational constants (GHz): 1.9139700 0.7699000 0.6969900 Vibrational harmonic frequencies (cm-1): i655.4819 65.7966 89.1887 125.3629 146.6878 161.5709 183.6241 265.4467 292.2932 358.5566 414.9310 470.0066 495.0040 505.2521 627.0368 741.7018 758.0430 819.1615 866.2382 878.9585 903.3923 960.0167 977.9415 982.3255 1015.6318 1040.5215 1051.4048 1079.4403 1099.0927 1126.1576 1243.9427 1283.2384 1316.0720 1359.7859 1394.3323 1410.1751 1415.5060 1434.4814 1476.4315 1481.4760 1490.5832 1578.9287 1761.5675 3034.9461 3075.2565 3091.2434 3123.2708 3151.4573 3154.9036 3174.8086 3267.9612 Zero-point correction (Hartree): 0.141750 TS.isoprene3NO34OO.ringclose6.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02352915 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.90968620 T1 diagnostic: 0.029064 E(MP2/Aug-CC-pVTZ) (Hartree): -624.86597992 E(MP3/Aug-CC-pVTZ) (Hartree): -624.87805600 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.88952692 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89623205 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66368414 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63706022 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89080929 Electronic state : 2-A Cartesian coordinates (Angs): C 1.706535 1.248403 0.766313 C 0.554520 0.930649 0.097445 C 0.075667 -0.469916 0.294358 C 1.103270 -1.421135 -0.371447 O 2.356371 -1.185572 0.216111 O 2.838787 0.027134 -0.220246 H 1.956202 0.759453 1.697249 H 2.198207 2.192073 0.572154 C 0.045791 1.700686 -1.071827 H -0.014488 -0.728755 1.348134 O -1.149268 -0.764623 -0.387949 H 0.848335 -2.460238 -0.168799 H 1.138918 -1.237662 -1.446240 H -1.010684 1.951486 -0.950786 H 0.128846 1.113807 -1.990743 H 0.603610 2.625393 -1.196333 N -2.277828 -0.178146 0.169730 O -3.268524 -0.394407 -0.450867 O -2.129721 0.454884 1.175227 Rotational constants (GHz): 2.2855600 0.7357000 0.6523700 Vibrational harmonic frequencies (cm-1): i630.1257 70.1491 87.6840 101.0932 143.6085 177.4330 202.8991 274.8819 306.1405 356.6757 408.4994 435.8652 493.2084 519.3129 608.8727 733.2297 743.7038 799.7931 821.1434 875.3271 937.8574 950.6435 974.3333 1005.9494 1032.0915 1044.2648 1049.0444 1081.5448 1113.6114 1127.5592 1258.6297 1299.6190 1332.5971 1341.8771 1375.4813 1402.8030 1417.2673 1438.0483 1474.9030 1487.9956 1493.6657 1580.8625 1765.5836 3045.4570 3079.6212 3095.2628 3118.3910 3150.2407 3157.0186 3172.1475 3261.1978 Zero-point correction (Hartree): 0.141759 TS.isoprene3NO34OO.ringclose6.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88210587 Electronic state : 2-A Cartesian coordinates (Angs): C -2.096696 1.103016 -0.593930 C -0.746270 1.038488 -0.359568 C -0.133565 -0.268514 -0.747224 C -0.663591 -1.370489 0.218017 O -2.060100 -1.402464 0.025785 O -2.612463 -0.302151 0.635611 H -2.544164 0.545947 -1.404353 H -2.665231 1.944512 -0.220562 C -0.041098 1.987809 0.547873 H -0.489232 -0.556944 -1.735602 O 1.288294 -0.252913 -0.989191 H -0.277871 -2.348526 -0.070112 H -0.442243 -1.152381 1.256374 H 0.956012 2.226953 0.172904 H 0.084617 1.557984 1.544742 H -0.603560 2.914218 0.636443 N 2.160446 -0.201694 0.082800 O 3.290566 -0.051784 -0.253596 O 1.711936 -0.323408 1.187586 Rotational constants (GHz): 2.1630900 0.7882000 0.6912100 Vibrational harmonic frequencies (cm-1): i656.1456 50.3814 79.2671 119.9478 154.9383 215.3446 244.5653 267.0413 310.3987 342.3538 384.1633 443.7036 496.1018 525.1929 596.1311 694.4148 771.3849 810.9652 820.9619 873.4906 929.2271 942.0956 977.9125 1007.6121 1023.1378 1035.6769 1051.4727 1065.3122 1091.4587 1122.4681 1266.7738 1302.9216 1342.3467 1353.8133 1379.1711 1399.6673 1411.5626 1442.3830 1478.6875 1491.3720 1497.0616 1569.3107 1761.5501 3049.3043 3099.7976 3104.5386 3112.9656 3152.7993 3169.5371 3194.7521 3258.1096 Zero-point correction (Hartree): 0.141897 TS.isoprene3NO34OO.ringclose6.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88926111 Electronic state : 2-A Cartesian coordinates (Angs): C 2.253187 0.522700 0.971830 C 1.083129 0.974593 0.420201 C -0.007499 -0.041761 0.350780 C 0.429070 -1.132579 -0.665563 O 1.652445 -1.671264 -0.234663 O 2.649934 -0.747145 -0.430660 H 2.248650 -0.263847 1.712876 H 3.136076 1.146721 0.937844 C 1.009044 2.180058 -0.452978 H -0.195555 -0.508581 1.315203 O -1.197456 0.615454 -0.115340 H -0.284276 -1.954563 -0.680607 H 0.530678 -0.684535 -1.655856 H 0.178543 2.824562 -0.162636 H 0.830453 1.892360 -1.493343 H 1.934750 2.747871 -0.402921 N -2.379081 -0.083081 0.081092 O -3.330049 0.492853 -0.338562 O -2.315792 -1.144457 0.633747 Rotational constants (GHz): 2.0809000 0.7466400 0.6110300 Vibrational harmonic frequencies (cm-1): i638.4690 68.8264 89.3018 106.9263 137.6856 173.2417 196.7062 274.8678 326.4818 358.5751 375.8029 440.8774 481.8760 523.6000 597.6900 696.3894 758.1017 818.8138 830.3910 874.9876 944.2985 955.7129 975.5679 1008.9923 1025.7793 1045.5292 1050.2725 1083.8270 1101.5588 1116.4425 1257.1875 1302.8333 1328.7991 1336.2251 1381.2886 1402.6044 1415.7329 1435.8958 1472.3368 1487.3038 1492.6754 1579.8571 1766.1835 3045.2446 3074.8170 3104.7776 3131.2226 3155.3988 3158.7551 3172.1257 3261.6294 Zero-point correction (Hartree): 0.141707 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene3NO34OO.1-6Hshift.a.dmt 1.977e+42 0.13 0.13 3.160e+42 25.9 TS.isoprene3NO34OO.1-6Hshift.a.upt 1.538e+42 0.00 0.00 3.076e+42 25.2 TS.isoprene3NO34OO.1-6Hshift.b.upt 1.683e+42 0.34 0.34 1.891e+42 15.5 TS.isoprene3NO34OO.1-6Hshift.a.dtt 1.577e+42 0.57 0.57 1.199e+42 9.83 TS.isoprene3NO34OO.1-6Hshift.b.dmt 1.936e+42 0.83 0.83 9.590e+41 7.86 TS.isoprene3NO34OO.1-6Hshift.b.dtt 2.251e+42 0.98 0.98 8.539e+41 7 TS.isoprene3NO34OO.1-6Hshift.a.utt 1.556e+42 0.87 0.87 7.196e+41 5.9 TS.isoprene3NO34OO.1-6Hshift.b.utt 1.994e+42 1.45 1.45 3.439e+41 2.82 TS.isoprene3NO34OO.1-6Hshift.a.umt 1.448e+42 4.41 4.41 1.681e+39 0.0138 TS.isoprene3NO34OO.1-6Hshift.b.dpt 1.340e+42 5.39 5.39 2.987e+38 0.00245 TS.isoprene3NO34OO.1-6Hshift.b.umt 8.405e+41 5.31 5.31 2.150e+38 0.00176 TS.isoprene3NO34OO.1-6Hshift.a.dpt 2.300e+42 7.36 7.36 1.852e+37 0.000152 TS.isoprene3NO34OO.1-6Hshift.b.dpp 1.868e+42 9.64 9.64 3.188e+35 2.61e-06 Total 1.220e+43 100 TS.isoprene3NO34OO.1-6Hshift.a.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00789634 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89358247 T1 diagnostic: 0.027792 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85627964 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86506714 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87780748 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.88124848 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63804172 E(UHF/Aug-CC-pVTZ) (Hartree): -622.61329248 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87762643 Electronic state : 2-A Cartesian coordinates (Angs): O -2.847571 -0.454083 0.401853 H -2.152801 0.324122 1.043621 C -1.055307 0.951977 1.368126 O -1.945701 -1.416253 0.008868 C -0.456513 1.196367 0.055466 C -1.208372 -0.948902 -1.106758 C -0.051729 -0.025209 -0.740461 H -1.336862 1.834637 1.931381 H -0.600762 0.161487 1.960434 H -0.811518 -1.845827 -1.581501 H -1.877779 -0.424489 -1.789864 C -0.335525 2.409592 -0.483046 H -0.671649 3.291483 0.045552 H 0.116786 2.550886 -1.455696 O 0.852638 -0.859171 0.015573 H 0.436194 0.277379 -1.666133 N 2.146425 -0.367501 0.122512 O 2.818936 -0.994147 0.876805 O 2.436460 0.586139 -0.541265 Rotational constants (GHz): 1.7480900 0.8147300 0.6846500 Vibrational harmonic frequencies (cm-1): i2082.1644 57.7600 67.4151 94.7495 115.5091 204.9499 237.8405 287.9620 303.3396 384.8904 422.1610 498.8054 523.5210 583.9758 629.3009 663.5565 704.8219 724.3870 770.4189 820.1680 850.3881 942.7845 949.9332 959.2975 985.5175 989.4974 1012.8008 1035.2432 1075.9055 1119.2540 1149.5073 1207.4672 1301.4813 1325.4005 1341.0084 1346.4428 1402.4702 1415.4251 1444.7553 1462.1989 1477.7440 1513.1417 1702.6138 1763.9770 3081.1093 3116.3635 3119.3594 3143.7140 3168.8374 3211.4034 3258.1159 Zero-point correction (Hartree): 0.136619 TS.isoprene3NO34OO.1-6Hshift.a.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86639517 Electronic state : 2-A Cartesian coordinates (Angs): O 2.500839 -1.083629 -0.190814 H 2.192641 -0.108272 -0.861579 C 1.328760 0.765061 -1.303324 O 1.275455 -1.670940 0.023274 C 0.726734 1.276315 -0.069720 C 0.662503 -1.058847 1.140038 C 0.064615 0.341996 0.935620 H 1.856472 1.507686 -1.891933 H 0.744372 0.054090 -1.876870 H -0.130062 -1.740901 1.447577 H 1.407772 -0.995300 1.933759 C 0.804165 2.569126 0.258602 H 1.270206 3.285400 -0.404832 H 0.390896 2.946324 1.185013 O -1.388608 0.345587 0.830913 H 0.137129 0.830764 1.906069 N -1.952383 -0.269691 -0.266780 O -3.135214 -0.150684 -0.313465 O -1.217897 -0.847068 -1.017038 Rotational constants (GHz): 1.5687200 0.9335100 0.7547400 Vibrational harmonic frequencies (cm-1): i2043.4646 40.7149 63.2151 104.9386 126.5894 186.1920 256.0034 312.0997 313.4841 354.3263 421.8464 495.2565 530.4695 597.6470 628.1061 664.3687 704.8963 723.2263 758.3138 819.9838 826.7667 937.2176 960.7465 970.6925 972.1988 998.9448 1012.7527 1055.5144 1073.8474 1106.7593 1159.8675 1213.3452 1305.4455 1338.7785 1348.8950 1384.8283 1416.5811 1420.7531 1441.8733 1464.4681 1477.1332 1546.3087 1685.2800 1761.8890 3078.6267 3116.3498 3131.4922 3138.6670 3165.8819 3224.6754 3254.0264 Zero-point correction (Hartree): 0.136900 TS.isoprene3NO34OO.1-6Hshift.a.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87699243 Electronic state : 2-A Cartesian coordinates (Angs): O -2.272960 -1.577102 0.168494 H -2.286365 -0.540528 0.810395 C -1.840565 0.618533 1.224713 O -0.929675 -1.849059 0.044580 C -1.217634 1.137633 0.006732 C -0.372045 -1.054095 -0.987396 C -0.036482 0.367088 -0.540222 H -2.691468 1.179108 1.595368 H -1.161448 0.259232 1.993162 H 0.538943 -1.570411 -1.285901 H -1.063855 -1.009940 -1.830115 C -1.697618 2.178010 -0.674940 H -2.576901 2.707816 -0.333992 H -1.226010 2.527083 -1.583831 O 0.928313 0.344964 0.538970 H 0.392146 0.900917 -1.386087 N 2.235381 0.092507 0.165671 O 2.981975 0.045309 1.088784 O 2.469017 -0.037092 -1.004831 Rotational constants (GHz): 1.6625100 0.7967400 0.6773000 Vibrational harmonic frequencies (cm-1): i2065.2465 59.3723 85.2262 105.0645 127.8380 175.5177 239.5703 270.5648 315.0955 372.6923 443.9625 495.7284 513.4658 576.9114 629.2453 653.1867 710.7201 755.8178 771.8348 818.6713 847.6767 922.0688 957.6540 964.7847 982.2938 991.6416 1011.9057 1034.2540 1090.9315 1109.2627 1142.8959 1202.8555 1296.8702 1321.7474 1341.6350 1353.0958 1395.9152 1416.4848 1446.3353 1471.8092 1477.1841 1508.1311 1703.4182 1760.7776 3083.4940 3121.3904 3128.1511 3150.3299 3169.5916 3215.0919 3257.8903 Zero-point correction (Hartree): 0.136686 TS.isoprene3NO34OO.1-6Hshift.a.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87090119 Electronic state : 2-A Cartesian coordinates (Angs): O 2.743589 -0.724264 0.699695 H 2.572327 0.432920 0.369096 C 2.039596 1.441499 -0.280825 O 2.052431 -1.425662 -0.264944 C 0.592850 1.237933 -0.150146 C 0.660244 -1.325041 -0.002132 C 0.109964 -0.077932 -0.718224 H 2.425041 2.358070 0.151402 H 2.463279 1.194424 -1.252738 H 0.200975 -2.213493 -0.437041 H 0.506679 -1.303334 1.070605 C -0.204167 2.148820 0.406304 H 0.209909 3.072493 0.786787 H -1.274524 2.026889 0.483009 O -1.308038 -0.133102 -0.958361 H 0.477716 -0.146416 -1.744867 N -2.149822 -0.294024 0.130744 O -3.299389 -0.255970 -0.170080 O -1.654039 -0.450383 1.209774 Rotational constants (GHz): 1.9591000 0.7864900 0.6543700 Vibrational harmonic frequencies (cm-1): i2050.1649 58.2283 64.7889 119.0486 138.1776 205.3168 253.4568 301.2822 338.7925 357.4785 378.0540 494.1169 520.9966 563.7038 614.8761 644.9181 692.7846 701.0022 766.5775 817.8178 847.8832 926.9508 948.4022 976.7017 984.4504 997.9544 1037.9124 1067.1376 1084.3083 1109.8864 1141.2511 1202.1779 1277.9592 1296.6246 1338.7867 1379.3865 1394.7407 1427.0836 1444.9216 1476.5879 1488.0740 1527.2716 1704.7479 1763.2286 3082.2563 3095.9272 3105.3809 3183.9191 3190.0685 3206.5247 3270.5106 Zero-point correction (Hartree): 0.136714 TS.isoprene3NO34OO.1-6Hshift.a.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.00778145 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.89340071 T1 diagnostic: 0.028094 E(MP2/Aug-CC-pVTZ) (Hartree): -624.85533784 E(MP3/Aug-CC-pVTZ) (Hartree): -624.86469757 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.87742786 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.88134077 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.63808468 E(UHF/Aug-CC-pVTZ) (Hartree): -622.61273708 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87795308 Electronic state : 2-A Cartesian coordinates (Angs): O -3.067773 -0.228760 -0.262111 H -2.556061 0.790095 0.190987 C -1.604717 1.557072 0.655627 O -2.337628 -1.238126 0.322123 C -0.452820 1.064438 -0.097566 C -1.091685 -1.379320 -0.337392 C -0.076740 -0.367782 0.209018 H -1.898068 2.582338 0.459931 H -1.655822 1.265938 1.702469 H -0.751287 -2.388764 -0.111252 H -1.223858 -1.256048 -1.412474 C 0.156472 1.770579 -1.050143 H -0.156256 2.782616 -1.266717 H 0.977198 1.366831 -1.627253 O 1.148479 -0.753354 -0.420267 H 0.006447 -0.509485 1.286785 N 2.298443 -0.240574 0.178224 O 3.277491 -0.439598 -0.466247 O 2.177623 0.307411 1.233088 Rotational constants (GHz): 2.1412000 0.7119600 0.6199500 Vibrational harmonic frequencies (cm-1): i2074.3579 66.7175 82.8012 84.1243 127.0146 193.3859 237.3904 314.7552 335.8606 371.5314 402.7316 493.1983 504.8022 558.6166 628.2688 646.5240 719.9253 727.0284 743.8214 818.1719 820.1991 933.1367 959.5908 974.9292 990.1760 1009.4900 1040.9449 1074.7719 1105.0574 1120.9926 1142.8156 1202.3332 1273.4527 1297.6782 1326.1459 1382.0374 1391.6288 1432.8050 1441.8523 1473.4828 1483.6114 1507.1495 1699.5407 1772.4480 3086.3736 3106.9977 3113.3927 3152.3719 3174.6442 3210.1316 3262.5675 Zero-point correction (Hartree): 0.136734 TS.isoprene3NO34OO.1-6Hshift.a.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87656437 Electronic state : 2-A Cartesian coordinates (Angs): O -2.737187 -1.054680 -0.518372 H -2.752480 -0.040102 0.163685 C -2.257291 0.924898 0.892838 O -1.634149 -1.729365 -0.047341 C -0.993376 1.206057 0.210793 C -0.454368 -1.150515 -0.575466 C -0.005558 0.062841 0.250951 H -2.981167 1.732074 0.892345 H -2.187259 0.383413 1.833805 H 0.303142 -1.930605 -0.512775 H -0.616864 -0.857019 -1.613293 C -0.765966 2.340623 -0.452513 H -1.517799 3.117904 -0.467239 H 0.161454 2.525119 -0.973294 O 1.230739 0.543878 -0.299452 H 0.154175 -0.246847 1.283659 N 2.371492 -0.140801 0.095230 O 3.359542 0.287322 -0.406888 O 2.243019 -1.047375 0.867913 Rotational constants (GHz): 1.8702600 0.7422900 0.5907200 Vibrational harmonic frequencies (cm-1): i2060.9675 67.6111 87.0549 97.5748 112.8862 192.9642 238.7369 315.6113 342.4818 349.8934 392.1700 484.8406 508.0174 560.6245 625.9172 647.6826 702.5428 719.7652 753.4692 817.7465 839.0569 951.3149 959.3604 975.8565 993.1903 1007.9633 1038.5378 1083.7519 1102.9175 1114.0710 1125.5484 1201.0036 1274.4145 1300.2979 1339.5905 1373.2172 1394.8434 1428.2821 1443.4378 1472.8334 1478.9450 1513.2481 1696.1526 1766.8981 3083.0760 3108.7378 3112.6856 3152.1086 3181.8943 3209.1746 3276.3913 Zero-point correction (Hartree): 0.136727 TS.isoprene3NO34OO.1-6Hshift.b.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87650799 Electronic state : 2-A Cartesian coordinates (Angs): O -2.031757 -1.263826 0.895119 H -1.477077 -0.316308 1.439171 C -0.671627 0.719333 1.564372 O -2.373286 -0.744163 -0.328825 C -0.557952 1.129198 0.171050 C -1.265755 -0.846102 -1.205792 C -0.093829 0.062924 -0.798000 H -1.129020 1.440261 2.232417 H 0.180777 0.196750 1.990034 H -0.934468 -1.882907 -1.274126 H -1.660272 -0.514736 -2.164711 C -0.968104 2.311103 -0.294206 H -1.397748 3.051600 0.365981 H -0.874246 2.569082 -1.341175 O 0.880386 -0.819077 -0.205264 H 0.347316 0.513608 -1.684274 N 2.131858 -0.251919 -0.013078 O 2.882751 -0.969639 0.566842 O 2.312572 0.852623 -0.439911 Rotational constants (GHz): 1.7388500 0.8400500 0.7331000 Vibrational harmonic frequencies (cm-1): i2018.2929 55.6791 66.3362 85.3482 115.2661 214.8003 259.2541 312.0448 346.3017 388.2866 413.4218 459.0287 487.9745 547.6374 619.1047 662.6913 682.8517 726.7616 760.8853 821.7832 867.5562 927.5857 947.9357 956.3507 985.1449 1010.0842 1029.1491 1060.8301 1083.1651 1137.3494 1145.0535 1215.8131 1289.2679 1316.0760 1331.9482 1356.2400 1402.0025 1415.8013 1443.3593 1472.0165 1484.2493 1488.5147 1686.4346 1762.2624 3085.7727 3121.4583 3127.0612 3151.3232 3168.0252 3211.2971 3258.4159 Zero-point correction (Hartree): 0.136606 TS.isoprene3NO34OO.1-6Hshift.b.dpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86226412 Electronic state : 2-A Cartesian coordinates (Angs): O -0.105451 0.970750 1.498900 H 0.510701 -0.080729 1.589028 C 1.148619 -1.151131 1.137826 O 0.712516 1.714726 0.680241 C 1.577062 -0.661808 -0.168072 C 0.377326 1.451992 -0.675153 C 0.491404 -0.035529 -1.025123 H 1.940769 -1.406791 1.832498 H 0.303550 -1.833610 1.137069 H -0.592833 1.872298 -0.921243 H 1.154131 1.969507 -1.236887 C 2.847386 -0.626283 -0.575026 H 3.646884 -0.981268 0.060246 H 3.118055 -0.250081 -1.553652 O -0.695309 -0.873509 -0.912011 H 0.744808 -0.110495 -2.080990 N -1.818191 -0.419131 -0.212502 O -2.339586 0.577086 -0.612080 O -2.165859 -1.152597 0.656791 Rotational constants (GHz): 1.7266500 0.9634000 0.8846100 Vibrational harmonic frequencies (cm-1): i2027.9260 30.9502 87.4835 103.6495 115.4090 248.7271 254.3907 279.8653 347.5431 372.6411 431.1329 470.0516 498.4174 560.4886 620.6983 648.3049 689.1908 690.1176 747.5505 831.4162 841.8363 913.4702 923.0927 951.0908 980.2662 995.8774 1026.4378 1056.9195 1083.0088 1114.1254 1135.6221 1234.2919 1276.0899 1308.4299 1327.9259 1361.0013 1397.7351 1416.4710 1438.2421 1475.0734 1480.2119 1489.1931 1686.1735 1767.7637 3107.1286 3121.7041 3125.4220 3165.1301 3176.0492 3216.7255 3254.8033 Zero-point correction (Hartree): 0.136406 TS.isoprene3NO34OO.1-6Hshift.b.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86948351 Electronic state : 2-A Cartesian coordinates (Angs): O -2.739483 -0.794977 0.579433 H -2.188289 0.235098 0.941196 C -1.191516 1.055887 1.202820 O -2.161385 -1.054101 -0.642926 C -0.512264 1.211077 -0.080955 C -0.772846 -1.316879 -0.477786 C -0.050545 -0.021303 -0.846497 H -1.622080 1.965634 1.607293 H -0.696071 0.433427 1.940114 H -0.582841 -1.650602 0.538555 H -0.501452 -2.101004 -1.184007 C -0.364696 2.402980 -0.668626 H -0.694044 3.311432 -0.182754 H 0.106997 2.498677 -1.638466 O 1.387418 -0.182758 -0.926103 H -0.262310 0.160098 -1.899274 N 2.070547 -0.332885 0.263724 O 3.249950 -0.369683 0.124040 O 1.425683 -0.412622 1.272748 Rotational constants (GHz): 1.7624400 0.8056700 0.7123200 Vibrational harmonic frequencies (cm-1): i2020.6191 57.6492 72.7523 114.6555 129.4881 225.3015 274.3655 298.6344 311.8399 370.8405 410.9904 463.4630 526.3194 553.1909 559.1516 636.0965 676.0959 704.6640 766.9417 817.7962 846.0979 936.3869 969.1319 978.6198 983.8615 1024.7289 1045.1357 1081.6788 1095.5113 1119.6378 1157.0196 1223.4719 1269.3036 1329.6915 1352.9663 1363.7815 1391.6097 1414.2280 1443.0601 1473.6016 1497.9287 1507.0458 1674.9638 1762.4356 3098.9056 3115.8856 3132.4416 3165.2896 3172.4071 3219.5734 3255.3911 Zero-point correction (Hartree): 0.136854 TS.isoprene3NO34OO.1-6Hshift.b.dtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87640023 Electronic state : 2-A Cartesian coordinates (Angs): O 1.644008 1.630264 0.940331 H 1.808414 0.473617 1.292305 C 1.655056 -0.835004 1.306396 O 1.623806 1.533055 -0.429560 C 1.255618 -1.066280 -0.075639 C 0.323976 1.150975 -0.846375 C 0.024176 -0.337307 -0.564809 H 2.598306 -1.279416 1.603702 H 0.868870 -0.902671 2.051661 H -0.412153 1.794218 -0.364830 H 0.316395 1.330053 -1.919888 C 1.986586 -1.764768 -0.948553 H 2.921953 -2.218184 -0.650574 H 1.669930 -1.899543 -1.974285 O -0.967622 -0.493061 0.474791 H -0.357813 -0.813266 -1.463899 N -2.244715 -0.124167 0.102098 O -3.044673 -0.254666 0.971287 O -2.402191 0.271740 -1.021225 Rotational constants (GHz): 1.7146600 0.7777500 0.7077400 Vibrational harmonic frequencies (cm-1): i1988.1650 35.0636 95.3029 99.6996 119.5804 165.3766 263.9113 314.7566 371.8192 375.4025 436.1723 458.8067 485.7501 544.3251 620.5723 645.8916 680.6164 727.1044 763.2545 820.3936 858.7616 941.0026 957.1848 967.6853 990.8664 1023.5520 1031.0260 1071.2161 1082.3244 1121.0833 1137.1800 1203.8059 1301.9640 1318.2005 1331.7639 1360.2807 1400.9472 1414.9580 1445.1276 1465.3828 1483.8533 1488.5984 1685.2567 1759.4090 3092.1861 3129.4987 3134.7645 3155.9666 3170.0689 3218.5308 3260.1081 Zero-point correction (Hartree): 0.136750 TS.isoprene3NO34OO.1-6Hshift.b.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.86946640 Electronic state : 2-A Cartesian coordinates (Angs): O 2.609767 -1.036009 0.460657 H 2.578656 0.161510 0.277857 C 2.160349 1.317147 -0.212679 O 1.276086 -1.353867 0.574735 C 0.708493 1.221776 -0.098524 C 0.669280 -1.253911 -0.702786 C 0.083255 0.149980 -0.967712 H 2.627424 2.097682 0.377250 H 2.568277 1.221963 -1.217227 H 1.422898 -1.492569 -1.451491 H -0.122663 -1.999147 -0.743756 C 0.001156 2.017127 0.705383 H 0.500752 2.768386 1.301126 H -1.075026 1.966068 0.784271 O -1.354934 0.189111 -0.986534 H 0.279957 0.403795 -2.011757 N -2.023810 -0.249138 0.151108 O -3.199852 -0.079151 0.081445 O -1.374668 -0.732139 1.030183 Rotational constants (GHz): 1.9203700 0.8676500 0.7279600 Vibrational harmonic frequencies (cm-1): i2041.4420 59.9725 86.8843 109.5078 160.7342 223.1935 287.6118 298.6871 339.9631 375.7084 432.4578 474.3290 500.9809 536.8023 620.9090 642.7776 672.1278 705.9441 766.8426 818.8332 844.1888 925.6492 950.5938 968.0043 977.0180 1010.8574 1038.5672 1066.2257 1090.4219 1122.4859 1133.7137 1201.9353 1275.9620 1295.1361 1333.6604 1371.4590 1402.0649 1424.4633 1446.4443 1476.4381 1483.2914 1501.5081 1691.9015 1766.3815 3079.7225 3097.4247 3107.1020 3153.1947 3182.8567 3204.9519 3269.6756 Zero-point correction (Hartree): 0.136707 TS.isoprene3NO34OO.1-6Hshift.b.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87742315 Electronic state : 2-A Cartesian coordinates (Angs): O 2.859845 -0.369478 -0.695012 H 2.379980 0.758764 -0.672516 C 1.439484 1.681340 -0.544757 O 2.356075 -0.924371 0.457296 C 0.501199 0.964514 0.306835 C 1.077170 -1.470036 0.189631 C 0.086706 -0.377816 -0.254601 H 1.888841 2.575629 -0.127966 H 1.152758 1.766678 -1.590735 H 1.154412 -2.260334 -0.556888 H 0.749732 -1.882563 1.143264 C 0.120390 1.363751 1.522045 H 0.467053 2.303352 1.929032 H -0.559027 0.773998 2.123320 O -1.171273 -0.836095 0.254425 H 0.031973 -0.325471 -1.339956 N -2.276360 -0.150089 -0.243558 O -3.292847 -0.472980 0.281472 O -2.086912 0.649180 -1.112876 Rotational constants (GHz): 2.1040300 0.7276700 0.6563900 Vibrational harmonic frequencies (cm-1): i2046.6794 59.6057 76.4826 92.8200 117.1475 196.3753 277.8417 293.0407 327.6343 364.3155 401.5955 476.5496 496.8692 547.4443 621.7034 640.4643 703.0708 738.3057 748.3255 819.0556 842.9715 932.0203 959.4783 974.7274 993.2153 1025.6839 1053.1500 1066.2137 1075.6570 1128.7971 1165.0003 1223.3652 1279.0266 1292.8179 1341.6589 1376.3488 1397.6001 1436.3661 1440.7492 1477.9370 1483.1835 1491.8562 1688.4723 1770.8195 3085.3366 3110.2373 3123.4617 3150.3092 3170.9416 3208.0517 3261.3285 Zero-point correction (Hartree): 0.136748 TS.isoprene3NO34OO.1-6Hshift.b.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87571632 Electronic state : 2-A Cartesian coordinates (Angs): O -2.550601 -1.384213 0.054761 H -2.639716 -0.279543 0.570237 C -2.243061 0.892254 1.027857 O -1.659194 -1.163501 -0.966059 C -1.070327 1.124337 0.197178 C -0.343213 -1.204869 -0.441992 C 0.007642 0.075409 0.357756 H -3.064014 1.587866 0.895048 H -2.052628 0.617720 2.062653 H -0.223020 -2.100266 0.163047 H 0.302252 -1.258494 -1.319031 C -0.990419 2.104211 -0.707264 H -1.805418 2.806049 -0.818965 H -0.118951 2.238369 -1.330793 O 1.228446 0.662105 -0.131142 H 0.144793 -0.156336 1.413294 N 2.361497 -0.087866 0.118279 O 3.358203 0.419040 -0.284286 O 2.218458 -1.131975 0.693646 Rotational constants (GHz): 1.9527100 0.7434600 0.6159100 Vibrational harmonic frequencies (cm-1): i1975.9748 43.8311 88.9108 98.7647 123.3028 164.5852 273.4048 316.5584 335.1384 382.9396 419.2714 472.5874 496.2206 539.6338 619.3883 649.8655 681.9296 721.2638 757.5745 820.9163 874.2959 949.1072 963.4821 977.2432 984.6794 1027.2468 1032.1964 1071.2123 1091.2183 1122.7615 1136.0591 1215.1482 1277.4933 1313.8026 1345.1999 1358.1926 1398.6960 1432.7009 1442.2557 1469.2860 1480.5673 1495.8746 1683.7751 1761.1479 3093.8857 3108.3538 3115.0169 3160.8299 3180.7685 3209.4583 3274.5747 Zero-point correction (Hartree): 0.136810 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene3NO34OO.ringclose5.dutc 1.229e+42 0.00 0.00 2.458e+42 88.5 TS.isoprene3NO34OO.ringclose5.dumc 1.200e+42 1.20 1.20 3.158e+41 11.4 TS.isoprene3NO34OO.ringclose5.udtc 1.431e+42 4.05 4.05 3.086e+39 0.111 TS.isoprene3NO34OO.ringclose5.udpc 1.203e+42 4.74 4.74 7.969e+38 0.0287 TS.isoprene3NO34OO.ringclose5.dupc 1.211e+42 7.83 7.83 4.398e+36 0.000158 TS.isoprene3NO34OO.ringclose5.udmc 7.971e+41 10.94 10.94 1.515e+34 5.45e-07 TS.isoprene3NO34OO.ringclose5.udml 5.679e+41 12.60 12.60 6.476e+32 2.33e-08 Total 2.778e+42 100 TS.isoprene3NO34OO.ringclose5.dumc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89024045 Electronic state : 2-A Cartesian coordinates (Angs): O 2.118593 0.847664 -0.670055 O 1.000859 1.603505 -0.885326 C 0.270389 1.491323 0.310607 C 0.054983 -0.012233 0.506494 C 1.340275 -0.718964 0.128577 C 1.391096 -1.563654 -0.955519 C 2.319732 -0.870254 1.258719 H 0.844479 1.894032 1.147791 H -0.662647 2.036507 0.192029 H -0.214383 -0.244498 1.534816 O -0.982220 -0.487162 -0.369519 H 2.014052 -1.686992 1.913986 H 2.379755 0.044101 1.847130 H 3.310531 -1.089013 0.866428 N -2.269244 -0.194257 0.042162 O -2.404806 0.393055 1.080475 O -3.098942 -0.583114 -0.714217 H 2.273377 -2.164757 -1.120306 H 0.612827 -1.578471 -1.701139 Rotational constants (GHz): 1.9929900 0.7683200 0.7075500 Vibrational harmonic frequencies (cm-1): i688.3308 63.8717 93.6437 108.7803 171.9421 187.9588 223.2361 259.0652 297.3636 327.2515 393.2654 433.1643 485.4806 550.0075 575.8401 622.3948 745.5112 758.4290 819.4997 852.4617 888.8303 919.2331 955.7343 976.5129 983.4955 1014.8194 1032.5220 1053.6590 1105.1917 1129.9286 1248.6027 1276.0339 1313.6520 1359.0559 1382.4447 1402.8985 1421.1503 1432.4713 1484.8612 1490.2816 1494.2522 1540.4062 1761.5319 3067.8399 3074.8327 3130.8766 3136.8370 3159.0909 3165.8104 3185.3002 3292.1537 Zero-point correction (Hartree): 0.140903 TS.isoprene3NO34OO.ringclose5.dupc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87957624 Electronic state : 2-A Cartesian coordinates (Angs): O -1.895688 0.912399 0.645943 O -0.854060 1.754627 0.410851 C -0.404891 1.411466 -0.876840 C -0.210537 -0.116582 -0.911592 C -1.145105 -0.764780 0.100838 C -0.686558 -1.243006 1.303679 C -2.402177 -1.336355 -0.496989 H -1.174530 1.671049 -1.606296 H 0.509144 1.963458 -1.079737 H -0.492308 -0.472862 -1.901343 O 1.150822 -0.599238 -0.890896 H -2.178290 -2.267433 -1.019739 H -2.842792 -0.636357 -1.205847 H -3.133064 -1.540301 0.282483 N 2.034505 -0.122109 0.061671 O 1.654407 0.736061 0.803966 O 3.099296 -0.648669 -0.001198 H -1.336670 -1.853370 1.913644 H 0.264371 -0.955308 1.721231 Rotational constants (GHz): 1.9052500 0.9078000 0.7903200 Vibrational harmonic frequencies (cm-1): i724.3495 54.1051 74.0806 117.4648 191.2645 219.5413 226.9268 280.0532 286.7400 320.9643 385.8464 419.0934 488.3482 534.1644 568.0269 642.0281 693.1741 771.9326 816.2439 837.3905 850.3891 915.4427 942.0378 980.9027 984.3420 1021.5098 1037.5014 1065.5386 1087.2322 1126.4912 1246.9197 1285.0201 1326.2260 1372.4025 1395.5088 1406.0614 1422.5616 1440.2459 1486.2399 1490.9180 1496.4194 1546.7894 1763.8159 3065.2554 3071.9502 3117.7109 3133.5353 3157.9716 3163.7140 3185.8405 3290.0113 Zero-point correction (Hartree): 0.140800 TS.isoprene3NO34OO.ringclose5.dutc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.02700187 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.91271236 T1 diagnostic: 0.028877 E(MP2/Aug-CC-pVTZ) (Hartree): -624.87189557 E(MP3/Aug-CC-pVTZ) (Hartree): -624.88173482 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.89422569 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.89885256 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.66470933 E(UHF/Aug-CC-pVTZ) (Hartree): -622.63931514 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.89217255 Electronic state : 2-A Cartesian coordinates (Angs): O 2.341677 -0.193187 0.569499 O 1.853043 -1.460638 0.420339 C 1.164596 -1.420849 -0.803797 C 0.140682 -0.289609 -0.676746 C 0.764226 0.831986 0.132824 C 0.338960 1.070301 1.417226 C 1.412376 1.911746 -0.681271 H 1.856627 -1.189069 -1.615447 H 0.690048 -2.386928 -0.960504 H -0.160184 0.072567 -1.657856 O -0.994658 -0.879570 -0.028891 H 0.642749 2.538740 -1.134409 H 2.023454 1.482735 -1.474632 H 2.048634 2.532288 -0.054196 N -2.138534 -0.091212 -0.044377 O -2.115946 0.908935 -0.703050 O -3.019760 -0.541839 0.613920 H 0.673156 1.953528 1.940910 H -0.244640 0.343570 1.962819 Rotational constants (GHz): 1.9092500 0.8648300 0.7385000 Vibrational harmonic frequencies (cm-1): i674.3263 66.8826 74.1240 100.6392 192.4514 197.3781 222.3258 260.0194 312.1676 344.4657 377.4193 424.0704 492.7985 556.9730 579.3748 643.1701 697.6893 768.1791 817.6377 855.7545 873.8547 939.6334 953.2092 977.0921 984.5343 1016.0456 1021.3195 1051.5015 1086.6924 1153.8993 1250.2689 1281.6870 1319.2033 1357.7274 1393.3225 1401.1154 1420.1966 1435.7173 1483.7211 1487.0470 1493.8589 1546.6244 1766.2709 3065.0973 3075.8380 3129.1813 3133.4548 3158.1135 3160.2712 3178.3353 3278.9239 Zero-point correction (Hartree): 0.140921 TS.isoprene3NO34OO.ringclose5.udmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87482977 Electronic state : 2-A Cartesian coordinates (Angs): O -1.433803 -0.574752 1.216597 O -1.634452 -1.550122 0.286108 C -0.466740 -1.571302 -0.500884 C -0.185359 -0.100893 -0.906054 C -1.031369 0.846246 -0.073961 C -0.487475 1.866149 0.665502 C -2.428603 1.013736 -0.618305 H 0.370843 -1.972803 0.065312 H -0.680115 -2.203285 -1.359865 H -0.472328 0.045387 -1.947361 O 1.218371 0.199990 -1.018592 H -2.892686 0.047905 -0.808943 H -2.391982 1.569246 -1.557391 H -3.044555 1.562966 0.089406 N 2.042138 0.016959 0.086514 O 1.535077 -0.284632 1.126358 O 3.188638 0.204555 -0.170021 H -1.135379 2.630096 1.070301 H 0.557857 1.917842 0.921561 Rotational constants (GHz): 1.9535100 0.8883400 0.7939700 Vibrational harmonic frequencies (cm-1): i753.6026 58.3432 80.7012 150.5256 199.3164 211.8580 235.1899 289.9310 328.0827 342.4511 388.7941 404.0378 491.7590 511.6403 558.9548 614.8843 686.6707 775.7556 805.4352 819.7359 858.5035 919.0560 937.9614 978.2443 1016.5007 1022.3165 1046.0285 1072.8926 1105.4429 1107.7023 1250.0303 1284.2730 1304.7973 1360.2893 1389.7060 1405.1710 1425.3308 1432.9243 1483.5819 1499.6242 1504.3994 1545.1381 1765.6825 3064.3162 3105.3046 3108.2154 3134.4004 3165.3449 3166.7579 3189.5943 3292.6567 Zero-point correction (Hartree): 0.141010 TS.isoprene3NO34OO.ringclose5.udml ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87186550 Electronic state : 2-A Cartesian coordinates (Angs): O 0.467158 -0.368890 -1.308818 O 0.834363 -1.579276 -0.791980 C 0.488285 -1.579473 0.593664 C 0.358945 -0.121513 1.033466 C 1.207333 0.728455 0.108515 C 0.826289 2.009149 -0.221489 C 2.666613 0.362937 0.087707 H -0.430920 -2.128601 0.774964 H 1.317399 -2.062331 1.111491 H 0.700128 -0.020205 2.064365 O -0.989286 0.372530 1.136397 H 2.817789 -0.636392 -0.316476 H 3.068025 0.382996 1.103726 H 3.226427 1.073975 -0.514285 N -1.840056 0.155884 0.024178 O -2.225562 1.157970 -0.485578 O -2.143039 -0.972514 -0.202708 H 1.524415 2.656717 -0.730838 H -0.176734 2.366759 -0.051875 Rotational constants (GHz): 1.8082900 1.0842900 0.8880700 Vibrational harmonic frequencies (cm-1): i781.3211 66.9935 107.5695 125.0444 178.3534 209.2460 261.9616 293.2375 321.5239 342.7488 370.7428 437.3138 508.6132 539.3077 575.0949 634.9364 664.8758 750.6865 823.7262 836.0707 869.7736 899.7808 926.9356 955.9324 980.9856 1013.4059 1025.4459 1054.6410 1095.2133 1103.6757 1222.5486 1253.8534 1312.8286 1362.3319 1383.0047 1396.5583 1422.1255 1430.5583 1483.5527 1493.8185 1508.6073 1534.8212 1776.4817 3061.3633 3093.6782 3108.9897 3131.4742 3164.4475 3166.5997 3186.5028 3292.6937 Zero-point correction (Hartree): 0.140701 TS.isoprene3NO34OO.ringclose5.udpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88471195 Electronic state : 2-A Cartesian coordinates (Angs): O 1.895832 -0.517760 -1.158452 O 1.574974 -1.630925 -0.438237 C 0.215325 -1.478275 -0.116545 C 0.035200 -0.045519 0.448025 C 1.293498 0.762414 0.205643 C 1.265619 1.941838 -0.497541 C 2.366206 0.525053 1.233224 H -0.398142 -1.566501 -1.016016 H -0.040410 -2.256892 0.596386 H -0.183651 -0.066364 1.514667 O -1.046388 0.629199 -0.217348 H 2.555091 -0.539755 1.358073 H 2.051046 0.932418 2.195562 H 3.290040 1.012639 0.931997 N -2.295303 0.110427 0.060127 O -2.351345 -0.832168 0.802295 O -3.176356 0.686773 -0.490988 H 2.141895 2.573367 -0.509221 H 0.422425 2.224089 -1.107335 Rotational constants (GHz): 2.0120400 0.7796000 0.6766900 Vibrational harmonic frequencies (cm-1): i722.3981 57.5211 96.2645 104.0332 168.9358 204.1918 225.2529 264.3012 335.7402 346.7333 399.1435 421.0297 486.4051 530.4619 566.6529 626.6079 691.2345 751.8732 820.6323 862.6660 872.1847 933.8971 962.9181 987.1129 1008.3606 1021.0427 1053.7868 1076.8046 1080.4105 1122.5930 1255.1919 1292.5087 1309.3639 1349.8390 1382.9342 1403.5840 1427.1856 1431.9677 1482.9204 1486.8968 1500.6339 1542.0629 1760.8801 3065.9132 3072.0453 3114.9376 3134.2847 3166.1954 3169.8548 3184.0382 3289.3635 Zero-point correction (Hartree): 0.141022 TS.isoprene3NO34OO.ringclose5.udtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88581831 Electronic state : 2-A Cartesian coordinates (Angs): O -2.296470 -0.156697 0.833320 O -2.386438 -1.025861 -0.220267 C -1.115174 -1.611680 -0.295378 C -0.126704 -0.435818 -0.464616 C -0.722549 0.823650 0.141461 C -0.205841 1.342786 1.301712 C -1.439940 1.696986 -0.845983 H -0.880104 -2.137698 0.631028 H -1.109818 -2.293207 -1.142529 H 0.093183 -0.259722 -1.515290 O 1.067434 -0.876842 0.190121 H -2.162439 1.113388 -1.415297 H -0.714865 2.122702 -1.542958 H -1.961311 2.504673 -0.338437 N 2.200194 -0.121224 -0.095821 O 2.098932 0.745662 -0.914865 O 3.149437 -0.458838 0.535147 H -0.520595 2.316404 1.647272 H 0.452671 0.767095 1.936136 Rotational constants (GHz): 2.0541000 0.8058200 0.7053300 Vibrational harmonic frequencies (cm-1): i713.0733 53.5508 71.2305 97.5915 198.5075 218.8335 241.9780 264.4572 318.2734 341.3553 378.5621 422.6809 490.9355 532.5073 572.7413 609.5837 721.0676 744.2837 818.1393 821.6196 875.2644 935.8074 945.5829 979.4028 1018.1197 1025.7476 1055.3567 1066.5123 1099.6665 1145.9187 1260.1274 1284.9328 1316.0274 1346.6965 1390.1079 1403.6756 1424.3590 1437.1516 1483.2723 1494.8540 1498.5189 1547.0916 1768.1090 3061.2014 3082.3387 3127.6950 3129.9351 3162.9974 3165.2195 3174.3865 3274.2627 Zero-point correction (Hartree): 0.141015 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene3NO34OO.ringclose5.ddtc 1.580e+42 0.00 0.00 3.159e+42 78.3 TS.isoprene3NO34OO.ringclose5.ddpc 1.919e+42 0.89 0.89 8.507e+41 21.1 TS.isoprene3NO34OO.ringclose5.uutc 1.137e+42 2.89 2.89 1.726e+40 0.428 TS.isoprene3NO34OO.ringclose5.uumc 1.541e+42 3.75 3.75 5.478e+39 0.136 TS.isoprene3NO34OO.ringclose5.ddcc 1.940e+42 7.13 7.13 2.298e+37 0.00057 TS.isoprene3NO34OO.ringclose5.ddmc 1.933e+42 7.13 7.13 2.274e+37 0.000564 TS.isoprene3NO34OO.ringclose5.uupc 8.023e+41 8.98 8.98 4.188e+35 1.04e-05 Total 4.033e+42 100 TS.isoprene3NO34OO.ringclose5.ddcc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87886119 Electronic state : 2-A Cartesian coordinates (Angs): O -2.200459 -0.323313 0.713122 O -1.999156 -1.470677 -0.014490 C -0.595902 -1.597024 -0.073392 C -0.205671 -0.276983 -0.762765 C -0.960011 0.871864 -0.104089 C -1.831467 1.579877 -0.902420 C -0.386855 1.518914 1.124034 H -0.187641 -1.697427 0.925926 H -0.363004 -2.465395 -0.686566 H -0.554044 -0.356918 -1.790795 O 1.187128 -0.004921 -1.006433 H 0.556313 2.014776 0.885158 H -0.204271 0.786783 1.905336 H -1.076982 2.272867 1.496687 N 2.109020 -0.085413 0.026647 O 1.753943 -0.535504 1.077539 O 3.183058 0.307491 -0.296008 H -2.304907 2.479318 -0.536533 H -2.145269 1.199394 -1.863789 Rotational constants (GHz): 1.9542600 0.8442400 0.7490400 Vibrational harmonic frequencies (cm-1): i711.7367 43.8950 53.7322 110.8519 210.1545 210.8624 261.7865 271.9992 294.3648 310.3688 397.0682 417.4781 477.5694 539.9663 569.1800 596.4638 687.4036 765.6933 802.8388 817.1594 852.4371 925.4482 932.6046 981.1986 1007.2526 1033.4397 1072.5869 1076.0601 1080.7784 1146.1872 1268.0783 1312.0496 1330.6332 1354.5828 1380.7055 1400.0414 1415.7863 1447.2680 1488.6367 1498.1570 1506.8626 1541.4598 1766.2447 3068.5439 3117.3212 3123.0494 3139.3826 3171.8443 3176.9431 3195.5943 3272.1808 Zero-point correction (Hartree): 0.141069 TS.isoprene3NO34OO.ringclose5.ddmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87886102 Electronic state : 2-A Cartesian coordinates (Angs): O 2.199829 -0.322866 -0.714135 O 1.999449 -1.470280 0.013620 C 0.596298 -1.597266 0.073354 C 0.205736 -0.277376 0.762896 C 0.959746 0.871906 0.104526 C 1.831840 1.579217 0.902790 C 0.386035 1.519922 -1.122835 H 0.187450 -1.697931 -0.925691 H 0.364256 -2.465696 0.686766 H 0.554026 -0.357393 1.790952 O -1.187152 -0.005805 1.006570 H -0.557932 2.014089 -0.883646 H 0.204762 0.788588 -1.905194 H 1.075192 2.275392 -1.494201 N -2.108848 -0.085567 -0.026752 O -1.753497 -0.534573 -1.078013 O -3.183013 0.306848 0.296080 H 2.304914 2.479025 0.537337 H 2.146417 1.197888 1.863569 Rotational constants (GHz): 1.9542400 0.8443000 0.7491100 Vibrational harmonic frequencies (cm-1): i711.5499 43.8449 53.7088 111.1361 210.0683 211.5274 262.0292 272.3371 294.5757 310.4531 397.0938 417.5218 477.6460 540.0480 569.3011 596.4621 687.3777 765.6702 802.8274 817.1529 852.5565 925.4318 932.6251 981.2077 1007.3619 1033.4446 1072.6400 1076.0733 1080.7833 1146.1444 1268.0634 1312.0580 1330.6125 1354.5826 1380.6654 1400.0604 1415.8002 1447.2721 1488.7645 1498.2990 1506.8810 1541.4638 1766.2567 3068.6802 3117.3441 3123.0115 3139.4546 3171.8442 3176.9453 3195.6276 3272.1917 Zero-point correction (Hartree): 0.141075 TS.isoprene3NO34OO.ringclose5.ddpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88859290 Electronic state : 2-A Cartesian coordinates (Angs): O -2.306604 0.601497 -0.602845 O -1.638480 1.732836 -0.227400 C -0.282763 1.433281 -0.432297 C -0.030439 0.149710 0.380760 C -1.260233 -0.738814 0.284598 C -2.029018 -0.881802 1.415054 C -1.297576 -1.772328 -0.804525 H -0.084716 1.232048 -1.488689 H 0.299561 2.279721 -0.080912 H 0.190399 0.389093 1.417643 O 1.058653 -0.616980 -0.161855 H -0.635667 -2.602443 -0.559783 H -0.975791 -1.347295 -1.752737 H -2.312283 -2.149213 -0.914019 N 2.315364 -0.080161 0.059199 O 2.378528 0.960269 0.652460 O 3.191132 -0.749278 -0.384637 H -2.854610 -1.578372 1.430102 H -1.900101 -0.229445 2.266667 Rotational constants (GHz): 1.9958600 0.7755900 0.6586200 Vibrational harmonic frequencies (cm-1): i702.7682 51.6039 75.2208 101.2426 163.3237 202.4376 219.5885 260.6833 308.9408 323.0602 403.4410 417.5984 456.3883 542.3912 576.8303 601.1170 697.6944 751.8730 819.8415 834.0349 852.2057 938.7303 956.8319 983.5562 1008.2121 1038.8409 1064.4337 1080.7850 1108.7230 1117.3595 1266.7661 1303.6076 1323.3825 1339.7279 1368.8932 1400.9435 1414.6106 1444.8412 1485.3181 1493.3718 1501.4066 1549.4165 1765.1148 3063.6634 3077.8691 3140.3130 3149.0223 3164.8047 3172.5633 3176.0705 3272.8619 Zero-point correction (Hartree): 0.140863 TS.isoprene3NO34OO.ringclose5.ddtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88992382 Electronic state : 2-A Cartesian coordinates (Angs): O -2.433303 0.083308 0.479778 O -2.418133 -1.050677 -0.288606 C -1.154387 -1.610260 -0.058325 C -0.152934 -0.503763 -0.436033 C -0.715219 0.834690 0.010819 C -1.150014 1.706668 -0.956646 C -0.320118 1.322691 1.373424 H -1.030176 -1.867609 0.995472 H -1.056518 -2.493466 -0.685019 H 0.037404 -0.502750 -1.506299 O 1.046569 -0.868304 0.258206 H 0.705979 1.695054 1.359905 H -0.388515 0.523586 2.108429 H -0.973952 2.137445 1.676812 N 2.177867 -0.150550 -0.108798 O 2.057376 0.664354 -0.977665 O 3.142429 -0.457457 0.514386 H -1.469847 2.704457 -0.694354 H -1.272917 1.387194 -1.981583 Rotational constants (GHz): 2.0617500 0.8102100 0.7108600 Vibrational harmonic frequencies (cm-1): i675.6247 62.6821 69.5754 94.0899 185.2148 208.8921 216.9325 260.9576 290.1829 339.0312 387.6978 409.9270 469.2542 540.9337 570.1599 611.6198 724.5324 746.7951 793.7366 821.0587 850.4983 938.6563 944.0750 981.3376 1005.3772 1038.2318 1061.9599 1065.1319 1109.8658 1145.9984 1270.4344 1302.6972 1322.4953 1341.4769 1366.1107 1398.3465 1415.3615 1446.9811 1486.9592 1489.2962 1498.9498 1551.3902 1767.2464 3068.4924 3075.9846 3134.7509 3137.9484 3161.1740 3165.1195 3172.8927 3273.3327 Zero-point correction (Hartree): 0.140772 TS.isoprene3NO34OO.ringclose5.uumc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88418860 Electronic state : 2-A Cartesian coordinates (Angs): O 2.323729 0.888325 -0.193183 O 1.305418 1.511958 -0.855176 C 0.261663 1.544310 0.085946 C 0.036980 0.082269 0.514842 C 1.304357 -0.724912 0.269202 C 1.990838 -1.187402 1.367091 C 1.437901 -1.417977 -1.059283 H 0.559163 2.134517 0.953411 H -0.611800 1.980893 -0.392469 H -0.261749 0.026529 1.557662 O -0.985613 -0.548953 -0.283989 H 1.230318 -0.726641 -1.873172 H 0.728263 -2.242190 -1.125083 H 2.447390 -1.807042 -1.167617 N -2.274397 -0.151673 0.017592 O -2.416663 0.664590 0.886761 O -3.097879 -0.691452 -0.648081 H 2.834050 -1.851601 1.244554 H 1.772766 -0.826231 2.362124 Rotational constants (GHz): 1.9748500 0.7751700 0.6937000 Vibrational harmonic frequencies (cm-1): i739.9878 42.1421 98.1357 101.5609 167.8412 213.9159 249.6573 264.4083 305.4740 321.5035 402.4784 459.4191 474.1602 530.2857 563.5362 620.0496 741.2328 749.8472 820.7857 860.9632 874.0839 913.3150 954.3900 983.5510 987.5256 1016.2135 1054.7130 1065.8885 1083.5010 1123.2115 1275.2959 1291.9641 1302.5186 1360.7953 1365.8881 1405.3987 1415.0059 1441.0238 1481.4042 1483.7706 1498.7585 1540.7172 1759.9559 3078.7798 3084.3363 3145.4260 3148.2267 3163.8750 3169.4734 3171.0095 3270.1400 Zero-point correction (Hartree): 0.141013 TS.isoprene3NO34OO.ringclose5.uupc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.87610518 Electronic state : 2-A Cartesian coordinates (Angs): O -2.175967 0.727791 0.422934 O -1.139171 1.613226 0.499542 C -0.510987 1.500812 -0.753689 C -0.235845 -0.005396 -0.963416 C -1.092455 -0.836261 -0.011879 C -2.017962 -1.682389 -0.578781 C -0.556217 -1.141788 1.360122 H -1.202478 1.832553 -1.528736 H 0.384404 2.114229 -0.751290 H -0.498902 -0.266776 -1.985710 O 1.147998 -0.426180 -0.974865 H -0.351568 -0.228447 1.911191 H 0.369589 -1.716618 1.284314 H -1.279664 -1.741197 1.907712 N 1.997109 -0.024663 0.046279 O 1.605666 0.799330 0.819751 O 3.053511 -0.569479 -0.003114 H -2.558739 -2.392503 0.029716 H -2.297900 -1.595964 -1.619279 Rotational constants (GHz): 1.8658300 0.9270200 0.8070000 Vibrational harmonic frequencies (cm-1): i758.8936 51.5423 77.1283 142.4059 207.7102 237.5265 272.5305 290.6254 300.9838 318.8269 409.7284 460.6592 486.2758 532.1952 561.3626 640.1936 689.8440 767.8951 816.2978 826.2140 863.0388 900.6394 936.6298 985.0645 991.6223 1027.2668 1059.6212 1063.8509 1081.7639 1119.3363 1272.2935 1300.6615 1305.3716 1370.5652 1376.0709 1405.2298 1414.6568 1442.8509 1487.0612 1489.6800 1504.2729 1537.5416 1764.6368 3064.8127 3084.9981 3131.2655 3139.0077 3168.5170 3179.1346 3179.6878 3268.3708 Zero-point correction (Hartree): 0.141259 TS.isoprene3NO34OO.ringclose5.uutc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.88547487 Electronic state : 2-A Cartesian coordinates (Angs): O 2.495664 0.004269 0.263495 O 2.001697 -1.256254 0.461670 C 1.206617 -1.484081 -0.671935 C 0.159696 -0.358348 -0.685931 C 0.737296 0.873509 -0.004094 C 1.084784 1.944927 -0.789645 C 0.410689 1.057601 1.451294 H 1.817518 -1.416092 -1.572653 H 0.747595 -2.466129 -0.580247 H -0.158309 -0.133826 -1.701057 O -0.961751 -0.895846 0.038925 H 0.597887 0.140482 2.005448 H -0.640136 1.327447 1.574375 H 1.018879 1.858141 1.864957 N -2.123051 -0.144036 -0.041204 O -2.109125 0.824767 -0.747260 O -3.007699 -0.581820 0.621756 H 1.409744 2.872944 -0.342389 H 1.123405 1.862699 -1.866826 Rotational constants (GHz): 1.9539300 0.8574600 0.7401600 Vibrational harmonic frequencies (cm-1): i713.9757 61.0310 73.5763 100.0799 204.7926 216.1221 261.2254 268.4846 301.0552 319.4420 395.2043 454.6808 480.2599 528.5500 563.4053 636.1060 704.4374 763.5826 820.8587 852.2588 864.2873 938.0616 950.1460 981.7417 983.4245 1008.4496 1037.7022 1057.8268 1074.4375 1151.1526 1265.1139 1292.6647 1308.0759 1346.4313 1367.8451 1404.3228 1417.8549 1440.6298 1482.1860 1488.8204 1494.6632 1541.8912 1762.6251 3066.9860 3083.5869 3136.1389 3137.4133 3160.5264 3169.4084 3171.3118 3269.8918 Zero-point correction (Hartree): 0.140929 ################################################################################# Z-1-NO3-isoprene-4-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- isoprene1NO34OZ.cpmt 4.505e+42 0.00 0.00 9.009e+42 31.2 isoprene1NO34OZ.ppmc 3.542e+42 0.29 0.29 4.327e+42 15 isoprene1NO34OZ.tcpt 3.393e+42 0.33 0.33 3.880e+42 13.4 isoprene1NO34OZ.pptt 2.454e+43 1.65 1.65 3.023e+42 10.5 isoprene1NO34OZ.tptc 1.585e+43 1.63 1.63 2.032e+42 7.03 isoprene1NO34OZ.cptc 7.408e+42 1.32 1.32 1.588e+42 5.49 isoprene1NO34OZ.lctc 6.086e+42 1.27 1.27 1.424e+42 4.93 isoprene1NO34OZ.lmpt 3.697e+42 1.05 1.05 1.250e+42 4.32 isoprene1NO34OZ.tctt 9.372e+42 1.62 1.62 1.207e+42 4.18 isoprene1NO34OZ.lmtc 6.829e+42 2.13 2.13 3.726e+41 1.29 isoprene1NO34OZ.pmmc 9.812e+42 2.39 2.39 3.454e+41 1.19 isoprene1NO34OZ.pppc 1.341e+43 2.88 2.88 2.056e+41 0.711 isoprene1NO34OZ.lmmt 4.220e+42 2.52 2.52 1.191e+41 0.412 isoprene1NO34OZ.lptc 8.998e+42 3.15 3.15 8.828e+40 0.305 isoprene1NO34OZ.lpmt 4.014e+42 3.28 3.28 3.176e+40 0.11 isoprene1NO34OZ.ccpt 1.549e+42 6.31 6.31 7.263e+37 0.000251 Total 2.890e+43 100 isoprene1NO34OZ.ccpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74036343 Electronic state : 2-A Cartesian coordinates (Angs): O 0.828257 1.745922 -0.686087 C -0.230735 2.039404 0.113748 C -1.421371 1.114832 0.133547 C -1.573476 -0.193877 -0.043231 C -0.585398 -1.293159 -0.331974 O 0.734880 -0.991688 -0.774650 N 1.601279 -0.591978 0.216298 O 2.722325 -0.472260 -0.155280 O 1.143558 -0.416541 1.314704 H 0.214568 2.068053 1.129677 H -0.571910 3.068581 -0.062535 H -2.333153 1.655806 0.369599 C -2.948265 -0.804781 0.083498 H -0.528899 -1.942979 0.543849 H -0.966110 -1.889599 -1.161668 H -3.266022 -1.246632 -0.863261 H -3.683869 -0.062286 0.380226 H -2.950263 -1.605084 0.827007 Rotational constants (GHz): 2.0293500 1.1247000 0.8507900 Vibrational harmonic frequencies (cm-1): 55.8653 61.6166 120.8119 139.5487 161.9511 202.4163 234.6523 270.0064 330.4170 365.4869 439.9024 449.4093 636.9482 685.4155 705.8415 736.5265 818.1104 831.0230 860.7202 930.3238 956.7485 998.0680 1040.2630 1087.3235 1116.8190 1123.1078 1166.0429 1168.7532 1328.7115 1349.2990 1374.9301 1389.5003 1410.1652 1418.2552 1442.9293 1475.3167 1487.1937 1499.3778 1761.3053 1778.7435 2901.8895 3002.7013 3051.6460 3073.6541 3102.7009 3120.0450 3151.2472 3161.9346 Zero-point correction (Hartree): 0.136635 isoprene1NO34OZ.cpmt ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97129168 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87450349 T1 diagnostic: 0.023219 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83671165 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85640727 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84415043 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86184350 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87392256 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86534345 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75016738 Electronic state : 2-A Cartesian coordinates (Angs): O -2.611557 -1.226903 0.772757 C -2.246963 -0.898157 -0.504856 C -1.705117 0.493001 -0.712599 C -0.695315 1.028386 -0.036186 C 0.010300 0.279137 1.059670 O 1.440249 0.269178 0.851177 N 1.864751 -0.601938 -0.131970 O 3.026127 -0.506289 -0.374438 O 1.053092 -1.343575 -0.613457 H -1.477185 -1.646959 -0.775386 H -3.079129 -1.112841 -1.187381 H -2.185354 1.087390 -1.482197 C -0.193598 2.419756 -0.287606 H -0.072211 0.812069 2.006579 H -0.345114 -0.735797 1.195790 H -0.266629 3.023887 0.619344 H -0.764974 2.904720 -1.075404 H 0.858207 2.409065 -0.576412 Rotational constants (GHz): 1.9885100 0.9366800 0.7608900 Vibrational harmonic frequencies (cm-1): 38.4304 66.1088 79.7815 102.8254 145.9951 185.0732 235.7394 273.6956 353.3367 373.2723 430.8569 521.3962 591.2887 631.1040 686.7730 723.0314 815.4844 823.9525 870.3427 930.9032 968.5738 980.1543 1042.1115 1064.0991 1084.9680 1125.6037 1134.1771 1225.0690 1308.8735 1348.7336 1361.1170 1376.7819 1390.0652 1416.9424 1426.3243 1479.7464 1491.2514 1495.8977 1755.4348 1767.5067 2919.1314 3017.4696 3058.2616 3108.9614 3114.1513 3156.5796 3176.5521 3189.1368 Zero-point correction (Hartree): 0.136378 isoprene1NO34OZ.cptc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74809978 Electronic state : 2-A Cartesian coordinates (Angs): O -2.248436 -1.820889 0.301881 C -2.783415 -0.844330 -0.491414 C -2.300668 0.558558 -0.243079 C -1.066565 0.905526 0.106633 C 0.012131 -0.117800 0.326705 O 1.203752 0.433305 -0.273243 N 2.335970 -0.330183 -0.084089 O 2.221418 -1.349171 0.536477 O 3.309373 0.142713 -0.582248 H -2.704798 -1.122003 -1.553874 H -3.866741 -0.900118 -0.280899 H -3.039247 1.342882 -0.366100 C -0.679293 2.333086 0.362349 H 0.193723 -0.276552 1.390469 H -0.203713 -1.080279 -0.131219 H -1.546158 2.986138 0.298041 H 0.070318 2.668071 -0.353622 H -0.237168 2.435234 1.355718 Rotational constants (GHz): 2.2198800 0.7547100 0.5977200 Vibrational harmonic frequencies (cm-1): 39.5529 55.6057 71.5344 130.9286 155.1173 172.8156 183.9019 238.1700 287.1250 376.6224 411.6384 498.9734 622.1481 676.2574 729.8592 768.5236 823.5661 858.8505 873.5729 959.6776 967.8144 989.5882 1048.2626 1075.3916 1088.1146 1120.5177 1166.7610 1226.3665 1286.0539 1344.0063 1350.7735 1367.3383 1390.1581 1418.1488 1437.9521 1479.1493 1491.9491 1496.5382 1757.1713 1768.0456 2943.3702 2983.0682 3062.0163 3084.7829 3123.2092 3142.8486 3159.0852 3177.7656 Zero-point correction (Hartree): 0.136418 isoprene1NO34OZ.lctc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74766848 Electronic state : 2-A Cartesian coordinates (Angs): O 0.096891 1.876761 0.839441 C 1.089262 1.940756 -0.098967 C 1.966252 0.727333 -0.249732 C 1.617590 -0.533921 -0.022288 C 0.221759 -0.926144 0.392673 O -0.678218 -0.277896 -0.526376 N -2.004709 -0.316397 -0.146042 O -2.717103 0.304215 -0.871396 O -2.285229 -0.955178 0.828163 H 0.631579 2.229897 -1.058975 H 1.701287 2.817551 0.169422 H 2.980479 0.925925 -0.580142 C 2.580749 -1.674981 -0.158582 H 0.076493 -2.003324 0.319516 H -0.006182 -0.601803 1.404817 H 2.650505 -2.234727 0.776824 H 3.575860 -1.325155 -0.422950 H 2.238543 -2.375065 -0.923499 Rotational constants (GHz): 2.0066500 0.9691300 0.7445900 Vibrational harmonic frequencies (cm-1): 36.8216 53.4202 76.7735 124.2416 153.4020 195.1824 230.9914 240.9330 284.1443 363.6197 395.1042 448.5211 516.0509 640.2291 692.1210 743.4925 819.0619 839.8039 875.0536 948.3375 972.1454 990.3665 1045.5254 1081.5618 1090.6508 1124.8415 1152.9389 1209.5791 1282.3775 1350.5222 1352.5170 1384.6153 1397.3133 1417.6448 1441.3515 1483.2749 1495.3656 1506.1166 1757.1964 1769.9912 2961.7555 2974.6784 3051.1869 3097.2223 3103.3628 3154.1891 3156.5240 3172.7565 Zero-point correction (Hartree): 0.135904 isoprene1NO34OZ.lmmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74764155 Electronic state : 2-A Cartesian coordinates (Angs): O 3.011420 -0.989382 0.775245 C 2.979032 -0.462533 -0.497391 C 2.091338 0.762274 -0.341089 C 0.790743 0.703156 -0.065845 C 0.099410 -0.614938 0.144802 O -1.113147 -0.697105 -0.630597 N -2.279721 -0.326787 0.017040 O -3.230416 -0.355316 -0.697990 O -2.217258 -0.032998 1.177166 H 3.971919 -0.147553 -0.827810 H 2.550609 -1.163278 -1.223046 H 2.583772 1.724188 -0.397485 C -0.045649 1.936936 0.088083 H 0.692182 -1.453204 -0.209201 H -0.130142 -0.772907 1.195917 H -0.873212 1.934749 -0.623916 H 0.548282 2.831225 -0.083548 H -0.479403 1.983327 1.087840 Rotational constants (GHz): 2.9591800 0.6862900 0.6355800 Vibrational harmonic frequencies (cm-1): 32.6261 65.3408 93.2082 108.6409 146.0772 220.3698 229.1865 279.7505 346.3943 363.3363 435.8070 508.5822 548.0856 689.7475 694.5038 798.8235 817.0279 863.8925 922.2448 960.7744 979.4633 1026.4238 1062.1346 1073.6237 1091.3739 1105.4941 1191.8790 1243.7128 1308.9902 1315.2679 1349.5357 1380.1384 1414.3334 1423.9581 1468.1558 1481.6709 1495.6538 1544.5698 1736.6991 1761.0021 3016.7627 3062.4044 3075.2737 3119.9836 3124.5300 3159.2088 3177.9196 3204.4899 Zero-point correction (Hartree): 0.137873 isoprene1NO34OZ.lmpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75006490 Electronic state : 2-A Cartesian coordinates (Angs): O 2.858421 -0.892443 0.765914 C 2.294316 -0.980207 -0.489898 C 1.746402 0.418740 -0.721016 C 0.701179 0.913549 -0.065596 C 0.013201 0.136697 1.020642 O -1.421847 0.211703 0.913905 N -1.954749 -0.544979 -0.113923 O -3.125535 -0.384160 -0.255111 O -1.209566 -1.259115 -0.724371 H 3.044624 -1.204324 -1.252065 H 1.482911 -1.714688 -0.530309 H 2.281723 1.039679 -1.427386 C 0.161650 2.287229 -0.326979 H 0.329992 -0.899610 1.075674 H 0.190311 0.608792 1.986803 H 0.769604 2.812664 -1.059177 H 0.135186 2.870615 0.595656 H -0.863384 2.237790 -0.697349 Rotational constants (GHz): 2.2363300 0.8617500 0.7431500 Vibrational harmonic frequencies (cm-1): 36.9871 66.9492 95.9686 104.5553 140.9569 184.3342 257.0694 285.6286 348.4839 368.9018 429.9893 517.0343 549.7100 674.6292 716.1445 803.2176 824.4837 866.8178 928.3547 961.6749 978.0125 1024.3059 1056.1840 1074.4976 1093.9685 1110.3937 1191.2579 1243.5594 1307.7376 1312.2618 1346.5757 1382.1799 1417.0731 1425.6728 1473.5701 1483.4189 1487.8827 1549.4154 1744.5295 1758.8642 3026.0724 3059.3825 3077.5425 3107.9642 3114.5712 3159.3535 3182.7327 3203.4292 Zero-point correction (Hartree): 0.137953 isoprene1NO34OZ.lmtc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74814154 Electronic state : 2-A Cartesian coordinates (Angs): O 2.666599 -1.544966 0.543423 C 2.591974 -0.954780 -0.699719 C 2.236380 0.485923 -0.370524 C 1.047991 0.873036 0.084621 C -0.045886 -0.115289 0.360683 O -1.215073 0.389533 -0.317421 N -2.364917 -0.334781 -0.074845 O -2.276531 -1.287772 0.646620 O -3.320449 0.099802 -0.636762 H 3.556656 -0.978291 -1.213002 H 1.823331 -1.413538 -1.330576 H 3.035508 1.210457 -0.457112 C 0.739944 2.303231 0.409175 H 0.178957 -1.118193 0.009203 H -0.250793 -0.162518 1.431023 H -0.066203 2.675248 -0.222871 H 1.615482 2.932736 0.270910 H 0.402687 2.392054 1.444046 Rotational constants (GHz): 2.2847000 0.7207200 0.5973800 Vibrational harmonic frequencies (cm-1): 34.6526 59.3929 82.1076 136.7920 145.1360 162.7685 188.3206 255.2977 319.8299 366.8719 421.6891 506.7745 546.4473 648.6626 750.0293 822.3638 834.8322 873.9548 956.4286 966.3930 987.4956 1024.0664 1063.8440 1087.4579 1090.8617 1109.1007 1187.4259 1237.9290 1283.9875 1309.6925 1342.4859 1385.0459 1418.1977 1434.4770 1478.8331 1492.8544 1499.3544 1545.7297 1745.2125 1759.0730 3022.8082 3061.5952 3074.7423 3090.5238 3122.3044 3160.4496 3167.4679 3204.0795 Zero-point correction (Hartree): 0.137751 isoprene1NO34OZ.lpmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74635628 Electronic state : 2-A Cartesian coordinates (Angs): O -2.417564 -1.517426 -0.449967 C -2.804643 -0.431780 0.304659 C -1.978687 0.707449 -0.272650 C -0.702858 0.911490 0.035964 C -0.009165 0.031282 1.048525 O 1.420560 0.116612 0.982897 N 1.975584 -0.509977 -0.122427 O 3.159263 -0.396498 -0.176323 O 1.227777 -1.069073 -0.871488 H -3.867597 -0.210272 0.175281 H -2.586013 -0.573354 1.369081 H -2.467011 1.337800 -1.003365 C 0.092249 2.043151 -0.537927 H -0.204204 0.389441 2.060305 H -0.319721 -1.006801 0.960061 H 0.536621 2.646602 0.254962 H -0.536227 2.676947 -1.158252 H 0.913397 1.670998 -1.153460 Rotational constants (GHz): 2.3948200 0.8405600 0.7313400 Vibrational harmonic frequencies (cm-1): 34.9571 66.1886 80.0537 110.2489 149.0184 213.6679 233.4752 298.4598 350.5883 361.0827 421.6980 493.3048 545.4697 671.9700 725.4764 792.5389 823.9647 856.8643 925.7854 944.1989 978.6346 1023.3659 1064.7317 1076.9912 1107.2571 1116.4772 1183.1296 1249.3975 1310.8661 1316.8655 1349.6801 1385.4869 1414.0391 1421.9479 1479.6402 1481.5610 1493.0723 1544.3350 1744.3973 1764.6844 3015.4598 3061.3637 3067.3254 3089.3905 3116.2441 3157.0965 3159.8057 3209.6993 Zero-point correction (Hartree): 0.137788 isoprene1NO34OZ.lptc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74662121 Electronic state : 2-A Cartesian coordinates (Angs): O -1.980930 -1.756435 -0.828680 C -2.594780 -1.152729 0.247825 C -2.320312 0.326202 0.018170 C -1.131496 0.901254 0.171689 C 0.062867 0.130711 0.656165 O 1.073033 0.312135 -0.355945 N 2.283676 -0.275783 -0.049964 O 2.365928 -0.862140 0.992916 O 3.110132 -0.114041 -0.890806 H -3.674999 -1.320356 0.236413 H -2.180259 -1.490464 1.202990 H -3.152128 0.916051 -0.344461 C -0.903819 2.358507 -0.091191 H 0.434908 0.543149 1.595621 H -0.133803 -0.930582 0.771649 H -1.829572 2.858456 -0.365120 H -0.181242 2.489431 -0.897145 H -0.488703 2.844980 0.793976 Rotational constants (GHz): 2.1006600 0.7720100 0.6421700 Vibrational harmonic frequencies (cm-1): 23.8311 56.2482 92.7345 137.1582 146.5439 157.9734 201.1565 241.4638 310.5382 375.5238 414.8615 501.4120 561.3076 647.3268 749.4770 821.9398 840.0752 875.4132 958.0650 966.7128 988.9692 1029.4241 1058.7650 1090.4928 1096.9508 1112.6002 1183.7356 1243.4378 1294.7134 1313.0775 1348.7144 1386.2206 1418.4071 1438.7943 1479.2897 1492.6454 1504.0503 1545.2602 1749.9127 1760.2429 3025.4859 3060.1564 3072.7096 3080.7793 3119.8930 3159.0458 3174.6915 3200.9701 Zero-point correction (Hartree): 0.137850 isoprene1NO34OZ.pmmc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74659991 Electronic state : 2-A Cartesian coordinates (Angs): O -4.021051 -0.608069 -0.528364 C -2.953817 -0.518985 0.325945 C -2.018610 0.607420 -0.005866 C -0.691525 0.626168 0.073584 C 0.104015 -0.540712 0.588461 O 1.171224 -0.882715 -0.320035 N 2.411073 -0.329988 -0.044230 O 3.221791 -0.585389 -0.876366 O 2.537411 0.312855 0.959446 H -3.429763 -0.338809 1.309448 H -2.466154 -1.495089 0.429385 H -2.529985 1.499613 -0.352702 C 0.105347 1.840824 -0.306425 H 0.528074 -0.331525 1.568283 H -0.476705 -1.455991 0.643930 H -0.548139 2.635030 -0.658653 H 0.813451 1.606970 -1.103893 H 0.684263 2.207959 0.542172 Rotational constants (GHz): 3.3393300 0.5857800 0.5482300 Vibrational harmonic frequencies (cm-1): 27.9240 48.2736 71.0134 87.9127 166.5101 197.1427 240.1808 281.0502 338.3169 413.4548 424.2156 486.9699 552.6896 684.3420 694.5146 717.6192 814.5374 827.7830 894.7708 925.1433 985.4333 1024.2201 1056.5035 1068.7378 1086.0359 1118.1469 1143.5979 1222.3732 1317.2992 1328.3248 1363.1183 1373.3965 1391.4702 1416.0473 1424.8915 1477.5643 1488.3334 1500.5978 1760.5397 1771.1523 2920.5315 3034.5657 3060.6248 3117.1071 3118.8065 3157.9209 3172.9014 3175.8546 Zero-point correction (Hartree): 0.136623 isoprene1NO34OZ.ppmc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75012506 Electronic state : 2-A Cartesian coordinates (Angs): O 3.390598 -1.120428 0.055893 C 2.031472 -0.969122 0.004982 C 1.599252 0.403988 -0.421845 C 0.574670 1.120521 0.028413 C -0.351459 0.643510 1.110586 O -1.688391 0.425618 0.601719 N -1.844641 -0.741831 -0.118854 O -2.906194 -0.827576 -0.648256 O -0.933799 -1.523902 -0.122920 H 1.707155 -1.706235 -0.755212 H 1.567357 -1.324518 0.930333 H 2.229250 0.830441 -1.196533 C 0.245168 2.480987 -0.515227 H -0.013967 -0.249840 1.623740 H -0.526052 1.433008 1.840693 H 0.923148 2.760329 -1.318035 H 0.309549 3.234721 0.272644 H -0.776292 2.505908 -0.898600 Rotational constants (GHz): 1.9266800 0.8877500 0.6808000 Vibrational harmonic frequencies (cm-1): 53.1099 66.8790 73.4979 101.5395 162.8145 203.5164 233.9250 258.7550 322.2812 416.8690 471.5033 503.5878 532.8554 663.5475 698.6096 730.1684 822.7187 848.0515 900.9931 931.8724 983.2275 1021.9703 1046.8255 1071.0955 1085.3580 1122.1412 1144.2112 1220.8705 1306.9065 1322.5311 1351.0546 1371.3333 1393.1526 1416.6843 1425.1422 1481.5022 1494.1714 1500.0794 1757.8915 1777.8845 2923.2214 3050.6747 3055.3647 3107.7654 3110.4992 3156.4198 3168.5958 3185.1874 Zero-point correction (Hartree): 0.136801 isoprene1NO34OZ.pppc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74620852 Electronic state : 2-A Cartesian coordinates (Angs): O -4.045236 -0.451534 0.384116 C -2.867300 -0.698991 -0.274223 C -1.982417 0.508381 -0.385267 C -0.706226 0.632750 -0.032542 C 0.082777 -0.475719 0.604408 O 1.168124 -0.891477 -0.254985 N 2.408500 -0.332671 0.004860 O 2.519164 0.395920 0.949995 O 3.236257 -0.671218 -0.779881 H -2.376577 -1.589978 0.129193 H -3.201831 -0.996003 -1.286649 H -2.487502 1.377439 -0.794936 C 0.045276 1.916980 -0.232983 H 0.491911 -0.162672 1.562087 H -0.489841 -1.385583 0.743991 H -0.601991 2.685814 -0.647991 H 0.882594 1.773405 -0.919282 H 0.464599 2.272334 0.709254 Rotational constants (GHz): 3.3007900 0.5933100 0.5490600 Vibrational harmonic frequencies (cm-1): 24.6747 33.8922 73.3799 89.8440 162.6853 217.7682 255.7364 263.3593 325.9340 432.8876 482.4620 488.3814 523.1937 677.2086 691.6598 781.6127 814.4101 840.7863 905.9833 923.3601 987.9869 1025.3404 1049.6981 1061.5866 1081.3173 1122.4704 1153.1633 1227.4393 1312.4153 1328.1790 1365.0755 1377.4405 1394.7288 1419.4082 1424.3990 1481.5121 1496.5864 1498.8455 1759.8640 1773.0985 2926.0797 3051.1470 3059.2048 3115.0314 3126.1732 3156.8122 3169.8133 3189.2163 Zero-point correction (Hartree): 0.137016 isoprene1NO34OZ.pptt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74779499 Electronic state : 2-A Cartesian coordinates (Angs): O -3.644034 -1.356068 0.181681 C -2.433082 -1.058028 -0.387895 C -2.071039 0.394732 -0.291946 C -0.927296 0.928107 0.125026 C 0.226443 0.108896 0.625323 O 1.231777 0.182699 -0.410752 N 2.428123 -0.422935 -0.079455 O 3.252246 -0.335701 -0.933887 O 2.500332 -0.955132 0.992989 H -1.655536 -1.742908 -0.034521 H -2.578929 -1.325214 -1.452174 H -2.868003 1.062596 -0.603235 C -0.691429 2.410059 0.135021 H 0.638008 0.540579 1.537706 H -0.016325 -0.932612 0.810559 H -1.554027 2.950922 -0.246470 H 0.175608 2.661062 -0.478004 H -0.481814 2.757140 1.148904 Rotational constants (GHz): 2.2676800 0.6348600 0.5476100 Vibrational harmonic frequencies (cm-1): 19.1664 41.8639 57.8872 126.0047 147.3325 163.4346 200.5625 243.2765 329.7125 375.0566 486.7646 493.8336 518.7388 640.7681 735.1870 768.9702 822.4194 870.5733 909.5873 954.9284 993.0699 1022.4015 1055.4788 1068.9129 1087.6884 1119.7872 1149.1018 1222.9009 1273.5196 1320.6022 1364.8259 1370.7433 1394.4604 1417.5853 1436.2069 1482.4895 1496.6257 1519.4617 1758.4825 1777.1462 2925.4405 3046.1925 3057.6924 3095.8652 3113.9287 3157.3642 3170.1919 3172.1498 Zero-point correction (Hartree): 0.136636 isoprene1NO34OZ.tcpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74967395 Electronic state : 2-A Cartesian coordinates (Angs): O 3.183423 -1.316982 -0.195575 C 1.873836 -0.989713 0.016769 C 1.522677 0.407700 -0.412901 C 0.558387 1.166362 0.095766 C -0.349479 0.647451 1.183976 O -0.898749 -0.652288 0.892114 N -1.786733 -0.660664 -0.168794 O -2.137859 0.398190 -0.606311 O -2.097894 -1.757733 -0.509919 H 1.307126 -1.737286 -0.571993 H 1.587605 -1.208731 1.054814 H 2.149397 0.800002 -1.206687 C 0.292540 2.569774 -0.356768 H 0.194057 0.454209 2.109010 H -1.161108 1.341902 1.388843 H -0.719100 2.651059 -0.757542 H 1.003131 2.878233 -1.119847 H 0.366891 3.266317 0.481441 Rotational constants (GHz): 1.7101900 0.9969400 0.7312200 Vibrational harmonic frequencies (cm-1): 37.4570 70.0434 93.8366 114.0421 169.4704 193.0483 235.7515 280.1385 340.4000 360.2871 472.6756 489.6846 533.6479 650.2800 673.8322 714.3368 820.9195 878.4154 892.7877 931.6275 982.7228 1017.3868 1054.3869 1073.1481 1090.3420 1115.5401 1138.5603 1206.7176 1298.4527 1317.5512 1350.7462 1378.5748 1387.0692 1414.7608 1427.1726 1483.3194 1491.3928 1497.3501 1761.1271 1769.7781 2918.4287 3004.5432 3054.7291 3094.7324 3111.7823 3149.4789 3156.6659 3178.8306 Zero-point correction (Hartree): 0.136412 isoprene1NO34OZ.tctt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74773525 Electronic state : 2-A Cartesian coordinates (Angs): O 2.823335 -2.093550 0.327108 C 1.708365 -1.378781 -0.011987 C 1.968472 0.080426 -0.245381 C 1.117613 1.067833 0.007086 C -0.248934 0.785970 0.575254 O -0.957897 0.028231 -0.430820 N -2.251315 -0.311155 -0.074483 O -2.814806 -0.949928 -0.905842 O -2.646472 0.061386 0.994529 H 1.359815 -1.853294 -0.950054 H 0.892835 -1.566801 0.699460 H 2.943936 0.303156 -0.664432 C 1.427787 2.507395 -0.272458 H -0.206372 0.197284 1.491645 H -0.797590 1.703537 0.776737 H 0.716563 2.918016 -0.992356 H 2.432502 2.624316 -0.671569 H 1.344422 3.105707 0.637079 Rotational constants (GHz): 1.7741800 0.7902100 0.6068400 Vibrational harmonic frequencies (cm-1): 25.1171 54.7740 81.1376 141.9214 146.4894 183.8525 213.5762 249.5223 306.3758 343.6593 486.9750 490.6585 523.7471 643.1685 724.4615 750.4721 821.9661 897.7867 902.1593 953.8282 991.4737 1034.1235 1062.6914 1078.9954 1086.6466 1114.6827 1152.8824 1207.0557 1270.7209 1321.1583 1360.2647 1373.4934 1389.8922 1416.9757 1436.2275 1484.7513 1494.3208 1520.8636 1758.9991 1773.6248 2919.6017 3012.4801 3052.6872 3088.8191 3105.4720 3144.2727 3156.5814 3180.1144 Zero-point correction (Hartree): 0.136534 isoprene1NO34OZ.tptc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74775060 Electronic state : 2-A Cartesian coordinates (Angs): O 3.633001 -1.287219 -0.682019 C 2.621774 -0.978528 0.188001 C 2.140290 0.438796 0.064832 C 0.903591 0.903466 0.208708 C -0.246328 0.029564 0.613431 O -1.263326 0.217152 -0.393397 N -2.450834 -0.431702 -0.122780 O -3.285474 -0.250424 -0.951484 O -2.507670 -1.086612 0.880804 H 1.825881 -1.729269 0.121171 H 3.077609 -1.142721 1.183600 H 2.931855 1.140117 -0.179080 C 0.569553 2.356955 0.036438 H 0.001592 -1.025873 0.673484 H -0.650112 0.347726 1.575866 H -0.139276 2.494938 -0.779989 H 1.462892 2.939455 -0.174885 H 0.099877 2.752836 0.939599 Rotational constants (GHz): 2.3219500 0.6178600 0.5383200 Vibrational harmonic frequencies (cm-1): 29.8913 42.8084 56.8789 133.0389 158.5822 164.0348 193.2963 243.1403 312.2884 365.7099 446.1440 496.8425 552.3478 642.3252 706.8281 758.2142 822.6156 866.2015 904.7315 957.3780 991.3783 1030.7187 1063.6087 1079.0546 1088.8776 1118.3755 1149.4791 1223.4261 1282.2009 1325.0306 1369.0294 1372.4293 1395.6347 1418.9008 1435.6466 1482.0776 1498.1063 1511.5954 1758.2976 1776.0869 2921.3394 3032.9124 3059.5548 3084.4766 3119.8804 3159.3585 3165.1202 3174.1682 Zero-point correction (Hartree): 0.136554 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- TS.isoprene1NO34OZ.1-5Hshift.dph 2.811e+42 0.00 0.00 5.622e+42 68 TS.isoprene1NO34OZ.1-5Hshift.dml 1.064e+42 0.14 0.14 1.669e+42 20.2 TS.isoprene1NO34OZ.1-5Hshift.dpp 2.289e+42 0.91 0.91 9.770e+41 11.8 Total 8.268e+42 100 TS.isoprene1NO34OZ.1-5Hshift.dml ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73169791 Electronic state : 2-A Cartesian coordinates (Angs): C -0.097995 0.232261 1.067102 C -0.801588 1.040266 0.029802 C -1.813368 0.488625 -0.625712 C -2.214449 -0.951474 -0.440510 O -1.729308 -1.518922 0.733117 H -0.678500 -0.871818 1.002477 H -1.890019 -1.514727 -1.324982 H -3.309654 -1.002168 -0.390676 H -2.357368 1.049915 -1.376160 C -0.281494 2.428436 -0.218660 H -0.875273 2.934017 -0.976418 H -0.301032 3.020077 0.698088 H 0.755658 2.396986 -0.556841 H -0.248381 0.554099 2.095940 O 1.306900 0.161499 0.936104 N 1.765061 -0.494185 -0.213339 O 2.937737 -0.376938 -0.368157 O 0.959984 -1.082610 -0.869837 Rotational constants (GHz): 1.9553200 1.0749200 0.8577400 Vibrational harmonic frequencies (cm-1): i1735.7422 51.5868 63.9634 111.4811 142.2093 168.8415 243.2501 266.2608 316.0114 364.9913 472.3395 478.7878 537.1510 649.5616 677.0106 776.0149 818.0217 820.0597 867.3970 902.5322 942.3335 991.4183 1022.3511 1048.0482 1078.4470 1100.9087 1143.9158 1203.9078 1233.3099 1268.9334 1325.0981 1350.7234 1369.1109 1408.4978 1412.8529 1481.2011 1481.2930 1492.5316 1592.8917 1748.3057 1775.7600 3000.2516 3031.6369 3058.9484 3114.2759 3134.2210 3156.3450 3190.6808 Zero-point correction (Hartree): 0.131873 TS.isoprene1NO34OZ.1-5Hshift.dph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95427351 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85305798 T1 diagnostic: 0.026023 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81598775 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83070134 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82842326 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83963496 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.83621663 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82154842 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73194728 Electronic state : 2-A Cartesian coordinates (Angs): C -0.046806 0.055934 0.484187 C -1.234170 0.887018 0.144016 C -2.352196 0.274420 -0.221023 C -2.484631 -1.218384 -0.375948 O -1.394559 -1.938731 0.101995 H -0.443674 -1.089182 0.289693 H -2.665058 -1.436586 -1.436045 H -3.372306 -1.534849 0.187379 H -3.240334 0.850320 -0.453914 C -1.078149 2.378573 0.237123 H -2.009023 2.882600 -0.011588 H -0.780238 2.670944 1.245626 H -0.300184 2.722865 -0.444603 H 0.275828 0.079653 1.524375 O 1.007331 0.400409 -0.390749 N 2.242023 -0.170875 -0.077234 O 3.099736 0.149925 -0.834549 O 2.289558 -0.888478 0.877001 Rotational constants (GHz): 2.1055500 0.8426000 0.6626300 Vibrational harmonic frequencies (cm-1): i1549.4990 48.4386 51.8394 82.8522 150.6991 163.8881 180.2315 241.0186 249.7263 397.2642 442.8669 498.9432 545.6743 643.8666 711.4699 762.9386 814.2367 841.2133 887.1019 930.3161 969.3480 992.8882 1022.3314 1054.6619 1080.8016 1111.5927 1141.8881 1202.8709 1239.0873 1272.4419 1332.2590 1346.6718 1374.0919 1409.5744 1413.2804 1482.6864 1495.9178 1499.2808 1599.4952 1756.7454 1776.3183 2997.9812 3027.9112 3061.8061 3117.6594 3121.3926 3157.5639 3191.1869 Zero-point correction (Hartree): 0.131893 TS.isoprene1NO34OZ.1-5Hshift.dpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73027473 Electronic state : 2-A Cartesian coordinates (Angs): C -0.134537 -0.335328 0.413016 C -0.898096 0.880560 0.019347 C -2.196770 0.768412 -0.225231 C -2.940052 -0.543135 -0.201848 O -2.205621 -1.598748 0.325585 H -0.986305 -1.229301 0.308716 H -3.280195 -0.764750 -1.220888 H -3.830248 -0.410869 0.427876 H -2.785118 1.637752 -0.494139 C -0.119629 2.160714 -0.100474 H -0.765162 2.981270 -0.404561 H 0.356169 2.412451 0.848078 H 0.673440 2.054667 -0.842891 H 0.193045 -0.384359 1.447637 O 0.920065 -0.636569 -0.479219 N 2.211862 -0.334876 -0.026174 O 2.317287 0.207806 1.034922 O 3.052749 -0.664998 -0.795721 Rotational constants (GHz): 2.5322400 0.7859100 0.6654700 Vibrational harmonic frequencies (cm-1): i1682.7343 47.0265 59.1027 73.0311 126.9887 190.1041 232.7797 260.0924 263.8362 361.5625 469.5390 489.7547 545.4118 665.3609 682.2152 750.5952 805.9049 827.1544 865.4705 910.1460 943.9581 989.9389 1016.7069 1053.3404 1076.5486 1094.2788 1141.2668 1204.5205 1233.3288 1261.0367 1325.9771 1347.8501 1371.3362 1409.1055 1412.9834 1481.4688 1493.1990 1495.7249 1595.1094 1744.8012 1773.3030 2994.6930 3028.0593 3061.5572 3119.6817 3153.6049 3156.8999 3193.5194 Zero-point correction (Hartree): 0.131678 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------- TS.isoprene1NO34OZ.epoxy.mmpt 2.740e+42 0.00 0.00 5.481e+42 58.5 TS.isoprene1NO34OZ.epoxy.pptt 6.072e+42 1.00 1.00 2.262e+42 24.1 TS.isoprene1NO34OZ.epoxy.mmmt 1.542e+42 0.81 0.81 7.907e+41 8.44 TS.isoprene1NO34OZ.epoxy.pmtt 4.463e+42 1.76 1.76 4.555e+41 4.86 TS.isoprene1NO34OZ.epoxy.pcmt 5.327e+41 0.94 0.94 2.165e+41 2.31 TS.isoprene1NO34OZ.epoxy.mpmt 1.757e+42 1.81 1.81 1.653e+41 1.76 Total 9.371e+42 100 TS.isoprene1NO34OZ.epoxy.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73944060 Electronic state : 2-A Cartesian coordinates (Angs): O 2.825746 -0.836773 0.399667 C 1.907182 -1.391952 -0.461897 C 1.656805 0.054860 -0.722320 C 0.788972 0.831238 -0.007742 C -0.034732 0.226297 1.096520 O -0.958425 -0.788317 0.648431 N -2.020562 -0.311233 -0.093973 O -2.113187 0.877247 -0.231301 O -2.728631 -1.172449 -0.507825 H 2.332166 -1.926386 -1.312685 H 1.094538 -1.947850 0.005544 H 2.278380 0.513502 -1.477277 C 0.708435 2.308183 -0.198193 H 0.599890 -0.336440 1.780323 H -0.581204 0.989255 1.645594 H 1.347301 2.640467 -1.012916 H 1.027533 2.820465 0.714418 H -0.318677 2.616198 -0.395180 Rotational constants (GHz): 2.1674800 0.9271900 0.7441800 Vibrational harmonic frequencies (cm-1): i521.0767 45.7788 74.3542 111.4774 146.6690 154.8383 195.9322 220.9147 320.1803 343.2061 380.9867 491.0565 535.5409 663.6060 716.5503 815.8802 824.9204 894.4000 933.9108 975.5821 983.6120 1015.6087 1053.1113 1060.9563 1092.7319 1174.3642 1211.8687 1235.6410 1280.3490 1306.6256 1352.1639 1384.3548 1409.2350 1425.1805 1476.2142 1479.5119 1491.9612 1536.8694 1550.8739 1760.7088 3044.1918 3062.3573 3102.2818 3110.2789 3126.9171 3158.3179 3159.2099 3227.8882 Zero-point correction (Hartree): 0.136962 TS.isoprene1NO34OZ.epoxy.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96284781 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86312634 T1 diagnostic: 0.027454 E(MP2/Aug-CC-pVTZ) (Hartree): -549.82018642 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83653112 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84150088 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85265880 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86633779 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84195421 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74058298 Electronic state : 2-A Cartesian coordinates (Angs): O 2.838615 -0.588203 0.649780 C 2.149062 -1.282285 -0.317759 C 1.780049 0.116492 -0.662168 C 0.748785 0.820095 -0.102489 C -0.042722 0.265037 1.037637 O -1.465271 0.404198 0.834226 N -1.995438 -0.478484 -0.089786 O -1.268133 -1.321682 -0.535074 O -3.145197 -0.278519 -0.321884 H 2.768505 -1.767413 -1.073158 H 1.344492 -1.931364 0.028514 H 2.421917 0.609818 -1.377953 C 0.433508 2.220534 -0.512128 H 0.201557 -0.764617 1.272970 H 0.112713 0.875302 1.927977 H 1.093744 2.559660 -1.306485 H 0.531512 2.899005 0.340066 H -0.598574 2.303398 -0.858387 Rotational constants (GHz): 2.3480300 0.8710300 0.7433100 Vibrational harmonic frequencies (cm-1): i554.0127 36.4966 67.7790 89.5478 118.3476 138.3446 197.3276 266.9274 283.5401 374.5337 415.3899 497.7117 515.0548 663.7966 711.8620 799.1253 823.2004 903.9915 928.7382 965.1280 987.7954 1028.2915 1041.4758 1061.2239 1096.8395 1169.2909 1212.5637 1237.6551 1275.6149 1300.4038 1343.5524 1384.4983 1415.4707 1421.8600 1470.8646 1475.9350 1481.8516 1547.5925 1551.8660 1759.0987 3044.3950 3061.8087 3098.1038 3099.9272 3123.5723 3156.9977 3190.0360 3221.7640 Zero-point correction (Hartree): 0.136820 TS.isoprene1NO34OZ.epoxy.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73762934 Electronic state : 2-A Cartesian coordinates (Angs): O -2.382852 -1.122129 -0.739753 C -2.857939 -0.561018 0.419817 C -2.076597 0.576546 -0.137149 C -0.749768 0.798135 0.112775 C -0.006642 -0.139753 1.021908 O 1.411114 0.062235 1.003316 N 2.044063 -0.430249 -0.130077 O 1.364677 -0.986279 -0.943181 O 3.215068 -0.219161 -0.135216 H -3.935282 -0.392856 0.458259 H -2.486505 -1.000299 1.349262 H -2.605909 1.234029 -0.810343 C -0.012185 1.943539 -0.493558 H -0.248889 0.053679 2.068136 H -0.239357 -1.176606 0.783525 H -0.694217 2.603722 -1.023349 H 0.737735 1.591287 -1.207188 H 0.518725 2.516751 0.268163 Rotational constants (GHz): 2.6953900 0.8032200 0.7398000 Vibrational harmonic frequencies (cm-1): i534.6764 35.7938 70.0526 105.7082 146.2320 166.7375 211.6312 244.5307 300.6777 361.7158 432.9755 459.0213 502.0006 670.7364 720.4689 783.8441 822.3608 894.4744 919.7116 952.0622 988.9674 1024.9469 1058.0761 1067.0603 1112.2936 1170.9378 1217.9474 1245.7018 1280.1802 1308.7276 1344.5933 1387.9386 1408.2678 1417.7019 1470.8268 1476.2546 1487.1896 1538.5336 1545.2535 1766.3792 3042.0092 3051.0204 3081.2669 3101.9349 3104.3440 3137.7958 3158.3408 3231.4724 Zero-point correction (Hartree): 0.136751 TS.isoprene1NO34OZ.epoxy.pcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73931096 Electronic state : 2-A Cartesian coordinates (Angs): O -0.119945 1.740120 -0.774168 C -0.845419 2.019698 0.359590 C -1.596191 0.840919 -0.156579 C -1.336560 -0.464989 0.151914 C -0.278347 -0.883128 1.135939 O 0.959759 -0.170965 1.046968 N 1.635901 -0.372001 -0.149938 O 1.167472 -1.168064 -0.913962 O 2.625633 0.274213 -0.239862 H -0.314778 1.883273 1.302478 H -1.411646 2.951675 0.331566 H -2.364918 1.058246 -0.883200 C -2.095394 -1.583043 -0.480155 H -0.589602 -0.668694 2.159718 H -0.086993 -1.951409 1.046635 H -1.413375 -2.184362 -1.087693 H -2.900595 -1.216627 -1.111843 H -2.521282 -2.247268 0.275847 Rotational constants (GHz): 1.8369800 1.2761100 0.9619800 Vibrational harmonic frequencies (cm-1): i530.3676 61.0119 104.5752 114.6720 161.5700 190.8678 211.3090 266.4440 307.9081 339.9759 371.8956 478.3978 532.7867 656.7676 720.2301 806.2924 821.3360 910.7059 920.3657 952.6115 982.9349 1026.2255 1058.2680 1076.3146 1097.3831 1173.2267 1208.5908 1231.6678 1280.3420 1302.2579 1358.8595 1386.7381 1404.7578 1429.9249 1474.6462 1481.7963 1485.7411 1528.9802 1546.4274 1776.6437 3042.4433 3059.4551 3081.8733 3093.4136 3122.0633 3132.7785 3156.8471 3228.5150 Zero-point correction (Hartree): 0.137052 TS.isoprene1NO34OZ.epoxy.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73763127 Electronic state : 2-A Cartesian coordinates (Angs): O -2.382627 -1.105561 1.078186 C -2.680671 -1.194909 -0.259168 C -2.336093 0.248844 -0.147259 C -1.080207 0.778636 -0.265591 C 0.094602 -0.097593 -0.565089 O 1.169979 0.378117 0.266924 N 2.363311 -0.289047 0.075045 O 2.379512 -1.171183 -0.736968 O 3.243643 0.117554 0.764488 H -2.017296 -1.820182 -0.859789 H -3.729577 -1.380175 -0.495772 H -3.158263 0.908869 0.087529 C -0.827466 2.241045 -0.110579 H -0.097505 -1.141080 -0.333286 H 0.399038 -0.005600 -1.610682 H -0.238752 2.434553 0.788256 H -1.760143 2.795694 -0.044299 H -0.245727 2.623702 -0.952198 Rotational constants (GHz): 2.4335000 0.7183900 0.6213100 Vibrational harmonic frequencies (cm-1): i541.7925 27.4795 56.5977 120.6609 143.9562 151.6404 170.2332 209.6346 264.4675 314.4955 418.1456 474.7899 502.9302 641.5946 748.0452 821.7323 826.1955 911.7642 958.7119 967.1263 997.7056 1032.5254 1041.7360 1073.6069 1099.7839 1170.8960 1217.0010 1245.2982 1278.4393 1288.7817 1344.7125 1390.0054 1415.5412 1431.7370 1474.1736 1476.4907 1494.8116 1545.8001 1551.9558 1761.0216 3051.9703 3053.4273 3063.4388 3105.1970 3108.7753 3157.1208 3165.7326 3226.0303 Zero-point correction (Hartree): 0.136676 TS.isoprene1NO34OZ.epoxy.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73884305 Electronic state : 2-A Cartesian coordinates (Angs): O -2.780065 -1.128656 0.620492 C -2.482853 -1.179302 -0.719994 C -2.230539 0.257609 -0.429474 C -1.057582 0.779358 0.045513 C 0.085726 -0.102512 0.425561 O 1.209551 0.344310 -0.366320 N 2.400619 -0.285639 -0.060668 O 2.377413 -1.127347 0.792410 O 3.318345 0.104604 -0.710756 H -1.623057 -1.789126 -1.001670 H -3.333434 -1.347913 -1.381816 H -3.076008 0.916557 -0.564833 C -0.894883 2.238438 0.311832 H 0.327738 0.026964 1.481645 H -0.099734 -1.155527 0.240317 H -0.670820 2.408099 1.368688 H -1.793547 2.793019 0.053218 H -0.056640 2.642565 -0.258107 Rotational constants (GHz): 2.4960600 0.6989700 0.6054600 Vibrational harmonic frequencies (cm-1): i550.4847 24.2996 59.7690 98.6966 127.7684 137.1135 184.8054 204.1099 260.8791 360.0007 402.6518 490.4034 512.3738 634.7706 744.4522 821.8864 834.3257 915.1181 953.7346 968.8728 995.7575 1029.6264 1053.4458 1068.6034 1086.5820 1168.1939 1212.0985 1231.3202 1274.6416 1282.5290 1339.9215 1387.2166 1416.1329 1432.8007 1473.1694 1480.4501 1500.7514 1546.2965 1551.2815 1759.4749 3046.9548 3054.8137 3086.2098 3103.9256 3113.6073 3157.1176 3176.7403 3223.6469 Zero-point correction (Hartree): 0.136666 ################################################################################# E-1-NO3-isoprene-4-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- isoprene1NO34OE.tptt 1.918e+43 0.00 0.00 3.836e+43 30.9 isoprene1NO34OE.tpmt 1.560e+43 0.06 0.06 2.819e+43 22.7 isoprene1NO34OE.pcmt 1.086e+43 0.37 0.37 1.157e+43 9.33 isoprene1NO34OE.tppt 1.249e+43 0.64 0.64 8.534e+42 6.88 isoprene1NO34OE.tppc 1.243e+43 0.64 0.64 8.494e+42 6.85 isoprene1NO34OE.lmpp 7.330e+42 0.40 0.40 7.475e+42 6.03 isoprene1NO34OE.cptt 9.025e+42 0.66 0.66 5.950e+42 4.8 isoprene1NO34OE.pctt 1.451e+43 1.16 1.16 4.062e+42 3.28 isoprene1NO34OE.cctt 6.673e+42 0.98 0.98 2.557e+42 2.06 isoprene1NO34OE.lpmc 1.298e+43 1.47 1.47 2.184e+42 1.76 isoprene1NO34OE.lcpc 5.977e+42 1.30 1.30 1.342e+42 1.08 isoprene1NO34OE.lptc 1.022e+43 1.71 1.71 1.137e+42 0.917 isoprene1NO34OE.cppc 6.828e+42 1.58 1.58 9.415e+41 0.759 isoprene1NO34OE.cppt 6.804e+42 1.59 1.59 9.363e+41 0.755 isoprene1NO34OE.lmpt 9.367e+42 1.92 1.92 7.336e+41 0.592 isoprene1NO34OE.lctc 9.368e+42 1.95 1.95 6.949e+41 0.56 isoprene1NO34OE.lcmt 6.328e+42 1.73 1.73 6.824e+41 0.55 isoprene1NO34OE.lppt 5.444e+42 2.47 2.47 1.671e+41 0.135 Total 1.240e+44 100 isoprene1NO34OE.cctt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74802893 Electronic state : 2-A Cartesian coordinates (Angs): O -3.691200 -0.348263 -0.515751 C -2.848674 -1.122443 0.234055 C -1.388004 -0.765723 0.178030 C -0.931175 0.478461 0.110979 C 0.531931 0.803227 0.046797 O 1.284078 -0.413646 0.003300 N 2.650649 -0.232139 -0.048847 O 3.257882 -1.255518 -0.077512 O 3.061528 0.894137 -0.059370 H -3.209555 -1.200291 1.270979 H -2.992307 -2.136661 -0.179813 H -0.688741 -1.590882 0.208717 C -1.786883 1.713347 0.086212 H 0.752627 1.398182 -0.841652 H 0.833813 1.383346 0.920587 H -2.781880 1.527230 0.484393 H -1.906712 2.079713 -0.934474 H -1.323265 2.509445 0.671426 Rotational constants (GHz): 3.4309500 0.5749000 0.5027200 Vibrational harmonic frequencies (cm-1): 47.2917 55.7567 85.2792 113.2636 141.9528 157.4997 199.2789 246.5814 268.5464 362.5634 428.7216 473.9849 639.2978 671.4686 740.4857 792.3752 822.2102 852.4454 880.7262 965.3704 982.3987 1007.7061 1021.5052 1086.8920 1097.9622 1122.1063 1170.1178 1228.5006 1281.9357 1339.9905 1350.1176 1372.5643 1384.5479 1422.2130 1440.3548 1481.7142 1490.9705 1506.7127 1757.6049 1774.1052 2946.2591 2984.5584 3058.5207 3068.9241 3110.0338 3118.0030 3145.1450 3208.1548 Zero-point correction (Hartree): 0.136473 isoprene1NO34OE.cppc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74715455 Electronic state : 2-A Cartesian coordinates (Angs): O -3.531469 -0.902568 0.157776 C -3.226392 0.308675 -0.403148 C -1.915844 0.919533 0.017527 C -0.775116 0.247486 0.133188 C 0.439026 0.970892 0.642951 O 1.536076 0.891668 -0.291729 N 2.463087 -0.110783 -0.063980 O 3.311275 -0.149649 -0.897961 O 2.326359 -0.803996 0.904245 H -3.317573 0.258317 -1.498589 H -4.059453 0.961647 -0.090681 H -1.924361 1.983226 0.229693 C -0.600615 -1.208042 -0.179243 H 0.254517 2.038579 0.732243 H 0.766332 0.577584 1.602813 H 0.226206 -1.346622 -0.878274 H -1.494321 -1.642701 -0.619524 H -0.357246 -1.769449 0.723886 Rotational constants (GHz): 3.6887200 0.5994500 0.5642300 Vibrational harmonic frequencies (cm-1): 42.8946 52.2821 67.6641 83.8245 162.1503 194.0845 218.8734 264.1260 308.6760 430.2282 435.3745 493.8772 636.0609 672.8425 689.9183 750.3354 816.2943 846.0916 870.9058 921.2055 969.9332 984.7487 1047.6638 1056.6977 1079.2299 1118.7827 1166.4097 1238.3271 1302.3003 1341.7949 1368.1751 1373.5107 1383.7806 1415.2392 1433.0902 1475.1095 1486.6257 1491.8281 1758.1872 1765.8997 2955.4167 2988.0241 3062.5282 3110.9970 3119.4091 3155.3560 3164.4156 3173.1581 Zero-point correction (Hartree): 0.136563 isoprene1NO34OE.cppt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74715456 Electronic state : 2-A Cartesian coordinates (Angs): O 3.531237 -0.902757 0.157772 C 3.226508 0.308675 -0.402938 C 1.915906 0.919595 0.017542 C 0.775164 0.247554 0.133042 C -0.439016 0.970979 0.642721 O -1.536100 0.891590 -0.291877 N -2.463132 -0.110819 -0.063888 O -3.311380 -0.149754 -0.897805 O -2.326341 -0.803905 0.904411 H 4.059530 0.961424 -0.089886 H 3.318063 0.258688 -1.498357 H 1.924404 1.983297 0.229656 C 0.600712 -1.207973 -0.179407 H -0.766239 0.577831 1.602682 H -0.254538 2.038688 0.731816 H 1.494444 -1.642586 -0.619694 H -0.226071 -1.346566 -0.878480 H 0.357358 -1.769415 0.723703 Rotational constants (GHz): 3.6887700 0.5994500 0.5642300 Vibrational harmonic frequencies (cm-1): 42.9097 52.3593 67.7182 83.8762 162.1900 194.0972 219.0023 264.1359 308.7389 430.2151 435.3543 493.8563 636.2086 672.8468 689.8931 750.5575 816.2868 846.1516 870.9229 921.1879 969.9263 984.7500 1047.6949 1056.7090 1079.2393 1118.7435 1166.4740 1238.3104 1302.3183 1341.7142 1368.1780 1373.5496 1383.7503 1415.2402 1433.0939 1475.1108 1486.6241 1491.8973 1758.2073 1765.9080 2955.4125 2988.1133 3062.5288 3110.9727 3119.4220 3155.3114 3164.3925 3173.1666 Zero-point correction (Hartree): 0.136565 isoprene1NO34OE.cptt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74844217 Electronic state : 2-A Cartesian coordinates (Angs): O -3.847769 0.317383 0.267332 C -3.225543 -0.554632 -0.584550 C -1.792999 -0.883366 -0.260585 C -0.901456 -0.001145 0.177573 C 0.478333 -0.472913 0.527455 O 1.377197 0.214140 -0.371251 N 2.713082 -0.018266 -0.120934 O 3.440192 0.571734 -0.856590 O 2.987195 -0.766624 0.775733 H -3.840271 -1.469348 -0.520222 H -3.338620 -0.224308 -1.628190 H -1.487149 -1.912586 -0.412132 C -1.164985 1.458965 0.397503 H 0.741961 -0.203600 1.550995 H 0.592930 -1.546606 0.397375 H -1.256486 1.671210 1.464557 H -2.083396 1.788498 -0.082660 H -0.335149 2.050086 0.010648 Rotational constants (GHz): 4.2066800 0.5199700 0.5022400 Vibrational harmonic frequencies (cm-1): 44.2809 57.2366 60.6360 114.4213 131.7635 155.1011 195.1074 256.9991 268.8536 370.3710 447.5368 486.3171 621.1701 659.1525 728.2960 786.6137 822.4375 852.5933 880.7439 958.5029 970.8647 989.2188 1050.7996 1064.7142 1082.4966 1117.8742 1167.4902 1234.4722 1267.0562 1341.3821 1366.7326 1373.3007 1381.1828 1422.4911 1435.5073 1476.3168 1495.0913 1509.3374 1755.5750 1768.2489 2954.1481 2988.7076 3062.8673 3083.6442 3124.0235 3149.0331 3151.6336 3178.8805 Zero-point correction (Hartree): 0.136374 isoprene1NO34OE.lcmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74797365 Electronic state : 2-A Cartesian coordinates (Angs): O -2.524828 -1.386850 0.772508 C -2.401284 -1.093890 -0.568800 C -1.033958 -0.438981 -0.665724 C -0.785888 0.785792 -0.216278 C 0.578990 1.406481 -0.329285 O 1.591252 0.510469 -0.783854 N 2.066689 -0.358908 0.194759 O 2.798332 -1.187644 -0.244593 O 1.711045 -0.176773 1.321239 H -2.406959 -2.003057 -1.175997 H -3.184397 -0.410779 -0.914018 H -0.238640 -1.043275 -1.081092 C -1.789365 1.687007 0.433094 H 0.577641 2.185836 -1.092584 H 0.876091 1.855727 0.617635 H -1.535442 1.816380 1.486958 H -2.796036 1.282768 0.383906 H -1.776458 2.676692 -0.028558 Rotational constants (GHz): 2.1349200 0.8349200 0.7180900 Vibrational harmonic frequencies (cm-1): 41.8204 62.6943 72.2288 80.7310 138.9605 166.3570 239.4343 302.7812 345.4502 391.8084 407.0502 477.5431 581.8498 673.7821 706.1763 803.6974 818.4198 860.6453 921.6757 957.0211 987.8047 1003.1592 1068.2679 1079.2177 1103.3038 1113.9174 1174.8253 1246.0486 1308.4362 1315.4433 1342.3578 1385.6609 1418.9439 1432.4544 1477.2498 1482.3549 1485.7808 1544.0532 1752.6411 1771.1159 3022.3529 3057.6756 3071.0988 3086.3591 3110.2306 3131.5720 3174.8016 3208.2213 Zero-point correction (Hartree): 0.137614 isoprene1NO34OE.lcpc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74878672 Electronic state : 2-A Cartesian coordinates (Angs): O 3.223553 -0.932096 -0.507239 C 2.301435 -1.193041 0.484226 C 1.012644 -0.626525 -0.085229 C 0.737417 0.672520 -0.095688 C -0.545962 1.198818 -0.676430 O -1.510493 0.187908 -0.967780 N -2.164172 -0.312674 0.152240 O -1.983772 0.242200 1.196974 O -2.847650 -1.254310 -0.095002 H 2.182239 -2.268238 0.642855 H 2.558730 -0.702616 1.427983 H 0.334417 -1.334497 -0.542917 C 1.630367 1.750529 0.435572 H -0.982896 1.953220 -0.023143 H -0.363552 1.651550 -1.651822 H 2.613976 1.373821 0.698926 H 1.173563 2.221262 1.308867 H 1.764218 2.530800 -0.316757 Rotational constants (GHz): 2.3914900 0.7619000 0.6713600 Vibrational harmonic frequencies (cm-1): 45.6077 59.8067 78.3462 82.6821 137.0584 155.3806 238.1658 304.1482 357.5802 373.2619 435.0323 463.2003 580.9163 671.2215 710.8953 806.1042 819.8376 868.2253 925.8206 968.4777 993.9291 1002.1217 1066.1210 1078.8953 1105.8847 1116.2459 1180.6384 1246.3478 1307.8624 1313.6137 1340.2384 1386.0797 1418.0734 1433.1382 1477.4721 1479.3834 1491.7449 1545.4491 1753.1858 1767.7729 3029.3177 3055.5715 3075.7542 3089.4120 3106.0767 3133.8019 3177.1841 3205.6452 Zero-point correction (Hartree): 0.137735 isoprene1NO34OE.lctc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74757854 Electronic state : 2-A Cartesian coordinates (Angs): O -3.402658 -0.762822 0.857802 C -2.921921 -0.950768 -0.420327 C -1.435019 -0.669046 -0.279519 C -0.945483 0.559013 -0.146180 C 0.521884 0.830734 0.002528 O 1.240147 -0.402720 -0.086989 N 2.608371 -0.269292 0.046935 O 3.043341 0.835001 0.215855 O 3.188302 -1.305228 -0.027554 H -3.059688 -1.984543 -0.748372 H -3.383412 -0.266720 -1.139553 H -0.781650 -1.527919 -0.237396 C -1.765739 1.813787 -0.117278 H 0.865387 1.509406 -0.780323 H 0.725155 1.301326 0.966174 H -2.828346 1.605613 -0.193678 H -1.470100 2.485931 -0.925302 H -1.601328 2.345777 0.821650 Rotational constants (GHz): 3.0677900 0.5943200 0.5194700 Vibrational harmonic frequencies (cm-1): 41.4123 60.0734 68.3627 114.0485 132.6392 152.2898 174.6477 266.5957 306.8685 362.2702 394.4255 470.2909 592.4470 639.7460 754.4583 821.1973 840.5678 864.8607 961.7396 979.9879 997.0840 1006.2192 1060.9730 1089.1472 1103.3605 1122.9239 1182.3771 1247.0103 1281.8170 1312.4996 1344.5745 1381.7600 1422.0414 1439.8527 1479.1649 1488.1627 1505.0636 1546.0991 1747.8594 1764.2512 3026.8048 3059.4759 3071.0809 3074.0550 3109.1458 3114.0611 3180.7355 3230.6900 Zero-point correction (Hartree): 0.137572 isoprene1NO34OE.lmpp ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74910291 Electronic state : 2-A Cartesian coordinates (Angs): O 3.520871 0.016709 -0.393637 C 2.649416 -1.025278 -0.231178 C 1.362350 -0.708857 0.479341 C 0.690221 0.430184 0.356324 C -0.559511 0.634028 1.163757 O -1.718802 0.826651 0.323908 N -2.232114 -0.336173 -0.224174 O -3.086346 -0.133896 -1.028171 O -1.791419 -1.380935 0.163361 H 2.465447 -1.535742 -1.188713 H 3.226254 -1.758207 0.360585 H 0.956261 -1.491389 1.110955 C 1.078657 1.579172 -0.527676 H -0.743120 -0.179391 1.859484 H -0.523442 1.578589 1.706449 H 0.193532 1.990405 -1.013967 H 1.793974 1.287465 -1.293397 H 1.534658 2.377757 0.060728 Rotational constants (GHz): 2.8222200 0.6912900 0.6372700 Vibrational harmonic frequencies (cm-1): 44.3768 48.9460 74.2126 87.9467 131.7181 191.0506 201.8602 287.6137 303.2155 424.5877 433.2496 506.6677 658.3518 660.2225 699.6965 770.0472 822.3392 848.2560 885.9527 931.0179 972.1339 977.7029 1042.5822 1059.6308 1074.2925 1121.1500 1171.2978 1229.9880 1297.4848 1344.2709 1367.9859 1372.7188 1383.9257 1415.6662 1431.1507 1476.1720 1489.4014 1495.3527 1760.1557 1771.4225 2947.8752 2986.0760 3059.5471 3099.3235 3119.4031 3147.2945 3167.3858 3177.9924 Zero-point correction (Hartree): 0.136623 isoprene1NO34OE.lmpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74774369 Electronic state : 2-A Cartesian coordinates (Angs): O -2.597326 -1.285661 0.860529 C -2.884879 -0.505899 -0.238739 C -1.514816 -0.169742 -0.802743 C -0.716200 0.756183 -0.281700 C 0.599957 1.046658 -0.946182 O 1.710444 0.833823 -0.053293 N 2.076476 -0.496899 0.103505 O 2.899987 -0.652666 0.947487 O 1.556305 -1.305992 -0.608899 H -3.452193 -1.068356 -0.985657 H -3.424227 0.407126 0.032517 H -1.173893 -0.768787 -1.637283 C -1.022321 1.577903 0.932463 H 0.741270 0.470187 -1.855681 H 0.692995 2.109717 -1.168440 H -0.221811 1.465605 1.664886 H -1.952329 1.278242 1.406672 H -1.070858 2.637905 0.673263 Rotational constants (GHz): 2.2745000 0.7827000 0.7065100 Vibrational harmonic frequencies (cm-1): 32.8543 57.6150 68.7094 81.5237 136.0766 154.2818 250.0387 293.2156 344.5911 360.6134 431.7858 507.3172 585.2968 663.1817 698.8275 806.9844 820.0456 882.3967 925.7817 948.3568 975.7096 1020.0222 1048.3391 1066.4290 1094.6211 1119.5816 1180.9914 1250.4686 1296.2566 1313.1005 1369.6906 1373.1336 1416.7938 1429.6578 1474.2737 1487.5404 1491.5056 1543.9762 1749.8185 1767.0434 3026.1539 3060.2707 3072.6974 3099.9482 3116.7065 3167.2767 3173.3311 3202.3915 Zero-point correction (Hartree): 0.137686 isoprene1NO34OE.lpmc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74842659 Electronic state : 2-A Cartesian coordinates (Angs): O -3.614604 -0.096061 0.103621 C -2.679268 -0.901771 -0.509919 C -1.425115 -0.669974 0.315191 C -0.689036 0.434005 0.237641 C 0.499532 0.582991 1.145023 O 1.718196 0.794234 0.404542 N 2.255688 -0.353277 -0.158502 O 1.762965 -1.404167 0.136991 O 3.177473 -0.129095 -0.876806 H -2.960510 -1.956423 -0.446864 H -2.512029 -0.620536 -1.554172 H -1.166236 -1.441889 1.028443 C -0.955833 1.591609 -0.674200 H 0.429458 1.503628 1.724241 H 0.617263 -0.262660 1.816247 H -1.160258 2.486327 -0.082554 H -1.812489 1.418141 -1.318569 H -0.078949 1.805905 -1.286456 Rotational constants (GHz): 2.9541400 0.6779500 0.6269100 Vibrational harmonic frequencies (cm-1): 28.2371 53.6554 66.3869 81.9568 122.5115 152.2011 243.8622 290.6891 308.2402 429.8091 446.5076 473.6321 583.5076 662.7034 701.8749 807.7330 821.5962 881.1302 928.6584 946.1286 979.9795 1016.9211 1048.4305 1065.5348 1097.0310 1118.4858 1178.3334 1249.8089 1296.5000 1310.2732 1369.2475 1373.1791 1416.3611 1431.1362 1477.2934 1485.9599 1490.3100 1543.2844 1749.5696 1763.4432 3028.4671 3063.7547 3075.4476 3100.1399 3116.7764 3166.7070 3174.7839 3201.9351 Zero-point correction (Hartree): 0.137647 isoprene1NO34OE.lppt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74702352 Electronic state : 2-A Cartesian coordinates (Angs): O 3.646618 -0.573529 0.474392 C 3.196129 0.174285 -0.592373 C 1.927425 0.815490 -0.058136 C 0.772487 0.168716 0.072659 C -0.394233 0.898398 0.676874 O -1.521183 0.918278 -0.222676 N -2.472081 -0.072531 -0.035467 O -3.341718 -0.031341 -0.845962 O -2.330240 -0.831033 0.881412 H 3.910521 0.959120 -0.856279 H 2.978781 -0.443074 -1.469051 H 2.016099 1.839697 0.281525 C 0.539280 -1.260052 -0.308830 H -0.699784 0.449820 1.619624 H -0.168162 1.950481 0.830459 H 1.441133 -1.733245 -0.685025 H -0.241097 -1.331147 -1.069452 H 0.192725 -1.823959 0.557971 Rotational constants (GHz): 3.8449700 0.5889900 0.5642700 Vibrational harmonic frequencies (cm-1): 40.9890 56.2611 74.3923 94.2949 145.0583 202.8722 246.9705 254.3501 325.8137 427.1353 449.6067 464.4477 584.8595 671.8148 690.2647 804.0434 816.0430 880.4014 917.5404 950.1792 987.0863 1014.3199 1054.8951 1065.8176 1094.6763 1116.5705 1181.3417 1253.1139 1300.5594 1312.2789 1367.5796 1374.2580 1415.1216 1430.1535 1476.2474 1486.3583 1487.7181 1546.0162 1745.2554 1761.6328 3029.7016 3064.0942 3074.8938 3112.2326 3120.0492 3166.7490 3177.1342 3196.0336 Zero-point correction (Hartree): 0.137850 isoprene1NO34OE.lptc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74806308 Electronic state : 2-A Cartesian coordinates (Angs): O -3.855168 -0.251632 0.523491 C -3.260024 -0.189504 -0.718526 C -1.845633 -0.674111 -0.451714 C -0.903233 0.082756 0.102451 C 0.439353 -0.525040 0.382927 O 1.399587 0.292952 -0.316757 N 2.714288 -0.062096 -0.089157 O 2.916758 -0.999965 0.630097 O 3.494267 0.632422 -0.659865 H -3.744387 -0.870315 -1.424146 H -3.251715 0.826287 -1.124338 H -1.642512 -1.711840 -0.682509 C -1.075519 1.509614 0.522771 H 0.667525 -0.494329 1.449198 H 0.510564 -1.550891 0.028891 H -2.098851 1.851360 0.401542 H -0.404880 2.156272 -0.043883 H -0.808990 1.615631 1.576161 Rotational constants (GHz): 4.1779000 0.5198800 0.5001600 Vibrational harmonic frequencies (cm-1): 39.9283 58.0654 66.4486 91.1111 127.7845 167.8850 181.5745 267.2565 302.7304 378.0956 438.8771 473.8084 586.1804 636.8597 750.9904 821.4829 828.8794 884.3002 949.2706 957.8666 994.1592 1025.0718 1051.3583 1085.4899 1094.1153 1117.1728 1181.5563 1252.6133 1267.9447 1313.4954 1368.4845 1372.3245 1423.9118 1434.3417 1480.2458 1488.3919 1507.9276 1545.7147 1748.3269 1759.8614 3031.5440 3066.1659 3077.1811 3083.5490 3120.1230 3150.2971 3179.0008 3202.2045 Zero-point correction (Hartree): 0.137674 isoprene1NO34OE.pcmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74910023 Electronic state : 2-A Cartesian coordinates (Angs): O 3.104509 -1.676704 -0.375528 C 2.443411 -0.796060 0.440750 C 1.119885 -0.347287 -0.102443 C 0.668060 0.898987 -0.152198 C -0.689184 1.217963 -0.721812 O -1.508815 0.074135 -0.960755 N -2.069570 -0.472685 0.186355 O -1.946821 0.133717 1.211053 O -2.625962 -1.504173 -0.017843 H 2.286067 -1.377751 1.369555 H 3.103068 0.026634 0.736717 H 0.506097 -1.153069 -0.491275 C 1.383838 2.130428 0.319130 H -1.217982 1.923882 -0.082044 H -0.592811 1.659731 -1.714474 H 1.302928 2.923545 -0.427379 H 2.438041 1.960191 0.513495 H 0.922233 2.505646 1.234948 Rotational constants (GHz): 1.9260500 0.8071000 0.6552900 Vibrational harmonic frequencies (cm-1): 32.3486 55.6699 66.6245 81.4301 133.0171 170.9778 223.6742 308.0260 361.0493 394.2466 427.5234 493.3023 547.4715 671.9911 708.7868 737.5091 820.3699 846.3815 898.5199 929.2606 989.0396 1004.3801 1056.0911 1078.7084 1103.2249 1116.4923 1152.2080 1221.2824 1310.4838 1314.8409 1370.0061 1372.2923 1395.5214 1418.2671 1434.8716 1480.7301 1487.8965 1495.0046 1766.7894 1784.1492 2922.4696 3040.4034 3056.7681 3085.9751 3105.1688 3129.6565 3174.0941 3176.2256 Zero-point correction (Hartree): 0.136579 isoprene1NO34OE.pctt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74774086 Electronic state : 2-A Cartesian coordinates (Angs): O -3.460402 -1.613227 -0.488314 C -2.990669 -0.588671 0.291843 C -1.510534 -0.374930 0.176647 C -0.890844 0.791472 0.043015 C 0.603240 0.901441 -0.065221 O 1.187369 -0.394810 0.088694 N 2.564542 -0.407440 -0.006149 O 3.032312 -1.493738 0.122489 O 3.117128 0.639115 -0.199374 H -3.586984 0.316737 0.136833 H -3.240104 -0.916157 1.319684 H -0.929263 -1.288225 0.202084 C -1.543036 2.144175 -0.012265 H 0.885194 1.312709 -1.036274 H 0.994922 1.568306 0.705460 H -1.336120 2.705602 0.901115 H -2.619749 2.087119 -0.134881 H -1.139899 2.726358 -0.843061 Rotational constants (GHz): 2.4812900 0.6070300 0.4984700 Vibrational harmonic frequencies (cm-1): 35.7536 53.8715 69.4740 103.1832 117.9020 155.3007 191.9081 256.4822 312.9354 348.7035 425.0873 496.0605 556.3316 645.7189 730.8965 762.3909 822.2510 869.5665 902.4849 965.8205 995.6425 1011.0714 1061.9590 1089.5520 1096.6417 1124.1624 1155.3667 1222.7900 1284.7345 1317.3965 1369.3707 1373.0530 1397.2107 1422.7524 1441.2462 1487.8867 1494.1094 1508.1071 1759.4884 1783.6277 2921.4322 3044.3443 3059.4827 3067.3489 3106.1037 3109.6045 3178.0415 3203.7354 Zero-point correction (Hartree): 0.136481 isoprene1NO34OE.tpmt ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97101861 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87465486 T1 diagnostic: 0.021925 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83699999 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85721774 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84409201 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86236281 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87617894 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86796897 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74956477 Electronic state : 2-A Cartesian coordinates (Angs): O 3.834932 -0.876769 0.147129 C 2.766823 -0.368645 -0.543557 C 1.504612 -0.298942 0.263244 C 0.594208 0.668262 0.245753 C -0.579916 0.576753 1.177909 O -1.838500 0.640552 0.473242 N -2.199721 -0.533021 -0.167362 O -1.545890 -1.512834 0.049609 O -3.156424 -0.406478 -0.864782 H 3.038397 0.579007 -1.021954 H 2.635202 -1.078879 -1.382832 H 1.357284 -1.149181 0.921437 C 0.614639 1.893162 -0.621387 H -0.549167 -0.315519 1.796359 H -0.642784 1.460991 1.812391 H -0.244162 1.894443 -1.294377 H 1.513632 1.968540 -1.225564 H 0.534504 2.792432 -0.007271 Rotational constants (GHz): 2.6111500 0.6616500 0.5979200 Vibrational harmonic frequencies (cm-1): 27.3940 52.5390 62.0402 82.9906 122.5613 161.3846 240.1247 276.0396 323.5175 418.0635 448.3080 493.5759 571.5763 666.7318 701.9861 713.2722 822.9142 839.0014 901.3146 934.5669 985.8484 1029.1419 1042.0061 1067.1919 1079.7336 1121.2816 1152.9776 1232.4866 1295.5110 1329.4826 1369.2566 1370.6699 1401.4626 1417.8783 1433.3294 1479.2169 1490.4361 1495.0644 1760.0882 1776.3656 2920.2856 3039.5742 3062.7347 3097.3403 3113.4234 3166.7267 3172.5701 3174.2137 Zero-point correction (Hartree): 0.136545 isoprene1NO34OE.tppc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74821168 Electronic state : 2-A Cartesian coordinates (Angs): O 4.315027 -0.380324 -0.155003 C 3.145325 0.309481 -0.291180 C 1.914315 -0.458162 0.104419 C 0.692191 0.045379 0.233872 C -0.421191 -0.849922 0.692669 O -1.477459 -0.925790 -0.291553 N -2.538068 -0.055641 -0.118891 O -3.345090 -0.134756 -0.989962 O -2.540129 0.656437 0.846231 H 3.240340 1.262334 0.252543 H 3.099612 0.620619 -1.351003 H 2.091407 -1.511907 0.293988 C 0.332531 1.477779 -0.031392 H -0.085639 -1.879709 0.784397 H -0.847038 -0.519127 1.637223 H -0.403063 1.543829 -0.836012 H 1.194982 2.069728 -0.326998 H -0.121937 1.931866 0.850065 Rotational constants (GHz): 4.0829800 0.5338000 0.5134400 Vibrational harmonic frequencies (cm-1): 28.1689 47.3223 62.5016 89.2100 167.3848 191.4498 207.5319 289.1575 303.9760 413.3197 453.7942 468.3880 548.3628 585.9979 679.0190 694.2719 816.4043 849.9458 890.4600 924.3384 988.4840 1026.2380 1052.1495 1062.2224 1087.5147 1126.6771 1145.4832 1226.7778 1301.0979 1326.8837 1368.1494 1369.7854 1400.3148 1416.4804 1431.2885 1480.0401 1491.8824 1495.0777 1757.6666 1770.6282 2934.7111 2980.7760 3061.8044 3113.1169 3115.4472 3160.7000 3167.5298 3175.3910 Zero-point correction (Hartree): 0.136110 isoprene1NO34OE.tppt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74821167 Electronic state : 2-A Cartesian coordinates (Angs): O -4.315043 -0.380003 -0.154574 C -3.145229 0.309517 -0.291488 C -1.914263 -0.458210 0.104082 C -0.692154 0.045287 0.233835 C 0.421170 -0.850159 0.692515 O 1.477462 -0.925898 -0.291653 N 2.537986 -0.055587 -0.118889 O 3.344769 -0.134157 -0.990231 O 2.540171 0.655995 0.846568 H -3.099807 0.620036 -1.351496 H -3.239883 1.262650 0.251779 H -2.091363 -1.512002 0.293353 C -0.332348 1.477744 -0.030977 H 0.846972 -0.519569 1.637162 H 0.085558 -1.879943 0.784058 H 0.121969 1.931531 0.850712 H -1.194681 2.069847 -0.326604 H 0.403409 1.543979 -0.835427 Rotational constants (GHz): 4.0827400 0.5338200 0.5134700 Vibrational harmonic frequencies (cm-1): 28.0723 47.2207 62.4901 89.2337 167.3895 191.4954 207.5763 289.1612 303.9585 413.3262 453.7980 468.4151 548.4086 585.9771 679.0083 694.2389 816.3880 849.9040 890.4465 924.2880 988.4544 1026.2253 1052.1547 1062.2220 1087.4910 1126.6458 1145.4747 1226.7772 1301.0885 1326.8680 1368.1628 1369.7922 1400.3084 1416.4773 1431.2806 1480.0338 1491.8776 1495.0932 1757.7249 1770.6388 2934.7778 2980.9221 3061.8289 3113.1114 3115.4680 3160.7293 3167.5171 3175.4113 Zero-point correction (Hartree): 0.136110 isoprene1NO34OE.tptt ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97067201 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87468637 T1 diagnostic: 0.021047 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83772936 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85793623 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84399931 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86244783 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87694427 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86960903 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74933149 Electronic state : 2-A Cartesian coordinates (Angs): O 4.231447 -0.888255 -0.091558 C 3.265411 0.024573 -0.419451 C 1.867775 -0.447893 -0.147359 C 0.841308 0.289755 0.262384 C -0.469701 -0.384284 0.536650 O -1.429864 0.238707 -0.345553 N -2.727943 -0.189397 -0.160792 O -2.920654 -1.028852 0.673936 O -3.508488 0.347829 -0.881890 H 3.495780 0.997725 0.029416 H 3.406885 0.181262 -1.506428 H 1.728940 -1.512528 -0.304968 C 0.858709 1.769587 0.508530 H -0.435325 -1.452326 0.335334 H -0.792315 -0.219909 1.565624 H 0.225680 2.278482 -0.219298 H 1.855623 2.195716 0.445719 H 0.449786 1.991494 1.496136 Rotational constants (GHz): 3.7615500 0.4971300 0.4711400 Vibrational harmonic frequencies (cm-1): 28.8492 53.8444 59.8718 94.6530 118.4624 155.1269 211.9951 257.2390 279.2236 368.5904 448.3611 491.9838 580.7056 628.6462 663.0465 760.8474 822.7992 848.6845 905.4152 958.2698 994.3660 1033.5517 1050.0682 1073.9105 1081.8571 1117.3131 1147.4227 1232.6362 1265.4286 1326.9411 1366.9388 1368.9134 1398.7534 1424.1643 1435.7078 1483.4135 1494.3869 1508.4866 1757.0535 1776.5924 2922.1952 3034.0656 3064.5402 3082.9162 3118.2301 3150.8059 3170.4331 3174.3827 Zero-point correction (Hartree): 0.136216 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------- TS.isoprene1NO34OE.1-5HshiftCH3.mpt 3.921e+42 0.00 0.00 7.842e+42 37.4 TS.isoprene1NO34OE.1-5HshiftCH3.mtt 3.475e+42 0.24 0.24 4.615e+42 22 TS.isoprene1NO34OE.1-5HshiftCH3.ctt 4.259e+42 0.53 0.53 3.484e+42 16.6 TS.isoprene1NO34OE.1-5HshiftCH3.cpt 2.396e+42 0.22 0.22 3.308e+42 15.8 TS.isoprene1NO34OE.1-5HshiftCH3.ppt 2.729e+42 0.69 0.69 1.699e+42 8.11 Total 2.095e+43 100 TS.isoprene1NO34OE.1-5HshiftCH3.cpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95071226 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.84979212 T1 diagnostic: 0.023734 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81609014 E(MP3/Aug-CC-pVTZ) (Hartree): -549.82946238 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82799664 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83783038 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.83065292 E(UHF/Aug-CC-pVTZ) (Hartree): -547.81635434 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72904338 Electronic state : 2-A Cartesian coordinates (Angs): C 1.817338 1.456754 0.335512 C 0.736631 0.601020 -0.221171 C 0.926991 -0.691321 -0.434762 C 2.226460 -1.379975 -0.105700 O 3.253619 -0.509636 0.260673 H 2.733303 0.619621 0.453134 H 2.035861 -2.106434 0.694025 H 2.550601 -1.934423 -0.995108 H 0.141541 -1.321156 -0.835152 H 2.213669 2.211102 -0.342626 H 1.612640 1.867087 1.323256 C -0.564644 1.301840 -0.504738 O -1.623562 0.411480 -0.859186 H -0.864312 1.919023 0.341117 H -0.476913 1.940019 -1.384417 N -2.187313 -0.263547 0.217749 O -1.869612 0.078231 1.318989 O -2.946927 -1.115066 -0.119642 Rotational constants (GHz): 2.6863400 0.7492300 0.6719900 Vibrational harmonic frequencies (cm-1): i1648.7861 46.5249 61.9214 72.5027 83.7590 184.3732 231.4879 306.5726 356.5948 389.6811 447.0524 518.3254 588.3417 668.0198 700.7438 748.3339 818.5902 839.4055 867.4402 922.7989 982.0605 993.3042 1033.2903 1039.1253 1074.3848 1109.1318 1139.1484 1178.4523 1214.7106 1242.6376 1306.9066 1325.8445 1359.5073 1381.8624 1424.8002 1453.7217 1482.6379 1505.2241 1548.4798 1760.7986 1768.5567 3002.0658 3031.6366 3086.5779 3090.2304 3134.1870 3156.5623 3195.9033 Zero-point correction (Hartree): 0.131847 TS.isoprene1NO34OE.1-5HshiftCH3.ctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72834942 Electronic state : 2-A Cartesian coordinates (Angs): C 1.871756 1.551473 -0.000054 C 0.925468 0.402573 0.000210 C 1.363723 -0.846726 0.000472 C 2.831319 -1.189536 0.000373 O 3.680778 -0.082108 -0.000737 H 2.960433 0.947593 -0.001009 H 3.034447 -1.801380 0.888028 H 3.034024 -1.802855 -0.886341 H 0.680251 -1.685126 0.000680 H 1.859622 2.162598 -0.901223 H 1.861049 2.161794 0.901678 C -0.524473 0.789645 0.000173 O -1.312910 -0.405331 -0.000328 H -0.765537 1.384068 0.882998 H -0.765307 1.384683 -0.882298 N -2.675936 -0.181532 -0.000096 O -3.314344 -1.185486 -0.000354 O -3.050297 0.957271 0.000308 Rotational constants (GHz): 3.8124900 0.5723000 0.5023500 Vibrational harmonic frequencies (cm-1): i1628.1190 42.7135 51.2992 70.2191 115.2442 141.3332 193.7445 264.9217 310.4052 337.2903 449.5649 515.3366 595.9834 638.9205 732.3762 791.6963 821.2456 839.2620 875.8738 958.2615 993.3975 994.1233 1030.0313 1052.8882 1081.1653 1107.5967 1142.7079 1169.7646 1218.6796 1246.7660 1278.0282 1323.9570 1358.0638 1376.1495 1435.4260 1456.3559 1507.8678 1508.5081 1549.9984 1756.3370 1767.5773 3003.3554 3032.5410 3071.0757 3089.4473 3113.3446 3158.5686 3217.0204 Zero-point correction (Hartree): 0.131647 TS.isoprene1NO34OE.1-5HshiftCH3.mpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95137648 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85048365 T1 diagnostic: 0.023347 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81742804 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83038510 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82883426 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83835344 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.83173911 E(UHF/Aug-CC-pVTZ) (Hartree): -547.81796490 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72943419 Electronic state : 2-A Cartesian coordinates (Angs): C 1.203993 1.489859 -0.371744 C 0.696155 0.389263 0.490622 C 1.367857 -0.746558 0.613124 C 2.684316 -0.995508 -0.072813 O 3.138079 0.074595 -0.843670 H 2.270367 0.992760 -0.770957 H 3.428445 -1.230332 0.698696 H 2.566970 -1.882504 -0.708578 H 0.983122 -1.559181 1.218153 H 0.612438 1.690588 -1.262862 H 1.462776 2.407408 0.154705 C -0.594433 0.612844 1.224743 O -1.691572 0.842298 0.316564 H -0.833872 -0.209073 1.893122 H -0.571444 1.547188 1.784335 N -2.192573 -0.303621 -0.281235 O -1.798637 -1.361489 0.119910 O -2.987635 -0.071768 -1.135498 Rotational constants (GHz): 2.6996600 0.7193300 0.6803600 Vibrational harmonic frequencies (cm-1): i1608.8053 42.0020 45.8542 67.0588 83.4476 167.1415 235.3135 294.6030 344.7119 416.2351 445.4600 538.7585 596.4925 655.9552 698.1193 751.8904 821.0057 857.0710 872.0078 925.5009 947.8913 995.8896 1029.0476 1053.6432 1073.3675 1081.9865 1148.1514 1171.7326 1225.2930 1246.5438 1293.1157 1344.1308 1364.4396 1373.7217 1418.1598 1458.8722 1486.3831 1504.6005 1555.2737 1757.0982 1763.3683 2998.2078 3027.0608 3091.4799 3102.5032 3161.7771 3167.2856 3192.4649 Zero-point correction (Hartree): 0.131888 TS.isoprene1NO34OE.1-5HshiftCH3.mtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95084746 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85036177 T1 diagnostic: 0.022657 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81775819 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83083736 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82846814 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83822839 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.83254196 E(UHF/Aug-CC-pVTZ) (Hartree): -547.81945401 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72901686 Electronic state : 2-A Cartesian coordinates (Angs): C 1.258615 1.219819 0.644565 C 0.904164 -0.163197 0.228815 C 1.817637 -0.978629 -0.278615 C 3.263728 -0.588901 -0.431767 O 3.539920 0.730032 -0.073336 H 2.476693 1.227645 0.398980 H 3.866182 -1.277000 0.174721 H 3.541590 -0.736717 -1.483313 H 1.560872 -1.984659 -0.589038 H 0.835324 2.008453 0.026440 H 1.134894 1.426192 1.706670 C -0.504251 -0.623640 0.452059 O -1.339544 0.281388 -0.301709 H -0.662863 -1.641151 0.102083 H -0.782728 -0.554708 1.504116 N -2.692906 0.060937 -0.143792 O -3.025898 -0.849856 0.562430 O -3.369350 0.827519 -0.752941 Rotational constants (GHz): 4.1161700 0.5426200 0.5133600 Vibrational harmonic frequencies (cm-1): i1607.3609 48.8000 54.0097 62.4767 103.6529 152.8266 236.8941 258.2780 328.5218 343.4437 453.9283 531.7809 593.2419 632.0870 728.5921 793.5695 822.3514 852.0153 875.7488 947.3968 961.3942 1009.9273 1029.7534 1060.8902 1076.9082 1087.9623 1147.4594 1178.6388 1227.9883 1244.6362 1267.0486 1344.9931 1365.6418 1370.6714 1430.1259 1456.8402 1504.4608 1506.8505 1555.4857 1756.3232 1758.2943 2998.8025 3027.2382 3085.3871 3094.7038 3151.1316 3166.6184 3192.6841 Zero-point correction (Hartree): 0.131857 TS.isoprene1NO34OE.1-5HshiftCH3.ppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72845467 Electronic state : 2-A Cartesian coordinates (Angs): C 0.708209 -1.125576 0.265735 C 0.764589 0.360874 0.247382 C 1.901670 0.991857 -0.012522 C 3.201038 0.273239 -0.262806 O 3.087466 -1.115457 -0.292939 H 1.891385 -1.403595 0.023067 H 3.593968 0.618594 -1.227846 H 3.911725 0.576342 0.516762 H 1.948277 2.074616 -0.036199 H 0.451191 -1.567319 1.226046 H 0.141458 -1.577815 -0.546816 C -0.481523 1.138972 0.563192 O -1.525155 0.892531 -0.403174 H -0.860950 0.914044 1.557204 H -0.306678 2.207710 0.470538 N -2.374659 -0.160739 -0.116327 O -3.181892 -0.349041 -0.969298 O -2.219376 -0.747233 0.918617 Rotational constants (GHz): 3.3293400 0.6539100 0.6056800 Vibrational harmonic frequencies (cm-1): i1575.2016 47.0825 55.0080 68.1991 89.5883 170.1902 239.7851 289.5326 353.5605 427.5530 435.8346 535.4400 600.6455 667.9513 694.1296 753.0478 817.0172 851.7518 872.7238 917.7195 949.1874 1007.4320 1028.2942 1044.7559 1067.5902 1092.6480 1149.5951 1186.9206 1226.4247 1246.3844 1299.0944 1346.4610 1362.9289 1375.1030 1417.1720 1452.4427 1482.6563 1505.1016 1555.4285 1749.1908 1758.3858 2997.8672 3025.9267 3094.4369 3113.5708 3165.5893 3169.2901 3189.0661 Zero-point correction (Hartree): 0.132010 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------- TS.isoprene1NO34OE.epoxy.mpmt 8.076e+42 0.00 0.00 1.615e+43 43.7 TS.isoprene1NO34OE.epoxy.pcmt 4.326e+42 0.18 0.18 6.356e+42 17.2 TS.isoprene1NO34OE.epoxy.pmtt 4.649e+42 0.58 0.58 3.493e+42 9.44 TS.isoprene1NO34OE.epoxy.pptt 6.341e+42 1.05 1.05 2.145e+42 5.8 TS.isoprene1NO34OE.epoxy.mctt 4.929e+42 0.93 0.93 2.064e+42 5.58 TS.isoprene1NO34OE.epoxy.pcpt 6.090e+42 1.08 1.08 1.956e+42 5.29 TS.isoprene1NO34OE.epoxy.mcmt 6.058e+42 1.08 1.08 1.944e+42 5.26 TS.isoprene1NO34OE.epoxy.mmpt 3.969e+42 0.84 0.84 1.914e+42 5.18 TS.isoprene1NO34OE.epoxy.mppt 3.344e+42 1.38 1.38 6.498e+41 1.76 TS.isoprene1NO34OE.epoxy.mmmt 2.688e+42 1.68 1.68 3.135e+41 0.848 Total 3.699e+43 100 TS.isoprene1NO34OE.epoxy.mcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73790533 Electronic state : 2-A Cartesian coordinates (Angs): O -1.691975 -1.522767 0.686991 C -2.425404 -1.186811 -0.425706 C -1.154953 -0.460571 -0.684124 C -0.871350 0.803362 -0.242158 C 0.467795 1.424620 -0.514442 O 1.476142 0.482994 -0.878633 N 1.937481 -0.285833 0.192667 O 2.668561 -1.157627 -0.150717 O 1.569453 0.018116 1.287890 H -2.618497 -2.002492 -1.124138 H -3.316084 -0.582997 -0.247779 H -0.402123 -1.015838 -1.223964 C -1.784652 1.642262 0.582367 H 0.426410 2.083873 -1.383848 H 0.798396 2.011846 0.342234 H -2.782356 1.222258 0.656943 H -1.857427 2.655201 0.178719 H -1.376750 1.726081 1.593299 Rotational constants (GHz): 2.0753500 0.9624700 0.8057100 Vibrational harmonic frequencies (cm-1): i545.6302 22.0977 56.2276 77.7954 117.3788 131.5323 186.0047 246.7566 336.2359 375.7815 399.6174 435.6814 554.2149 662.6320 710.6752 790.8584 818.6322 902.0317 921.3595 970.2679 993.1585 1037.4428 1043.6559 1054.5824 1105.0800 1167.9119 1221.3741 1240.0172 1278.5234 1299.1652 1344.5191 1387.5060 1409.6594 1433.5946 1468.4286 1475.4431 1482.1279 1542.1909 1551.2633 1776.5216 3046.7510 3057.0436 3075.9659 3094.1627 3115.0343 3120.4395 3182.2443 3227.0592 Zero-point correction (Hartree): 0.136569 TS.isoprene1NO34OE.epoxy.mctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73799829 Electronic state : 2-A Cartesian coordinates (Angs): O -2.850884 -0.920675 0.953174 C -2.962227 -0.957422 -0.416105 C -1.513547 -0.666014 -0.253009 C -0.997838 0.597645 -0.153823 C 0.459806 0.849666 0.053184 O 1.181779 -0.363178 -0.180906 N 2.546558 -0.253358 0.012970 O 2.974486 0.819637 0.332456 O 3.127784 -1.273742 -0.173687 H -3.173028 -1.938319 -0.844166 H -3.572664 -0.174106 -0.868586 H -0.861726 -1.521755 -0.180859 C -1.827627 1.839773 -0.163490 H 0.816550 1.625045 -0.628344 H 0.646582 1.193894 1.074015 H -2.861657 1.628523 0.092677 H -1.794404 2.321589 -1.144375 H -1.442280 2.560402 0.560008 Rotational constants (GHz): 2.9162800 0.6385700 0.5529800 Vibrational harmonic frequencies (cm-1): i545.3437 45.4511 62.2439 73.4581 122.5985 134.9057 173.1730 201.6194 268.8814 333.4171 361.7847 442.2299 561.0244 637.2024 751.9369 820.8410 826.2655 910.7551 956.0695 971.5533 994.6855 1032.0045 1051.4869 1063.9249 1112.4189 1171.0551 1220.5223 1242.2265 1271.3279 1279.1504 1343.1927 1381.5763 1413.4060 1435.8518 1466.4203 1489.5687 1498.7321 1543.7917 1551.9066 1764.1230 3048.4244 3054.0068 3055.0742 3094.5392 3103.1054 3113.6046 3172.5107 3253.5465 Zero-point correction (Hartree): 0.136411 TS.isoprene1NO34OE.epoxy.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73723219 Electronic state : 2-A Cartesian coordinates (Angs): O -3.003743 -0.159393 1.113469 C -3.321899 0.232512 -0.163554 C -2.071203 -0.535508 -0.407017 C -0.806537 -0.012773 -0.368763 C 0.341855 -0.913721 -0.705986 O 1.359662 -0.899087 0.315914 N 2.395068 0.002428 0.126616 O 3.173674 0.002674 1.025012 O 2.400593 0.657207 -0.878005 H -4.214433 -0.229804 -0.588158 H -3.284138 1.304837 -0.360113 H -2.203009 -1.591969 -0.592585 C -0.497485 1.397993 -0.000761 H 0.029869 -1.954891 -0.739403 H 0.798352 -0.644038 -1.657040 H -1.389306 1.941729 0.293842 H -0.003531 1.916866 -0.824770 H 0.190854 1.418049 0.847270 Rotational constants (GHz): 3.5556300 0.6282100 0.6192900 Vibrational harmonic frequencies (cm-1): i552.7647 34.0212 62.7898 87.1171 137.3446 165.1712 201.8017 245.8406 310.5704 358.7354 431.2582 434.4196 567.3662 670.0759 689.4196 799.9979 816.0162 908.1055 916.1424 958.4488 997.7448 1028.7245 1046.8668 1053.3776 1080.8289 1170.7848 1217.4586 1246.4893 1277.7164 1303.0009 1367.2974 1378.5544 1410.2932 1430.5829 1459.9686 1477.0463 1483.0388 1544.7457 1546.3195 1761.5602 3054.4555 3057.3990 3103.7177 3106.1039 3114.0907 3158.0771 3180.2697 3219.4085 Zero-point correction (Hartree): 0.136851 TS.isoprene1NO34OE.epoxy.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73842388 Electronic state : 2-A Cartesian coordinates (Angs): O 2.045272 -1.328516 -0.729685 C 2.890103 -0.609455 0.077485 C 1.575295 -0.265319 0.686948 C 0.781450 0.769486 0.279450 C -0.506015 1.030391 0.996904 O -1.648753 0.867003 0.129798 N -2.010038 -0.456644 -0.096818 O -1.452304 -1.301765 0.540733 O -2.867285 -0.567251 -0.913332 H 3.535241 -1.202520 0.727675 H 3.431019 0.208162 -0.402186 H 1.224640 -0.926679 1.466081 C 1.093504 1.666499 -0.871339 H -0.624722 0.410027 1.880663 H -0.589902 2.081496 1.274399 H 1.903022 1.278611 -1.482101 H 1.357280 2.667493 -0.518276 H 0.212208 1.774544 -1.505337 Rotational constants (GHz): 2.2974400 0.8628700 0.7528300 Vibrational harmonic frequencies (cm-1): i561.3667 35.3191 61.8508 79.3821 98.0022 143.4973 186.6233 254.6779 304.4060 370.8331 421.6623 449.0509 565.5240 658.5171 699.1449 806.8818 819.0714 905.6441 926.8172 953.8264 996.8193 1027.7090 1036.1982 1055.1965 1085.6142 1172.4879 1217.2876 1242.6067 1276.7405 1291.3611 1367.5722 1378.3101 1413.9016 1426.2032 1461.9298 1483.5992 1487.3127 1542.8889 1552.8480 1769.4042 3047.6631 3052.3757 3095.1411 3107.6603 3111.5148 3163.7120 3174.9938 3226.0397 Zero-point correction (Hartree): 0.136703 TS.isoprene1NO34OE.epoxy.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96201956 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86251583 T1 diagnostic: 0.027776 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81849670 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83563170 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84026942 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85217211 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86754938 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84270834 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73965113 Electronic state : 2-A Cartesian coordinates (Angs): O -3.309312 -0.023205 0.382999 C -2.792885 -0.759999 -0.655211 C -1.588410 -0.640621 0.209929 C -0.695172 0.391607 0.162174 C 0.407221 0.439783 1.172515 O 1.687350 0.714731 0.570276 N 2.226194 -0.350748 -0.133750 O 1.656724 -1.403340 -0.070507 O 3.221374 -0.066181 -0.720147 H -3.173195 -1.778956 -0.740841 H -2.748779 -0.258017 -1.622710 H -1.465367 -1.414919 0.953394 C -0.773772 1.533071 -0.795540 H 0.287887 1.303111 1.829540 H 0.465020 -0.466068 1.770061 H -1.752937 1.602372 -1.259850 H -0.017328 1.436415 -1.578665 H -0.569628 2.472216 -0.278847 Rotational constants (GHz): 3.0704000 0.6991200 0.6597900 Vibrational harmonic frequencies (cm-1): i537.2140 24.1264 59.0630 74.2655 80.0543 133.1645 187.7530 245.3144 314.9110 347.4385 415.0389 465.2484 568.5059 660.6710 709.5732 795.9380 822.8888 906.6866 928.7419 968.0514 995.0842 1026.1440 1037.2813 1057.0468 1088.5012 1172.0438 1218.6513 1245.3468 1277.8543 1288.7619 1366.0079 1378.4656 1413.5773 1429.1206 1463.0489 1476.4365 1484.9782 1544.0181 1551.3488 1762.2747 3052.8001 3057.7266 3082.4570 3106.2704 3116.6094 3157.9542 3175.1199 3222.8864 Zero-point correction (Hartree): 0.136588 TS.isoprene1NO34OE.epoxy.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73762503 Electronic state : 2-A Cartesian coordinates (Angs): O -3.336461 0.232371 0.689416 C -3.242936 0.002649 -0.661837 C -2.013503 -0.677990 -0.174293 C -0.796013 -0.078172 0.004338 C 0.313941 -0.889960 0.596681 O 1.465160 -0.920230 -0.274223 N 2.449424 0.022622 -0.020612 O 2.310716 0.749340 0.922072 O 3.339934 -0.022669 -0.807584 H -3.988958 -0.678440 -1.074084 H -3.101999 0.883107 -1.289434 H -2.136322 -1.716012 0.100112 C -0.515880 1.358492 -0.276056 H 0.616563 -0.506288 1.569957 H 0.037241 -1.937021 0.691369 H -1.400093 1.887521 -0.616422 H 0.265323 1.459981 -1.034067 H -0.146180 1.848187 0.626409 Rotational constants (GHz): 3.9097600 0.6089800 0.5890000 Vibrational harmonic frequencies (cm-1): i550.3141 31.3010 58.8878 88.8301 128.2264 164.8588 200.6130 247.8372 274.0780 340.4400 432.9550 462.2024 571.8007 671.5694 689.0398 794.4252 815.4561 908.0443 923.5663 973.2474 991.5302 1027.1107 1037.8974 1053.2240 1080.6762 1168.4792 1219.1065 1247.6397 1274.9686 1293.5762 1364.9085 1379.8870 1412.2694 1430.3666 1463.0374 1475.2415 1483.4736 1543.8011 1546.9578 1762.0508 3053.7420 3058.2618 3101.5502 3106.8451 3117.7861 3159.0767 3181.7641 3218.8934 Zero-point correction (Hartree): 0.136762 TS.isoprene1NO34OE.epoxy.pcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73939114 Electronic state : 2-A Cartesian coordinates (Angs): O -2.819404 -0.928771 -0.632303 C -2.347075 -1.179440 0.634427 C -1.120575 -0.669856 -0.031407 C -0.768633 0.650375 -0.095699 C 0.462512 1.078260 -0.835296 O 1.436769 0.043155 -0.991178 N 2.121043 -0.266199 0.178488 O 1.923677 0.425204 1.136169 O 2.839891 -1.205664 0.059854 H -2.763771 -0.562887 1.432329 H -2.295728 -2.231860 0.916421 H -0.504235 -1.410809 -0.519213 C -1.580940 1.769887 0.458611 H 0.221197 1.335450 -1.869119 H 0.916701 1.947222 -0.360529 H -1.086959 2.196298 1.336161 H -2.583034 1.451483 0.728249 H -1.670666 2.571751 -0.277867 Rotational constants (GHz): 2.3589200 0.8089700 0.7191600 Vibrational harmonic frequencies (cm-1): i545.9839 30.0942 63.2824 77.3909 118.2797 139.0067 192.5012 235.8634 328.6512 370.2974 387.4197 449.6014 553.6400 665.7689 715.7260 790.9954 820.4136 907.7860 929.7257 958.4107 987.9874 1034.1391 1052.5501 1057.2567 1103.6298 1170.8778 1219.8377 1242.3093 1279.3976 1299.1021 1341.4247 1387.2988 1409.5564 1433.4770 1466.2909 1478.6857 1484.9350 1544.9090 1551.6282 1767.3465 3045.1544 3056.8050 3074.7404 3095.0776 3115.7465 3126.7487 3178.5497 3228.5421 Zero-point correction (Hartree): 0.136619 TS.isoprene1NO34OE.epoxy.pcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73790533 Electronic state : 2-A Cartesian coordinates (Angs): O 1.692044 -1.522747 0.686917 C 2.425642 -1.186548 -0.425591 C 1.155134 -0.460474 -0.684202 C 0.871251 0.803362 -0.242149 C -0.467882 1.424476 -0.514864 O -1.476134 0.482636 -0.878803 N -1.937447 -0.285881 0.192722 O -2.668531 -1.157778 -0.150388 O -1.569385 0.018381 1.287850 H 3.316192 -0.582608 -0.247433 H 2.619000 -2.002123 -1.124073 H 0.402506 -1.015783 -1.224278 C 1.784259 1.642292 0.582664 H -0.798630 2.012047 0.341509 H -0.426435 2.083338 -1.384565 H 1.857804 2.654993 0.178549 H 2.781709 1.221868 0.658257 H 1.375591 1.726845 1.593223 Rotational constants (GHz): 2.0753800 0.9624600 0.8057400 Vibrational harmonic frequencies (cm-1): i545.6413 22.0360 56.2134 77.7955 117.0257 131.5260 185.9936 246.7632 336.2377 375.8076 399.5937 435.6883 554.2190 662.6171 710.6982 790.8732 818.6335 902.0338 921.3634 970.2811 993.1344 1037.4315 1043.6414 1054.5849 1105.0631 1167.9183 1221.3721 1240.0220 1278.5235 1299.1648 1344.5203 1387.5119 1409.6568 1433.6041 1468.4110 1475.3959 1482.1551 1542.1850 1551.2613 1776.5199 3046.7448 3057.0401 3075.9755 3094.1400 3115.0295 3120.4886 3182.2614 3227.0750 Zero-point correction (Hartree): 0.136568 TS.isoprene1NO34OE.epoxy.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73876125 Electronic state : 2-A Cartesian coordinates (Angs): O 3.437302 -0.573816 0.556723 C 3.330879 -0.032645 -0.701191 C 1.948782 -0.547450 -0.502885 C 0.933798 0.157515 0.082908 C -0.377906 -0.521726 0.305092 O -1.372906 0.334080 -0.296633 N -2.673709 -0.085585 -0.093964 O -3.482326 0.642915 -0.574846 O -2.836184 -1.103366 0.518573 H 3.442127 1.050332 -0.768064 H 3.887090 -0.551297 -1.483411 H 1.780920 -1.569795 -0.808771 C 1.065766 1.552477 0.594418 H -0.421395 -1.507786 -0.152050 H -0.596927 -0.610596 1.371368 H 0.570686 2.256751 -0.077744 H 2.105902 1.841587 0.712191 H 0.572557 1.642362 1.563645 Rotational constants (GHz): 4.0165400 0.5493100 0.5214800 Vibrational harmonic frequencies (cm-1): i549.5404 41.5507 62.6698 84.7959 98.5956 149.7633 171.2023 218.5078 265.0715 314.1935 387.2720 470.6585 573.7944 632.9230 749.8286 819.7296 823.0291 915.5495 955.0486 985.0213 997.9070 1024.2134 1038.0472 1068.6346 1085.4754 1171.5730 1219.1346 1243.8800 1261.6953 1278.1148 1368.3995 1376.0560 1418.5584 1432.7180 1464.5273 1482.0960 1505.4240 1543.0937 1550.2385 1760.6376 3056.8021 3059.1813 3070.3415 3110.8785 3117.5837 3145.7624 3173.6238 3226.4856 Zero-point correction (Hartree): 0.136622 TS.isoprene1NO34OE.epoxy.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73792893 Electronic state : 2-A Cartesian coordinates (Angs): O 2.961669 -0.073175 1.253117 C 3.413586 -0.353232 -0.012474 C 1.984862 -0.754101 -0.128780 C 0.961095 0.083508 -0.478028 C -0.414676 -0.484562 -0.612525 O -1.259429 0.271263 0.282699 N -2.598300 -0.060131 0.205624 O -3.285375 0.587877 0.928861 O -2.907786 -0.936165 -0.553265 H 3.732655 0.502803 -0.608449 H 4.112388 -1.187863 -0.087268 H 1.766612 -1.781717 0.123372 C 1.113822 1.543529 -0.734283 H -0.794207 -0.359024 -1.628455 H -0.455384 -1.537909 -0.344207 H 0.756354 1.795902 -1.735909 H 2.142005 1.873381 -0.626516 H 0.502905 2.106095 -0.026685 Rotational constants (GHz): 3.4772400 0.5691600 0.5596000 Vibrational harmonic frequencies (cm-1): i560.3941 34.6405 56.3949 77.9763 102.7925 149.5384 162.5700 228.3625 276.6076 319.8957 382.3731 456.0526 568.7110 631.5552 747.0573 820.6888 825.4660 914.6661 955.0350 961.7216 1004.1576 1030.0399 1044.4999 1065.1011 1081.0746 1169.9265 1217.3020 1245.8024 1268.9509 1277.0960 1369.0628 1378.0530 1420.8956 1434.1911 1463.4244 1475.0334 1504.3056 1541.8086 1552.7516 1759.3052 3053.6740 3056.0731 3075.0730 3109.6929 3114.7279 3146.3926 3181.7863 3223.1888 Zero-point correction (Hartree): 0.136543 ################################################################################# 1-NO3-isoprene-2-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- isoprene1NO32O.cttt 2.552e+42 0.00 0.00 2.552e+42 21.3 isoprene1NO32O.cpmt 1.799e+42 0.02 0.02 1.729e+42 14.4 isoprene1NO32O.cptt 2.655e+42 0.55 0.55 1.054e+42 8.8 isoprene1NO32O.cmtt 2.728e+42 0.59 0.59 1.002e+42 8.37 isoprene1NO32O.cmmt 1.553e+42 0.31 0.31 9.146e+41 7.64 isoprene1NO32O.ctmt 1.778e+42 0.66 0.66 5.811e+41 4.85 isoprene1NO32O.ctpt 2.439e+42 0.89 0.89 5.422e+41 4.53 isoprene1NO32O.cppt 1.657e+42 0.70 0.70 5.112e+41 4.27 isoprene1NO32O.lmpt 1.701e+42 0.82 0.82 4.282e+41 3.57 isoprene1NO32O.hpmt 1.485e+42 0.75 0.75 4.186e+41 3.49 isoprene1NO32O.ttpt 1.341e+42 0.85 0.85 3.205e+41 2.68 isoprene1NO32O.tpmt 1.977e+42 1.13 1.13 2.950e+41 2.46 isoprene1NO32O.lptt 2.160e+42 1.29 1.29 2.461e+41 2.05 isoprene1NO32O.ltpt 1.294e+42 1.06 1.06 2.158e+41 1.8 isoprene1NO32O.cmpt 9.650e+41 1.08 1.08 1.548e+41 1.29 isoprene1NO32O.tmmm 3.522e+42 1.85 1.85 1.542e+41 1.29 isoprene1NO32O.pmpt 1.873e+42 1.55 1.55 1.359e+41 1.13 isoprene1NO32O.hmpt 1.296e+42 1.39 1.39 1.249e+41 1.04 isoprene1NO32O.lmtt 2.384e+42 1.77 1.77 1.198e+41 1 isoprene1NO32O.tppt 1.669e+42 1.58 1.58 1.163e+41 0.971 isoprene1NO32O.ltmt 1.839e+42 1.75 1.75 9.593e+40 0.801 isoprene1NO32O.mmtm 2.175e+42 1.87 1.87 9.173e+40 0.766 isoprene1NO32O.lppt 1.573e+42 1.77 1.77 7.926e+40 0.662 isoprene1NO32O.pmtt 3.228e+42 2.52 2.52 4.560e+40 0.381 isoprene1NO32O.lmmt 2.827e+42 2.69 2.69 3.012e+40 0.251 isoprene1NO32O.ptpm 2.934e+42 3.35 3.35 1.028e+40 0.0858 isoprene1NO32O.tmpt 1.548e+42 3.09 3.09 8.403e+39 0.0701 isoprene1NO32O.httt 2.047e+42 4.94 4.94 4.847e+38 0.00405 Total 1.198e+43 100 isoprene1NO32O.cmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75029174 Electronic state : 2-A Cartesian coordinates (Angs): C 0.782841 2.238832 -0.061733 C 0.871349 1.091800 0.588580 C 1.290717 -0.207862 -0.058201 O 1.704170 -0.054862 -1.359315 C 2.530336 -0.789756 0.660614 C 0.173118 -1.257336 0.009182 O -0.987825 -0.810166 -0.697698 N -1.943458 -0.148329 0.061872 O -2.807074 0.326450 -0.601318 O -1.816072 -0.145081 1.253543 H 0.471161 3.142499 0.442828 H 1.025545 2.303310 -1.113958 H 0.614538 1.025020 1.640401 H 2.291400 -0.911519 1.716431 H 3.361905 -0.097164 0.560176 H 2.802117 -1.752330 0.231640 H 0.484844 -2.144986 -0.537203 H -0.083064 -1.511327 1.034235 Rotational constants (GHz): 2.2170500 0.9726100 0.8791800 Vibrational harmonic frequencies (cm-1): 51.4391 64.2117 94.2487 122.6227 218.5040 239.3233 257.5692 289.3378 318.2865 377.7263 450.1851 482.0182 550.5485 655.7645 685.8356 713.0952 774.3690 812.8034 913.0519 926.4048 934.8079 989.4484 1000.7503 1030.9832 1041.1964 1065.4874 1089.3415 1188.6800 1255.1937 1318.2290 1335.4274 1363.4480 1388.6948 1414.1126 1446.4612 1474.2262 1481.1177 1501.3107 1735.1409 1767.2471 3074.4802 3113.7633 3156.7131 3171.1972 3172.6311 3177.2242 3183.3707 3264.2245 Zero-point correction (Hartree): 0.136991 isoprene1NO32O.cmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74920152 Electronic state : 2-A Cartesian coordinates (Angs): C -0.701216 2.237370 -0.144612 C -0.952202 1.076678 -0.723720 C -1.204164 -0.201262 0.042916 O -1.209290 -0.034389 1.406724 C -2.625514 -0.738351 -0.248489 C -0.195118 -1.296908 -0.374217 O 1.053458 -0.791775 -0.856394 N 1.834342 -0.157314 0.096122 O 2.829163 0.312608 -0.354361 O 1.435250 -0.161647 1.225201 H -0.525080 3.127795 -0.731379 H -0.667062 2.321707 0.933564 H -0.970640 0.985456 -1.805109 H -2.762425 -0.798194 -1.327357 H -3.363040 -0.056280 0.167040 H -2.752546 -1.724881 0.194684 H -0.040378 -1.978893 0.459728 H -0.558591 -1.839050 -1.244654 Rotational constants (GHz): 2.2220000 1.0502200 0.9440800 Vibrational harmonic frequencies (cm-1): 53.4359 75.7843 97.5808 143.2205 239.2754 250.8956 267.7425 298.5394 332.6968 345.5529 426.1858 479.1676 570.2696 649.2292 694.2415 736.1917 765.0453 817.7079 903.8082 931.7466 948.2825 983.5417 1001.7498 1038.8855 1040.3984 1066.0027 1097.2437 1182.2488 1252.1193 1319.9091 1331.9384 1366.5791 1389.0484 1412.2371 1443.8336 1476.0384 1481.4833 1502.8278 1735.3184 1766.5952 3071.6403 3103.8399 3154.5093 3165.5993 3167.2105 3169.5244 3179.5638 3265.5443 Zero-point correction (Hartree): 0.137128 isoprene1NO32O.cmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74968556 Electronic state : 2-A Cartesian coordinates (Angs): C -2.301704 1.882747 -0.275588 C -1.693033 0.810398 -0.747455 C -1.290398 -0.376469 0.099749 O -1.488908 -0.173774 1.442259 C -2.201910 -1.584642 -0.230303 C 0.153075 -0.799122 -0.173031 O 0.961695 0.333184 0.167756 N 2.315674 0.130869 -0.010625 O 2.976659 1.072116 0.291652 O 2.662109 -0.935165 -0.438952 H -2.580335 2.697321 -0.928913 H -2.532673 1.973742 0.777106 H -1.452927 0.724443 -1.802813 H -2.129878 -1.791102 -1.297443 H -3.229274 -1.329244 0.014925 H -1.893342 -2.461153 0.335958 H 0.421044 -1.645583 0.456382 H 0.299055 -1.052867 -1.222775 Rotational constants (GHz): 2.4471600 0.7834900 0.6815800 Vibrational harmonic frequencies (cm-1): 55.9373 64.0668 69.4388 143.3862 164.8565 222.3961 258.1802 282.3967 312.9736 323.0460 416.5261 464.1515 567.2232 641.4568 698.0899 738.7696 806.8473 822.6609 929.7653 947.8653 955.7996 997.9809 1002.4162 1031.7078 1038.0412 1047.0084 1108.9071 1206.6001 1244.3828 1309.8689 1325.6034 1360.9099 1388.3374 1426.1407 1442.3855 1477.6374 1499.4300 1506.2738 1736.3986 1760.7538 3075.1555 3089.8847 3151.6865 3159.3163 3165.5570 3174.7677 3181.1959 3267.3904 Zero-point correction (Hartree): 0.136830 isoprene1NO32O.cpmt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97395561 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87679478 T1 diagnostic: 0.022322 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83889909 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85882528 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84589271 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86389173 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87472791 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86663072 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75067725 Electronic state : 2-A Cartesian coordinates (Angs): C -3.035497 -1.169018 -0.148305 C -2.356887 -0.207773 0.452883 C -1.028321 0.316797 -0.037859 O -0.573109 -0.297562 -1.173333 C -1.159393 1.802978 -0.454122 C 0.015390 0.178898 1.087478 O 1.286544 0.654632 0.661136 N 2.080234 -0.290107 0.004721 O 3.015742 0.203929 -0.536206 O 1.766649 -1.439335 0.086092 H -3.986110 -1.508523 0.238073 H -2.657105 -1.635377 -1.048248 H -2.739092 0.260318 1.355211 H -1.571075 2.356504 0.389498 H -1.839250 1.882794 -1.298400 H -0.185136 2.205254 -0.719327 H -0.248194 0.818210 1.928567 H 0.085959 -0.853043 1.419616 Rotational constants (GHz): 2.7246600 0.8514400 0.7768700 Vibrational harmonic frequencies (cm-1): 53.4119 62.9518 82.8916 111.8241 228.1013 231.1414 271.6327 293.4191 339.7481 385.8144 401.6936 456.3810 594.0928 653.4131 680.0409 702.9330 785.7059 814.5808 909.0590 923.5436 935.6721 960.0915 1002.8728 1036.2073 1044.6517 1086.5517 1108.1095 1164.4436 1254.3103 1307.4100 1324.5070 1365.9679 1383.5749 1420.2160 1444.2297 1477.2929 1487.0111 1502.4458 1734.7083 1776.6765 3075.5959 3108.8962 3158.9905 3161.7064 3173.0055 3177.1932 3180.0758 3263.5420 Zero-point correction (Hartree): 0.136914 isoprene1NO32O.cppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74967579 Electronic state : 2-A Cartesian coordinates (Angs): C 3.482560 0.222926 -0.374087 C 2.256206 0.699691 -0.250886 C 1.062873 -0.137267 0.155174 O 1.390112 -1.444578 0.415690 C 0.497639 0.374579 1.499970 C 0.020688 -0.069571 -0.972766 O -1.206310 -0.714500 -0.620602 N -2.201973 0.108917 -0.118711 O -3.169588 -0.494104 0.218016 O -1.999508 1.290515 -0.084631 H 4.304188 0.863800 -0.661436 H 3.696796 -0.819402 -0.178663 H 2.044363 1.746892 -0.442787 H 0.214110 1.419006 1.383438 H 1.268466 0.286863 2.261172 H -0.370096 -0.210960 1.797588 H -0.166434 0.955656 -1.278999 H 0.384972 -0.645086 -1.821553 Rotational constants (GHz): 3.2475100 0.7490300 0.7258000 Vibrational harmonic frequencies (cm-1): 53.2049 64.9993 83.0463 109.5616 245.7082 259.5429 284.1475 288.5543 311.6986 389.0429 418.5216 440.3837 581.8763 649.9784 689.1621 702.5606 776.6717 816.0914 912.8053 925.9304 930.3904 969.8811 1000.5902 1039.6594 1042.1887 1078.2847 1112.8102 1166.4261 1262.7833 1306.7431 1333.9344 1365.4776 1386.7506 1420.7877 1442.7199 1472.5197 1478.0808 1508.4105 1731.3761 1762.2156 3078.2043 3113.9717 3163.9870 3165.8511 3171.9209 3176.3515 3179.4929 3264.0932 Zero-point correction (Hartree): 0.136985 isoprene1NO32O.cptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74971983 Electronic state : 2-A Cartesian coordinates (Angs): C 3.390735 -0.942728 0.264753 C 2.352769 -0.613935 -0.483639 C 1.212832 0.262412 -0.009263 O 1.373290 0.678381 1.287598 C 1.192543 1.574581 -0.830202 C -0.093807 -0.521323 -0.175347 O -1.164938 0.391869 0.080357 N -2.420031 -0.181273 0.035045 O -3.297078 0.590514 0.260046 O -2.484515 -1.350674 -0.222608 H 4.184194 -1.563927 -0.126309 H 3.478210 -0.591074 1.284057 H 2.270423 -0.966137 -1.507059 H 1.022218 1.318268 -1.875912 H 2.154450 2.069966 -0.731056 H 0.396107 2.227171 -0.483912 H -0.183557 -0.918940 -1.186205 H -0.126343 -1.341176 0.540122 Rotational constants (GHz): 3.1157800 0.6866700 0.6338600 Vibrational harmonic frequencies (cm-1): 54.8144 60.6531 73.4977 145.4593 164.7372 230.1654 269.2935 290.1162 296.5119 340.5231 390.8619 441.2187 578.7467 625.9397 707.4185 738.3035 810.7134 821.9588 919.2893 941.3661 955.7122 975.4777 1002.2109 1037.0388 1040.4063 1087.8668 1122.4972 1178.4670 1260.2254 1287.4151 1324.6888 1362.7813 1387.1324 1427.2857 1443.4881 1476.8292 1498.9358 1509.4871 1731.6170 1760.5045 3077.5927 3089.8595 3149.6406 3161.5809 3166.5090 3178.6960 3185.4714 3263.2721 Zero-point correction (Hartree): 0.136791 isoprene1NO32O.ctmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74970623 Electronic state : 2-A Cartesian coordinates (Angs): C -3.060980 -1.169089 0.178563 C -1.759348 -0.953086 0.251986 C -1.104856 0.375016 -0.056972 O -1.983315 1.298641 -0.559355 C -0.593928 1.019890 1.254854 C 0.041063 0.209395 -1.071573 O 1.024330 -0.728620 -0.615339 N 2.145945 -0.192000 0.005052 O 2.871426 -1.029954 0.436414 O 2.264428 0.998695 0.032829 H -3.477445 -2.137878 0.416023 H -3.743238 -0.383008 -0.116092 H -1.074854 -1.742150 0.544582 H 0.102781 0.328624 1.729344 H -1.438320 1.179461 1.920210 H -0.089134 1.960431 1.048203 H -0.343389 -0.235566 -1.987195 H 0.495334 1.171226 -1.287986 Rotational constants (GHz): 2.6994600 0.8178200 0.7415400 Vibrational harmonic frequencies (cm-1): 53.2350 66.5533 78.0679 113.6630 226.1768 261.2248 279.3393 297.1957 329.4312 385.5477 403.3297 436.8454 576.9518 673.4682 689.2637 706.9470 748.7975 814.8074 899.8642 921.3769 931.3659 985.7753 998.4391 1038.3263 1043.5911 1069.9606 1111.9270 1192.6445 1250.0133 1314.1741 1321.0010 1367.1778 1386.2818 1414.4485 1441.7247 1479.3408 1485.1056 1500.0818 1730.3801 1766.2837 3073.4522 3114.6572 3155.9657 3171.9053 3178.5286 3184.4606 3186.1305 3263.5525 Zero-point correction (Hartree): 0.136961 isoprene1NO32O.ctpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74926353 Electronic state : 2-A Cartesian coordinates (Angs): C 1.746848 2.069512 0.318354 C 0.995021 1.006946 0.543685 C 1.235277 -0.345073 -0.087587 O 2.296936 -0.360727 -0.950979 C 1.632124 -1.363787 1.010419 C 0.001059 -0.863188 -0.849355 O -1.138860 -0.962710 0.010920 N -2.036818 0.100868 -0.030900 O -2.894932 0.000333 0.787092 O -1.863157 0.956605 -0.846716 H 1.538531 3.011695 0.805095 H 2.591468 2.023245 -0.355946 H 0.155505 1.058916 1.230070 H 0.798805 -1.445400 1.707073 H 2.514068 -1.005839 1.534484 H 1.832037 -2.336730 0.565560 H -0.220084 -0.225216 -1.699297 H 0.185536 -1.881225 -1.186360 Rotational constants (GHz): 2.2138300 0.9281700 0.8081700 Vibrational harmonic frequencies (cm-1): 44.7100 65.2458 73.1508 107.3249 232.4257 233.6552 261.1055 294.4951 344.5386 384.1204 413.4929 440.3895 584.7883 665.7174 682.1378 712.6358 749.0335 813.6456 899.7045 918.6123 937.6399 981.7047 998.0885 1039.0174 1050.3630 1080.3441 1110.8199 1183.7267 1249.5932 1314.3516 1323.2791 1366.6564 1382.9906 1414.5391 1444.0389 1478.7244 1483.7379 1501.5829 1734.6580 1769.7408 3074.7234 3115.2573 3158.5771 3165.4311 3176.3222 3179.1211 3183.2451 3265.0343 Zero-point correction (Hartree): 0.136882 isoprene1NO32O.cttt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97384845 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87726157 T1 diagnostic: 0.021974 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83911671 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85942495 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84599599 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86440452 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87733399 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86936065 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75066453 Electronic state : 2-A Cartesian coordinates (Angs): C 2.800576 1.549352 -0.385831 C 1.693992 1.055660 0.141382 C 1.274711 -0.391953 0.016109 O 2.115351 -1.124419 -0.780048 C 1.368650 -1.087545 1.396747 C -0.146398 -0.525731 -0.552538 O -1.016268 0.167981 0.351714 N -2.345397 0.176733 -0.031533 O -3.047615 0.763788 0.728978 O -2.628244 -0.390350 -1.047561 H 3.057523 2.591800 -0.260668 H 3.479837 0.925237 -0.950758 H 1.012908 1.681937 0.706780 H 0.713930 -0.559438 2.087658 H 2.393872 -1.036449 1.753031 H 1.053656 -2.126280 1.316207 H -0.203255 -0.072341 -1.540592 H -0.425679 -1.576295 -0.610813 Rotational constants (GHz): 2.6116100 0.7177100 0.6842900 Vibrational harmonic frequencies (cm-1): 51.7392 59.9004 90.7100 137.4551 162.6926 227.8457 261.9040 292.3616 306.3733 351.8734 403.0790 411.9886 586.5573 639.0828 701.6992 748.8894 783.8013 820.7984 913.3599 933.8052 951.7934 994.4335 999.0274 1041.7254 1043.1002 1091.8771 1116.3134 1201.2805 1239.1236 1294.6691 1317.1184 1362.7717 1384.8716 1424.3711 1443.2137 1479.9975 1495.3778 1516.2628 1731.6441 1764.4120 3076.9475 3095.7766 3158.7869 3161.8191 3173.4858 3177.4820 3188.5727 3264.2237 Zero-point correction (Hartree): 0.136864 isoprene1NO32O.hmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74874235 Electronic state : 2-A Cartesian coordinates (Angs): C 1.742491 2.023961 0.085775 C 1.964302 0.812915 -0.396948 C 1.137042 -0.433554 -0.092547 O 0.496118 -0.633072 -1.296007 C 2.061185 -1.605809 0.238410 C 0.129438 -0.240417 1.047768 O -0.924763 0.639636 0.669048 N -1.982464 0.031816 -0.008174 O -2.724033 0.822765 -0.493687 O -2.045301 -1.161574 0.005073 H 2.397875 2.842955 -0.177810 H 0.915007 2.249777 0.744319 H 2.774326 0.631601 -1.092828 H 2.556779 -1.435304 1.194561 H 2.814151 -1.714422 -0.538915 H 1.481331 -2.526243 0.297848 H -0.280790 -1.198596 1.355679 H 0.595658 0.242895 1.904205 Rotational constants (GHz): 2.2375300 1.0088100 0.8407000 Vibrational harmonic frequencies (cm-1): 61.2713 71.8347 82.9020 121.5770 217.9542 224.0979 279.5841 321.8782 344.1990 373.7515 406.3489 477.9366 556.0343 654.6917 675.2388 689.1099 775.0694 814.4637 890.6346 918.1810 944.8711 997.7495 999.1670 1032.4039 1056.7570 1095.5880 1131.8236 1157.7487 1284.9788 1317.8729 1328.5366 1375.5020 1396.4258 1418.1480 1455.1704 1482.5020 1493.8656 1500.0567 1716.0567 1775.0324 3067.0166 3113.1340 3143.9034 3160.9859 3167.6677 3174.9240 3196.0659 3260.8166 Zero-point correction (Hartree): 0.137149 isoprene1NO32O.hpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74968474 Electronic state : 2-A Cartesian coordinates (Angs): C 2.894329 -1.257393 -0.264645 C 2.368045 -0.254190 0.418355 C 1.017643 0.373735 0.176728 O 0.337212 0.542155 1.358914 C 1.208788 1.830201 -0.323921 C 0.164116 -0.415171 -0.827206 O -1.127403 0.173818 -0.935771 N -2.062450 -0.277828 -0.000592 O -3.032833 0.406981 0.034377 O -1.812806 -1.276322 0.604588 H 3.879296 -1.632968 -0.025175 H 2.377903 -1.744659 -1.081600 H 2.913439 0.202387 1.237457 H 1.755445 1.792081 -1.264913 H 1.783118 2.395848 0.405412 H 0.239637 2.300100 -0.473047 H 0.577518 -0.345964 -1.831544 H 0.079917 -1.458173 -0.535176 Rotational constants (GHz): 2.6384900 0.8640800 0.7952700 Vibrational harmonic frequencies (cm-1): 62.3735 66.5284 83.4130 115.1866 211.6876 227.6930 272.4351 315.6039 328.4364 371.6845 441.7426 497.1830 509.1269 674.2750 683.5593 694.1332 776.4616 814.5583 902.1879 917.6135 939.0503 967.4633 981.6439 1040.3759 1044.8782 1096.3276 1122.2493 1204.6936 1248.9463 1310.7388 1324.8070 1371.7652 1381.5978 1417.3890 1459.9911 1477.2953 1491.2958 1501.8731 1732.2292 1777.4786 3077.3936 3113.4038 3163.9038 3171.5519 3174.6754 3176.0559 3181.0763 3254.8859 Zero-point correction (Hartree): 0.137079 isoprene1NO32O.hptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74415478 Cartesian coordinates (Angs): C -2.612993 1.684938 -0.151540 C -2.533891 0.384831 0.077649 C -1.285987 -0.474743 0.091084 O -1.217064 -1.147087 1.307558 C -1.295057 -1.461952 -1.075993 C -0.037179 0.416304 0.071130 O 1.094202 -0.460086 0.070493 N 2.306208 0.199461 -0.017142 O 3.240608 -0.535205 -0.016877 O 2.278428 1.396755 -0.082907 H -3.570877 2.186317 -0.143298 H -1.748739 2.304510 -0.353386 H -3.437018 -0.181945 0.279017 H -1.291926 -0.928033 -2.026181 H -2.197766 -2.069132 -1.025504 H -0.428126 -2.115890 -1.018347 H -0.038650 1.014474 -0.838519 H -0.009106 1.062182 0.946099 Rotational constants (GHz): 2.5407341 0.7769272 0.6736537 isoprene1NO32O.htmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74385269 Cartesian coordinates (Angs): C 1.983726 1.908485 0.034633 C 2.144363 0.634742 0.347861 C 1.207911 -0.516132 0.030322 O 1.910281 -1.525169 -0.621740 C 0.556769 -1.053811 1.309825 C 0.141261 -0.159713 -1.024408 O -0.829465 0.733735 -0.484084 N -2.009513 0.151902 -0.021350 O -2.721979 0.940779 0.508865 O -2.171114 -1.018508 -0.201786 H 2.723617 2.641443 0.319464 H 1.121243 2.273503 -0.503161 H 3.021160 0.324024 0.903082 H -0.036892 -0.282449 1.796187 H 1.342688 -1.357946 1.996299 H -0.066674 -1.913711 1.079055 H 0.594142 0.383367 -1.848050 H -0.338666 -1.059672 -1.392866 Rotational constants (GHz): 2.2410473 0.9572592 0.8083106 isoprene1NO32O.httt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74366993 Electronic state : 2-A Cartesian coordinates (Angs): C 1.343221 2.133189 -0.273878 C 2.004625 1.019932 -0.009024 C 1.450786 -0.388022 -0.003295 O 2.179329 -1.160009 -0.907809 C 1.512244 -0.999589 1.395540 C 0.032964 -0.490198 -0.599246 O -0.849029 0.080041 0.373615 N -2.188950 -0.001431 0.028112 O -2.909770 0.470710 0.847474 O -2.456655 -0.516592 -1.019281 H 1.842975 3.091343 -0.242086 H 0.288845 2.142692 -0.516038 H 3.058012 1.065800 0.247716 H 0.941017 -0.403883 2.103976 H 2.550935 -1.034097 1.721216 H 1.121072 -2.016255 1.373832 H -0.032804 0.055299 -1.537682 H -0.221456 -1.535951 -0.760295 Rotational constants (GHz): 2.2880200 0.8225200 0.7573200 Vibrational harmonic frequencies (cm-1): 50.7044 62.9016 86.5749 145.8611 178.1348 229.4919 258.1748 296.7864 317.0872 370.9851 401.1089 476.2795 558.5520 632.5250 733.5166 741.4234 797.3004 818.4163 915.5624 948.0492 961.0481 989.8780 1000.5449 1040.8656 1070.2600 1095.7297 1162.0685 1221.8991 1272.5591 1327.6217 1350.4344 1362.1736 1410.7734 1432.5741 1467.5284 1490.3483 1496.3181 1522.2909 1734.4897 1766.2256 3073.2851 3104.2749 3149.7854 3165.5134 3167.0582 3169.7644 3181.0214 3258.6365 Zero-point correction (Hartree): 0.137748 isoprene1NO32O.lmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74637849 Electronic state : 2-A Cartesian coordinates (Angs): C 1.453883 2.137284 -0.227706 C 0.905563 1.004085 -0.630107 C 1.231342 -0.379261 -0.111944 O 1.561605 -1.211705 -1.166691 C 2.474331 -0.419968 0.792984 C 0.059615 -0.981598 0.673957 O -1.133223 -0.996631 -0.119895 N -2.027507 0.045002 0.099229 O -2.929031 0.040352 -0.676534 O -1.814809 0.794661 1.007352 H 1.152788 3.080917 -0.660725 H 2.215006 2.174804 0.540442 H 0.153369 1.016808 -1.412723 H 2.290588 0.192509 1.674498 H 3.335658 -0.032678 0.255062 H 2.673183 -1.443954 1.101935 H 0.264127 -2.033026 0.867196 H -0.116915 -0.447050 1.602748 Rotational constants (GHz): 2.2188400 0.9410600 0.8186400 Vibrational harmonic frequencies (cm-1): 39.7127 68.1852 72.9724 92.5348 231.7664 246.7323 271.4207 295.3225 339.9019 367.5900 423.4013 446.5052 553.5151 655.9119 679.8774 709.2693 751.7670 814.1588 907.3369 922.2426 940.7473 988.7239 992.2682 1002.1962 1052.7874 1084.2680 1158.6928 1189.5416 1222.6796 1321.0514 1331.7498 1367.3729 1387.1675 1417.0229 1452.6913 1472.3563 1491.3991 1503.2630 1735.6376 1766.7004 3079.2587 3111.8782 3159.3959 3166.3144 3174.0263 3178.7718 3180.4053 3257.8340 Zero-point correction (Hartree): 0.136864 isoprene1NO32O.lmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74951700 Electronic state : 2-A Cartesian coordinates (Angs): C -2.935453 -1.276046 -0.061905 C -1.636424 -1.032655 -0.099415 C -1.014593 0.361220 -0.082966 O -0.389516 0.400214 -1.311267 C -2.011166 1.495340 0.094756 C 0.039309 0.415817 1.042823 O 1.063227 -0.548438 0.833503 N 2.098580 -0.130846 -0.006648 O 2.801977 -1.028394 -0.339034 O 2.180359 1.034461 -0.256731 H -3.300834 -2.293854 -0.050667 H -3.674933 -0.487656 -0.029785 H -0.913599 -1.837292 -0.148480 H -2.513484 1.434021 1.060562 H -2.754553 1.464007 -0.698635 H -1.485975 2.447438 0.031512 H 0.467451 1.412043 1.119042 H -0.412547 0.132405 1.991446 Rotational constants (GHz): 2.6966500 0.8676000 0.7815200 Vibrational harmonic frequencies (cm-1): 55.6304 65.2359 74.1430 111.0968 231.7543 243.7670 275.7066 329.3437 353.7298 355.6012 425.7445 448.8573 556.8031 669.3725 675.4768 688.1595 754.1754 814.6148 887.4223 915.1703 937.8968 986.0568 994.8951 1034.6653 1044.7024 1097.6455 1156.1038 1180.3784 1246.5252 1308.3113 1322.2667 1370.2146 1405.1168 1415.8289 1444.8298 1478.9309 1491.3863 1505.3655 1716.1809 1775.7773 3070.8256 3110.5150 3144.7327 3161.0467 3169.6607 3176.4447 3204.7138 3261.0308 Zero-point correction (Hartree): 0.137018 isoprene1NO32O.lmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74803326 Electronic state : 2-A Cartesian coordinates (Angs): C -2.556209 1.629607 -0.648098 C -1.631091 1.116193 0.144677 C -1.261830 -0.349168 0.243215 O -1.280124 -0.759208 1.563364 C -2.273102 -1.281951 -0.445928 C 0.114848 -0.617171 -0.369987 O 1.026619 0.236448 0.334044 N 2.339745 0.120725 -0.076918 O 3.083654 0.832654 0.518582 O 2.573802 -0.656626 -0.959454 H -2.746617 2.693849 -0.656520 H -3.157822 1.022618 -1.311917 H -1.053180 1.761194 0.796103 H -2.276871 -1.076007 -1.515320 H -3.266124 -1.109978 -0.039469 H -1.989157 -2.318998 -0.282244 H 0.396694 -1.657591 -0.216788 H 0.127550 -0.371359 -1.430989 Rotational constants (GHz): 2.5255200 0.7387200 0.6920200 Vibrational harmonic frequencies (cm-1): 50.1232 59.6343 92.6773 133.0108 169.1602 250.3949 260.8492 292.9252 318.0844 355.0441 405.2694 432.0518 556.8486 638.3583 694.9349 736.5085 804.8223 821.5156 918.0869 950.3280 956.4540 990.7869 999.0707 1007.6643 1047.4405 1098.0196 1159.3645 1208.1283 1220.7997 1296.5074 1333.7337 1362.1974 1387.5410 1425.9963 1452.4696 1489.5752 1501.5303 1504.1547 1734.0186 1761.7532 3079.7325 3091.6672 3154.2241 3161.8338 3172.3350 3176.1461 3191.5464 3254.9676 Zero-point correction (Hartree): 0.137055 isoprene1NO32O.lppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74818887 Electronic state : 2-A Cartesian coordinates (Angs): C -3.167497 -0.964320 -0.250464 C -2.377362 0.058244 -0.528751 C -1.053964 0.351431 0.169972 O -1.271932 1.618714 0.682489 C -0.698954 -0.634403 1.272798 C 0.010993 0.416781 -0.934661 O 1.283092 0.810413 -0.404467 N 2.164878 -0.218006 -0.105164 O 3.166944 0.172164 0.401947 O 1.845782 -1.339113 -0.383238 H -4.081273 -1.118084 -0.807938 H -2.935042 -1.681617 0.524563 H -2.642776 0.771947 -1.300016 H -0.544379 -1.636389 0.875655 H -1.493849 -0.647106 2.015356 H 0.215857 -0.311219 1.768485 H 0.096656 -0.531045 -1.458000 H -0.239727 1.215723 -1.629184 Rotational constants (GHz): 2.8674500 0.7908900 0.7361800 Vibrational harmonic frequencies (cm-1): 52.9559 65.5756 83.7137 108.7003 229.5054 259.5814 303.7901 328.5981 330.7504 396.2732 416.0970 452.0390 554.0692 642.8642 681.8086 693.6134 783.4602 815.4090 895.9428 907.4173 949.9358 980.2399 999.8776 1034.4885 1043.3552 1079.2077 1134.9645 1191.2395 1246.1726 1317.6196 1342.1931 1367.8480 1399.3754 1418.8859 1444.6761 1473.1911 1492.1668 1509.9541 1719.7553 1764.3137 3075.9185 3115.5744 3149.8257 3164.7337 3174.9068 3182.5223 3189.7804 3262.5316 Zero-point correction (Hartree): 0.137208 isoprene1NO32O.lptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74882254 Electronic state : 2-A Cartesian coordinates (Angs): C 3.384267 -0.780388 -0.484657 C 2.326258 -0.743130 0.306782 C 1.190369 0.269590 0.195432 O 1.216503 0.870668 1.441721 C 1.373927 1.290170 -0.918858 C -0.097578 -0.543408 0.032798 O -1.166125 0.412821 0.038737 N -2.424099 -0.146265 -0.078582 O -3.299301 0.659131 -0.067660 O -2.489348 -1.339417 -0.176833 H 4.138491 -1.544265 -0.354043 H 3.534749 -0.069926 -1.285792 H 2.208099 -1.458622 1.111982 H 1.371679 0.806011 -1.895456 H 2.313576 1.819658 -0.778223 H 0.560384 2.011076 -0.885578 H -0.097157 -1.092666 -0.907913 H -0.218419 -1.230041 0.868387 Rotational constants (GHz): 3.1130900 0.6814800 0.6401200 Vibrational harmonic frequencies (cm-1): 57.1822 59.2588 80.9662 137.7643 167.1789 257.8566 272.2704 301.2132 312.4372 368.5974 418.8518 424.3307 554.3613 622.8197 689.3917 733.9242 815.4331 821.6142 908.6136 928.8194 961.7598 988.6126 1003.7137 1037.3165 1049.7598 1086.8858 1144.7268 1195.1307 1233.2195 1302.5465 1332.4299 1361.1846 1400.0928 1426.4783 1444.8896 1494.6097 1499.5898 1509.3534 1720.5368 1761.8569 3076.7875 3092.4305 3154.4424 3157.1895 3168.7186 3175.2244 3192.7590 3262.4453 Zero-point correction (Hartree): 0.137072 isoprene1NO32O.ltmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74813659 Electronic state : 2-A Cartesian coordinates (Angs): C 2.269079 1.751341 0.292133 C 1.953533 0.719055 -0.470094 C 1.158132 -0.497840 -0.007919 O 2.047210 -1.527738 -0.250502 C 0.748156 -0.447014 1.456054 C -0.036870 -0.699688 -0.957804 O -0.979230 0.372390 -0.859329 N -2.059795 0.163644 -0.012837 O -2.754858 1.123687 0.084362 O -2.178525 -0.910898 0.501891 H 2.812209 2.590374 -0.120545 H 1.989819 1.809699 1.335007 H 2.252660 0.683635 -1.511062 H 0.080972 0.392781 1.651402 H 1.635302 -0.347496 2.077735 H 0.233114 -1.367877 1.722047 H 0.307635 -0.669818 -1.989192 H -0.522105 -1.651468 -0.761131 Rotational constants (GHz): 2.3086500 0.8938500 0.7987000 Vibrational harmonic frequencies (cm-1): 51.4078 58.0605 87.1603 101.1120 240.6735 256.3923 295.3227 316.8402 351.1964 378.0285 442.4259 460.1366 509.4371 653.9329 687.5642 699.1915 742.6056 814.8897 888.7523 922.5938 958.6119 994.3072 998.0653 1031.5715 1042.9972 1085.5533 1138.1034 1178.7472 1242.7244 1315.1833 1340.0321 1362.3087 1400.7493 1416.9087 1444.9418 1483.7991 1492.1199 1504.4874 1718.2122 1765.1135 3074.4049 3116.7456 3151.0787 3164.4391 3176.3478 3179.2434 3191.8685 3263.7564 Zero-point correction (Hartree): 0.137123 isoprene1NO32O.ltpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74924824 Electronic state : 2-A Cartesian coordinates (Angs): C 0.845679 2.163768 0.172912 C 0.941243 1.087834 -0.589241 C 1.331058 -0.296233 -0.082984 O 2.347895 -0.663717 -0.943436 C 1.804116 -0.314186 1.363393 C 0.151961 -1.262925 -0.305383 O -0.954292 -0.934252 0.539931 N -1.915362 -0.093830 -0.013321 O -2.700735 0.291096 0.791946 O -1.867117 0.124107 -1.188505 H 0.516170 3.103874 -0.247787 H 1.073782 2.148505 1.229803 H 0.702101 1.126224 -1.644787 H 0.989760 -0.061163 2.040638 H 2.624211 0.387952 1.495120 H 2.159472 -1.314226 1.609220 H -0.144760 -1.275900 -1.349530 H 0.436451 -2.265887 0.008896 Rotational constants (GHz): 2.1670000 0.9806300 0.9028500 Vibrational harmonic frequencies (cm-1): 47.8494 68.1621 95.1549 124.5107 243.0436 262.7667 277.1513 308.9521 346.4302 379.3630 444.9646 461.5053 503.0669 653.7973 686.9256 708.7548 738.6732 813.2861 898.9438 921.0220 956.2014 986.1695 996.3875 1037.5106 1046.6699 1082.6876 1128.6810 1177.5111 1241.2603 1314.2087 1335.8006 1361.1566 1395.0232 1414.8732 1443.4219 1485.6623 1498.2054 1500.1190 1716.7327 1768.7473 3075.2272 3111.0189 3149.9594 3166.1963 3176.5949 3183.6521 3199.8052 3262.9340 Zero-point correction (Hartree): 0.137138 isoprene1NO32O.mmtm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74789487 Electronic state : 2-A Cartesian coordinates (Angs): C -2.656691 1.500427 -0.718650 C -1.613255 1.094023 -0.015411 C -1.264206 -0.367597 0.248706 O -1.298245 -0.433909 1.628817 C -2.248741 -1.357108 -0.363870 C 0.142967 -0.686767 -0.272018 O 1.025766 0.311741 0.245889 N 2.351472 0.121051 -0.086262 O 3.071112 0.961137 0.351533 O 2.620574 -0.834798 -0.758815 H -2.826745 2.555985 -0.881264 H -3.365301 0.814831 -1.162807 H -0.927406 1.803524 0.427857 H -2.267986 -1.274365 -1.450045 H -3.244175 -1.170292 0.032183 H -1.957735 -2.372008 -0.095636 H 0.453081 -1.668942 0.082747 H 0.161875 -0.667316 -1.361143 Rotational constants (GHz): 2.6043800 0.7354400 0.6820800 Vibrational harmonic frequencies (cm-1): 49.0276 62.8285 90.1069 138.8224 172.0375 263.9843 267.2042 301.7986 317.5001 360.4634 387.4047 438.3149 550.0475 637.0584 683.2882 739.3225 792.7069 821.1375 912.0466 941.3476 966.4041 986.2990 999.2419 1031.9798 1050.1032 1102.0549 1158.3088 1180.6832 1258.1178 1292.0820 1330.6563 1363.8892 1399.7919 1427.6472 1447.5716 1492.7643 1503.3182 1507.5782 1717.0351 1760.4171 3073.0859 3089.2630 3144.2080 3151.3820 3164.7956 3175.3556 3211.6303 3259.8591 Zero-point correction (Hartree): 0.137082 isoprene1NO32O.pmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74808388 Electronic state : 2-A Cartesian coordinates (Angs): C 1.224881 2.164611 -0.126326 C 1.826222 1.017788 0.145285 C 1.196765 -0.357873 -0.079179 O 0.574654 -0.230107 -1.301149 C 2.264003 -1.446480 -0.084913 C 0.154918 -0.658700 1.016882 O -0.932803 0.253564 0.945384 N -1.908167 -0.078390 0.004859 O -2.623121 0.836724 -0.250163 O -1.942512 -1.204008 -0.394237 H 1.724822 3.103766 0.067598 H 0.227565 2.202383 -0.542353 H 2.835819 0.992500 0.540306 H 2.739825 -1.524917 0.893828 H 3.023011 -1.208428 -0.827683 H 1.816559 -2.406952 -0.336060 H -0.204158 -1.682159 0.938003 H 0.583251 -0.492929 2.003173 Rotational constants (GHz): 2.1964700 1.0682200 0.8813400 Vibrational harmonic frequencies (cm-1): 57.5794 58.3287 84.6936 103.7821 219.0833 227.2623 261.8180 285.5541 351.6374 372.5903 414.3629 465.1849 532.2676 658.2157 679.7271 698.7690 770.3706 816.2121 884.9418 918.4841 941.6899 996.9803 1009.1855 1016.2984 1043.9482 1098.8675 1165.3610 1193.5886 1217.5218 1307.4381 1333.2950 1368.8847 1402.5745 1415.6810 1444.1633 1479.9194 1490.0438 1498.0184 1710.4594 1771.3133 3065.5057 3110.7122 3141.5825 3157.3677 3167.8736 3171.3636 3183.8839 3265.8095 Zero-point correction (Hartree): 0.136759 isoprene1NO32O.pmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74629466 Electronic state : 2-A Cartesian coordinates (Angs): C -1.372396 2.121144 -0.352912 C -1.771389 0.901835 -0.676602 C -1.415457 -0.351767 0.119065 O -1.564268 0.023786 1.438310 C -2.384995 -1.483140 -0.226933 C 0.013956 -0.826935 -0.162594 O 0.893779 0.247289 0.172377 N 2.229072 -0.035978 -0.016055 O 2.946926 0.868548 0.272361 O 2.511141 -1.123487 -0.437057 H -1.665572 2.971236 -0.953619 H -0.745806 2.304831 0.508559 H -2.414460 0.731169 -1.532470 H -2.295435 -1.756607 -1.278423 H -3.401996 -1.150931 -0.029632 H -2.177707 -2.360004 0.384579 H 0.244560 -1.692709 0.458001 H 0.133972 -1.091048 -1.212693 Rotational constants (GHz): 2.3539000 0.8468800 0.7158500 Vibrational harmonic frequencies (cm-1): 47.7760 68.7196 73.1097 129.8424 168.6500 232.0048 243.8016 252.9611 297.0672 336.5406 386.7833 472.2890 496.9487 640.7649 679.2716 740.3927 807.1077 821.3528 910.0525 943.7091 969.8210 994.6433 1015.2523 1017.3729 1050.8575 1094.3246 1131.7792 1194.8862 1247.7446 1294.5370 1334.5568 1361.9210 1399.6733 1427.2081 1444.0003 1488.8587 1498.9405 1507.2168 1710.7879 1756.7266 3069.1227 3085.8153 3141.2759 3149.1292 3161.8367 3172.5635 3184.9995 3267.5646 Zero-point correction (Hartree): 0.136514 isoprene1NO32O.ptpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74521791 Electronic state : 2-A Cartesian coordinates (Angs): C 2.306302 1.638036 -0.135813 C 1.548360 0.825580 0.582347 C 1.057864 -0.529989 0.072422 O 2.220942 -1.065354 -0.453984 C 0.526179 -1.377879 1.223439 C 0.045920 -0.420049 -1.095633 O -1.318434 -0.672691 -0.739340 N -1.931627 0.333344 -0.021648 O -3.059273 0.086809 0.266345 O -1.279633 1.309116 0.229036 H 2.636026 2.585957 0.265654 H 2.617157 1.385607 -1.141286 H 1.260301 1.071190 1.597072 H -0.312665 -0.887405 1.717639 H 1.326423 -1.516934 1.947709 H 0.197558 -2.351384 0.863833 H 0.132788 0.535960 -1.606828 H 0.247229 -1.233628 -1.789292 Rotational constants (GHz): 2.3924400 0.9547300 0.8353600 Vibrational harmonic frequencies (cm-1): 34.5806 56.7223 73.1014 123.1633 232.8644 261.7538 266.7498 289.2493 325.6200 371.5432 393.7945 454.6007 515.9291 661.1612 681.7359 711.6925 755.0689 823.7014 892.6603 931.2906 961.4805 992.6757 994.8254 1017.2365 1037.5971 1095.6109 1170.7052 1186.3531 1218.0415 1317.6190 1330.4277 1371.2985 1404.9606 1416.7204 1436.8063 1479.9642 1490.2090 1497.7598 1707.6072 1758.8342 3070.8657 3108.4198 3147.6935 3160.9006 3170.2330 3171.0764 3194.5706 3260.0502 Zero-point correction (Hartree): 0.136753 isoprene1NO32O.tmmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74772502 Electronic state : 2-A Cartesian coordinates (Angs): C 0.518143 2.118892 -0.067549 C 1.395588 1.224190 -0.489011 C 1.446540 -0.233605 -0.091731 O 1.784913 -1.014441 -1.174872 C 2.622780 -0.455646 0.892336 C 0.171814 -0.744471 0.572484 O -0.882561 -0.680297 -0.397289 N -2.094863 -0.172699 0.031382 O -2.915684 -0.159598 -0.827866 O -2.192088 0.188337 1.171930 H 0.581436 3.147249 -0.394727 H -0.289633 1.877056 0.612571 H 2.184804 1.505062 -1.177759 H 2.415555 0.100887 1.804846 H 3.542492 -0.085880 0.446423 H 2.731035 -1.515222 1.116943 H 0.297154 -1.790616 0.849209 H -0.084621 -0.157814 1.448422 Rotational constants (GHz): 2.3885900 0.8628800 0.8000000 Vibrational harmonic frequencies (cm-1): 27.3482 61.2295 99.6887 113.9784 193.2884 219.3534 276.3074 304.3909 339.3484 342.9761 408.7051 447.7101 547.3850 643.7894 694.1641 719.1635 787.9877 814.5665 914.8986 930.0177 951.1029 992.9155 1011.8729 1034.0460 1046.9591 1056.8516 1092.9952 1206.1880 1263.6902 1310.4777 1320.8894 1365.2862 1385.6160 1418.0403 1459.4114 1477.0420 1499.8194 1505.8763 1733.4362 1760.1831 3075.4716 3103.9463 3160.2523 3168.3042 3171.8577 3183.3966 3187.0875 3252.7874 Zero-point correction (Hartree): 0.136877 isoprene1NO32O.tmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74587498 Electronic state : 2-A Cartesian coordinates (Angs): C 0.598349 2.200047 -0.224427 C 1.025035 1.075853 -0.775925 C 1.204815 -0.252634 -0.077987 O 1.188058 -1.295955 -0.977187 C 2.644187 -0.348337 0.497376 C 0.233802 -0.518750 1.095314 O -1.036829 0.134361 1.034951 N -1.841438 -0.228609 -0.029115 O -2.861026 0.382433 -0.072210 O -1.436101 -1.089318 -0.756314 H 0.543573 3.111828 -0.802694 H 0.284047 2.258603 0.809523 H 1.322428 1.048052 -1.818265 H 2.795653 0.484741 1.180733 H 3.366642 -0.284288 -0.312520 H 2.773022 -1.295093 1.020568 H 0.102394 -1.596180 1.182027 H 0.632361 -0.116654 2.024404 Rotational constants (GHz): 2.2296700 1.0575100 0.9250900 Vibrational harmonic frequencies (cm-1): 39.6590 72.4738 93.8637 127.0543 231.5488 243.1962 264.4051 315.7651 324.2508 346.7846 429.1746 455.7545 547.3771 654.3535 691.2386 719.5838 766.8519 819.0980 898.7470 929.4722 950.7203 986.9551 990.8182 1041.0883 1045.0012 1064.8481 1102.4829 1214.1222 1252.9417 1312.9887 1334.7005 1372.6220 1386.6117 1413.2882 1459.8864 1475.8516 1482.7985 1501.2041 1730.9702 1764.9027 3071.8807 3102.2732 3157.8941 3162.3050 3170.6080 3171.5962 3186.6861 3256.0989 Zero-point correction (Hartree): 0.136997 isoprene1NO32O.tpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74904821 Electronic state : 2-A Cartesian coordinates (Angs): C 3.408939 -0.448779 -0.280322 C 2.193925 -0.800066 0.106657 C 0.988807 0.105006 0.205302 O 0.313549 -0.085247 1.391684 C 1.333389 1.605615 0.216038 C 0.045867 -0.204264 -0.977201 O -1.185475 0.494875 -0.839834 N -2.147453 -0.156047 -0.064467 O -3.061172 0.551053 0.211853 O -1.971417 -1.309106 0.194551 H 4.207047 -1.176463 -0.330503 H 3.659133 0.568361 -0.551791 H 1.988835 -1.830614 0.379190 H 1.844437 1.854896 -0.712774 H 1.982187 1.832524 1.058208 H 0.418367 2.187545 0.287797 H 0.475589 0.170862 -1.903880 H -0.132862 -1.272457 -1.063850 Rotational constants (GHz): 3.1398600 0.7934900 0.7548500 Vibrational harmonic frequencies (cm-1): 53.4042 57.1833 76.1018 105.1355 233.9963 250.7652 277.7718 309.8599 328.2655 380.9494 437.6092 454.9269 549.4393 651.8544 683.3114 696.4979 780.3242 814.8275 911.4927 923.5604 940.6770 950.5078 991.8793 1036.9798 1043.6495 1092.4031 1145.1083 1181.4508 1236.5074 1304.3350 1330.9833 1367.7015 1383.4316 1418.9315 1453.1391 1483.1769 1494.7792 1501.2941 1735.0173 1774.7315 3081.0777 3114.9588 3162.0806 3166.1296 3174.8758 3177.3064 3179.2547 3255.4406 Zero-point correction (Hartree): 0.137043 isoprene1NO32O.tppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74833171 Electronic state : 2-A Cartesian coordinates (Angs): C 2.861792 1.344638 -0.104172 C 2.477414 0.113336 0.188467 C 1.094996 -0.469315 -0.010019 O 1.219111 -1.643628 -0.723313 C 0.527462 -0.913399 1.356737 C 0.156224 0.504825 -0.726481 O -1.138366 -0.075416 -0.918201 N -2.104907 0.268664 0.013512 O -3.137798 -0.290736 -0.170592 O -1.818521 1.062385 0.865534 H 3.879118 1.660570 0.080219 H 2.196834 2.084543 -0.529294 H 3.182707 -0.600420 0.599794 H 0.363456 -0.030462 1.970983 H 1.239248 -1.576437 1.841922 H -0.412128 -1.446639 1.220313 H 0.064941 1.447004 -0.195125 H 0.517436 0.679855 -1.738015 Rotational constants (GHz): 2.6382200 0.8243600 0.7707500 Vibrational harmonic frequencies (cm-1): 55.1931 70.5953 84.0883 108.8467 211.5830 267.0497 282.3847 300.6213 318.1230 327.9833 437.7544 498.7977 510.6085 668.6998 681.5732 696.0191 769.4499 815.8862 909.6309 923.7758 930.5007 974.4981 983.3834 1037.5368 1045.1649 1092.0002 1127.1223 1178.3775 1263.6216 1327.1193 1329.7729 1373.8773 1387.9006 1419.8636 1457.3234 1475.7403 1487.1530 1507.3693 1730.2186 1761.9136 3077.5127 3116.2045 3161.0581 3172.9983 3174.2586 3182.2106 3185.0182 3257.3238 Zero-point correction (Hartree): 0.137045 isoprene1NO32O.ttpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74946950 Electronic state : 2-A Cartesian coordinates (Angs): C 0.492155 2.162007 0.036198 C 0.844144 1.107582 -0.680496 C 1.349828 -0.205338 -0.127397 O 2.402988 -0.684373 -0.876064 C 1.927502 -0.079415 1.294860 C 0.239784 -1.275220 -0.140282 O -0.870528 -0.872368 0.664515 N -1.883338 -0.186193 -0.000292 O -2.666700 0.304322 0.747412 O -1.870891 -0.181535 -1.195843 H 0.105627 3.051841 -0.440979 H 0.569819 2.180539 1.115436 H 0.740015 1.123267 -1.760066 H 1.111978 0.152893 1.977996 H 2.673841 0.709380 1.326627 H 2.378516 -1.024474 1.590051 H -0.082188 -1.490834 -1.154660 H 0.606326 -2.185333 0.330182 Rotational constants (GHz): 2.2131300 0.9929700 0.9108700 Vibrational harmonic frequencies (cm-1): 50.9448 71.5621 100.7648 103.8817 238.4846 256.0258 264.8961 296.3748 349.6634 386.8047 436.2016 448.3293 513.4127 653.3656 684.0954 726.4712 742.1031 811.4307 909.8126 918.5752 933.3367 973.6086 990.7417 1039.8621 1043.1620 1084.7937 1164.2232 1171.2175 1222.9610 1314.8033 1329.9251 1360.4597 1382.5138 1413.1815 1451.4373 1482.0803 1494.0501 1501.2176 1731.1758 1771.3121 3080.0301 3114.6551 3160.2660 3171.6956 3178.7010 3180.3407 3182.3371 3257.4376 Zero-point correction (Hartree): 0.137020 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------------- TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ttpt 1.102e+42 0.00 0.00 1.102e+42 28.5 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cpmt 3.037e+42 0.86 0.86 7.050e+41 18.2 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.tpmt 2.549e+42 1.03 1.03 4.462e+41 11.5 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cmpt 2.282e+42 1.16 1.16 3.231e+41 8.34 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.tmpt 2.721e+42 1.29 1.29 3.093e+41 7.98 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ptpt 3.584e+42 1.54 1.54 2.642e+41 6.82 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ctmt 2.790e+42 1.52 1.52 2.126e+41 5.49 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cmmt 1.491e+42 1.24 1.24 1.844e+41 4.76 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ttmt 2.631e+42 1.73 1.73 1.408e+41 3.63 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cppt 3.021e+42 2.06 2.06 9.251e+40 2.39 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.tppt 3.547e+42 2.57 2.57 4.614e+40 1.19 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.mmmt 9.413e+41 2.18 2.18 2.370e+40 0.612 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ctpt 3.677e+42 3.00 3.00 2.322e+40 0.599 Total 3.873e+42 100 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73209654 Electronic state : 2-A Cartesian coordinates (Angs): C 0.216896 2.124038 0.074736 C 0.797335 1.096498 0.676639 C 1.604169 0.088248 -0.092410 O 1.810411 0.255330 -1.313719 C 2.596044 -0.727641 0.722656 C 0.165912 -1.332863 -0.272775 O -0.945748 -0.779931 -0.834055 N -1.894800 -0.254399 0.079099 O -2.732810 0.376577 -0.468807 O -1.754267 -0.524821 1.231521 H -0.359447 2.852777 0.627773 H 0.318232 2.250327 -0.995972 H 0.706724 0.942518 1.745923 H 2.187001 -1.042969 1.681533 H 3.463767 -0.094935 0.915543 H 2.928950 -1.591992 0.151629 H 0.657700 -1.963200 -0.999280 H 0.057849 -1.678663 0.746560 Rotational constants (GHz): 2.2171600 0.9694100 0.8843600 Vibrational harmonic frequencies (cm-1): i476.0002 51.5783 81.1027 117.7322 120.3047 195.1235 210.9599 220.5938 274.1656 293.0410 406.5958 422.1764 461.7335 585.3701 625.3003 646.7445 686.0706 724.0200 784.3277 791.2963 878.9769 964.2961 983.4953 1015.3183 1033.0790 1070.2365 1075.1616 1166.8084 1192.8315 1236.3451 1324.2633 1378.2295 1391.9767 1432.3825 1465.5640 1471.1969 1482.8695 1525.8531 1712.3302 1799.7726 3065.4911 3136.0428 3151.8627 3160.4868 3166.4243 3187.1992 3261.4089 3281.1061 Zero-point correction (Hartree): 0.133750 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73206311 Electronic state : 2-A Cartesian coordinates (Angs): C 1.495388 2.137753 -0.142465 C 1.885848 0.945539 0.279579 C 1.339128 -0.323202 -0.312388 O 0.534401 -0.268377 -1.268635 C 2.207259 -1.556752 -0.130814 C -0.027804 -0.696824 1.126170 O -0.984780 0.256005 0.999700 N -1.954881 -0.004216 -0.021968 O -2.520281 0.982362 -0.345911 O -2.093150 -1.134844 -0.355421 H 1.898171 3.047978 0.279072 H 0.756939 2.217866 -0.930249 H 2.623549 0.837780 1.067575 H 2.544715 -1.675598 0.899001 H 3.091044 -1.442879 -0.760948 H 1.665097 -2.442146 -0.454219 H -0.315378 -1.704283 0.857961 H 0.531597 -0.529464 2.037218 Rotational constants (GHz): 2.0963100 1.0186000 0.8517400 Vibrational harmonic frequencies (cm-1): i454.2638 49.3770 62.8895 100.5273 113.1718 200.7584 206.3107 217.7242 280.8424 306.4818 399.1003 422.1843 466.5153 584.8412 611.4159 632.5916 684.6871 715.9069 785.2526 797.9644 865.9819 965.7459 982.6041 1015.2222 1031.5365 1069.6466 1073.7769 1173.9028 1191.2683 1234.6707 1322.2623 1382.1301 1391.0290 1432.6094 1464.8373 1471.8656 1484.1828 1534.7587 1715.8272 1816.8876 3062.3037 3129.5969 3144.5643 3163.8108 3166.7233 3178.7452 3263.3068 3270.2638 Zero-point correction (Hartree): 0.133589 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73249965 Electronic state : 2-A Cartesian coordinates (Angs): C -2.827126 -1.393567 -0.099550 C -2.404942 -0.198632 0.286111 C -1.192549 0.445637 -0.322808 O -0.543668 -0.143037 -1.212697 C -1.146247 1.964109 -0.257992 C 0.071766 0.008750 1.211276 O 1.272087 0.532840 0.849271 N 2.053236 -0.299609 -0.019753 O 2.891882 0.321928 -0.575320 O 1.796583 -1.457458 -0.026882 H -3.707835 -1.850473 0.329588 H -2.289714 -1.931888 -0.870410 H -2.930791 0.366098 1.048433 H -1.498034 2.351563 0.697127 H -1.804679 2.342015 -1.041774 H -0.136555 2.313821 -0.458136 H -0.342916 0.583077 2.029768 H -0.002605 -1.068909 1.226479 Rotational constants (GHz): 2.4068000 0.8771600 0.7833600 Vibrational harmonic frequencies (cm-1): i462.3651 48.0033 60.8805 81.3131 118.1369 193.4010 211.1243 212.9896 280.9727 286.0092 404.7206 421.4202 466.8450 597.5792 607.0654 630.9931 679.4803 721.3704 783.9160 795.6729 862.7911 970.9198 997.4509 1015.5778 1033.3299 1058.1044 1073.7621 1168.7498 1189.5178 1229.1911 1323.4010 1380.9898 1392.1564 1433.4673 1462.0785 1473.4860 1485.8487 1542.5559 1711.9599 1819.4576 3066.8546 3135.8378 3146.4395 3163.3800 3170.7512 3177.6955 3259.8407 3278.0715 Zero-point correction (Hartree): 0.133559 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.cppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73072007 Electronic state : 2-A Cartesian coordinates (Angs): C -3.361044 -0.760190 -0.032053 C -2.258387 -0.420229 0.617774 C -1.271273 0.560164 0.044595 O -1.487630 1.085818 -1.067555 C -0.409925 1.298667 1.056311 C 0.026128 -0.865383 -0.588337 O 1.198329 -0.269043 -0.962065 N 2.209472 -0.216924 0.028139 O 3.140789 0.423206 -0.324922 O 2.015686 -0.808477 1.045826 H -4.074814 -1.455546 0.386925 H -3.570172 -0.328256 -1.002778 H -2.030241 -0.829393 1.596085 H -0.043840 0.650380 1.850030 H -1.032311 2.074329 1.505355 H 0.418699 1.789898 0.549032 H 0.091307 -1.527137 0.264513 H -0.515331 -1.186012 -1.466136 Rotational constants (GHz): 2.8568100 0.7374400 0.7259400 Vibrational harmonic frequencies (cm-1): i487.9329 42.0457 65.0415 89.4529 104.3748 210.7343 219.3381 253.5942 256.0647 279.9111 410.5447 416.1413 465.5194 594.7969 619.6065 641.9120 679.8441 743.7285 784.6654 796.4249 881.1041 964.6517 994.4245 1013.2940 1035.8027 1067.6256 1075.4208 1157.5737 1189.6372 1235.1600 1320.4079 1375.6530 1390.3010 1430.6370 1459.0398 1471.6743 1492.5327 1528.7112 1714.5221 1796.7178 3066.8072 3137.0903 3154.2012 3164.0527 3166.3540 3179.8514 3261.4438 3284.9394 Zero-point correction (Hartree): 0.133691 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ctmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73155626 Electronic state : 2-A Cartesian coordinates (Angs): C -3.028584 -1.244790 0.060142 C -1.848129 -0.820882 0.484907 C -1.342855 0.557839 0.160099 O -1.966569 1.282867 -0.642914 C -0.481418 1.195785 1.238255 C 0.096888 -0.010908 -1.146916 O 1.000912 -0.838008 -0.532638 N 2.170015 -0.214301 -0.020068 O 2.819983 -0.965880 0.625463 O 2.348765 0.929419 -0.296785 H -3.401201 -2.227649 0.312781 H -3.648746 -0.599512 -0.549150 H -1.211319 -1.443060 1.103585 H 0.240336 0.495597 1.659506 H -1.148416 1.501735 2.046195 H 0.023269 2.077059 0.850677 H -0.517114 -0.584618 -1.825584 H 0.472947 0.951112 -1.461461 Rotational constants (GHz): 2.5163000 0.7973700 0.7292500 Vibrational harmonic frequencies (cm-1): i429.3389 46.1272 65.3008 85.5271 108.0109 199.0423 207.8335 258.7046 277.1041 331.5142 399.9574 410.1129 441.8560 583.3180 616.8256 633.7745 682.2123 745.0027 778.9126 794.9657 876.3493 959.6316 982.6991 1014.0144 1040.1167 1072.3888 1075.7869 1151.6924 1185.5084 1225.8034 1323.7726 1375.8109 1388.9802 1434.1474 1456.7487 1475.6405 1478.8056 1541.2738 1714.0962 1800.5634 3063.0404 3127.6113 3165.3840 3166.6691 3169.6661 3184.4392 3261.7007 3294.4446 Zero-point correction (Hartree): 0.133667 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ctpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72944315 Electronic state : 2-A Cartesian coordinates (Angs): C 2.871432 1.338550 -0.094794 C 1.718433 0.897018 0.382880 C 1.292038 -0.536958 0.220195 O 2.008147 -1.321381 -0.451295 C 0.463889 -1.099176 1.364312 C -0.126973 -0.304818 -1.207261 O -1.380068 -0.645132 -0.763981 N -2.051308 0.348099 -0.019697 O -3.103200 -0.023851 0.378506 O -1.497735 1.397795 0.110818 H 3.184012 2.364069 0.043966 H 3.529748 0.667892 -0.632057 H 1.044826 1.547018 0.928890 H -0.286403 -0.395713 1.723147 H 1.152950 -1.293027 2.187826 H -0.002266 -2.036958 1.073954 H 0.016207 0.737704 -1.456223 H 0.190016 -1.054815 -1.916001 Rotational constants (GHz): 2.4398700 0.8433400 0.7657700 Vibrational harmonic frequencies (cm-1): i470.8070 26.3647 69.1981 89.2050 112.0593 212.3499 231.9373 259.8156 277.0014 308.2847 394.5651 415.9092 447.7678 594.7307 619.8784 651.8257 686.6871 751.6296 790.6040 801.7808 885.6598 961.4330 985.9012 1009.5154 1037.5315 1071.9806 1085.2748 1162.0774 1187.1437 1236.4431 1323.8048 1378.4243 1388.8710 1434.7164 1464.2547 1468.2391 1478.1412 1514.0486 1716.9778 1793.0877 3070.0844 3137.4743 3158.4034 3169.1756 3174.0412 3192.4622 3262.8139 3287.5378 Zero-point correction (Hartree): 0.133904 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73111033 Electronic state : 2-A Cartesian coordinates (Angs): C 0.331950 2.108034 -0.257884 C 0.877791 1.045501 -0.831986 C 1.586784 -0.056702 -0.106621 O 2.417605 -0.741094 -0.763635 C 1.811883 0.102936 1.388646 C 0.122828 -1.447926 -0.144212 O -1.041991 -0.979145 -0.696732 N -1.829689 -0.168537 0.148686 O -2.749008 0.312930 -0.421080 O -1.495053 -0.086892 1.291427 H -0.132851 2.883915 -0.850660 H 0.334137 2.245086 0.815828 H 0.869849 0.922650 -1.909022 H 0.906720 0.367339 1.929316 H 2.550423 0.892431 1.533947 H 2.221680 -0.824620 1.782222 H 0.541356 -2.177991 -0.820344 H 0.076674 -1.686503 0.910411 Rotational constants (GHz): 2.1352700 1.0042500 0.9194200 Vibrational harmonic frequencies (cm-1): i473.2600 58.6580 82.1011 117.1598 133.2653 217.2095 231.2733 249.1061 299.7871 316.1798 397.1013 424.3172 480.2042 526.4922 620.4870 651.6624 690.2789 756.7882 772.4224 796.0342 885.1128 954.3869 994.4579 998.0557 1050.4144 1066.0681 1090.7308 1161.6411 1235.5202 1261.4838 1307.0491 1379.0178 1393.6146 1441.6591 1457.3140 1466.8825 1489.5570 1513.6166 1720.0698 1796.5351 3073.9337 3147.9106 3153.3231 3170.8857 3175.9041 3190.6630 3256.8462 3282.7384 Zero-point correction (Hartree): 0.134266 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73147713 Electronic state : 2-A Cartesian coordinates (Angs): C 1.090527 2.222891 0.328810 C 0.906457 0.969561 0.713960 C 1.597656 -0.179565 0.032340 O 2.319698 0.021122 -0.966944 C 1.856846 -1.384978 0.921746 C -0.005179 -0.869025 -0.986226 O -1.044907 -1.088681 -0.121249 N -2.002219 -0.038103 -0.019555 O -2.703317 -0.177237 0.925830 O -1.991593 0.795005 -0.866359 H 0.607853 3.047974 0.833562 H 1.741342 2.440210 -0.508822 H 0.271049 0.725581 1.559833 H 0.964873 -1.689515 1.467827 H 2.619713 -1.102125 1.649269 H 2.237439 -2.210734 0.325103 H -0.147728 -0.083965 -1.713137 H 0.404096 -1.815683 -1.310750 Rotational constants (GHz): 2.0710600 0.9436400 0.8241500 Vibrational harmonic frequencies (cm-1): i428.7264 34.9782 66.9241 85.0959 103.9014 206.8836 208.7089 237.1734 270.3628 332.6241 390.0749 415.9529 443.9851 583.7703 615.7511 635.3469 678.1962 743.7935 778.1291 796.4920 871.5910 961.9699 991.3597 1017.1936 1045.3721 1071.1152 1077.9223 1151.5346 1186.0427 1227.1023 1320.9456 1379.5164 1392.3325 1432.9460 1461.2354 1473.4777 1485.4686 1542.1685 1713.3416 1804.6696 3063.8482 3134.5025 3161.6009 3162.2087 3165.3365 3173.5173 3262.3205 3293.0109 Zero-point correction (Hartree): 0.133619 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73191572 Electronic state : 2-A Cartesian coordinates (Angs): C -2.927229 -1.296331 0.100811 C -1.721609 -0.985961 -0.352971 C -1.158511 0.403281 -0.404678 O -0.285671 0.642768 -1.270777 C -2.014601 1.539007 0.126137 C 0.105778 0.213648 1.169340 O 1.051743 -0.687789 0.797481 N 2.121690 -0.145905 0.013183 O 2.718701 -0.995571 -0.551888 O 2.288885 1.027606 0.071188 H -3.290212 -2.314363 0.068786 H -3.599166 -0.549486 0.504071 H -1.063714 -1.738633 -0.772055 H -2.382752 1.353913 1.134829 H -2.876772 1.660330 -0.531515 H -1.433322 2.457418 0.104722 H 0.437022 1.237633 1.275815 H -0.535148 -0.223464 1.923192 Rotational constants (GHz): 2.5288500 0.8474200 0.7671000 Vibrational harmonic frequencies (cm-1): i465.8959 43.9690 61.7730 94.1287 116.4257 185.6941 221.4970 226.9598 287.5564 306.4660 400.7153 432.7227 478.1207 538.1933 610.5398 625.3670 693.0646 719.2718 772.7236 795.1807 865.2765 949.7347 979.4273 989.0766 1049.1476 1062.7232 1072.0432 1173.3868 1234.2537 1262.3401 1302.8351 1382.2783 1391.7851 1442.2242 1466.6196 1473.1379 1484.8404 1531.8304 1716.7353 1818.9028 3066.3752 3134.5483 3146.0059 3167.0360 3170.8621 3192.1117 3254.7950 3274.3371 Zero-point correction (Hartree): 0.133649 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73249607 Electronic state : 2-A Cartesian coordinates (Angs): C -3.350195 -0.562418 0.347494 C -2.207169 -0.771067 -0.291357 C -1.123457 0.242549 -0.485853 O -0.287420 0.043834 -1.397350 C -1.376358 1.670304 -0.029769 C 0.042652 -0.391094 1.051135 O 1.181434 0.346528 0.970295 N 2.159633 -0.156821 0.051347 O 2.959440 0.668747 -0.225528 O 2.067491 -1.298487 -0.258509 H -4.096717 -1.340965 0.423839 H -3.590180 0.390842 0.800182 H -1.991965 -1.726470 -0.757598 H -1.822760 1.733650 0.960473 H -2.059719 2.131208 -0.744360 H -0.436794 2.216599 -0.046682 H -0.537996 -0.075995 1.907787 H 0.138305 -1.445739 0.835765 Rotational constants (GHz): 2.8567000 0.7858800 0.7519100 Vibrational harmonic frequencies (cm-1): i466.8588 47.8501 60.8196 91.0714 110.5851 197.9542 218.9893 227.4781 281.8385 313.4871 412.6614 443.3512 486.7821 530.5967 608.2358 628.5880 691.6123 724.4880 770.6234 795.2903 864.2807 956.2640 992.1281 996.0058 1052.4433 1064.8394 1066.8692 1168.1547 1229.2663 1265.0290 1302.9260 1379.8470 1392.5229 1444.3002 1460.3158 1473.0451 1489.0796 1531.7873 1715.9193 1819.0529 3072.4013 3143.7433 3152.0393 3170.5933 3174.2501 3185.5187 3255.4689 3280.5796 Zero-point correction (Hartree): 0.133822 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.tppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72996207 Electronic state : 2-A Cartesian coordinates (Angs): C 2.902551 1.293032 -0.205471 C 2.438926 0.071047 -0.425110 C 1.304288 -0.573029 0.314121 O 1.238953 -1.823865 0.301434 C 0.689921 0.178581 1.483423 C -0.083542 -0.220685 -1.120323 O -1.297092 -0.679780 -0.687677 N -2.135932 0.276228 -0.065399 O -3.106735 -0.221573 0.394414 O -1.787815 1.416916 -0.092086 H 3.750714 1.675333 -0.756608 H 2.466164 1.948011 0.537462 H 2.901184 -0.580654 -1.158713 H 0.463243 1.218132 1.259740 H 1.403884 0.147649 2.307778 H -0.211634 -0.341373 1.802294 H -0.004111 0.849642 -1.250540 H 0.290722 -0.877595 -1.892138 Rotational constants (GHz): 2.4769600 0.8090400 0.7436900 Vibrational harmonic frequencies (cm-1): i496.0300 35.5821 65.1656 85.3296 113.3165 190.6159 223.7445 246.6127 250.7158 317.3607 407.1061 433.6206 483.0158 528.9905 620.9165 642.5924 684.1768 742.6131 772.1210 796.9035 881.4604 951.5852 990.1514 992.2224 1048.1958 1065.4962 1072.2991 1160.4499 1232.6338 1260.1606 1304.8696 1376.0634 1392.5509 1443.7751 1459.1039 1469.3149 1493.1439 1522.6615 1718.6196 1796.5133 3071.4731 3142.3239 3154.6217 3168.7064 3172.6899 3183.6830 3256.0116 3284.2834 Zero-point correction (Hartree): 0.133741 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73144758 Electronic state : 2-A Cartesian coordinates (Angs): C 1.834691 1.966194 0.190639 C 2.053506 0.773537 -0.343640 C 1.493081 -0.520039 0.160216 O 2.035134 -1.583156 -0.226313 C 0.761112 -0.504008 1.490725 C -0.075144 -0.632916 -1.113026 O -0.953644 0.392137 -0.884549 N -2.038382 0.100448 -0.016670 O -2.658873 1.073793 0.251875 O -2.191124 -1.033632 0.311803 H 2.297937 2.853158 -0.219097 H 1.195818 2.103663 1.052924 H 2.703065 0.654584 -1.204064 H 0.026979 0.297058 1.565362 H 1.502322 -0.344320 2.275308 H 0.281906 -1.465910 1.652008 H 0.441291 -0.465116 -2.047004 H -0.436054 -1.626002 -0.890768 Rotational constants (GHz): 2.1187900 0.9221300 0.8005700 Vibrational harmonic frequencies (cm-1): i440.0994 46.0732 56.1506 97.4985 100.7790 192.5073 218.5300 264.9911 317.5573 346.7781 401.6873 415.1130 474.8969 529.1232 618.7639 629.8962 683.0463 745.6474 767.6969 796.1540 876.9269 950.5404 978.3031 989.9048 1046.0175 1063.9073 1078.9068 1155.4451 1225.2059 1264.7877 1303.2646 1376.5173 1391.5822 1444.8326 1460.8108 1475.0593 1482.7435 1530.0063 1719.9954 1798.2905 3070.5922 3137.2181 3166.6920 3171.7892 3175.1952 3184.2647 3257.2330 3292.8389 Zero-point correction (Hartree): 0.133892 TS.isoprene1NO32O.CH2ONO2+CH3COCHCH2.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95605384 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85389539 T1 diagnostic: 0.032842 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80627128 E(MP3/Aug-CC-pVTZ) (Hartree): -549.82196996 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.83328564 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84294019 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85666436 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82628697 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73430388 Electronic state : 2-A Cartesian coordinates (Angs): C 0.287569 2.067120 -0.103372 C 0.844746 1.065873 -0.771685 C 1.649260 -0.034658 -0.153743 O 2.382864 -0.723967 -0.901326 C 1.997493 0.089341 1.320131 C 0.147724 -1.383009 -0.019400 O -0.868822 -0.868263 0.736318 N -1.892633 -0.193219 0.014698 O -2.603466 0.422217 0.734969 O -1.920019 -0.346015 -1.164149 H -0.269196 2.838881 -0.617400 H 0.370208 2.156889 0.972073 H 0.756202 0.989628 -1.849670 H 1.122791 0.252332 1.947329 H 2.669439 0.940098 1.442049 H 2.518099 -0.811787 1.634875 H -0.075105 -1.573480 -1.058320 H 0.670780 -2.139812 0.548091 Rotational constants (GHz): 2.1866600 0.9687600 0.8977700 Vibrational harmonic frequencies (cm-1): i431.8840 61.9074 80.6293 107.9807 124.5174 202.8128 225.9584 237.7218 301.1431 339.4471 397.2322 421.3529 479.4040 530.6006 616.6981 634.3240 684.8760 736.5475 768.3180 788.6951 872.0526 949.9637 985.6546 991.8435 1049.0022 1067.1437 1077.4029 1156.7616 1224.1842 1262.5657 1303.4094 1378.5256 1393.0239 1443.7692 1462.9325 1470.4833 1487.6892 1528.6508 1712.2355 1804.1808 3069.7007 3141.8586 3164.2933 3167.7280 3170.7926 3189.1423 3255.0741 3292.3987 Zero-point correction (Hartree): 0.133985 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------------- TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cttt 4.305e+42 0.00 0.00 4.305e+42 39.3 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ctpt 3.908e+42 0.44 0.44 1.857e+42 17 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cpmt 2.347e+42 0.16 0.16 1.789e+42 16.3 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tpmt 2.138e+42 0.64 0.64 7.306e+41 6.67 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ctmt 2.908e+42 0.83 0.83 7.162e+41 6.54 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tttt 3.889e+42 1.19 1.19 5.242e+41 4.79 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cptt 5.157e+42 1.65 1.65 3.168e+41 2.89 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cmtt 6.061e+42 2.16 2.16 1.588e+41 1.45 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cmmt 5.214e+42 2.22 2.22 1.219e+41 1.11 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ttmt 2.449e+42 1.78 1.78 1.204e+41 1.1 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tptt 5.240e+42 2.29 2.29 1.099e+41 1 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tmtt 4.962e+42 2.46 2.46 7.766e+40 0.71 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cppt 3.406e+42 2.43 2.43 5.618e+40 0.513 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tppt 4.384e+42 3.10 3.10 2.330e+40 0.213 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tmmm 4.728e+42 3.15 3.15 2.328e+40 0.213 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ttpt 1.957e+42 2.85 2.85 1.581e+40 0.144 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ttpp 5.683e+40 3.12 3.12 2.949e+38 0.00269 Total 1.095e+43 100 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72245137 Electronic state : 2-A Cartesian coordinates (Angs): C 1.497790 2.219438 -0.086389 C 1.040871 1.091547 0.437096 C 1.115102 -0.196858 -0.324730 O 1.732095 -0.281060 -1.393348 C 2.507696 -1.136938 0.938696 C -0.010413 -1.208968 -0.063731 O -1.213750 -0.740555 -0.694019 N -2.070867 -0.001182 0.106444 O -3.007969 0.419396 -0.490108 O -1.797927 0.120213 1.268481 H 1.431258 3.156538 0.448139 H 1.944063 2.219030 -1.072544 H 0.571143 1.065219 1.412246 H 2.051677 -1.009631 1.910767 H 3.361992 -0.517353 0.714891 H 2.507621 -2.131235 0.515829 H 0.219780 -2.127794 -0.596277 H -0.197333 -1.399771 0.988148 Rotational constants (GHz): 2.1035100 0.8754100 0.7965200 Vibrational harmonic frequencies (cm-1): i512.0690 36.5590 55.6053 89.8211 118.9915 170.1942 182.1816 230.8980 256.3730 281.1243 342.4807 451.1257 481.7860 588.0237 612.1754 632.7781 651.4032 691.4648 745.7853 783.8393 814.2654 920.8371 980.5902 1019.3514 1021.4768 1041.0038 1058.4609 1080.5112 1182.0493 1310.9355 1331.1220 1368.2876 1405.8482 1421.1225 1436.7081 1438.2928 1475.0463 1563.9148 1710.5244 1764.6083 3110.8413 3125.1117 3170.5961 3192.3123 3204.0628 3265.2721 3272.1731 3287.0533 Zero-point correction (Hartree): 0.132988 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72234209 Electronic state : 2-A Cartesian coordinates (Angs): C 2.628367 -1.751475 -0.347448 C 1.728171 -0.843801 -0.691501 C 1.191789 0.139096 0.302724 O 1.589167 0.167850 1.473116 C 2.238021 1.805209 -0.431451 C -0.197702 0.702971 -0.013006 O -1.073680 -0.414329 0.201774 N -2.407013 -0.136294 -0.043104 O -3.122020 -1.068788 0.137155 O -2.680759 0.975932 -0.398631 H 3.002517 -2.474483 -1.058216 H 2.999985 -1.787322 0.668676 H 1.327097 -0.794733 -1.697450 H 2.017834 1.769203 -1.489391 H 3.230138 1.506959 -0.130414 H 1.772500 2.590848 0.146068 H -0.438412 1.503842 0.681638 H -0.296106 1.042426 -1.042407 Rotational constants (GHz): 2.4065200 0.7210500 0.6340000 Vibrational harmonic frequencies (cm-1): i518.3149 52.7109 56.9790 80.7179 130.4406 150.9963 168.7706 217.5764 229.7536 260.5943 296.3182 422.6003 464.4472 592.2746 606.3088 634.4687 662.8966 702.1412 766.9016 815.9114 822.1402 947.5533 985.9916 1014.8635 1026.6257 1031.3049 1075.6548 1080.5750 1178.7119 1279.1315 1328.1733 1365.4538 1418.5804 1421.2058 1435.9037 1437.2135 1503.7100 1565.7559 1715.8575 1762.9479 3100.4287 3112.1590 3169.3391 3171.6279 3187.4651 3267.1063 3272.6962 3288.8491 Zero-point correction (Hartree): 0.132771 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72581830 Electronic state : 2-A Cartesian coordinates (Angs): C -3.131084 -1.104487 -0.261214 C -2.318101 -0.363637 0.476159 C -0.943856 -0.007733 0.001800 O -0.534330 -0.315740 -1.124369 C -1.331311 2.002371 -0.376957 C 0.082493 0.183103 1.125571 O 1.299441 0.694948 0.610938 N 2.101571 -0.257105 -0.030185 O 2.956618 0.240096 -0.686923 O 1.873776 -1.408445 0.185462 H -4.117668 -1.378750 0.084533 H -2.810229 -1.452782 -1.234741 H -2.609850 -0.008697 1.458701 H -1.805713 2.321228 0.541480 H -1.970181 1.903293 -1.240829 H -0.317986 2.333174 -0.553182 H -0.235453 0.914182 1.865077 H 0.243198 -0.776498 1.617242 Rotational constants (GHz): 2.6011700 0.8307500 0.7551400 Vibrational harmonic frequencies (cm-1): i540.7909 57.4373 66.1337 97.3956 124.2555 175.3301 194.9233 216.9031 253.1328 334.7966 370.6470 398.8995 462.2424 605.3590 629.9296 650.4602 669.0666 684.9538 704.2298 811.7073 843.5446 912.9442 973.4932 1017.3089 1031.2091 1047.7273 1071.9613 1087.5772 1132.4265 1294.1377 1323.6073 1368.6024 1406.8929 1423.5573 1436.9716 1439.3055 1479.5987 1573.8292 1714.2141 1783.4595 3098.0854 3109.7454 3156.6086 3168.9191 3181.3451 3266.0659 3269.4270 3289.2425 Zero-point correction (Hartree): 0.133067 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72203136 Electronic state : 2-A Cartesian coordinates (Angs): C 3.562688 0.044612 -0.236379 C 2.322374 0.326875 -0.605147 C 1.147844 -0.326442 0.061202 O 1.279326 -1.044128 1.056777 C 0.477438 1.405303 1.048782 C -0.030432 -0.562331 -0.892223 O -1.215207 -0.935088 -0.193268 N -2.209129 0.027874 -0.113906 O -2.045100 1.069873 -0.685578 O -3.138273 -0.328730 0.535210 H 4.415156 0.498800 -0.721435 H 3.740481 -0.655966 0.569674 H 2.115660 1.019418 -1.413363 H 0.258556 2.068828 0.223765 H 1.366533 1.603875 1.626588 H -0.363141 0.997953 1.591720 H -0.217156 0.283429 -1.545436 H 0.222372 -1.434979 -1.496708 Rotational constants (GHz): 3.0709500 0.7341600 0.7101300 Vibrational harmonic frequencies (cm-1): i518.0649 40.8386 66.8401 88.8579 108.2420 194.1348 219.3444 240.6633 251.3759 298.7508 363.0696 400.3296 436.4730 598.6023 628.4936 640.6153 665.4343 680.4297 705.2417 811.6199 841.4179 918.7602 977.4552 1018.0931 1031.9892 1038.4018 1065.5348 1075.6501 1138.0108 1299.2371 1324.8311 1366.6233 1409.8532 1417.5134 1436.0058 1443.7597 1473.8800 1581.3001 1711.4260 1762.4291 3090.1909 3112.8831 3167.9926 3177.5839 3185.9201 3264.0270 3275.9368 3288.8513 Zero-point correction (Hartree): 0.132897 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72312318 Electronic state : 2-A Cartesian coordinates (Angs): C -3.551169 -0.740339 -0.192021 C -2.376760 -0.665430 0.415266 C -1.207939 0.009407 -0.239639 O -1.319191 0.600593 -1.317987 C -1.184726 1.670838 1.031948 C 0.137845 -0.601679 0.159173 O 1.154341 0.329615 -0.201238 N 2.440140 -0.146015 -0.027012 O 2.565180 -1.262349 0.393475 O 3.276073 0.646071 -0.323484 H -4.394120 -1.237963 0.266113 H -3.682762 -0.297366 -1.171022 H -2.215444 -1.106349 1.392451 H -1.106766 1.204284 2.004969 H -2.142805 2.093802 0.772728 H -0.307521 2.170422 0.649923 H 0.191049 -0.825209 1.223561 H 0.262660 -1.527744 -0.404129 Rotational constants (GHz): 3.0612300 0.6608800 0.6219300 Vibrational harmonic frequencies (cm-1): i527.1275 51.2931 57.7408 87.5319 122.8357 145.2788 190.1658 222.9381 237.3820 276.8926 299.1914 385.0173 445.2265 611.9235 627.0701 633.8897 661.5626 697.0069 746.5530 820.5078 870.3563 965.1655 971.4246 1016.1529 1029.9575 1043.6472 1073.8292 1078.8961 1148.1308 1267.4454 1325.3828 1365.1574 1419.8113 1422.1357 1436.1179 1438.4806 1503.9500 1575.3746 1711.7164 1762.0973 3083.1378 3113.6321 3139.4973 3169.2868 3184.9172 3265.5723 3273.5499 3294.6380 Zero-point correction (Hartree): 0.132748 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ctmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72468263 Electronic state : 2-A Cartesian coordinates (Angs): C 3.060179 1.159270 0.190994 C 1.758712 0.962564 0.042252 C 1.219761 -0.393545 -0.301870 O 1.957946 -1.380525 -0.416865 C 0.450943 -0.772493 1.601517 C -0.076975 -0.426498 -1.117564 O -1.000111 0.604055 -0.747799 N -2.110235 0.208616 -0.011622 O -2.300472 -0.961644 0.148967 O -2.754085 1.133708 0.369055 H 3.460198 2.137546 0.417350 H 3.750936 0.332864 0.081525 H 1.043024 1.769311 0.137401 H -0.142164 0.111727 1.797734 H 1.388325 -0.846118 2.130689 H -0.079958 -1.693701 1.413420 H 0.183837 -0.204852 -2.152932 H -0.534499 -1.407636 -1.062677 Rotational constants (GHz): 2.5098900 0.8122600 0.7555300 Vibrational harmonic frequencies (cm-1): i514.7483 50.9540 62.3523 87.3717 112.4587 203.2153 216.4398 231.3292 238.1210 319.1697 384.8164 415.0149 433.9252 592.4039 617.7086 652.9215 668.1672 677.7051 703.7682 785.6039 813.7708 913.9745 953.6634 1014.0682 1040.3881 1048.8396 1067.0908 1095.1925 1183.8788 1289.1302 1325.3505 1354.8860 1406.0441 1424.2330 1435.4825 1437.3335 1478.0625 1565.4510 1709.9543 1766.0439 3099.0307 3109.2832 3169.7818 3196.5889 3204.3597 3264.1398 3268.1038 3291.1739 Zero-point correction (Hartree): 0.132997 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ctpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72524365 Electronic state : 2-A Cartesian coordinates (Angs): C 1.860311 2.026754 0.409202 C 1.003620 1.018738 0.471173 C 1.196587 -0.204077 -0.373347 O 2.219398 -0.373081 -1.050704 C 1.630736 -1.467959 1.221046 C -0.059856 -0.923816 -0.876656 O -1.135413 -0.943315 0.065296 N -2.022321 0.126805 -0.008450 O -1.869794 0.923593 -0.886496 O -2.842591 0.098206 0.852789 H 1.723915 2.919541 1.002774 H 2.716870 1.971099 -0.250186 H 0.141743 1.054752 1.126388 H 0.705673 -1.416268 1.779271 H 2.487277 -0.957736 1.633705 H 1.830024 -2.381878 0.680793 H -0.376672 -0.449024 -1.802328 H 0.166221 -1.969189 -1.066862 Rotational constants (GHz): 2.0758000 0.9135600 0.8149200 Vibrational harmonic frequencies (cm-1): i522.6203 47.6195 64.3398 74.0928 112.6036 170.1383 204.0713 225.9634 239.5319 323.5975 386.1246 426.2306 442.7722 597.0273 628.5831 654.1875 665.1270 686.0981 702.0620 775.4898 815.4262 913.1982 969.8926 1014.2122 1036.0385 1051.8206 1064.7090 1084.2224 1180.6520 1290.0678 1330.1781 1356.4692 1406.8638 1425.2322 1435.5977 1436.4716 1473.0150 1562.3218 1709.2785 1768.9447 3111.1087 3120.8377 3171.0714 3178.8706 3193.9414 3266.5550 3273.0027 3287.5260 Zero-point correction (Hartree): 0.132938 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.cttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.94839232 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.84830521 T1 diagnostic: 0.029920 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80419614 E(MP3/Aug-CC-pVTZ) (Hartree): -549.81971429 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82646207 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83674111 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85336030 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82810160 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72583787 Electronic state : 2-A Cartesian coordinates (Angs): C 2.949253 1.376796 -0.530392 C 1.721562 1.024970 -0.178640 C 1.288902 -0.408535 -0.234320 O 2.070161 -1.315473 -0.549026 C 1.265552 -0.697379 1.834559 C -0.190200 -0.673818 -0.523579 O -0.984193 0.250862 0.228836 N -2.340056 0.197823 -0.051127 O -2.703295 -0.605402 -0.860718 O -2.976438 0.982551 0.577322 H 3.265663 2.410144 -0.512422 H 3.660609 0.625529 -0.848863 H 0.986057 1.753147 0.138084 H 0.620854 0.105381 2.162945 H 2.322527 -0.595142 2.025675 H 0.863835 -1.699705 1.870790 H -0.357349 -0.517208 -1.589786 H -0.442103 -1.699414 -0.265613 Rotational constants (GHz): 2.5058700 0.7052000 0.6776100 Vibrational harmonic frequencies (cm-1): i511.1814 50.1790 60.7624 100.1477 128.3353 150.7465 189.4055 222.6440 241.8529 267.3300 314.6629 410.4449 432.2623 597.0798 620.9945 642.4860 657.2085 692.6280 761.3130 805.0470 819.4715 947.1740 965.9857 1016.6462 1041.1972 1050.3632 1070.3197 1103.0868 1184.0529 1253.4017 1328.5646 1350.9695 1415.9911 1424.4585 1434.3882 1436.6619 1502.0401 1566.8976 1710.7933 1765.6015 3089.9463 3113.9182 3159.6686 3170.9068 3205.4750 3265.6028 3276.7502 3289.5805 Zero-point correction (Hartree): 0.132830 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72085220 Electronic state : 2-A Cartesian coordinates (Angs): C 0.575853 2.078436 -0.237281 C 1.364881 1.134473 -0.730298 C 1.323723 -0.313579 -0.361674 O 1.905815 -1.141921 -1.077388 C 2.716916 -0.235007 1.205574 C 0.158279 -0.802012 0.505832 O -1.000060 -0.825567 -0.345232 N -2.118239 -0.133677 0.092326 O -2.071642 0.418318 1.157004 O -3.016931 -0.185151 -0.682403 H 0.650087 3.099096 -0.585934 H -0.171747 1.878227 0.520759 H 2.100680 1.357375 -1.494125 H 2.253891 0.477349 1.873330 H 3.576656 0.107798 0.650274 H 2.726355 -1.272931 1.505594 H 0.350700 -1.830338 0.803147 H -0.034321 -0.180135 1.371911 Rotational constants (GHz): 2.2717000 0.8332400 0.7771200 Vibrational harmonic frequencies (cm-1): i532.5636 46.3466 55.3248 92.2520 127.4085 156.5506 169.1532 205.7765 246.9415 294.8225 358.6793 434.8207 461.2578 553.8663 613.0731 622.8940 645.1898 698.9800 740.9422 784.2967 812.6688 917.0533 983.1530 1004.6810 1027.3994 1047.5183 1058.8428 1065.8487 1250.0418 1303.0189 1313.3512 1367.0457 1408.6965 1419.7251 1437.2166 1448.2161 1497.9254 1548.4788 1719.8577 1762.1344 3112.7543 3121.8418 3169.7081 3192.4461 3204.0007 3254.9891 3277.3510 3283.7701 Zero-point correction (Hartree): 0.132859 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72190773 Electronic state : 2-A Cartesian coordinates (Angs): C -1.340666 2.047761 -0.680044 C -1.883714 1.160300 0.139985 C -1.312503 -0.183968 0.450759 O -1.616859 -0.749432 1.511111 C -2.549237 -1.280392 -0.841627 C -0.003347 -0.589969 -0.233536 O 1.001052 0.199261 0.422187 N 2.287730 -0.055182 -0.019028 O 2.420938 -0.873905 -0.885360 O 3.112011 0.597083 0.536442 H -1.789166 3.020873 -0.823073 H -0.423179 1.850893 -1.219673 H -2.784834 1.384487 0.698599 H -2.328225 -0.824833 -1.796275 H -3.506046 -1.045792 -0.400514 H -2.174212 -2.277679 -0.662542 H 0.179232 -1.645708 -0.050342 H 0.011987 -0.382426 -1.301252 Rotational constants (GHz): 2.2501200 0.7688900 0.7036200 Vibrational harmonic frequencies (cm-1): i532.5538 52.1567 57.1940 106.1238 122.6981 144.0487 169.0821 203.2726 235.9785 258.5016 337.3410 419.6333 479.5140 554.0865 613.9359 617.5822 649.1000 706.0422 747.6791 818.6864 828.9794 945.9017 973.6589 989.4948 1028.4582 1044.3289 1058.0338 1081.2708 1243.4614 1294.2057 1305.6242 1369.5206 1419.5215 1421.5755 1438.2551 1447.7630 1508.2269 1547.8063 1722.7656 1762.7114 3105.6526 3113.9996 3170.5321 3174.0479 3194.2663 3257.7349 3277.9476 3284.3423 Zero-point correction (Hartree): 0.132823 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72507230 Electronic state : 2-A Cartesian coordinates (Angs): C 2.952627 -1.162989 -0.364324 C 2.324245 -0.392358 0.512278 C 0.919945 0.093535 0.371155 O 0.277600 0.434200 1.375984 C 1.379159 2.008497 -0.311144 C 0.136929 -0.391002 -0.856986 O -1.119330 0.261909 -0.921299 N -2.078235 -0.241767 -0.033990 O -1.883313 -1.320907 0.436968 O -3.006825 0.487230 0.090646 H 3.958751 -1.512292 -0.179397 H 2.492042 -1.484009 -1.290219 H 2.793845 -0.094817 1.442584 H 2.003119 1.790525 -1.166497 H 1.874049 2.414770 0.558017 H 0.373354 2.355567 -0.499339 H 0.621352 -0.139548 -1.796693 H 0.008641 -1.471386 -0.794797 Rotational constants (GHz): 2.5341600 0.8488500 0.7787400 Vibrational harmonic frequencies (cm-1): i550.9736 59.2692 69.6613 105.3731 122.0843 171.1839 196.8194 205.5809 249.0287 333.2993 364.6365 433.2161 505.7144 529.1872 621.2119 655.6543 671.1304 673.3363 705.0286 810.6888 826.1129 913.3692 967.7787 988.5581 998.7976 1047.2726 1052.4528 1119.1413 1228.3640 1295.6619 1303.6214 1376.0218 1407.7398 1425.1142 1439.9365 1449.6524 1479.9431 1556.2420 1718.4439 1783.8994 3102.5450 3110.6289 3163.4832 3171.5679 3193.2427 3255.1185 3275.0197 3282.7599 Zero-point correction (Hartree): 0.133078 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72099845 Electronic state : 2-A Cartesian coordinates (Angs): C -2.869775 -1.290362 -0.216063 C -2.523341 -0.028737 -0.001996 C -1.166863 0.558725 -0.232100 O -1.050162 1.782602 -0.375662 C -0.547245 0.466553 1.773061 C -0.135276 -0.371093 -0.883118 O 1.152512 0.237442 -0.917908 N 2.091233 -0.261709 -0.028391 O 3.121884 0.327172 -0.075844 O 1.788526 -1.196496 0.660327 H -3.888832 -1.618160 -0.064993 H -2.167029 -2.041736 -0.551924 H -3.252036 0.705875 0.321089 H -0.495818 -0.600594 1.933620 H -1.368885 0.998216 2.228544 H 0.386634 1.006498 1.710862 H -0.081099 -1.346696 -0.414272 H -0.418640 -0.487723 -1.930206 Rotational constants (GHz): 2.4780400 0.8137300 0.7741100 Vibrational harmonic frequencies (cm-1): i534.7323 33.4826 67.6266 92.1039 106.9025 182.8637 214.7781 216.3918 256.7137 285.0362 372.6146 423.1794 494.5176 527.9572 609.7009 643.7684 670.4295 685.7449 703.4515 809.6031 827.7449 919.1525 973.0889 987.4639 996.4891 1045.0299 1052.3541 1114.4996 1225.0088 1303.5263 1308.3899 1375.5721 1409.8702 1414.1803 1440.6839 1452.4095 1483.0840 1562.3273 1718.2036 1762.6780 3094.3934 3113.4252 3173.0193 3188.8902 3193.2418 3256.3418 3277.2463 3285.5413 Zero-point correction (Hartree): 0.132933 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72214723 Electronic state : 2-A Cartesian coordinates (Angs): C 2.713381 1.608534 0.243804 C 2.564231 0.367712 -0.197734 C 1.260614 -0.328971 -0.427211 O 1.205465 -1.259846 -1.241489 C 1.298965 -1.469531 1.327100 C 0.004535 0.495522 -0.137373 O -1.090618 -0.416424 -0.124807 N -2.322550 0.191891 0.022128 O -3.225645 -0.581121 0.047909 O -2.343179 1.388358 0.107822 H 3.695891 2.051400 0.328756 H 1.876312 2.234701 0.524610 H 3.418559 -0.229831 -0.493863 H 1.327034 -0.694679 2.080473 H 2.211112 -2.024686 1.168771 H 0.374081 -2.011655 1.199075 H 0.057557 1.022792 0.812445 H -0.121218 1.221393 -0.942158 Rotational constants (GHz): 2.4383000 0.7516100 0.6631600 Vibrational harmonic frequencies (cm-1): i542.5535 49.8310 62.5475 99.4417 117.9961 130.4937 183.8345 211.9030 241.7457 254.4772 320.1175 403.8124 494.7639 531.8343 619.5044 651.1539 655.1423 695.2718 736.4078 820.8860 865.3918 965.0926 970.4657 985.5480 997.8100 1045.2365 1050.7673 1124.2090 1226.1917 1273.0007 1304.8018 1373.8910 1421.0196 1425.0102 1438.9200 1452.2790 1509.7287 1557.7628 1719.0747 1761.6147 3086.4795 3113.5122 3149.0868 3174.0479 3192.9071 3256.4812 3277.1130 3287.5494 Zero-point correction (Hartree): 0.132786 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72312768 Electronic state : 2-A Cartesian coordinates (Angs): C 1.818966 1.964771 0.102674 C 2.117651 0.688830 0.300394 C 1.369591 -0.476483 -0.261639 O 1.981224 -1.530702 -0.495832 C 0.464207 -1.035309 1.543155 C 0.129809 -0.224456 -1.126717 O -0.819852 0.687356 -0.562223 N -1.976588 0.127738 -0.031087 O -2.657969 0.934769 0.516158 O -2.161936 -1.044915 -0.176496 H 2.457112 2.745477 0.493149 H 0.942409 2.278780 -0.447314 H 3.005498 0.397275 0.849421 H -0.060645 -0.130417 1.819058 H 1.356484 -1.264343 2.105726 H -0.122529 -1.877374 1.207283 H 0.458062 0.256445 -2.049090 H -0.333357 -1.176186 -1.360681 Rotational constants (GHz): 2.1034600 0.9554000 0.8185200 Vibrational harmonic frequencies (cm-1): i520.9953 54.8874 70.9960 85.7314 113.8928 206.0592 215.0975 217.9694 239.9565 333.2355 377.5580 420.6426 434.4107 540.3191 607.8600 644.2289 663.5571 680.9875 718.7402 779.8422 813.4551 910.4277 941.0652 999.3105 1030.1576 1047.0895 1055.5327 1090.8406 1269.5428 1301.8010 1309.7643 1360.5139 1404.7389 1429.4262 1437.3816 1452.5942 1478.0051 1549.1425 1718.3677 1766.8459 3096.7847 3110.0066 3175.9043 3192.3622 3196.8417 3261.6850 3272.0443 3286.4573 Zero-point correction (Hartree): 0.132963 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72572074 Electronic state : 2-A Cartesian coordinates (Angs): C -0.686983 1.292841 0.032521 C 0.627247 1.299013 -0.011582 C 1.464801 0.046623 -0.110853 O 2.492692 0.194823 -1.010167 C 2.197273 -0.234927 1.240509 C 0.547330 -1.109758 -0.514943 O -0.582060 -1.088199 0.336797 N -1.455368 0.030255 -0.065593 O -2.006080 -0.140768 -1.184961 O -2.377044 0.043708 1.011045 H -1.350894 2.140903 0.055729 H -3.115029 -0.444139 0.611542 H 1.154708 2.244578 0.000799 H 1.966426 -1.242077 1.576954 H 1.876648 0.477781 1.995235 H 3.273431 -0.142259 1.105589 H 0.235302 -1.012291 -1.556282 H 1.028911 -2.073550 -0.366038 Rotational constants (GHz): 2.7771900 0.9943100 0.9866900 Vibrational harmonic frequencies (cm-1): i236.3384 75.2315 188.7976 213.7381 266.2372 311.3327 339.7319 356.1942 413.3032 449.2951 460.4682 548.5472 560.0997 577.8727 623.3140 687.1519 722.3967 787.6368 805.3999 911.5536 949.3539 988.5040 993.9841 1004.9985 1051.8424 1094.1686 1117.6634 1178.5515 1205.8224 1230.9866 1239.9279 1283.2950 1356.7553 1387.6408 1402.4706 1484.4854 1487.1993 1499.3703 1515.4994 1760.9834 3081.8952 3086.5596 3153.9088 3163.0732 3178.6247 3205.8962 3272.4893 3759.4865 Zero-point correction (Hartree): 0.137678 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72153029 Electronic state : 2-A Cartesian coordinates (Angs): C 0.188282 2.000693 -0.175688 C 0.988157 1.147782 -0.800770 C 1.355961 -0.253398 -0.397784 O 2.370216 -0.771566 -0.886224 C 2.093154 0.145579 1.526632 C 0.260843 -1.246057 0.015780 O -0.806812 -0.674411 0.769706 N -1.893497 -0.217076 0.025997 O -1.933723 -0.483323 -1.136820 O -2.667534 0.396659 0.689816 H 0.005756 2.981499 -0.592689 H -0.299011 1.774136 0.763882 H 1.485318 1.440372 -1.718966 H 1.172550 0.404650 2.031387 H 2.777136 0.949805 1.305061 H 2.532626 -0.813434 1.757984 H -0.123784 -1.713055 -0.887593 H 0.688339 -2.010904 0.658111 Rotational constants (GHz): 2.1759900 0.9501700 0.9022000 Vibrational harmonic frequencies (cm-1): i521.0644 47.4205 81.8695 88.5842 150.3486 192.7179 202.5032 208.3188 248.4248 354.8013 385.6717 399.6567 448.1452 549.0936 614.7801 644.1354 659.6658 690.1145 709.0195 754.9017 812.4247 910.7545 968.2532 1018.9571 1034.1196 1041.1269 1052.4478 1092.5071 1243.5485 1299.3538 1315.5547 1360.4349 1407.1179 1424.3106 1436.7480 1454.0346 1477.0386 1553.7887 1715.8687 1772.4973 3112.9510 3121.6569 3171.4667 3177.8321 3184.0082 3256.2386 3275.9535 3289.8558 Zero-point correction (Hartree): 0.133070 TS.isoprene1NO32O.CH3+CH2CHCOCH2ONO2.tttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72392762 Electronic state : 2-A Cartesian coordinates (Angs): C 1.310846 2.132762 -0.317320 C 2.010474 1.017425 -0.168702 C 1.482334 -0.369649 -0.332460 O 2.248689 -1.264940 -0.721724 C 1.463191 -0.855077 1.707456 C 0.003467 -0.583072 -0.662257 O -0.822266 0.093490 0.294587 N -2.180270 0.000487 0.033333 O -2.514274 -0.620321 -0.934172 O -2.848521 0.570188 0.836493 H 1.792532 3.098292 -0.249242 H 0.247322 2.128951 -0.511808 H 3.077763 1.043221 0.017654 H 0.854967 -0.062329 2.116344 H 2.525568 -0.818500 1.895245 H 1.023766 -1.840600 1.650976 H -0.189460 -0.183738 -1.659069 H -0.201465 -1.650369 -0.655199 Rotational constants (GHz): 2.1698000 0.8113600 0.7516400 Vibrational harmonic frequencies (cm-1): i516.3372 47.7114 63.1163 96.2837 139.0999 162.6531 201.0218 212.1327 242.8186 253.5967 325.8917 404.5312 453.1840 544.1232 619.3054 633.1647 651.0485 704.2088 745.2936 817.1001 819.8160 939.9451 960.2601 993.8117 1033.7328 1044.5744 1056.6035 1100.1027 1249.3240 1285.3254 1307.7970 1357.4358 1414.9385 1425.4929 1434.2730 1449.2274 1502.3971 1548.5216 1721.1640 1764.6678 3088.8735 3115.7547 3162.0361 3178.5687 3193.4032 3264.2012 3279.7308 3289.1183 Zero-point correction (Hartree): 0.132811 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- TS.isoprene1NO32O.epoxy.pttt 1.574e+42 0.00 0.00 1.574e+42 50.4 TS.isoprene1NO32O.epoxy.ptpt 1.975e+42 0.54 0.54 7.911e+41 25.3 TS.isoprene1NO32O.epoxy.ptmt 1.095e+42 0.70 0.70 3.361e+41 10.8 TS.isoprene1NO32O.epoxy.pptt 1.416e+42 1.00 1.00 2.599e+41 8.32 TS.isoprene1NO32O.epoxy.pppt 1.018e+42 1.57 1.57 7.184e+40 2.3 TS.isoprene1NO32O.epoxy.pmtt 1.463e+42 2.14 2.14 3.942e+40 1.26 TS.isoprene1NO32O.epoxy.ppmp 6.769e+41 2.03 2.03 2.207e+40 0.707 TS.isoprene1NO32O.epoxy.ppmt 7.242e+41 2.17 2.17 1.845e+40 0.591 TS.isoprene1NO32O.epoxy.pmmt 5.096e+41 2.28 2.28 1.090e+40 0.349 Total 3.123e+42 100 TS.isoprene1NO32O.epoxy.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73785123 Electronic state : 2-A Cartesian coordinates (Angs): C -0.215226 2.068223 -0.304833 C -1.014215 1.028717 -0.669302 C -1.279998 -0.231464 0.104223 O -2.169988 0.627782 0.706570 C -1.937726 -1.331251 -0.710885 C -0.212635 -0.811552 1.047525 O 1.046571 -0.130647 1.060746 N 1.773479 -0.276338 -0.105141 O 2.759926 0.388533 -0.128243 O 1.346378 -1.029911 -0.934665 H -0.143092 2.934330 -0.945928 H 0.330304 2.079779 0.625001 H -1.594679 1.101920 -1.578634 H -1.206917 -1.815082 -1.357555 H -2.744362 -0.913426 -1.309226 H -2.362687 -2.078229 -0.039118 H -0.557941 -0.693286 2.072092 H -0.039272 -1.863732 0.833731 Rotational constants (GHz): 2.2384700 1.0939600 0.9518400 Vibrational harmonic frequencies (cm-1): i514.0490 46.2412 83.9151 113.8916 203.9668 252.4234 261.2516 283.6082 348.3425 359.6486 414.1888 424.6498 546.3218 563.0423 670.2890 712.6894 743.3954 821.2276 909.1568 921.0619 930.6082 956.2839 994.4067 1010.9672 1055.2486 1091.0282 1149.4250 1208.5850 1296.3662 1319.5087 1344.0720 1381.1667 1403.3368 1404.7400 1440.1947 1484.0038 1493.4976 1500.1207 1536.8096 1760.7295 3067.1362 3110.0061 3140.9551 3163.0462 3169.3257 3189.2246 3213.6016 3292.6504 Zero-point correction (Hartree): 0.136203 TS.isoprene1NO32O.epoxy.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73751856 Electronic state : 2-A Cartesian coordinates (Angs): C -1.257870 2.066157 -0.582490 C -1.955758 0.917857 -0.355368 C -1.411634 -0.408163 0.087799 O -1.641157 0.192875 1.295520 C -2.319147 -1.587638 -0.225898 C 0.027225 -0.805293 -0.208346 O 0.904879 0.255364 0.177079 N 2.244053 -0.037031 0.016504 O 2.529437 -1.126076 -0.395691 O 2.958991 0.865982 0.317502 H -1.788183 2.955524 -0.890091 H -0.192962 2.132919 -0.435704 H -3.031470 0.925401 -0.460445 H -2.240715 -1.880438 -1.273026 H -3.349598 -1.319158 -0.004722 H -2.045745 -2.438082 0.398357 H 0.270496 -1.696687 0.369222 H 0.155704 -1.022926 -1.268570 Rotational constants (GHz): 2.4341600 0.8456700 0.7024200 Vibrational harmonic frequencies (cm-1): i514.5496 45.6118 63.5807 124.1333 153.0526 177.3385 221.2894 259.9239 286.0160 350.3431 391.1340 427.0231 547.3040 551.6291 640.4201 730.4237 814.0533 821.2375 902.9067 905.9448 952.2057 966.7213 988.6430 1002.4386 1067.9195 1107.4067 1167.0871 1184.2159 1296.1073 1308.7620 1348.4390 1378.5121 1407.6814 1416.3005 1448.7916 1488.0453 1499.5941 1507.4888 1532.6274 1758.4893 3067.8664 3086.2297 3136.7174 3144.6481 3160.7623 3189.4628 3217.5544 3300.1957 Zero-point correction (Hartree): 0.135652 TS.isoprene1NO32O.epoxy.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73780439 Electronic state : 2-A Cartesian coordinates (Angs): C 3.040895 -1.004313 -0.159397 C 2.416602 0.201005 -0.113376 C 0.926461 0.387974 -0.037356 O 1.251878 0.339891 1.294100 C 0.424774 1.730193 -0.532876 C 0.116455 -0.803904 -0.558754 O -1.229152 -0.481025 -0.930678 N -2.075096 -0.221228 0.135150 O -1.611746 -0.299021 1.235808 O -3.181748 0.056329 -0.204982 H 4.118385 -1.064783 -0.193543 H 2.490664 -1.934000 -0.136206 H 2.990914 1.115592 -0.097894 H 0.337994 1.741636 -1.618875 H 1.111100 2.510553 -0.211760 H -0.553928 1.944809 -0.105122 H 0.526298 -1.155787 -1.503877 H 0.119278 -1.604534 0.177790 Rotational constants (GHz): 3.0145100 0.8170600 0.8027400 Vibrational harmonic frequencies (cm-1): i542.2445 57.9531 71.2376 108.2534 188.6571 197.5323 236.3158 292.3786 341.6720 387.3941 394.9703 452.1500 500.5888 557.9355 665.9510 714.9672 766.7443 823.2075 869.2922 890.6129 929.7251 957.5028 988.9206 1014.5426 1050.6232 1096.3905 1163.3861 1223.3464 1287.8618 1301.3184 1330.6096 1381.0827 1404.3462 1410.9881 1426.2021 1479.9823 1483.5712 1504.5945 1540.1720 1764.4186 3073.9557 3102.3694 3148.2132 3161.6454 3164.1632 3180.3903 3226.6172 3276.0175 Zero-point correction (Hartree): 0.135758 TS.isoprene1NO32O.epoxy.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73789459 Electronic state : 2-A Cartesian coordinates (Angs): C 1.681798 2.002845 0.205450 C 2.016528 0.735748 -0.159550 C 1.140094 -0.470522 0.000516 O 0.696982 0.011255 -1.207109 C 1.849744 -1.807133 -0.084757 C 0.076712 -0.440607 1.104763 O -1.166891 -0.884439 0.561170 N -1.926753 0.117056 -0.041797 O -2.798795 -0.317562 -0.720396 O -1.660971 1.255178 0.215136 H 2.362220 2.820199 0.018832 H 0.718929 2.235926 0.635532 H 2.955377 0.543772 -0.659726 H 2.389530 -2.020970 0.838007 H 2.546268 -1.805451 -0.920665 H 1.111778 -2.592979 -0.248792 H 0.297770 -1.172048 1.879120 H -0.046465 0.534701 1.561334 Rotational constants (GHz): 2.2083400 1.0542400 0.8631700 Vibrational harmonic frequencies (cm-1): i523.6088 43.8726 72.1297 107.3513 199.5967 235.9308 258.3328 276.1436 298.5196 408.0264 435.3469 482.1872 507.9822 555.2935 671.5350 682.6721 786.8076 814.2440 895.1341 905.0640 915.9336 945.8080 986.9054 1021.9956 1050.7495 1094.8791 1151.4547 1213.4470 1286.5912 1304.0466 1335.1159 1381.9054 1403.3497 1421.1129 1424.6503 1487.3182 1497.4100 1499.3176 1543.0040 1774.2791 3064.1689 3122.7005 3138.3684 3157.3851 3181.2109 3193.3920 3218.7296 3281.2296 Zero-point correction (Hartree): 0.136081 TS.isoprene1NO32O.epoxy.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73863969 Electronic state : 2-A Cartesian coordinates (Angs): C -3.048831 -1.043438 0.413574 C -2.410348 0.157323 0.375636 C -1.006109 0.383880 -0.099121 O -1.709118 0.549113 -1.269182 C -0.346854 1.642230 0.430250 C -0.112242 -0.849147 -0.075061 O 1.134997 -0.592090 -0.736520 N 2.187176 -0.204349 0.077633 O 2.017911 -0.205298 1.264332 O 3.163301 0.080542 -0.539124 H -4.070376 -1.106201 0.757619 H -2.578162 -1.958773 0.088280 H -2.927940 1.055244 0.680260 H -0.007839 1.506895 1.456001 H -1.057708 2.464372 0.382372 H 0.509025 1.901899 -0.193129 H 0.067094 -1.200519 0.937518 H -0.554747 -1.635687 -0.680078 Rotational constants (GHz): 3.0485100 0.7626000 0.7450900 Vibrational harmonic frequencies (cm-1): i539.6340 43.2958 67.0414 103.2409 177.6225 207.9664 257.7807 279.9859 305.2792 391.4266 431.7624 457.5149 502.6867 552.8526 675.7803 691.5607 772.3706 815.9603 886.7657 891.4904 921.0442 956.5976 986.8233 1022.7340 1048.7466 1088.3052 1158.4808 1224.9425 1286.6699 1314.4248 1332.0309 1382.4485 1406.3051 1413.6265 1431.3825 1476.3909 1486.9322 1507.0832 1541.1113 1762.3936 3072.8453 3121.6641 3146.7359 3163.9032 3180.8314 3187.8087 3222.5021 3280.6383 Zero-point correction (Hartree): 0.135865 TS.isoprene1NO32O.epoxy.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73941101 Electronic state : 2-A Cartesian coordinates (Angs): C 2.687094 -1.618038 -0.062726 C 2.513355 -0.272823 -0.170625 C 1.212685 0.459748 -0.027837 O 1.659810 0.462136 1.270747 C 1.163905 1.819310 -0.697998 C -0.027527 -0.383780 -0.269489 O -1.133840 0.432257 0.141270 N -2.362463 -0.186147 0.027044 O -2.379310 -1.307202 -0.399105 O -3.268927 0.501130 0.375600 H 3.672536 -2.047411 -0.164811 H 1.871044 -2.292689 0.146367 H 3.363688 0.368971 -0.349324 H 0.985686 1.717116 -1.768648 H 2.106775 2.337447 -0.536802 H 0.360976 2.412618 -0.265513 H -0.133766 -0.641135 -1.323429 H -0.008638 -1.284963 0.336794 Rotational constants (GHz): 2.7444600 0.7464000 0.6524100 Vibrational harmonic frequencies (cm-1): i539.6315 49.8269 63.7930 119.3009 154.1255 183.1829 208.9917 253.6825 288.1943 379.3514 394.7182 451.0142 511.9780 552.1982 649.0453 730.9661 817.8443 823.5327 887.8912 898.8028 949.3560 965.6891 988.0393 1028.7585 1046.7770 1102.2140 1158.9317 1220.9548 1281.2234 1305.9365 1320.8879 1383.7760 1407.6679 1420.9493 1437.6613 1485.5724 1501.0008 1508.2705 1541.6666 1760.0808 3073.9083 3094.9053 3151.4833 3164.5950 3168.7790 3187.6501 3223.0499 3282.1967 Zero-point correction (Hartree): 0.135734 TS.isoprene1NO32O.epoxy.ptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73998490 Electronic state : 2-A Cartesian coordinates (Angs): C 2.414053 -1.620728 -0.204742 C 2.082094 -0.365461 -0.611000 C 1.072367 0.531224 0.040960 O 2.215543 0.899381 0.707772 C 0.476365 1.586516 -0.868571 C 0.065938 -0.122784 0.974084 O -0.921130 -0.869965 0.249512 N -2.116512 -0.216850 -0.013930 O -2.857384 -0.869674 -0.677267 O -2.273963 0.881913 0.435483 H 3.171234 -2.180317 -0.733196 H 1.950015 -2.095436 0.646086 H 2.583567 0.076632 -1.459562 H -0.271065 1.154984 -1.534807 H 1.266483 2.034335 -1.467983 H 0.001685 2.363902 -0.271560 H 0.552542 -0.853223 1.613734 H -0.408305 0.631237 1.596412 Rotational constants (GHz): 2.5776000 0.8616100 0.7564900 Vibrational harmonic frequencies (cm-1): i512.6059 42.6448 68.7267 92.8491 177.7445 213.0396 252.2770 263.7384 343.2027 395.3053 418.3846 459.1825 518.3266 545.4563 681.4745 687.8014 744.4599 815.0888 885.7298 887.2981 921.9603 976.1372 980.9996 1015.0800 1067.8280 1079.1667 1156.2159 1227.4003 1282.4776 1296.1793 1329.9556 1375.9510 1407.1516 1419.2079 1428.9144 1488.1148 1490.1957 1500.0317 1543.1552 1764.2104 3070.1482 3130.2775 3146.1257 3158.1977 3180.4602 3187.2823 3223.7047 3279.5473 Zero-point correction (Hartree): 0.135822 TS.isoprene1NO32O.epoxy.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74023939 Electronic state : 2-A Cartesian coordinates (Angs): C -1.448057 2.008496 -0.167242 C -1.622754 0.748036 -0.638219 C -1.160304 -0.515417 0.029727 O -2.391515 -0.370198 0.623127 C -1.026060 -1.707325 -0.898895 C -0.055450 -0.454923 1.078833 O 1.236117 -0.823951 0.574490 N 1.950297 0.189240 -0.038833 O 2.951662 -0.194721 -0.554153 O 1.509590 1.302227 0.021596 H -1.857566 2.851245 -0.704080 H -0.904719 2.213149 0.742031 H -2.193026 0.583449 -1.541259 H -0.137792 -1.624498 -1.523670 H -1.909732 -1.769895 -1.530458 H -0.949945 -2.623894 -0.313670 H -0.009234 0.501943 1.588509 H -0.261138 -1.236245 1.808727 Rotational constants (GHz): 2.2528500 1.0042100 0.8295200 Vibrational harmonic frequencies (cm-1): i469.4541 18.8203 64.8778 110.0525 189.7078 221.6465 232.9861 275.9277 349.4203 393.3651 425.1678 429.1245 515.2570 544.7766 676.0733 695.5551 740.4786 820.0494 885.3885 902.5926 930.9359 974.1020 976.4425 1011.2639 1053.7058 1089.5987 1162.5925 1226.3869 1280.0824 1304.5147 1330.9250 1380.3434 1406.4778 1420.8173 1426.3687 1480.5004 1491.5852 1497.6073 1547.5774 1760.3847 3070.8609 3116.8270 3145.3733 3161.0164 3183.9857 3190.8428 3222.1940 3286.2813 Zero-point correction (Hartree): 0.135826 TS.isoprene1NO32O.epoxy.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74093903 Electronic state : 2-A Cartesian coordinates (Angs): C -1.736112 1.996908 -0.335038 C -2.032478 0.684329 -0.534113 C -1.332241 -0.473917 0.108655 O -2.333045 -0.241549 1.020038 C -1.423708 -1.786145 -0.642044 C 0.042325 -0.212474 0.700347 O 0.947792 -0.113519 -0.407987 N 2.268350 0.072207 -0.046740 O 3.005078 0.142643 -0.978854 O 2.514731 0.141980 1.124101 H -2.310632 2.766159 -0.828827 H -0.937674 2.314473 0.318230 H -2.851620 0.405285 -1.180473 H -0.720175 -1.807159 -1.472869 H -2.435463 -1.924198 -1.017603 H -1.192429 -2.607877 0.036077 H 0.056240 0.703561 1.284746 H 0.330142 -1.044341 1.342673 Rotational constants (GHz): 2.4660000 0.7754600 0.7239100 Vibrational harmonic frequencies (cm-1): i512.1393 47.8504 53.6505 122.9221 146.7726 180.4695 227.4709 251.9564 319.2743 392.5233 397.2519 419.4788 523.7074 549.1157 645.9822 734.1933 786.6419 821.6114 888.0525 901.2789 952.9854 975.8883 988.1783 1020.0391 1065.7265 1096.2049 1160.1502 1218.4722 1259.8839 1289.4611 1320.6275 1377.4426 1407.2324 1426.7608 1429.3831 1490.6682 1498.8053 1515.4595 1546.1445 1760.5614 3071.3012 3099.2352 3146.4012 3162.6728 3163.9206 3186.6041 3226.5894 3281.8347 Zero-point correction (Hartree): 0.135662 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- TS.isoprene1NO32O.epoxy.mtpt 1.345e+42 0.09 0.09 1.147e+42 30.4 TS.isoprene1NO32O.epoxy.mttt 1.651e+42 0.31 0.31 9.774e+41 25.9 TS.isoprene1NO32O.epoxy.mmpt 7.852e+41 0.00 0.00 7.852e+41 20.8 TS.isoprene1NO32O.epoxy.mptt 1.479e+42 1.03 1.03 2.584e+41 6.84 TS.isoprene1NO32O.epoxy.mtmt 1.073e+42 0.95 0.95 2.164e+41 5.73 TS.isoprene1NO32O.epoxy.mmtt 1.345e+42 1.23 1.23 1.688e+41 4.47 TS.isoprene1NO32O.epoxy.mmmt 1.050e+42 1.42 1.42 9.491e+40 2.51 TS.isoprene1NO32O.epoxy.mppt 8.082e+41 1.59 1.59 5.481e+40 1.45 TS.isoprene1NO32O.epoxy.mpmt 2.110e+42 2.21 2.21 5.091e+40 1.35 TS.isoprene1NO32O.epoxy.mpmp 1.220e+42 2.33 2.33 2.368e+40 0.627 Total 3.777e+42 100 TS.isoprene1NO32O.epoxy.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73938181 Electronic state : 2-A Cartesian coordinates (Angs): C 1.871475 1.943447 0.167633 C 0.949850 1.022555 -0.214919 C 1.146415 -0.458931 -0.097414 O 1.592484 -0.261312 -1.380853 C 2.184037 -0.970422 0.882893 C -0.114907 -1.315595 -0.005912 O -1.259624 -0.743957 -0.643170 N -1.996706 0.115904 0.154759 O -2.922498 0.598325 -0.415884 O -1.637316 0.279530 1.287026 H 1.683499 2.996795 0.022805 H 2.811491 1.658032 0.614986 H 0.038062 1.343166 -0.695574 H 1.883327 -0.766453 1.910374 H 3.147691 -0.509507 0.683785 H 2.300383 -2.048367 0.760680 H 0.058235 -2.227347 -0.575839 H -0.351337 -1.564659 1.024838 Rotational constants (GHz): 2.3025000 0.9359100 0.8530400 Vibrational harmonic frequencies (cm-1): i497.8513 41.9366 71.0680 94.2246 177.8279 195.4724 250.3598 291.0910 343.5295 356.0113 432.1767 433.3373 553.2154 559.4066 678.0668 705.9985 737.6530 820.4845 901.5865 903.4755 926.0243 952.8599 984.5021 1004.8232 1052.0424 1093.2922 1168.0068 1210.0775 1291.0954 1316.6751 1332.0428 1377.2236 1405.2636 1418.7560 1433.9051 1476.0795 1488.3309 1501.5681 1543.4476 1760.0831 3067.8181 3108.3045 3135.6104 3168.7255 3171.1987 3186.3654 3235.3741 3282.9407 Zero-point correction (Hartree): 0.135868 TS.isoprene1NO32O.epoxy.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96596659 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86610622 T1 diagnostic: 0.027751 E(MP2/Aug-CC-pVTZ) (Hartree): -549.82264609 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83907312 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84460788 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85577381 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86983107 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84475091 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74157429 Electronic state : 2-A Cartesian coordinates (Angs): C -2.735131 -1.432456 -0.035596 C -1.498922 -0.969549 0.290020 C -1.016488 0.427155 0.023080 O -0.613464 -0.206096 -1.123596 C -2.026470 1.540473 -0.143534 C 0.132839 0.861613 0.932374 O 1.144625 -0.136980 0.998342 N 2.035743 -0.131584 -0.079172 O 2.674614 -1.131235 -0.143615 O 2.084767 0.850049 -0.756598 H -3.005941 -2.457023 0.171735 H -3.469151 -0.808878 -0.522862 H -0.768867 -1.626483 0.739694 H -2.448103 1.836240 0.817583 H -2.829499 1.233785 -0.807945 H -1.534151 2.403967 -0.590974 H 0.553989 1.804558 0.591414 H -0.207793 0.965591 1.961241 Rotational constants (GHz): 2.5629900 0.9203600 0.8177300 Vibrational harmonic frequencies (cm-1): i514.5407 57.1471 68.8786 110.5262 158.6453 190.6427 234.7628 302.5641 338.9977 376.7860 411.1408 441.0067 549.2812 562.5270 678.1226 688.8333 751.0863 815.0246 884.3663 892.4791 914.2485 953.0745 986.1626 999.6315 1057.8901 1099.4032 1169.0007 1214.8299 1288.2531 1315.5329 1317.7802 1379.6076 1407.5138 1419.4235 1434.0898 1479.8920 1489.3098 1498.6789 1543.2397 1778.5375 3070.5800 3107.4681 3138.5259 3163.0179 3169.8522 3186.0004 3229.6421 3281.7597 Zero-point correction (Hartree): 0.135792 TS.isoprene1NO32O.epoxy.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73946374 Electronic state : 2-A Cartesian coordinates (Angs): C 2.913290 -1.315251 -0.579673 C 1.632906 -0.962855 -0.285764 C 1.220893 0.413450 0.146463 O 1.450630 -0.168924 1.365269 C 2.121178 1.582666 -0.204595 C -0.230988 0.790220 -0.116746 O -1.037880 -0.374725 0.072957 N -2.392587 -0.152439 -0.061137 O -3.046617 -1.134660 0.092004 O -2.748171 0.965136 -0.311721 H 3.148535 -2.331899 -0.857354 H 3.727268 -0.608055 -0.530400 H 0.843925 -1.697990 -0.312058 H 2.122820 1.772605 -1.277652 H 3.135422 1.383828 0.130295 H 1.772059 2.479029 0.308829 H -0.530480 1.561272 0.592378 H -0.358805 1.164285 -1.132269 Rotational constants (GHz): 2.8755900 0.7322700 0.6462700 Vibrational harmonic frequencies (cm-1): i508.8845 49.3125 67.6327 126.2710 152.5911 179.1441 202.3746 264.4019 300.1290 347.8319 386.1008 426.3538 550.5054 566.0257 637.6931 735.8799 795.0577 821.2431 895.9076 907.5998 948.6902 970.9241 984.0148 998.8687 1057.7650 1107.4022 1167.0231 1211.2450 1289.7204 1300.2811 1325.3559 1373.0313 1409.0554 1422.6391 1437.3555 1486.0284 1500.6537 1505.3969 1543.2651 1759.5958 3071.2109 3088.4813 3137.8658 3146.1571 3171.1889 3185.4143 3246.3803 3281.8835 Zero-point correction (Hartree): 0.135640 TS.isoprene1NO32O.epoxy.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73768688 Electronic state : 2-A Cartesian coordinates (Angs): C -3.455027 0.150954 -0.024913 C -2.289320 -0.362669 0.445688 C -0.917577 0.068809 0.009299 O -1.159941 -0.965110 -0.859239 C -0.740126 1.431913 -0.621834 C 0.104328 -0.227491 1.112388 O 1.373428 0.411211 0.934139 N 2.154824 -0.120167 -0.080686 O 1.714333 -1.056374 -0.680501 O 3.189993 0.451803 -0.217725 H -4.401725 -0.232692 0.325089 H -3.474460 0.931896 -0.769471 H -2.307356 -1.164569 1.171243 H -0.732045 2.218570 0.132243 H -1.532365 1.619832 -1.340725 H 0.207011 1.462815 -1.159659 H -0.227836 0.208090 2.053248 H 0.228834 -1.304116 1.215678 Rotational constants (GHz): 3.4464100 0.7744800 0.7529100 Vibrational harmonic frequencies (cm-1): i544.4872 39.7782 66.1126 93.4264 166.7216 193.5502 236.1741 306.0296 348.7893 374.7824 387.6948 427.6533 530.9688 564.7127 659.5303 712.2991 771.7766 822.1732 867.6299 891.3759 927.1988 956.4864 983.9943 1011.7593 1056.9367 1092.4459 1151.0737 1229.8918 1281.3193 1297.5820 1353.7488 1373.0354 1405.6730 1422.0370 1425.6716 1476.1647 1480.8897 1500.5746 1544.6991 1765.8837 3077.1493 3099.1664 3145.0251 3160.6576 3173.4896 3186.5899 3209.6960 3282.6352 Zero-point correction (Hartree): 0.135625 TS.isoprene1NO32O.epoxy.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73787745 Electronic state : 2-A Cartesian coordinates (Angs): C -3.380086 -0.559458 -0.139725 C -2.103770 -0.731940 0.295144 C -0.995410 0.253113 0.070550 O -0.844110 -0.555749 -1.030280 C -1.344451 1.696801 -0.221862 C 0.126698 0.107697 1.089932 O 1.325895 0.693957 0.571818 N 2.198597 -0.182300 -0.077468 O 3.059871 0.393120 -0.661728 O 2.016349 -1.355480 0.044225 H -4.123127 -1.324993 0.026707 H -3.682783 0.328184 -0.674000 H -1.822652 -1.643278 0.803074 H -1.746241 2.187638 0.664810 H -2.069133 1.755714 -1.029451 H -0.444823 2.224546 -0.535767 H -0.085927 0.678994 1.992481 H 0.302579 -0.934760 1.337905 Rotational constants (GHz): 3.0896900 0.7889300 0.7259900 Vibrational harmonic frequencies (cm-1): i519.3068 32.3347 61.7023 75.5255 162.9172 181.2071 245.9125 294.6419 311.9057 382.2033 415.0418 440.6315 531.0683 567.2634 664.1851 684.7867 785.9968 813.0132 889.2358 896.4078 915.4152 942.9420 979.0377 1027.0262 1061.4552 1082.0391 1139.5270 1230.9083 1279.3472 1293.0825 1358.3324 1376.2218 1407.8643 1422.5791 1428.8006 1476.4654 1489.0373 1501.8082 1542.2666 1775.3654 3073.9421 3106.8911 3146.4205 3169.0707 3176.7257 3185.6409 3219.1303 3282.7644 Zero-point correction (Hartree): 0.135610 TS.isoprene1NO32O.epoxy.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73922180 Electronic state : 2-A Cartesian coordinates (Angs): C 3.402023 0.557660 -0.300250 C 2.335669 -0.254475 -0.525296 C 0.997289 -0.106123 0.136103 O 1.620046 -0.973625 1.001962 C 0.613302 1.233849 0.723968 C -0.096064 -0.757325 -0.702658 O -1.305560 -0.917968 0.050459 N -2.250814 0.084984 -0.096582 O -2.032756 0.959863 -0.886566 O -3.196450 -0.069171 0.607759 H 4.344198 0.371920 -0.793811 H 3.348200 1.391319 0.382911 H 2.431522 -1.095908 -1.197126 H 0.355926 1.949339 -0.055411 H 1.426924 1.621513 1.330837 H -0.247979 1.106247 1.380212 H -0.294686 -0.195515 -1.611355 H 0.196039 -1.778109 -0.940293 Rotational constants (GHz): 3.4058400 0.7349100 0.7042500 Vibrational harmonic frequencies (cm-1): i529.1660 51.8114 66.6660 103.2392 182.8506 210.9314 258.7235 290.4198 328.7039 375.3182 419.0884 448.7726 534.4246 567.1749 669.8733 690.9061 778.3218 816.3461 888.5604 894.5232 919.3110 955.3068 978.2967 1021.7448 1059.5484 1078.4952 1146.8817 1234.2665 1283.1431 1293.5103 1360.6604 1373.6632 1406.5824 1423.6711 1428.7733 1476.1035 1486.3681 1507.1886 1543.7301 1762.5547 3077.0645 3112.5175 3146.4689 3171.4893 3176.2394 3187.7458 3215.3168 3284.4354 Zero-point correction (Hartree): 0.135979 TS.isoprene1NO32O.epoxy.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73977900 Electronic state : 2-A Cartesian coordinates (Angs): C 3.578496 -0.453091 -0.255381 C 2.286631 -0.796340 -0.008565 C 1.142991 0.174857 0.029405 O 1.517293 0.164426 1.350822 C 1.282550 1.500437 -0.687755 C -0.177276 -0.528393 -0.243981 O -1.201528 0.388470 0.164654 N -2.485341 -0.088102 -0.007179 O -3.323496 0.682875 0.337130 O -2.608538 -1.187461 -0.470684 H 4.355460 -1.202549 -0.235560 H 3.868585 0.566653 -0.456563 H 2.033833 -1.822983 0.214638 H 1.213195 1.367337 -1.767522 H 2.232675 1.965489 -0.440192 H 0.485680 2.168085 -0.365792 H -0.292667 -0.757291 -1.303377 H -0.249575 -1.439327 0.346901 Rotational constants (GHz): 3.6172300 0.6517000 0.6158500 Vibrational harmonic frequencies (cm-1): i527.3727 53.3614 60.8298 110.3897 149.6918 164.5121 220.9152 269.9138 286.4005 372.1285 389.0002 424.7518 533.8163 568.6322 641.7368 731.4162 818.3994 823.1151 892.9715 896.6396 944.9925 965.2211 979.6607 1026.4677 1061.7716 1088.4445 1150.3444 1233.4675 1260.6059 1293.6747 1352.5329 1369.8812 1410.7079 1424.0137 1434.7259 1485.5611 1496.9325 1507.1624 1542.8782 1760.2924 3078.5757 3090.0259 3152.8992 3155.2113 3172.8521 3188.5224 3219.2788 3285.2674 Zero-point correction (Hartree): 0.135643 TS.isoprene1NO32O.epoxy.mtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74015014 Electronic state : 2-A Cartesian coordinates (Angs): C 2.885684 1.192660 0.552508 C 1.989394 0.707811 -0.348153 C 1.036730 -0.419879 -0.079602 O 2.111727 -1.108939 -0.586452 C 0.661558 -0.729650 1.352837 C -0.138241 -0.445956 -1.049012 O -1.095530 0.577582 -0.743361 N -2.174122 0.196781 0.041679 O -2.280588 -0.958691 0.337427 O -2.881194 1.111521 0.321574 H 3.557089 1.992465 0.278105 H 2.963687 0.791654 1.551304 H 1.955107 1.115360 -1.348270 H -0.011358 0.026893 1.757551 H 1.553002 -0.778751 1.972398 H 0.161990 -1.696409 1.394661 H 0.206504 -0.207178 -2.052651 H -0.613233 -1.423201 -1.049815 Rotational constants (GHz): 2.7773300 0.7857300 0.7522700 Vibrational harmonic frequencies (cm-1): i505.5148 46.2643 63.3544 97.2211 167.2518 219.0283 259.8716 267.1844 323.2266 406.4366 428.9598 455.6948 521.6068 550.4425 677.1214 688.3310 740.8964 815.2823 889.0510 893.0519 922.3409 973.7945 978.8512 1014.0767 1059.9891 1079.9853 1156.4270 1240.6653 1268.3625 1293.2515 1358.6333 1364.8234 1408.1171 1420.1178 1425.3425 1485.6479 1490.6543 1501.9774 1540.1459 1764.5342 3075.8869 3118.0537 3148.4440 3168.9613 3178.9053 3188.4579 3221.5499 3285.6505 Zero-point correction (Hartree): 0.135879 TS.isoprene1NO32O.epoxy.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96573971 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86596998 T1 diagnostic: 0.027569 E(MP2/Aug-CC-pVTZ) (Hartree): -549.82262247 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83925014 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84404827 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85552124 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86964033 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84515774 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74143083 Electronic state : 2-A Cartesian coordinates (Angs): C 2.304827 1.588069 0.471465 C 1.495597 0.866455 -0.346100 C 1.025323 -0.527390 -0.052566 O 2.179353 -0.805865 -0.746008 C 0.984078 -0.991572 1.388001 C -0.187144 -0.983790 -0.861096 O -1.426442 -0.931708 -0.141114 N -1.971955 0.330496 -0.004317 O -1.414358 1.241194 -0.550807 O -2.960439 0.343752 0.657248 H 2.623768 2.579918 0.187962 H 2.656646 1.197193 1.414071 H 1.175248 1.270464 -1.294494 H 0.204042 -0.477405 1.948838 H 1.946017 -0.816874 1.862365 H 0.779371 -2.061859 1.419333 H -0.266457 -0.445835 -1.802678 H -0.075953 -2.048685 -1.057948 Rotational constants (GHz): 2.3845300 0.9280100 0.8314800 Vibrational harmonic frequencies (cm-1): i478.1432 33.1334 65.2125 102.4827 166.9846 199.7436 260.2670 275.4976 338.4404 393.9863 422.1979 433.2595 522.7696 553.5793 671.0896 703.2940 746.0127 822.0642 889.9388 900.2512 931.8818 971.7366 984.8520 1005.4961 1058.6414 1081.5356 1164.4407 1236.5900 1274.7979 1294.7124 1350.2342 1367.9825 1407.8742 1418.1661 1426.2111 1482.1921 1486.0843 1498.8918 1542.0630 1760.3155 3072.7762 3109.6038 3141.4234 3168.5628 3169.4240 3185.9505 3234.0626 3282.2695 Zero-point correction (Hartree): 0.135799 TS.isoprene1NO32O.epoxy.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74093567 Electronic state : 2-A Cartesian coordinates (Angs): C 2.947428 1.289986 -0.471837 C 1.854303 0.539276 -0.773060 C 1.195678 -0.418405 0.174057 O 2.095676 -1.251901 -0.444418 C 1.379108 -0.224543 1.662618 C -0.233406 -0.760205 -0.219744 O -1.036966 0.357845 0.183827 N -2.388219 0.202894 -0.061168 O -2.740823 -0.820633 -0.574912 O -3.038112 1.139168 0.281686 H 3.384348 1.941525 -1.213653 H 3.415263 1.248963 0.499793 H 1.422808 0.582157 -1.762728 H 0.799304 0.625320 2.019015 H 2.429324 -0.077326 1.899616 H 1.041324 -1.121509 2.182306 H -0.308603 -0.911024 -1.294872 H -0.563106 -1.660848 0.297028 Rotational constants (GHz): 2.8643600 0.6950700 0.6671900 Vibrational harmonic frequencies (cm-1): i504.2687 49.9697 57.9234 108.3867 141.5302 182.3697 223.6014 260.5881 293.3291 384.5010 411.3179 424.8004 529.2200 550.4781 646.0955 735.7871 779.5210 821.4251 893.0732 902.1228 952.8273 974.7560 984.3936 1021.0684 1061.9976 1095.6766 1160.2431 1236.4969 1240.8957 1292.8641 1352.4645 1361.3342 1412.1473 1421.6052 1431.3304 1489.6631 1493.9362 1519.8417 1541.0087 1761.5694 3075.9708 3094.6397 3146.4240 3155.9595 3172.3506 3188.0328 3221.8558 3285.1310 Zero-point correction (Hartree): 0.135648 ################################################################################# Z-4-NO3-isoprene-1-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- isoprene4NO31OZ.cpmt 7.785e+42 0.00 0.00 1.557e+43 38 isoprene4NO31OZ.lpmc 3.845e+42 0.03 0.03 7.273e+42 17.8 isoprene4NO31OZ.ppmt 3.013e+42 0.04 0.04 5.614e+42 13.7 isoprene4NO31OZ.tcpt 5.940e+42 0.56 0.56 4.633e+42 11.3 isoprene4NO31OZ.tptc 2.100e+43 1.61 1.61 2.793e+42 6.82 isoprene4NO31OZ.tctt 5.400e+42 1.09 1.09 1.700e+42 4.15 isoprene4NO31OZ.lcmc 5.196e+42 1.30 1.30 1.166e+42 2.85 isoprene4NO31OZ.cctt 5.022e+42 1.54 1.54 7.492e+41 1.83 isoprene4NO31OZ.lmpc 2.498e+42 1.27 1.27 5.885e+41 1.44 isoprene4NO31OZ.lmmt 1.080e+43 2.41 2.41 3.718e+41 0.908 isoprene4NO31OZ.lmtt 9.659e+42 2.39 2.39 3.401e+41 0.831 isoprene4NO31OZ.lptt 1.306e+43 3.42 3.42 8.125e+40 0.198 isoprene4NO31OZ.lppc 1.059e+43 3.52 3.52 5.537e+40 0.135 isoprene4NO31OZ.ccpt 1.595e+42 6.63 6.63 4.362e+37 0.000107 Total 4.094e+43 100 isoprene4NO31OZ.ccpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74061885 Electronic state : 2-A Cartesian coordinates (Angs): O 0.011602 -1.585095 -0.753300 C 1.175575 -1.359311 -0.093658 C 1.720371 0.049849 -0.004972 C 1.081679 1.209607 -0.112953 C -0.328218 1.678051 -0.316605 O -1.354738 0.773230 -0.719714 N -1.818503 -0.052000 0.277793 O -2.742769 -0.720434 -0.052817 O -1.259101 -0.005108 1.341084 H 0.968708 -1.709570 0.938564 H 1.963874 -2.034968 -0.457120 C 3.199402 0.033989 0.281514 H 1.709596 2.090238 0.005651 H -0.652469 2.196696 0.587782 H -0.339245 2.399221 -1.133658 H 3.587932 1.035658 0.446560 H 3.409534 -0.565641 1.170589 H 3.748791 -0.421483 -0.544892 Rotational constants (GHz): 2.4115400 0.9876700 0.8246500 Vibrational harmonic frequencies (cm-1): 54.3422 57.8920 110.9253 136.9505 184.9286 215.8412 239.5028 252.9576 352.9073 360.7587 419.0932 486.1779 613.4315 671.2360 719.7890 730.5072 816.3749 826.0765 842.6341 926.7222 957.7969 1033.3508 1047.7542 1065.1054 1086.5981 1138.1662 1174.5417 1187.7928 1331.7590 1342.4279 1379.0353 1381.1804 1408.4489 1416.3019 1441.1288 1481.5322 1485.0362 1498.1254 1760.1784 1790.5788 2904.1076 2989.2608 3050.3515 3075.1169 3101.4025 3121.7214 3134.9627 3157.2871 Zero-point correction (Hartree): 0.136599 isoprene4NO31OZ.cctt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74845686 Electronic state : 2-A Cartesian coordinates (Angs): O -0.449443 1.480079 0.970945 C -1.514994 1.264432 0.145731 C -1.971204 -0.160280 -0.060251 C -1.182723 -1.219833 0.083767 C 0.275519 -1.183896 0.433683 O 0.896192 -0.292396 -0.520882 N 2.207342 0.021207 -0.233457 O 2.672668 0.825141 -0.980134 O 2.722163 -0.535528 0.695133 H -2.342624 1.858561 0.572747 H -1.322823 1.752004 -0.824072 C -3.402877 -0.283494 -0.488173 H -1.602607 -2.202289 -0.093410 H 0.457033 -0.803179 1.434646 H 0.731379 -2.166564 0.335155 H -3.669072 -1.315593 -0.702640 H -4.070493 0.096386 0.288114 H -3.587158 0.312290 -1.385379 Rotational constants (GHz): 2.8063800 0.7719800 0.6961300 Vibrational harmonic frequencies (cm-1): 40.4657 57.3741 74.0730 103.5221 168.0895 183.2820 253.8886 276.5898 318.9323 328.8170 386.0806 505.0430 583.4154 613.1859 638.6831 770.6898 817.1264 824.2848 864.2882 956.4442 966.8050 1044.8625 1055.9525 1068.5634 1091.2183 1113.9616 1177.0005 1209.2679 1283.1044 1343.9930 1363.0220 1374.7100 1414.9117 1416.4004 1438.9043 1484.1659 1492.5832 1514.4787 1753.8806 1767.6167 2948.0530 2974.5353 3051.0660 3102.1547 3110.8152 3155.4070 3164.9760 3189.5890 Zero-point correction (Hartree): 0.136317 isoprene4NO31OZ.cpmt ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97178777 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87493617 T1 diagnostic: 0.020781 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83953506 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85833263 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84509057 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86229122 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87252646 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86593432 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75077243 Electronic state : 2-A Cartesian coordinates (Angs): O 1.594638 1.936688 0.322767 C 1.869923 0.894920 -0.513933 C 1.612145 -0.503312 -0.003993 C 0.610703 -0.813250 0.811789 C -0.420904 0.122277 1.352591 O -1.743429 -0.285678 0.925305 N -2.025881 0.006295 -0.392189 O -3.065997 -0.440994 -0.761402 O -1.230399 0.664659 -1.004746 H 1.381969 1.036073 -1.490507 H 2.949983 1.009298 -0.725881 C 2.546900 -1.540770 -0.549452 H 0.478414 -1.850905 1.101137 H -0.507021 0.043730 2.434776 H -0.258721 1.160387 1.085084 H 2.249301 -2.544103 -0.254717 H 2.569963 -1.494372 -1.640774 H 3.566165 -1.360773 -0.201209 Rotational constants (GHz): 2.1865500 0.8317500 0.7749200 Vibrational harmonic frequencies (cm-1): 19.7717 65.2605 94.0718 99.9034 150.3327 181.9522 221.9102 284.4862 353.6931 388.3403 412.5468 498.7402 570.2198 646.1609 667.7063 698.6129 821.1735 829.3447 876.5956 936.5830 973.4324 1024.4257 1047.9250 1062.5535 1079.7170 1115.2425 1173.6974 1218.3689 1299.7260 1329.2485 1353.8638 1366.3603 1393.2389 1415.6290 1422.6954 1485.4451 1491.8652 1495.2752 1752.4856 1772.5528 2928.5973 2989.0947 3051.9471 3104.0245 3113.7766 3156.0857 3163.6727 3179.0995 Zero-point correction (Hartree): 0.136183 isoprene4NO31OZ.lcmc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74883625 Electronic state : 2-A Cartesian coordinates (Angs): O -1.295733 1.993179 0.265260 C -1.661228 0.977635 -0.569837 C -1.571816 -0.434928 -0.035929 C -0.683544 -0.827427 0.871253 C 0.399803 0.032519 1.457162 O 1.163695 0.713111 0.436522 N 1.938832 -0.126462 -0.335981 O 2.046885 -1.268616 0.012443 O 2.422814 0.417235 -1.280394 H -2.694291 1.191186 -0.892854 H -1.077998 1.080379 -1.501370 C -2.557499 -1.383574 -0.649696 H -0.689618 -1.863158 1.187617 H 0.009069 0.866387 2.032122 H 1.077031 -0.553857 2.071049 H -2.409739 -2.400034 -0.293396 H -3.580228 -1.075949 -0.421414 H -2.461636 -1.384336 -1.738245 Rotational constants (GHz): 2.0019600 0.9410000 0.8330900 Vibrational harmonic frequencies (cm-1): 37.1637 58.6323 74.3563 88.0881 172.9851 197.3430 229.2184 302.1364 340.0484 371.1814 400.4019 498.5355 581.6364 601.5022 670.3511 727.7365 813.5073 823.8398 876.1920 934.1803 955.3981 1016.0906 1044.8265 1064.9590 1092.2718 1111.8580 1172.4212 1209.0689 1308.2313 1342.1968 1365.0112 1378.5046 1415.1372 1415.6833 1426.7927 1484.7964 1487.2967 1492.3637 1751.9971 1767.2938 2952.0902 2967.5081 3050.6884 3101.5437 3129.1985 3157.0808 3178.9581 3195.3724 Zero-point correction (Hartree): 0.136311 isoprene4NO31OZ.lmmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74870954 Electronic state : 2-A Cartesian coordinates (Angs): O -2.748950 -1.385372 -0.413975 C -2.148139 -0.813325 0.681826 C -1.634168 0.518385 0.124719 C -0.493789 0.569273 -0.557225 C 0.358663 -0.625324 -0.853826 O 1.372123 -0.858432 0.153961 N 2.408121 0.051113 0.145004 O 3.198085 -0.125304 1.017630 O 2.405319 0.890422 -0.713369 H -2.881142 -0.601040 1.467199 H -1.330165 -1.417039 1.084853 C -2.524858 1.697489 0.344448 H -0.144283 1.524104 -0.930304 H -0.211546 -1.549595 -0.823906 H 0.841866 -0.536025 -1.823351 H -2.141627 2.584202 -0.155296 H -3.523667 1.480320 -0.038555 H -2.625147 1.907782 1.410713 Rotational constants (GHz): 2.6971400 0.6746500 0.6158200 Vibrational harmonic frequencies (cm-1): 15.0129 69.5940 77.9217 97.3034 167.4345 195.4748 219.1241 275.4242 348.6876 403.7596 433.0034 546.7774 559.7893 646.6097 719.4431 783.3848 821.9911 900.6195 935.0912 950.7679 961.8444 1020.2446 1059.4793 1069.7758 1095.3206 1134.2202 1183.3847 1239.6737 1308.9469 1309.2120 1342.0177 1378.0920 1413.6249 1420.9921 1481.9061 1489.5911 1500.7887 1547.5639 1750.0036 1756.9644 3022.4438 3058.2285 3075.4313 3116.0033 3123.9019 3155.6356 3175.3660 3196.7827 Zero-point correction (Hartree): 0.137954 isoprene4NO31OZ.lmpc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75050796 Electronic state : 2-A Cartesian coordinates (Angs): O 2.334328 -1.616494 0.164301 C 1.874411 -0.752259 -0.803370 C 1.585920 0.522947 -0.007393 C 0.551485 0.574968 0.825128 C -0.394916 -0.546064 1.097324 O -1.768034 -0.116045 0.973601 N -2.203525 0.041881 -0.327547 O -1.469497 -0.307878 -1.209797 O -3.294243 0.511872 -0.403262 H 2.649465 -0.536088 -1.544961 H 0.964086 -1.109205 -1.293782 C 2.568028 1.636642 -0.176245 H 0.364395 1.488181 1.381018 H -0.217924 -1.419141 0.476705 H -0.351488 -0.847041 2.142832 H 2.320953 2.485340 0.457795 H 3.570963 1.288440 0.077749 H 2.594225 1.967307 -1.215936 Rotational constants (GHz): 2.5063300 0.7329300 0.7033300 Vibrational harmonic frequencies (cm-1): 62.5243 69.0962 82.9131 93.8094 176.5946 200.2680 241.3546 262.8980 348.1321 386.4445 444.0014 522.6725 556.6819 648.6934 699.2381 799.1672 822.6848 867.6622 934.7139 953.0948 986.1498 1039.0081 1056.5621 1070.2420 1098.6126 1125.0510 1188.5648 1235.7035 1301.9802 1307.8841 1335.0713 1375.5510 1412.9473 1424.1798 1481.7625 1484.8822 1491.7907 1548.2520 1757.3240 1758.4484 3027.4206 3057.3025 3079.5480 3113.6972 3115.0396 3152.6700 3167.6637 3181.4884 Zero-point correction (Hartree): 0.137937 isoprene4NO31OZ.lmtt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74839011 Electronic state : 2-A Cartesian coordinates (Angs): O 2.243644 1.780241 -0.265677 C 2.230587 0.885457 0.777205 C 2.006639 -0.452326 0.068223 C 0.822825 -0.749483 -0.457511 C -0.368698 0.145198 -0.453768 O -1.441229 -0.651720 0.095640 N -2.671666 -0.027525 0.080980 O -3.547834 -0.703846 0.520302 O -2.721448 1.088727 -0.354473 H 3.198033 0.854611 1.288045 H 1.431628 1.087090 1.498118 C 3.209597 -1.330093 -0.061827 H 0.692197 -1.702712 -0.958246 H -0.231637 1.042893 0.143919 H -0.638618 0.445767 -1.465970 H 2.984499 -2.232400 -0.626011 H 4.009939 -0.788998 -0.570041 H 3.584849 -1.613307 0.923056 Rotational constants (GHz): 3.0225900 0.5920600 0.5243400 Vibrational harmonic frequencies (cm-1): 26.9981 57.9046 75.5719 107.0202 140.1675 199.9495 214.2294 277.2739 308.5405 337.6627 420.7125 522.8480 552.3797 645.0647 744.0084 804.2434 823.3834 872.2306 952.0353 953.6693 999.7917 1045.9871 1068.1446 1070.7036 1101.7347 1132.0643 1189.1231 1227.8949 1277.4305 1306.7648 1338.2213 1375.0248 1414.1909 1433.3531 1481.9452 1491.5698 1501.6295 1546.3823 1757.4647 1760.1232 3020.0003 3057.1052 3067.9710 3096.4030 3114.4460 3154.1631 3157.9543 3181.6973 Zero-point correction (Hartree): 0.137613 isoprene4NO31OZ.lpmc ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97139222 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87469859 T1 diagnostic: 0.020956 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83874110 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85801280 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84447781 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86210499 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87319618 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86640926 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75090889 Electronic state : 2-A Cartesian coordinates (Angs): O 2.958517 1.401562 0.170587 C 1.804844 0.799796 0.564712 C 1.491552 -0.525317 -0.103247 C 0.384851 -1.210822 0.170328 C -0.668116 -0.803447 1.147060 O -1.970156 -0.720507 0.520483 N -2.158688 0.395120 -0.267599 O -1.321501 1.255631 -0.231345 O -3.170744 0.365397 -0.891809 H 1.818215 0.715674 1.662891 H 0.992161 1.522358 0.367327 C 2.504379 -1.006620 -1.092331 H 0.204469 -2.153309 -0.334947 H -0.842191 -1.578288 1.892189 H -0.456647 0.133489 1.654176 H 2.207185 -1.959626 -1.522732 H 2.631818 -0.272971 -1.889109 H 3.481824 -1.111376 -0.619073 Rotational constants (GHz): 2.5002700 0.7196000 0.6595700 Vibrational harmonic frequencies (cm-1): 46.1159 64.9082 78.7732 92.2794 177.7300 203.8253 226.3256 293.3871 357.9258 386.4389 426.0709 516.4002 567.6652 624.1740 656.4505 702.0571 787.8171 821.5659 866.2989 935.8568 981.7631 1030.0274 1046.2599 1053.8952 1103.6108 1128.4806 1162.0089 1234.5729 1310.6011 1324.4684 1361.7813 1367.3269 1387.6985 1416.7120 1426.5551 1473.0849 1485.0226 1495.9569 1756.6224 1762.9815 2943.1338 2975.4946 3065.9040 3106.7020 3120.3735 3162.0977 3164.2686 3181.0131 Zero-point correction (Hartree): 0.136372 isoprene4NO31OZ.lppc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74680149 Electronic state : 2-A Cartesian coordinates (Angs): O -2.309145 -1.575781 -0.625683 C -2.582179 -0.749434 0.437064 C -1.808407 0.525283 0.083524 C -0.494127 0.602139 0.263252 C 0.367393 -0.490627 0.810247 O 1.430868 -0.834362 -0.103738 N 2.487311 0.053023 -0.120930 O 2.441261 0.994257 0.623919 O 3.337042 -0.244848 -0.898070 H -3.648762 -0.505574 0.483496 H -2.257064 -1.166694 1.394829 C -2.621908 1.619876 -0.529204 H 0.016089 1.524689 0.010011 H 0.806313 -0.223829 1.769998 H -0.168964 -1.431044 0.893672 H -1.997031 2.454893 -0.837826 H -3.152897 1.236409 -1.402500 H -3.373711 1.982444 0.174109 Rotational constants (GHz): 2.7640900 0.6507700 0.5859900 Vibrational harmonic frequencies (cm-1): 18.0814 68.1336 70.4527 100.6169 172.0050 189.8652 222.9903 256.6827 351.3895 386.3059 440.5286 494.1261 562.1189 659.2129 709.5467 793.9641 821.2848 874.0586 933.1029 960.0525 993.2155 1035.0543 1064.4566 1070.5621 1097.2233 1136.7706 1185.6925 1235.3172 1306.4019 1320.2449 1339.2290 1385.6183 1412.9501 1426.6684 1480.6608 1482.1663 1491.8194 1546.0076 1756.1594 1761.1245 3020.6896 3056.3662 3066.8926 3108.0821 3113.4779 3154.4666 3175.6274 3190.2028 Zero-point correction (Hartree): 0.137824 isoprene4NO31OZ.lptt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74681039 Electronic state : 2-A Cartesian coordinates (Angs): O -1.829081 1.595019 0.940891 C -2.281753 1.148634 -0.277596 C -2.057969 -0.363728 -0.187189 C -0.852079 -0.890135 -0.367977 C 0.388137 -0.125873 -0.692191 O 1.361759 -0.569583 0.276213 N 2.614227 -0.017460 0.102697 O 3.412259 -0.401394 0.897897 O 2.756317 0.761093 -0.798969 H -3.355275 1.334028 -0.389808 H -1.740287 1.588853 -1.119693 C -3.259834 -1.170169 0.187287 H -0.729942 -1.964999 -0.287558 H 0.761132 -0.363710 -1.688964 H 0.260357 0.949000 -0.598217 H -3.007981 -2.218838 0.328411 H -3.684937 -0.783095 1.115155 H -4.031707 -1.092459 -0.580456 Rotational constants (GHz): 2.9498100 0.5979000 0.5562700 Vibrational harmonic frequencies (cm-1): 21.1029 53.2761 77.7825 101.7786 144.8495 203.8877 214.8123 266.2223 298.2646 333.8337 421.2550 509.2011 565.5619 647.0945 743.5358 804.9316 822.7720 868.7149 954.3406 959.4606 1003.3692 1052.1100 1070.9669 1075.5362 1097.6884 1134.7980 1186.1284 1233.1461 1288.1060 1308.7859 1341.4164 1378.2484 1414.9257 1436.9846 1482.0531 1492.3652 1505.4703 1544.2575 1757.9024 1766.5925 3021.4744 3057.2555 3069.3998 3085.0745 3114.6506 3154.8099 3161.9220 3181.6305 Zero-point correction (Hartree): 0.137669 isoprene4NO31OZ.ppmt ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97227300 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87564456 T1 diagnostic: 0.020598 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84002731 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85914868 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84580874 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86328361 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87469620 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86787168 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75142351 Electronic state : 2-A Cartesian coordinates (Angs): O 2.995354 -1.254391 -0.496884 C 1.684717 -0.949045 -0.259874 C 1.443181 0.482213 0.162293 C 0.410375 1.214607 -0.247432 C -0.664358 0.804480 -1.199418 O -1.953417 0.724760 -0.541589 N -2.118570 -0.383272 0.260332 O -3.114733 -0.352160 0.909804 O -1.278277 -1.240832 0.210959 H 1.056396 -1.287485 -1.088300 H 1.396507 -1.611263 0.580508 C 2.461640 1.022479 1.118460 H 0.305680 2.221285 0.143247 H -0.852461 1.584119 -1.934939 H -0.471159 -0.128747 -1.717025 H 2.200227 2.024351 1.449984 H 2.544412 0.370300 1.990642 H 3.445643 1.042919 0.651051 Rotational constants (GHz): 2.4886200 0.7354800 0.6774800 Vibrational harmonic frequencies (cm-1): 48.3303 64.7654 92.1225 99.8558 160.7921 204.4896 235.9265 287.5914 356.1210 384.6870 456.1474 525.4834 567.5896 642.0136 701.3001 726.9252 809.5836 824.5291 880.0810 936.7521 981.2914 1028.1113 1049.1929 1054.1788 1086.1958 1110.9559 1166.3335 1235.7637 1304.3315 1335.8724 1353.2947 1364.8175 1391.8932 1417.2198 1422.6184 1476.9402 1491.2076 1499.5118 1755.0623 1766.1948 2915.1995 3061.7546 3062.8408 3117.3571 3123.2867 3161.1261 3168.8463 3185.9505 Zero-point correction (Hartree): 0.136901 isoprene4NO31OZ.tcpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75037675 Electronic state : 2-A Cartesian coordinates (Angs): O -2.981885 1.373332 0.014999 C -1.674392 0.989515 0.082667 C -1.441922 -0.500684 -0.028950 C -0.406853 -1.096326 0.557746 C 0.615566 -0.381628 1.389291 O 1.311142 0.655804 0.657904 N 2.152568 0.178648 -0.328824 O 2.339086 -1.004301 -0.375105 O 2.600362 1.038686 -1.020484 H -1.200776 1.491842 -0.784587 H -1.179830 1.443326 0.950724 C -2.429759 -1.243670 -0.871972 H -0.254290 -2.158049 0.412807 H 0.168010 0.191995 2.199574 H 1.345072 -1.069128 1.806771 H -2.146912 -2.288275 -0.975573 H -3.425823 -1.180252 -0.434863 H -2.498903 -0.793398 -1.864296 Rotational constants (GHz): 2.3458400 0.7529400 0.6910800 Vibrational harmonic frequencies (cm-1): 28.1117 65.9892 81.6664 94.5571 163.8623 188.6904 232.9566 288.9909 340.2332 389.4802 436.4988 538.3695 581.7687 661.9637 725.3028 751.5477 785.7236 821.8614 868.9333 931.3748 966.6595 1013.7248 1045.1259 1057.3062 1094.6484 1120.5352 1159.4686 1234.4299 1302.6445 1338.9826 1350.3933 1367.3027 1386.3160 1416.9374 1424.3429 1476.6866 1487.8819 1500.3679 1754.5442 1760.6207 2912.6970 3026.0075 3063.7725 3107.2644 3123.1600 3161.2608 3163.4017 3199.2604 Zero-point correction (Hartree): 0.136676 isoprene4NO31OZ.tctt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74949780 Electronic state : 2-A Cartesian coordinates (Angs): O -2.645575 1.746353 -0.570256 C -1.541480 1.036985 -0.200125 C -1.787001 -0.426100 0.088506 C -0.829977 -1.336570 -0.066787 C 0.551714 -1.030185 -0.555607 O 1.160919 -0.173036 0.442323 N 2.456629 0.205565 0.147352 O 2.932057 0.931390 0.963083 O 2.943258 -0.222147 -0.862002 H -0.716246 1.204554 -0.904610 H -1.200593 1.529570 0.732360 C -3.152908 -0.765155 0.593880 H -1.033921 -2.367169 0.193782 H 1.152894 -1.929492 -0.657628 H 0.556415 -0.501990 -1.509168 H -3.222961 -1.818144 0.855377 H -3.393957 -0.162490 1.471789 H -3.905385 -0.528124 -0.157749 Rotational constants (GHz): 2.6798100 0.6442800 0.5800700 Vibrational harmonic frequencies (cm-1): 39.5917 54.9838 95.5365 98.9691 150.1705 197.1055 251.5965 277.9019 302.0571 331.3589 423.3650 545.8569 587.0448 626.1964 745.6250 768.0509 796.2723 822.5199 860.3202 955.4809 977.9461 1041.8144 1055.5945 1058.7352 1102.0337 1117.3700 1161.3229 1235.1134 1277.5683 1340.7876 1351.6585 1364.4688 1389.4531 1418.9012 1434.6400 1476.7484 1488.9018 1521.6934 1753.7668 1761.0454 2914.6732 3018.7005 3064.1643 3089.9133 3122.7341 3154.2485 3161.3671 3198.3567 Zero-point correction (Hartree): 0.136653 isoprene4NO31OZ.tptc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74853539 Electronic state : 2-A Cartesian coordinates (Angs): O -3.246376 -1.374367 -0.771918 C -2.275569 -1.055435 0.135981 C -1.903489 0.409115 0.171395 C -0.670209 0.852456 0.396908 C 0.547002 0.030119 0.654019 O 1.529791 0.498261 -0.296621 N 2.772844 -0.082137 -0.152273 O 2.899585 -0.916348 0.701334 O 3.579873 0.333371 -0.922198 H -2.726086 -1.335415 1.108865 H -1.419018 -1.728420 0.022699 C -3.053093 1.347269 -0.037417 H -0.501689 1.923441 0.427557 H 0.936587 0.197075 1.658492 H 0.402113 -1.037402 0.515274 H -2.741108 2.382252 0.077424 H -3.478538 1.207905 -1.030486 H -3.852999 1.137037 0.675997 Rotational constants (GHz): 3.1663000 0.5208400 0.4871500 Vibrational harmonic frequencies (cm-1): 27.5226 36.0727 58.4329 100.9743 134.9830 183.5471 244.7509 281.3295 301.8497 343.1743 401.5713 518.6373 587.1125 643.2497 735.0419 747.9924 799.3422 823.4346 885.7347 955.9121 996.2099 1038.0940 1057.6720 1067.3571 1089.9353 1123.8975 1167.0010 1230.9243 1283.1937 1337.0683 1358.4597 1368.4964 1389.3205 1418.4159 1436.0946 1477.8206 1492.2119 1512.3370 1756.6159 1774.3620 2913.4888 3042.6465 3062.2001 3091.9541 3123.9516 3156.6293 3162.2781 3178.8634 Zero-point correction (Hartree): 0.136504 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- TS.isoprene4NO31OZ.1-5Hshift.utc 2.639e+42 0.00 0.00 5.277e+42 70.8 TS.isoprene4NO31OZ.1-5Hshift.upt 6.718e+41 0.06 0.06 1.220e+42 16.4 TS.isoprene4NO31OZ.1-5Hshift.ump 2.658e+42 1.02 1.02 9.549e+41 12.8 Total 7.452e+42 100 TS.isoprene4NO31OZ.1-5Hshift.ump ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73144112 Electronic state : 2-A Cartesian coordinates (Angs): C -0.269919 -0.468428 0.536694 C 0.612977 0.687307 0.271976 C 1.891937 0.527115 -0.044101 C 2.484226 -0.859409 -0.200684 O 1.670273 -1.895669 0.232444 H 0.501195 -1.421834 0.325338 H 3.407732 -0.885883 0.394002 H 2.759576 -0.981055 -1.256371 H 0.174093 1.679571 0.319800 C 2.839301 1.652707 -0.310475 H 2.327857 2.611966 -0.300386 H 3.628788 1.672554 0.442797 H 3.323023 1.524106 -1.280425 H -0.616475 -0.605378 1.557807 O -1.333093 -0.620923 -0.389713 N -2.472458 0.129807 -0.088031 O -2.417700 0.846588 0.870788 O -3.363194 -0.047302 -0.851870 Rotational constants (GHz): 2.7054200 0.6827800 0.5958300 Vibrational harmonic frequencies (cm-1): i1711.8006 45.7108 66.6221 74.7202 124.1711 151.0618 197.4621 264.5803 323.7415 410.7294 438.8306 496.4723 549.3991 591.6329 691.1275 697.2123 808.6283 814.1563 862.7625 912.9848 952.3427 974.6938 1023.4134 1061.2380 1082.1481 1127.2289 1156.0678 1188.5079 1238.9377 1250.5130 1306.4038 1350.2564 1353.2555 1412.0127 1416.2408 1484.5060 1486.3123 1496.7657 1577.9566 1745.5500 1769.3436 2992.2357 3026.5817 3059.9777 3114.5107 3143.9130 3158.7411 3161.8745 Zero-point correction (Hartree): 0.131299 TS.isoprene4NO31OZ.1-5Hshift.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73351736 Electronic state : 2-A Cartesian coordinates (Angs): C 0.326914 0.363994 1.229823 C -0.670581 -0.682541 0.906770 C -1.681134 -0.439594 0.081564 C -1.791047 0.907357 -0.600434 O -1.065661 1.920968 0.007676 H -0.086058 1.335900 0.568958 H -2.846966 1.209510 -0.577849 H -1.501198 0.768527 -1.650806 H -0.525600 -1.668626 1.338157 C -2.720021 -1.444506 -0.297283 H -2.495168 -2.426116 0.112825 H -3.701462 -1.131983 0.063631 H -2.788578 -1.526722 -1.383755 H 0.342582 0.723344 2.256142 O 1.674304 0.020103 0.968501 N 1.990975 -0.171702 -0.380274 O 3.075618 -0.632802 -0.533914 O 1.175844 0.152959 -1.190766 Rotational constants (GHz): 2.3295800 0.8599500 0.8088500 Vibrational harmonic frequencies (cm-1): i1699.3816 63.9242 88.2147 97.0678 168.2167 180.4436 219.1951 284.5644 338.9450 419.8885 439.1088 471.6856 551.7234 603.8158 652.0474 721.4784 798.4784 813.2861 874.2416 905.3496 955.1439 980.9638 1041.8461 1062.4812 1080.8906 1129.6467 1143.4838 1197.7026 1240.6361 1279.8719 1309.7927 1349.6180 1357.3701 1410.8014 1415.8593 1476.8863 1484.3637 1490.4164 1600.0806 1748.0444 1775.2353 2993.4643 3027.4840 3058.4315 3113.1017 3142.9410 3155.7533 3159.6861 Zero-point correction (Hartree): 0.131846 TS.isoprene4NO31OZ.1-5Hshift.utc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95535324 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85424146 T1 diagnostic: 0.025841 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81732545 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83222476 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82945293 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84092524 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.83771282 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82338194 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73354934 Electronic state : 2-A Cartesian coordinates (Angs): C -0.260368 -0.084777 -0.601709 C 0.983698 -0.876097 -0.489317 C 2.109008 -0.334928 -0.039474 C 2.149152 1.102505 0.435780 O 1.024401 1.853943 0.130917 H 0.084013 1.010893 -0.177841 H 3.014468 1.579061 -0.045782 H 2.338375 1.082435 1.517490 H 0.946842 -1.924681 -0.766179 C 3.401770 -1.077053 0.079053 H 3.278857 -2.130372 -0.160561 H 4.148089 -0.651972 -0.594227 H 3.798040 -0.993198 1.092590 H -0.637544 0.106949 -1.604569 O -1.248634 -0.682111 0.214839 N -2.522161 -0.125193 0.093999 O -2.652310 0.794119 -0.658994 O -3.325404 -0.663534 0.785124 Rotational constants (GHz): 3.0105400 0.6548300 0.5805600 Vibrational harmonic frequencies (cm-1): i1492.7357 49.7473 54.8667 85.0022 125.0765 163.3310 173.3980 276.0197 316.0160 390.2904 434.8638 491.7018 542.0908 582.3471 696.2736 747.1641 812.2334 818.6656 863.8894 930.1259 957.8744 989.1726 1041.4525 1081.2117 1102.1259 1126.6174 1152.3421 1194.7115 1244.5879 1295.9230 1318.9269 1353.0891 1357.7031 1412.2854 1416.6545 1483.5272 1486.0131 1496.7962 1617.3836 1751.8359 1773.7302 2989.6761 3021.2542 3060.4068 3115.0063 3126.2696 3158.5235 3169.7233 Zero-point correction (Hartree): 0.131787 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------- TS.isoprene4NO31OZ.epoxy.pmmp 1.531e+42 0.00 0.00 3.061e+42 38.1 TS.isoprene4NO31OZ.epoxy.pcmp 6.241e+42 1.10 1.10 1.945e+42 24.2 TS.isoprene4NO31OZ.epoxy.pppp 1.844e+42 0.47 0.47 1.670e+42 20.8 TS.isoprene4NO31OZ.epoxy.mptp 5.248e+42 1.52 1.52 8.121e+41 10.1 TS.isoprene4NO31OZ.epoxy.mpmt 5.392e+42 1.89 1.89 4.446e+41 5.54 TS.isoprene4NO31OZ.epoxy.mcpp 7.133e+41 1.69 1.69 8.152e+40 1.02 TS.isoprene4NO31OZ.epoxy.pmpp 6.704e+41 2.68 2.68 1.442e+40 0.18 Total 8.029e+42 100 TS.isoprene4NO31OZ.epoxy.mcpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73741864 Electronic state : 2-A Cartesian coordinates (Angs): O -0.678626 -1.390448 -0.194616 C -1.333674 -1.011874 0.951733 C -1.653599 0.148678 0.063140 C -0.822728 1.230747 -0.034402 C 0.437539 1.462837 0.739549 O 1.279324 0.315954 0.905519 N 1.826916 -0.157520 -0.280669 O 1.630084 0.488313 -1.269702 O 2.454075 -1.154295 -0.136818 H -2.210399 -1.611909 1.205537 H -0.696954 -0.815458 1.815056 C -2.920831 0.060430 -0.729685 H -1.093611 2.016664 -0.728076 H 1.010995 2.269844 0.289296 H 0.220304 1.727721 1.776149 H -2.904439 0.731159 -1.586101 H -3.061577 -0.957717 -1.086340 H -3.771830 0.321242 -0.097908 Rotational constants (GHz): 2.4243400 1.0065000 0.9079300 Vibrational harmonic frequencies (cm-1): i549.4174 52.0298 89.3667 108.0055 154.2469 197.4204 224.6127 265.6694 308.6032 354.8027 398.1172 419.5260 576.5541 651.3606 720.2442 757.4768 802.9150 828.3417 921.9780 950.9282 983.6971 1005.6706 1047.2584 1078.0885 1124.2443 1144.8647 1172.3182 1254.1645 1277.1804 1303.9273 1337.3040 1377.5134 1412.5263 1429.5348 1481.8216 1483.1476 1493.1383 1526.2405 1562.6050 1775.0542 3049.1992 3065.2757 3079.7580 3116.6976 3135.0981 3138.9773 3162.0836 3193.8064 Zero-point correction (Hartree): 0.136675 TS.isoprene4NO31OZ.epoxy.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73643646 Electronic state : 2-A Cartesian coordinates (Angs): O 2.043937 -0.814844 1.153421 C 2.487747 -1.024228 -0.128801 C 1.840625 0.314105 -0.273903 C 0.502835 0.414242 -0.546015 C -0.397384 -0.768353 -0.679575 O -1.760905 -0.387588 -0.899475 N -2.399315 0.116883 0.225562 O -3.522701 0.445822 0.012939 O -1.770368 0.162353 1.242887 H 3.571800 -1.005672 -0.263042 H 2.027383 -1.859677 -0.662402 C 2.714430 1.518159 -0.117205 H 0.049319 1.393105 -0.640916 H -0.175333 -1.348344 -1.576472 H -0.320740 -1.418085 0.192521 H 2.129701 2.410632 0.095210 H 3.414060 1.355922 0.700468 H 3.289785 1.684444 -1.029482 Rotational constants (GHz): 3.0981100 0.6547700 0.6433900 Vibrational harmonic frequencies (cm-1): i543.0322 17.1025 69.3204 74.5803 143.0823 171.9240 201.8519 264.2005 317.8539 358.7299 398.2384 438.2545 482.1790 654.2297 686.1543 732.6752 819.8690 835.3712 924.3201 980.3500 1000.5907 1035.5789 1048.3007 1079.4307 1121.3906 1136.9641 1169.9092 1241.6418 1269.0159 1293.6098 1329.3792 1364.9310 1405.1514 1415.8185 1475.4157 1485.1972 1492.6299 1535.1816 1566.1491 1766.6993 3036.2814 3066.4912 3078.1783 3095.7618 3125.7929 3135.3755 3160.7195 3195.5136 Zero-point correction (Hartree): 0.136001 TS.isoprene4NO31OZ.epoxy.mptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73717355 Electronic state : 2-A Cartesian coordinates (Angs): O -2.122988 1.034326 1.087079 C -2.357183 1.208629 -0.254376 C -2.088552 -0.260487 -0.207688 C -0.811544 -0.745337 -0.293862 C 0.391174 0.121503 -0.425928 O 1.476456 -0.645962 0.124072 N 2.701807 -0.013893 0.053254 O 2.732982 1.077784 -0.441954 O 3.590511 -0.661491 0.507623 H -3.386429 1.455245 -0.524781 H -1.636830 1.830948 -0.790289 C -3.271728 -1.166441 -0.075524 H -0.643968 -1.814197 -0.256849 H 0.618886 0.354641 -1.468892 H 0.281177 1.049734 0.132374 H -2.982147 -2.151006 0.285434 H -3.986170 -0.733462 0.621880 H -3.765857 -1.279111 -1.041948 Rotational constants (GHz): 3.5249600 0.5739200 0.5304700 Vibrational harmonic frequencies (cm-1): i544.0865 21.9021 58.0656 104.2671 133.8140 157.3965 198.6111 272.9535 277.3719 295.4098 400.6734 424.9058 501.7518 653.8572 736.4376 741.4209 822.5137 828.1837 956.4818 980.0647 1000.9381 1043.9181 1052.9732 1083.4375 1118.3932 1148.3608 1169.9422 1247.8505 1270.0965 1277.5294 1329.6148 1364.3657 1411.3069 1423.5567 1485.5858 1490.0773 1501.0651 1539.2291 1572.8219 1761.5846 3039.9070 3061.9044 3067.2542 3098.8645 3135.9402 3136.3942 3160.9469 3200.2192 Zero-point correction (Hartree): 0.136144 TS.isoprene4NO31OZ.epoxy.pcmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73803146 Electronic state : 2-A Cartesian coordinates (Angs): O -2.353760 1.387567 -0.386440 C -2.185381 0.919951 0.893975 C -2.020715 -0.333924 0.101150 C -0.818776 -0.681242 -0.460258 C 0.390983 0.179302 -0.464946 O 1.446267 -0.630881 0.101668 N 2.689846 -0.029646 0.079662 O 2.760411 1.078804 -0.372069 O 3.551731 -0.715700 0.530972 H -1.317917 1.296803 1.437598 H -3.085062 0.916340 1.513050 C -3.234923 -1.195666 -0.050783 H -0.749926 -1.613875 -1.006389 H 0.668399 0.453235 -1.483352 H 0.272945 1.090586 0.113670 H -3.128026 -1.897270 -0.875015 H -3.407289 -1.757207 0.868799 H -4.106351 -0.569942 -0.233873 Rotational constants (GHz): 3.4748600 0.5797500 0.5315300 Vibrational harmonic frequencies (cm-1): i555.5841 20.4705 59.1951 81.6494 135.1691 150.3170 202.7947 265.6036 293.4203 334.3806 403.7926 436.7193 517.5718 633.1602 738.1503 759.8979 822.1475 833.8930 948.9797 974.6859 982.3165 1042.6607 1057.1237 1063.0654 1119.5648 1155.4785 1168.2530 1237.5280 1260.8767 1286.6596 1333.6999 1361.6079 1411.1388 1424.0958 1485.1127 1491.8399 1499.9449 1543.5300 1571.3392 1758.6277 3049.6854 3067.9232 3090.8889 3110.8804 3137.1840 3161.8523 3169.0386 3193.0701 Zero-point correction (Hartree): 0.136341 TS.isoprene4NO31OZ.epoxy.pmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96268089 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86291155 T1 diagnostic: 0.027026 E(MP2/Aug-CC-pVTZ) (Hartree): -549.82097004 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83678543 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84189409 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85257494 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86593868 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84194088 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74011175 Electronic state : 2-A Cartesian coordinates (Angs): O 2.393963 -1.256777 -0.069962 C 1.821225 -0.656096 1.027168 C 1.620162 0.393261 -0.014671 C 0.552816 0.354090 -0.873976 C -0.422547 -0.764029 -0.964601 O -1.786918 -0.288688 -0.942409 N -2.226533 0.122699 0.301574 O -1.497133 -0.054797 1.237644 O -3.312408 0.608261 0.278430 H 0.931465 -1.133830 1.436529 H 2.521020 -0.349428 1.807453 C 2.638875 1.487526 -0.074346 H 0.438211 1.149497 -1.601082 H -0.371815 -1.238713 -1.943996 H -0.277685 -1.523181 -0.203335 H 2.601714 2.020047 -1.022135 H 2.465145 2.197655 0.735727 H 3.634460 1.066544 0.052755 Rotational constants (GHz): 2.8245800 0.7171800 0.7123500 Vibrational harmonic frequencies (cm-1): i558.4743 53.5597 66.8788 80.2872 138.3987 168.3599 233.2808 257.1753 357.0337 359.7919 413.6111 455.8599 510.0747 638.8586 697.7628 752.3362 818.6204 839.2370 927.4455 961.7870 985.9286 1040.1471 1044.6372 1066.2969 1116.8985 1147.2418 1169.2146 1244.3792 1266.8340 1302.0446 1331.0539 1362.3273 1409.5730 1417.6702 1479.0194 1486.0635 1493.9795 1546.6130 1569.2379 1758.5718 3054.9751 3067.8139 3108.0581 3125.1882 3137.0560 3160.8581 3177.7687 3190.1276 Zero-point correction (Hartree): 0.136667 TS.isoprene4NO31OZ.epoxy.pmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73601939 Electronic state : 2-A Cartesian coordinates (Angs): O 0.659028 -1.258954 -0.423112 C 1.259158 -1.101930 0.802896 C 1.769916 0.111130 0.089885 C 1.032709 1.262320 0.016310 C -0.330718 1.444938 0.598852 O -1.341338 1.051660 -0.353593 N -1.953061 -0.176465 -0.120887 O -1.852173 -0.662637 0.968901 O -2.557606 -0.568969 -1.063599 H 0.580247 -0.951933 1.642617 H 2.047344 -1.823332 1.028706 C 3.105634 -0.014367 -0.573013 H 1.431792 2.084599 -0.564365 H -0.476169 0.893008 1.521259 H -0.534517 2.497193 0.782510 H 3.257674 0.764438 -1.317140 H 3.898242 0.054587 0.173989 H 3.183326 -0.984638 -1.059738 Rotational constants (GHz): 2.5795400 0.9333400 0.8295800 Vibrational harmonic frequencies (cm-1): i546.5321 65.6009 78.9018 117.7033 149.6693 168.1553 209.7728 288.2622 342.5165 391.8637 401.4151 441.5214 536.1169 617.7919 690.4538 765.9235 804.5388 814.2950 910.9590 953.7317 987.2126 1033.2811 1042.9305 1069.8146 1124.2406 1140.8687 1172.9656 1252.7036 1273.2251 1310.8989 1339.5651 1362.5777 1412.8044 1417.2397 1482.9989 1488.8233 1497.5967 1540.4561 1565.2679 1772.3197 3052.9064 3066.7533 3119.9436 3122.7128 3135.8445 3161.4179 3180.2168 3194.4926 Zero-point correction (Hartree): 0.136852 TS.isoprene4NO31OZ.epoxy.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73949311 Electronic state : 2-A Cartesian coordinates (Angs): O -2.552318 -1.095706 0.434205 C -1.910821 -0.943018 -0.770506 C -1.619338 0.383277 -0.140680 C -0.540326 0.543170 0.686746 C 0.382854 -0.574152 1.044960 O 1.336718 -0.877132 -0.003430 N 2.301063 0.092613 -0.188434 O 2.295689 1.031555 0.559230 O 3.036776 -0.140974 -1.094296 H -1.060455 -1.602540 -0.950676 H -2.565110 -0.868611 -1.641897 C -2.554289 1.505855 -0.458829 H -0.350449 1.515948 1.119088 H 0.923680 -0.367187 1.963767 H -0.156789 -1.513174 1.140911 H -2.474600 2.310448 0.268902 H -2.328448 1.905613 -1.448830 H -3.578654 1.138465 -0.468044 Rotational constants (GHz): 2.7632000 0.7229900 0.6786300 Vibrational harmonic frequencies (cm-1): i551.6772 37.7314 71.2072 91.5357 151.0218 173.1611 186.2639 281.8845 341.8947 389.9638 397.2964 434.6016 561.5987 632.0652 712.3740 777.5532 810.3268 828.0510 933.3614 947.7886 985.2234 1010.4433 1043.0963 1079.0567 1117.9707 1145.6123 1171.8947 1256.1640 1272.6521 1305.3591 1327.5462 1368.8685 1412.2628 1416.9955 1483.4316 1489.9874 1500.3017 1541.2943 1564.1830 1756.8194 3048.1956 3067.4861 3113.2384 3123.4837 3136.4280 3162.2994 3176.2445 3210.2307 Zero-point correction (Hartree): 0.136796 ################################################################################# E-4-NO3-isoprene-1-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------- isoprene4NO31OE.cpmc 4.637e+42 0.00 0.00 9.275e+42 17 isoprene4NO31OE.pmpt 7.911e+42 0.48 0.48 7.000e+42 12.8 isoprene4NO31OE.cppl 9.826e+42 0.69 0.69 6.102e+42 11.2 isoprene4NO31OE.ccpc 9.797e+42 0.70 0.70 6.059e+42 11.1 isoprene4NO31OE.cppc 9.647e+42 0.69 0.69 5.984e+42 11 isoprene4NO31OE.cptc 1.646e+43 1.15 1.15 4.758e+42 8.72 isoprene4NO31OE.ppmt 7.768e+42 0.84 0.84 3.787e+42 6.94 isoprene4NO31OE.cctt 1.633e+43 1.29 1.29 3.667e+42 6.72 isoprene4NO31OE.tptt 1.802e+43 1.40 1.40 3.384e+42 6.2 isoprene4NO31OE.pcmt 8.496e+42 1.12 1.12 2.568e+42 4.71 isoprene4NO31OE.pppt 9.569e+42 1.40 1.40 1.800e+42 3.3 isoprene4NO31OE.ccpt 2.677e+42 2.00 2.00 1.819e+41 0.333 Total 5.457e+43 100 isoprene4NO31OE.ccpc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75072448 Electronic state : 2-A Cartesian coordinates (Angs): O 2.919430 -1.545859 -0.176152 C 2.708559 -0.244936 -0.515589 C 1.477110 0.425675 0.043681 C 0.624111 -0.252114 0.802263 C -0.625322 0.339269 1.381100 O -1.579209 0.750800 0.373407 N -2.160353 -0.296865 -0.311023 O -1.924189 -1.408650 0.069926 O -2.849407 0.056829 -1.216399 H 3.612955 0.325850 -0.240162 H 2.706691 -0.188836 -1.619008 C 1.330825 1.861144 -0.360016 H 0.820664 -1.296083 1.004962 H -1.112933 -0.346487 2.067839 H -0.438215 1.280871 1.893658 H 2.246400 2.414494 -0.140151 H 0.497429 2.354325 0.132366 H 1.164785 1.934726 -1.437243 Rotational constants (GHz): 2.2759100 0.7418000 0.6739100 Vibrational harmonic frequencies (cm-1): 31.8185 56.0386 81.4856 90.2457 137.2122 179.7740 213.5611 258.2702 336.8328 366.4924 405.8784 451.9322 511.6849 613.5478 666.9323 735.6189 804.6128 823.5049 893.8912 934.4415 969.9308 1015.6108 1028.1077 1034.3163 1097.2061 1133.8494 1165.0592 1222.0346 1305.8129 1335.7182 1359.2672 1371.3588 1410.1440 1424.1307 1428.3542 1481.6741 1486.2479 1506.8795 1755.5620 1770.8356 2942.9740 2955.3051 3055.0480 3104.1898 3112.2104 3164.2042 3167.5646 3216.8248 Zero-point correction (Hartree): 0.135811 isoprene4NO31OE.ccpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74902232 Electronic state : 2-A Cartesian coordinates (Angs): O -3.467026 -0.457621 0.493754 C -2.679236 0.587567 0.126864 C -1.241108 0.293784 -0.243878 C -0.813777 -0.960115 -0.218271 C 0.537141 -1.533371 -0.501179 O 1.575846 -0.587468 -0.789321 N 2.043306 0.106726 0.309939 O 2.821724 0.962092 0.022196 O 1.632900 -0.211387 1.388831 H -3.187690 1.108322 -0.704320 H -2.714537 1.332740 0.942399 C -0.459410 1.539054 -0.563281 H -1.535726 -1.720475 0.062292 H 0.855247 -2.172573 0.321993 H 0.518698 -2.135624 -1.409767 H 0.335874 1.373992 -1.283053 H -0.019427 1.957922 0.345842 H -1.124801 2.302181 -0.970175 Rotational constants (GHz): 2.7431400 0.7635500 0.6970600 Vibrational harmonic frequencies (cm-1): 35.9933 85.5993 96.8008 124.9861 158.3807 213.5604 222.3722 273.1936 340.3195 381.4726 410.1204 499.5171 520.4400 609.5687 687.2503 738.3037 815.2751 832.5768 845.0690 929.0713 968.3762 1015.5875 1034.5592 1045.4952 1092.6354 1140.1330 1163.7249 1205.7425 1316.3680 1335.1814 1360.5310 1375.0391 1406.0188 1417.6431 1431.2582 1483.3352 1496.0749 1512.5277 1758.6431 1794.2354 2936.0319 2947.4599 3053.8061 3087.6315 3106.6067 3127.7434 3172.5389 3177.0792 Zero-point correction (Hartree): 0.136193 isoprene4NO31OE.cctt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75011152 Electronic state : 2-A Cartesian coordinates (Angs): O -3.569326 -1.121709 -0.481193 C -3.142067 0.153745 -0.272834 C -1.710710 0.340017 0.168841 C -0.907819 -0.707116 0.311751 C 0.522325 -0.610821 0.737166 O 1.262161 -0.158332 -0.425143 N 2.619958 -0.038383 -0.215877 O 3.214630 0.340638 -1.176190 O 3.042002 -0.315729 0.873040 H -3.329799 0.718471 -1.203664 H -3.830711 0.627820 0.448418 C -1.323073 1.769929 0.384308 H -1.297124 -1.692132 0.091815 H 0.677788 0.103532 1.543400 H 0.917632 -1.574574 1.047250 H -1.381222 2.317766 -0.558923 H -0.311437 1.879185 0.764838 H -2.012514 2.255159 1.078490 Rotational constants (GHz): 3.2979700 0.5490800 0.5293200 Vibrational harmonic frequencies (cm-1): 20.5382 58.7381 70.6116 112.2653 132.0389 149.5136 204.1834 280.0582 308.0228 368.1075 432.8008 491.3920 566.6200 616.5868 634.5893 756.0096 815.6558 824.8668 894.5980 960.3920 974.3070 1024.7926 1037.8412 1059.6602 1096.7174 1135.1102 1172.5207 1220.7102 1279.2407 1338.8115 1357.9832 1368.0455 1410.7115 1426.8094 1438.4843 1483.9656 1486.7731 1528.2657 1751.8835 1773.5796 2942.8082 2958.6967 3055.4775 3103.5435 3105.0970 3155.8036 3168.1528 3211.3822 Zero-point correction (Hartree): 0.136154 isoprene4NO31OE.cpmc ~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97285735 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87638850 T1 diagnostic: 0.020514 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84074225 E(MP3/Aug-CC-pVTZ) (Hartree): -549.86001094 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84643497 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86407304 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87592675 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86920746 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75215717 Electronic state : 2-A Cartesian coordinates (Angs): O 2.938963 -1.485152 -0.547422 C 2.721778 -0.141976 -0.533642 C 1.474821 0.356545 0.160202 C 0.626285 -0.509869 0.700578 C -0.637318 -0.174960 1.418503 O -1.793028 -0.715781 0.733701 N -2.158043 -0.024422 -0.402369 O -1.613980 1.023292 -0.620050 O -3.006601 -0.570697 -1.033722 H 3.618685 0.337713 -0.103251 H 2.733973 0.205768 -1.582134 C 1.346096 1.848174 0.139556 H 0.853774 -1.566513 0.620830 H -0.695370 -0.693266 2.373903 H -0.783591 0.887444 1.582132 H 2.191138 2.308741 0.656387 H 0.426025 2.204275 0.589662 H 1.368856 2.206011 -0.892183 Rotational constants (GHz): 2.3417000 0.7199700 0.6766900 Vibrational harmonic frequencies (cm-1): 50.8330 59.0540 78.4054 103.0777 161.0430 172.4740 215.9783 290.0210 359.7373 388.6362 428.2439 465.0433 492.9986 608.7529 647.6424 699.5916 809.2911 823.5784 908.2585 938.1846 976.1955 1007.6691 1037.2439 1052.1185 1097.2995 1138.2419 1167.2873 1218.4857 1296.6802 1339.9328 1354.4075 1370.0747 1408.5881 1421.9715 1430.4843 1479.8883 1486.2623 1504.6470 1754.6007 1782.1277 2942.8274 2954.9977 3056.5982 3104.3058 3115.6070 3173.0676 3189.1295 3195.3314 Zero-point correction (Hartree): 0.136136 isoprene4NO31OE.cppc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75072445 Electronic state : 2-A Cartesian coordinates (Angs): O 2.920183 -1.544988 -0.176109 C 2.708172 -0.244173 -0.516170 C 1.476626 0.425748 0.043767 C 0.624158 -0.252583 0.802421 C -0.625404 0.337862 1.381959 O -1.579392 0.750112 0.374500 N -2.159891 -0.296693 -0.311247 O -1.923844 -1.408987 0.068436 O -2.848578 0.057860 -1.216674 H 3.612319 0.327880 -0.243047 H 2.704164 -0.190222 -1.619716 C 1.329872 1.861373 -0.359460 H 0.821220 -1.296539 1.004794 H -1.112890 -0.348819 2.067864 H -0.438643 1.279032 1.895455 H 2.245269 2.414846 -0.139134 H 0.496215 2.354125 0.132919 H 1.164091 1.935201 -1.436731 Rotational constants (GHz): 2.2756900 0.7418900 0.6740800 Vibrational harmonic frequencies (cm-1): 32.1333 56.2019 81.6100 90.6255 137.4450 179.7832 213.5976 258.2004 335.5082 366.2004 405.6168 451.9116 511.5808 613.5372 667.0821 735.6454 804.5906 823.5866 893.8661 934.7542 969.9024 1015.6736 1028.0521 1034.3288 1096.7475 1133.7720 1164.9936 1221.9784 1305.7569 1335.7012 1359.3050 1371.2729 1409.9833 1424.0757 1428.2522 1481.6941 1486.2668 1506.8468 1755.1423 1770.9027 2943.0625 2956.0394 3054.9290 3104.0913 3112.1294 3164.2135 3167.5174 3216.6292 Zero-point correction (Hartree): 0.135808 isoprene4NO31OE.cppl ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75072456 Electronic state : 2-A Cartesian coordinates (Angs): O 2.920145 -1.545330 -0.175712 C 2.708443 -0.244648 -0.516023 C 1.477023 0.425712 0.043578 C 0.624157 -0.252395 0.802048 C -0.625201 0.338714 1.381268 O -1.579278 0.750552 0.373892 N -2.160373 -0.296846 -0.311034 O -2.849506 0.057249 -1.216214 O -1.924077 -1.408832 0.069265 H 3.612737 0.327319 -0.243076 H 2.704736 -0.190853 -1.619608 C 1.330476 1.861277 -0.359646 H 0.820896 -1.296389 1.004364 H -1.112639 -0.347313 2.067864 H -0.438021 1.280143 1.894119 H 2.246071 2.414646 -0.139976 H 0.497187 2.354207 0.133163 H 1.163986 1.935088 -1.436802 Rotational constants (GHz): 2.2760900 0.7417600 0.6739000 Vibrational harmonic frequencies (cm-1): 31.7780 56.0916 81.5391 90.1023 137.1043 179.7369 213.6414 258.2053 336.1687 366.3754 405.6617 451.9548 511.5530 613.5486 666.8753 735.5643 804.6339 823.5132 893.8313 934.4022 969.9318 1015.6119 1028.1201 1034.2816 1096.9504 1133.8835 1164.9743 1222.0436 1305.7986 1335.6869 1359.2772 1371.3256 1410.0396 1424.1097 1428.3428 1481.6575 1486.2380 1506.8730 1755.4750 1770.7880 2942.8154 2955.6919 3055.0417 3104.1878 3112.1941 3164.1936 3167.5831 3216.9463 Zero-point correction (Hartree): 0.135807 isoprene4NO31OE.cptc ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75024083 Electronic state : 2-A Cartesian coordinates (Angs): O -3.281876 -1.596538 -0.202456 C -3.206413 -0.294745 0.185277 C -1.870158 0.398439 0.044352 C -0.820423 -0.276335 -0.407140 C 0.544266 0.275330 -0.634062 O 1.416740 -0.471373 0.246749 N 2.751985 -0.158394 0.111993 O 3.046010 0.693595 -0.681048 O 3.461231 -0.793224 0.827735 H -3.986600 0.261350 -0.364638 H -3.553503 -0.238783 1.232359 C -1.911179 1.839528 0.452770 H -0.953493 -1.322334 -0.655837 H 0.873165 0.111087 -1.659808 H 0.634173 1.333168 -0.405511 H -2.555567 2.407470 -0.222099 H -0.934054 2.311754 0.464283 H -2.341416 1.932071 1.452273 Rotational constants (GHz): 3.0949900 0.5312200 0.4857900 Vibrational harmonic frequencies (cm-1): 23.8178 57.3361 72.3508 115.2631 132.1716 136.9172 206.5448 272.9467 311.5877 380.5374 438.3035 460.0690 538.3462 595.8625 649.1268 742.4009 820.8757 827.0782 906.1237 958.4572 981.0983 1017.4079 1039.5269 1064.3840 1097.6753 1149.3445 1170.4665 1213.8441 1274.2155 1338.5076 1356.1261 1370.2482 1409.7338 1425.0714 1439.4063 1485.0402 1490.0796 1517.5871 1753.2970 1784.8199 2944.0519 2956.5585 3056.2482 3097.0726 3103.7805 3159.1297 3178.5338 3197.3382 Zero-point correction (Hartree): 0.136045 isoprene4NO31OE.pcmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75111184 Electronic state : 2-A Cartesian coordinates (Angs): O -3.781104 -0.314279 -0.257137 C -2.518736 -0.766484 -0.523285 C -1.413833 0.067227 0.081002 C -0.460210 -0.533919 0.785498 C 0.707948 0.181041 1.394738 O 1.586221 0.772439 0.409623 N 2.284009 -0.148032 -0.344408 O 2.918506 0.345675 -1.222814 O 2.185162 -1.304500 -0.040792 H -2.416657 -1.829991 -0.272830 H -2.451679 -0.716272 -1.628214 C -1.487495 1.533392 -0.207498 H -0.494897 -1.607985 0.920665 H 0.400925 1.056984 1.962264 H 1.289235 -0.473290 2.038024 H -1.310559 1.711293 -1.270928 H -0.753732 2.109630 0.349342 H -2.487025 1.903636 0.018761 Rotational constants (GHz): 2.8741100 0.6403000 0.6234300 Vibrational harmonic frequencies (cm-1): 33.4944 56.6519 75.7877 85.1336 122.1148 190.9070 215.7041 299.7678 335.6559 385.2118 453.5799 532.8518 600.9066 658.0687 723.7214 777.9095 810.2293 825.7547 906.7617 935.0452 981.5873 1018.7410 1026.2645 1057.7156 1077.2218 1124.7968 1168.0187 1235.9727 1306.1543 1326.9608 1367.8637 1369.5198 1386.2377 1423.0606 1430.0557 1475.7122 1489.7998 1504.6684 1755.2618 1764.8017 2913.9940 3024.3227 3061.6388 3115.6338 3122.5306 3164.9290 3168.5396 3193.6278 Zero-point correction (Hartree): 0.136874 isoprene4NO31OE.pmpt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75207853 Electronic state : 2-A Cartesian coordinates (Angs): O 3.786123 0.059487 -0.377005 C 2.533759 0.195402 -0.906929 C 1.406831 0.052657 0.090409 C 0.458514 0.984333 0.115717 C -0.741332 1.006274 1.002886 O -1.965255 0.943477 0.233636 N -2.255693 -0.307933 -0.273112 O -3.177742 -0.307050 -1.025939 O -1.582452 -1.230215 0.094866 H 2.450676 1.116024 -1.498335 H 2.470656 -0.633928 -1.639404 C 1.486955 -1.168824 0.948903 H 0.531005 1.822241 -0.570670 H -0.744591 0.220385 1.750342 H -0.848084 1.969947 1.497487 H 1.497498 -2.058201 0.314904 H 0.655956 -1.260846 1.639808 H 2.422991 -1.164742 1.507273 Rotational constants (GHz): 3.0089300 0.6382000 0.6157700 Vibrational harmonic frequencies (cm-1): 39.7821 52.2922 67.3602 83.0411 130.4917 179.2835 256.0228 288.4460 350.4451 382.5065 467.2573 515.2261 581.4679 655.8987 703.6817 758.5210 803.0453 823.2099 912.7677 937.1953 989.3124 1014.8047 1052.4359 1054.7878 1073.4295 1120.2115 1167.9887 1234.4264 1304.4561 1322.2886 1355.8025 1369.5259 1392.0610 1419.6578 1434.9891 1476.6529 1482.6392 1503.1119 1757.3060 1770.7628 2911.9373 3023.8586 3066.5616 3116.5984 3123.2849 3161.3109 3179.6517 3192.2732 Zero-point correction (Hartree): 0.136827 isoprene4NO31OE.ppmt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75150806 Electronic state : 2-A Cartesian coordinates (Angs): O -3.149611 -1.174953 -0.684395 C -2.688836 0.110310 -0.725601 C -1.466980 0.375205 0.125774 C -0.443793 1.024861 -0.420982 C 0.818594 1.431250 0.263225 O 1.974962 0.833246 -0.364633 N 2.159124 -0.503962 -0.064399 O 3.022358 -1.013073 -0.706095 O 1.466207 -0.985180 0.787699 H -2.551988 0.450608 -1.760019 H -3.539239 0.701366 -0.330726 C -1.561370 -0.126789 1.531173 H -0.503510 1.307220 -1.467698 H 1.019416 2.491464 0.117951 H 0.827850 1.210899 1.325356 H -2.362612 0.392987 2.061949 H -0.636751 -0.011919 2.086584 H -1.824057 -1.184235 1.515243 Rotational constants (GHz): 2.4933500 0.6902300 0.6575700 Vibrational harmonic frequencies (cm-1): 40.9060 46.8656 77.1985 81.3219 130.7210 201.6720 223.5264 299.1717 374.7418 380.5991 417.9321 524.9384 589.4738 645.7091 698.1978 774.5700 817.7546 829.3647 896.1797 934.1237 992.5641 1016.4306 1046.4287 1058.5278 1077.9708 1123.3265 1168.4088 1234.1520 1302.8959 1322.7675 1356.2772 1370.2014 1391.4628 1419.8148 1435.6488 1473.5294 1485.7228 1503.0452 1759.7659 1771.2873 2912.6322 3022.1673 3062.2499 3111.9741 3125.2926 3159.7082 3177.5994 3189.5786 Zero-point correction (Hartree): 0.136819 isoprene4NO31OE.pppt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75064030 Electronic state : 2-A Cartesian coordinates (Angs): O -3.158800 -1.244913 0.595932 C -2.671585 -0.568652 -0.486605 C -1.489396 0.325567 -0.198041 C -0.437602 0.293854 -1.010856 C 0.777867 1.155141 -0.845846 O 1.571541 0.802214 0.310483 N 2.214496 -0.413869 0.201113 O 2.787948 -0.734847 1.193467 O 2.135015 -0.991383 -0.847644 H -2.481264 -1.246528 -1.328270 H -3.528167 0.060418 -0.802034 C -1.622517 1.184512 1.019244 H -0.427341 -0.402581 -1.840202 H 1.410906 1.128465 -1.728343 H 0.521465 2.188315 -0.622730 H -2.544179 1.768471 0.970492 H -0.779771 1.856852 1.153837 H -1.699353 0.552565 1.904182 Rotational constants (GHz): 2.4152400 0.6808700 0.6604900 Vibrational harmonic frequencies (cm-1): 30.9365 52.0899 71.1433 96.4208 124.0877 174.8644 249.2259 276.3680 359.7789 401.1042 406.6077 552.4102 586.2908 660.5540 732.9733 770.3229 802.8430 823.2441 905.0282 934.6850 981.8320 1020.9097 1033.8710 1051.5081 1077.8236 1122.9089 1165.3657 1238.2392 1309.1767 1325.1622 1367.5152 1368.3769 1388.1640 1423.1322 1430.7285 1477.8674 1485.4296 1507.4053 1756.9741 1765.3736 2907.9784 3025.2324 3063.1202 3116.3870 3122.1340 3164.6187 3169.2082 3192.8794 Zero-point correction (Hartree): 0.136850 isoprene4NO31OE.tptt ~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75039661 Electronic state : 2-A Cartesian coordinates (Angs): O -4.174197 -0.254028 -0.328217 C -3.029455 -0.826467 0.150330 C -1.805303 0.057993 0.086576 C -0.685417 -0.444605 -0.422682 C 0.617244 0.264155 -0.569360 O 1.572024 -0.533683 0.167404 N 2.871498 -0.079471 0.078310 O 3.649959 -0.757789 0.671163 O 3.068249 0.916450 -0.561434 H -3.268820 -1.031849 1.212931 H -2.855528 -1.809444 -0.305023 C -2.011648 1.439216 0.624027 H -0.690688 -1.466177 -0.788507 H 0.935011 0.304216 -1.611068 H 0.610960 1.272621 -0.167118 H -2.759554 1.958443 0.024797 H -1.104083 2.034189 0.641243 H -2.408579 1.384943 1.639903 Rotational constants (GHz): 4.3474400 0.4708900 0.4500100 Vibrational harmonic frequencies (cm-1): 27.4377 50.4888 66.1193 79.2317 136.7887 143.3898 251.3746 270.6376 300.4414 337.8069 458.0225 509.1770 581.6038 643.8464 748.7560 760.8274 809.7832 823.8562 912.0472 958.6024 999.9871 1026.2723 1051.9401 1067.2455 1074.0370 1127.5336 1170.0378 1230.5358 1279.0654 1323.8852 1354.9469 1367.9375 1391.6470 1427.2739 1442.1178 1481.1158 1490.2730 1515.3914 1755.8042 1777.1747 2911.8417 3025.4827 3066.9758 3095.5536 3122.5383 3160.5204 3173.2767 3183.4718 Zero-point correction (Hartree): 0.136608 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------- TS.isoprene4NO31OE.epoxy.mpmt 2.058e+42 0.00 0.00 4.116e+42 30.5 TS.isoprene4NO31OE.epoxy.mptt 9.573e+42 0.99 0.99 3.586e+42 26.5 TS.isoprene4NO31OE.epoxy.pcmt 2.023e+42 0.40 0.40 2.043e+42 15.1 TS.isoprene4NO31OE.epoxy.mctt 2.693e+42 0.98 0.98 1.028e+42 7.6 TS.isoprene4NO31OE.epoxy.mmpt 1.671e+42 0.71 0.71 1.003e+42 7.42 TS.isoprene4NO31OE.epoxy.mmtt 6.625e+42 1.56 1.56 9.584e+41 7.09 TS.isoprene4NO31OE.epoxy.pppt 3.010e+42 1.22 1.22 7.661e+41 5.67 TS.isoprene4NO31OE.epoxy.pcpt 2.077e+42 3.33 3.33 1.506e+40 0.111 Total 1.351e+43 100 TS.isoprene4NO31OE.epoxy.mctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73685776 Electronic state : 2-A Cartesian coordinates (Angs): O 3.315491 -0.462684 0.535473 C 3.116899 0.199195 -0.650674 C 1.720427 0.189322 -0.118220 C 0.924016 -0.886783 -0.397929 C -0.467389 -1.024197 0.117773 O -1.229745 0.056164 -0.472991 N -2.546060 0.109549 -0.054377 O -2.918280 -0.735476 0.710780 O -3.152672 1.017976 -0.527375 H 3.555348 1.197860 -0.708277 H 3.292135 -0.386110 -1.555179 C 1.280883 1.358623 0.702698 H 1.325882 -1.692182 -0.996518 H -0.916978 -1.971672 -0.166262 H -0.511218 -0.925430 1.203392 H 0.576497 1.069670 1.481374 H 0.789162 2.091737 0.061688 H 2.144228 1.824482 1.171452 Rotational constants (GHz): 3.7446800 0.5982200 0.5649000 Vibrational harmonic frequencies (cm-1): i550.5569 45.3372 57.0602 78.7120 149.6258 163.1837 206.6730 267.6860 275.1282 298.0689 402.8410 443.7474 576.5973 606.4542 741.4745 782.7528 805.1258 822.0570 953.7844 967.9068 984.8888 1023.1998 1045.6842 1059.2759 1123.5163 1133.9072 1168.5861 1247.6313 1267.4372 1288.1992 1357.3364 1380.6062 1425.2984 1431.9141 1470.8290 1493.3629 1510.5053 1527.0765 1548.0020 1758.0916 3044.5841 3070.3814 3082.7903 3109.5245 3135.2713 3155.2183 3162.3692 3211.9074 Zero-point correction (Hartree): 0.136375 TS.isoprene4NO31OE.epoxy.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73753466 Electronic state : 2-A Cartesian coordinates (Angs): O 1.960795 -1.450481 -0.428706 C 2.778252 -0.384362 -0.703462 C 1.653449 0.308155 -0.000042 C 0.595219 0.737920 -0.752468 C -0.601653 1.444980 -0.224034 O -1.823683 0.769382 -0.591449 N -2.077376 -0.383676 0.136645 O -1.360426 -0.621322 1.066609 O -3.015178 -0.992212 -0.267610 H 3.720844 -0.360522 -0.151972 H 2.907318 -0.144878 -1.760765 C 1.762022 0.472019 1.483793 H 0.602619 0.539146 -1.817458 H -0.570316 1.590781 0.851841 H -0.734948 2.410740 -0.711236 H 0.807425 0.302782 1.976625 H 2.113600 1.476677 1.726146 H 2.479289 -0.244196 1.876826 Rotational constants (GHz): 2.5102900 0.7876800 0.7531500 Vibrational harmonic frequencies (cm-1): i559.1750 51.9513 64.2318 87.4967 128.3706 153.5182 233.8733 257.3244 348.3142 373.0246 411.1082 452.7341 514.8627 637.2989 695.2195 761.5477 816.9719 839.2370 924.2832 969.3026 983.8053 1011.4677 1041.6461 1060.7793 1123.7547 1151.6674 1168.6825 1246.3347 1278.7600 1305.0994 1348.2170 1383.8855 1411.5145 1429.0292 1473.7042 1485.7124 1506.3359 1529.3071 1557.6722 1767.0793 3041.5083 3068.8356 3100.0773 3106.0640 3142.9864 3165.5142 3171.1300 3190.3401 Zero-point correction (Hartree): 0.136625 TS.isoprene4NO31OE.epoxy.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73585031 Electronic state : 2-A Cartesian coordinates (Angs): O -2.830221 -1.102601 -0.751355 C -3.225908 -0.571103 0.449738 C -1.991585 0.231134 0.185881 C -0.798478 -0.252304 0.648266 C 0.506626 0.439799 0.496935 O 1.427788 -0.557795 0.008344 N 2.730017 -0.109485 -0.104713 O 3.484767 -0.947481 -0.482343 O 2.946576 1.036484 0.177872 H -4.146866 0.015592 0.424263 H -3.186955 -1.248802 1.304571 C -2.151147 1.513258 -0.571925 H -0.786209 -1.202265 1.167509 H 0.467358 1.272129 -0.201741 H 0.876380 0.809388 1.455486 H -1.370966 1.645177 -1.319061 H -2.121081 2.363244 0.112025 H -3.110105 1.518374 -1.083573 Rotational constants (GHz): 3.5198900 0.5509600 0.5112100 Vibrational harmonic frequencies (cm-1): i556.0984 24.3169 57.0279 78.1027 128.2747 137.2972 209.1958 271.5619 284.3610 304.9284 414.4601 440.7104 511.2097 638.3271 740.1812 765.7155 821.6909 832.7658 950.4577 984.2642 988.5959 1014.5001 1047.0301 1067.9504 1123.5050 1158.0789 1168.4663 1244.1521 1268.1817 1290.1889 1347.1193 1381.2468 1419.9883 1434.1290 1476.4915 1495.8091 1510.0686 1529.3587 1557.3364 1759.8747 3043.2910 3068.6409 3073.2996 3108.0926 3136.6223 3148.7349 3166.0034 3199.8815 Zero-point correction (Hartree): 0.136283 TS.isoprene4NO31OE.epoxy.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96154888 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86191470 T1 diagnostic: 0.027346 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81903589 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83554228 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84011896 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85153973 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86643052 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84233187 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73858792 Electronic state : 2-A Cartesian coordinates (Angs): O 3.170830 -0.681265 -0.066400 C 2.590548 -0.010978 -1.113509 C 1.528730 0.160259 -0.074092 C 0.561139 -0.800530 0.018533 C -0.530999 -0.803382 1.028699 O -1.828969 -0.935704 0.408508 N -2.271983 0.206893 -0.232502 O -1.612994 1.202763 -0.115236 O -3.288712 0.045591 -0.827835 H 3.077100 0.923827 -1.399851 H 2.322031 -0.622849 -1.976774 C 1.605843 1.362668 0.815403 H 0.593555 -1.643395 -0.660925 H -0.495300 -1.699763 1.648165 H -0.520965 0.076053 1.665825 H 1.524457 1.097022 1.867508 H 0.794964 2.049895 0.568958 H 2.555217 1.871652 0.672109 Rotational constants (GHz): 3.0573100 0.6838500 0.6546300 Vibrational harmonic frequencies (cm-1): i547.6360 54.2325 62.6483 82.1177 119.8939 157.5155 210.7407 246.6341 335.0468 362.9933 408.8511 475.5364 504.5716 638.5370 698.1487 774.5268 817.1845 837.6384 926.0562 954.6681 987.9925 1015.8233 1048.5126 1059.8754 1122.7638 1151.1406 1170.1006 1248.7252 1280.8414 1304.0492 1348.3918 1385.3963 1411.0924 1429.4187 1474.7315 1487.8915 1503.7111 1527.6241 1555.0881 1759.8473 3044.2218 3073.9711 3096.8031 3109.0607 3141.3217 3165.9352 3169.3544 3193.7007 Zero-point correction (Hartree): 0.136542 TS.isoprene4NO31OE.epoxy.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73654821 Electronic state : 2-A Cartesian coordinates (Angs): O 3.248207 -0.445532 0.936408 C 3.166115 -0.806644 -0.385583 C 1.956990 0.062824 -0.268212 C 0.776456 -0.518146 0.102752 C -0.479384 0.238556 0.344711 O -1.533010 -0.571001 -0.213457 N -2.799783 -0.053820 -0.019852 O -2.886164 0.996141 0.553201 O -3.660976 -0.742429 -0.466273 H 3.943310 -0.395773 -1.033645 H 2.979765 -1.864933 -0.577267 C 2.118865 1.528296 -0.538089 H 0.750710 -1.582083 0.299606 H -0.667821 0.371014 1.413005 H -0.482371 1.216249 -0.132646 H 1.648637 2.139532 0.229657 H 1.672992 1.781782 -1.501956 H 3.174544 1.784202 -0.570294 Rotational constants (GHz): 3.9329400 0.5203600 0.4925000 Vibrational harmonic frequencies (cm-1): i551.7997 18.3745 57.3980 89.2585 113.7061 143.0849 185.1948 236.4123 277.2026 300.0004 407.3793 456.1088 503.1900 643.3039 740.0517 769.1421 822.0339 829.6781 950.2979 977.4951 986.4751 1017.0279 1053.5095 1073.1511 1124.7771 1157.0449 1169.9771 1244.6530 1265.4851 1287.6559 1345.5078 1380.9982 1417.8531 1432.2293 1477.2841 1499.2534 1503.7867 1529.1441 1556.7786 1761.4851 3044.3564 3062.0964 3067.2331 3109.4886 3133.4306 3143.0031 3167.4073 3203.2864 Zero-point correction (Hartree): 0.136083 TS.isoprene4NO31OE.epoxy.pcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73802282 Electronic state : 2-A Cartesian coordinates (Angs): O -3.173974 -0.424491 0.186585 C -2.566115 -0.284838 -1.036940 C -1.452347 0.142777 -0.137282 C -0.606184 -0.814971 0.351692 C 0.510841 -0.512601 1.293855 O 1.446609 0.454471 0.766317 N 2.206812 -0.018321 -0.288102 O 2.103658 -1.178981 -0.570015 O 2.888326 0.820242 -0.786994 H -2.406834 -1.208967 -1.595331 H -2.956635 0.519755 -1.663915 C -1.338694 1.600059 0.180581 H -0.762907 -1.846160 0.068080 H 0.155063 -0.002120 2.189108 H 1.048379 -1.410321 1.583705 H -0.656938 2.080242 -0.523265 H -0.954244 1.773394 1.184187 H -2.315526 2.069932 0.095568 Rotational constants (GHz): 2.8597800 0.7232200 0.6976300 Vibrational harmonic frequencies (cm-1): i549.9182 41.1149 62.7548 81.3590 147.2028 181.1144 208.0882 254.9447 312.5153 382.9834 397.8351 452.9485 565.8008 647.5607 716.0650 767.7787 809.1680 830.0928 928.5260 958.4021 984.8207 1007.6317 1034.6511 1055.5812 1121.8122 1136.9816 1169.7380 1249.5488 1284.4418 1299.2531 1360.1276 1380.9440 1420.6185 1426.3388 1470.5731 1490.2846 1494.0483 1525.5923 1548.2305 1759.3868 3044.8599 3069.8466 3096.2679 3109.9487 3135.3950 3164.2964 3165.1722 3217.3150 Zero-point correction (Hartree): 0.136622 TS.isoprene4NO31OE.epoxy.pcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73340265 Electronic state : 2-A Cartesian coordinates (Angs): O 2.493794 -0.434689 1.068258 C 2.913398 -0.124479 -0.199975 C 1.427312 -0.039287 -0.354729 C 0.855812 1.186791 -0.129874 C -0.568788 1.617957 -0.202766 O -1.484847 0.647866 -0.716081 N -1.975942 -0.247482 0.222670 O -2.696140 -1.064673 -0.255433 O -1.629671 -0.108778 1.359358 H 3.467777 0.810900 -0.302586 H 3.371178 -0.941880 -0.760708 C 0.706024 -1.301769 -0.730124 H 1.520488 1.989128 0.169794 H -0.915652 1.971465 0.769256 H -0.669602 2.441674 -0.911378 H 0.110543 -1.158944 -1.630482 H 0.053174 -1.637288 0.073660 H 1.426048 -2.095772 -0.910252 Rotational constants (GHz): 2.6047700 0.8507100 0.7848000 Vibrational harmonic frequencies (cm-1): i560.0656 23.8130 77.6374 85.2534 150.8355 218.2123 229.1368 251.6934 299.6635 389.6580 415.8093 427.4025 585.5441 675.1430 696.0177 757.5092 810.8995 822.3548 913.8750 940.7875 991.6885 1001.8433 1037.2575 1058.6982 1121.5155 1150.4358 1168.5469 1249.5852 1282.6845 1313.2675 1369.2368 1382.7875 1419.1889 1428.2503 1474.9939 1487.2044 1512.2365 1524.6051 1557.1879 1768.6198 3041.3528 3075.9833 3083.7490 3104.9743 3112.6542 3153.1856 3163.7564 3180.2626 Zero-point correction (Hartree): 0.136660 TS.isoprene4NO31OE.epoxy.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73672854 Electronic state : 2-A Cartesian coordinates (Angs): O 1.918238 -1.399271 -0.668789 C 2.748318 -0.818408 0.255405 C 1.682718 0.228102 0.170569 C 0.595267 0.119408 0.991726 C -0.545757 1.081185 0.948274 O -1.389420 0.895345 -0.213357 N -2.138142 -0.268980 -0.184999 O -2.079903 -0.938880 0.807710 O -2.766339 -0.445716 -1.178585 H 2.833053 -1.340576 1.210268 H 3.716423 -0.487250 -0.127718 C 1.860077 1.323675 -0.834807 H 0.527830 -0.722161 1.666495 H -1.156824 1.023199 1.844397 H -0.208403 2.106215 0.805999 H 2.286975 2.204840 -0.350424 H 0.918656 1.603461 -1.302530 H 2.544934 0.999539 -1.614338 Rotational constants (GHz): 2.4229700 0.7892500 0.7455500 Vibrational harmonic frequencies (cm-1): i561.0743 32.8830 63.3623 85.7863 119.2547 148.0650 216.6890 250.7053 344.9728 390.2026 400.8123 432.1746 558.9361 634.8528 709.9877 782.9266 813.7833 832.4789 928.3167 953.7166 983.8962 1008.3685 1033.3103 1057.2764 1125.5861 1142.1724 1170.9344 1249.9703 1284.1100 1308.5945 1356.6232 1380.6624 1420.1064 1423.4421 1472.2681 1493.7741 1505.4767 1526.9951 1549.1002 1764.4829 3042.1173 3062.7817 3107.8326 3111.6366 3138.0369 3166.2584 3168.6528 3218.3717 Zero-point correction (Hartree): 0.136628 ################################################################################# 4-NO3-isoprene-3-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- isoprene4NO33O.tppt 6.966e+42 0.74 0.74 1.994e+42 12.2 isoprene4NO33O.pppt 4.156e+42 0.57 0.57 1.591e+42 9.72 isoprene4NO33O.tpmt 3.628e+42 0.51 0.51 1.521e+42 9.3 isoprene4NO33O.ltpt 1.431e+42 0.00 0.00 1.431e+42 8.75 isoprene4NO33O.ltmt 1.749e+42 0.15 0.15 1.352e+42 8.26 isoprene4NO33O.htmt 4.297e+42 0.74 0.74 1.228e+42 7.5 isoprene4NO33O.hptt 5.110e+42 1.02 1.02 9.173e+41 5.61 isoprene4NO33O.hppt 3.774e+42 0.86 0.86 8.776e+41 5.36 isoprene4NO33O.httt 5.348e+42 1.13 1.13 7.936e+41 4.85 isoprene4NO33O.tttt 7.915e+42 1.38 1.38 7.726e+41 4.72 isoprene4NO33O.tptt 8.944e+42 1.68 1.68 5.198e+41 3.18 isoprene4NO33O.pptt 6.729e+42 1.63 1.63 4.326e+41 2.64 isoprene4NO33O.pttt 9.347e+42 1.88 1.88 3.875e+41 2.37 isoprene4NO33O.cptt 6.917e+42 1.72 1.72 3.764e+41 2.3 isoprene4NO33O.ltpm 7.220e+42 1.84 1.84 3.203e+41 1.96 isoprene4NO33O.lmtt 3.860e+42 1.56 1.56 2.790e+41 1.71 isoprene4NO33O.cmtt 2.924e+42 1.56 1.56 2.094e+41 1.28 isoprene4NO33O.cmmt 1.030e+42 1.04 1.04 1.773e+41 1.08 isoprene4NO33O.hmtt 3.653e+42 1.83 1.83 1.657e+41 1.01 isoprene4NO33O.ctmt 2.025e+42 1.55 1.55 1.482e+41 0.905 isoprene4NO33O.lttt 4.409e+42 2.03 2.03 1.432e+41 0.875 isoprene4NO33O.tmmt 5.295e+42 2.24 2.24 1.205e+41 0.736 isoprene4NO33O.ptpp 1.154e+43 2.73 2.73 1.154e+41 0.705 isoprene4NO33O.cmpt 9.808e+41 1.29 1.29 1.114e+41 0.681 isoprene4NO33O.cttt 3.147e+42 2.12 2.12 8.845e+40 0.541 isoprene4NO33O.tmpp 2.622e+42 2.03 2.03 8.541e+40 0.522 isoprene4NO33O.pmpt 3.036e+42 2.49 2.49 4.549e+40 0.278 isoprene4NO33O.hmpt 2.740e+42 2.46 2.46 4.319e+40 0.264 isoprene4NO33O.pmtt 6.635e+42 3.01 3.01 4.098e+40 0.25 isoprene4NO33O.lmpt 2.392e+42 2.44 2.44 3.905e+40 0.239 isoprene4NO33O.ptpt 3.197e+42 2.92 2.92 2.302e+40 0.141 isoprene4NO33O.hpmt 5.769e+42 3.67 3.67 1.169e+40 0.0715 Total 1.636e+43 100 isoprene4NO33O.cmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74996820 Electronic state : 2-A Cartesian coordinates (Angs): C -1.009131 0.818951 1.550186 C -1.294423 0.644729 0.268629 C -1.356069 -0.748396 -0.327128 O -1.592182 -1.743518 0.582004 H -2.094146 -0.782077 -1.143336 C -0.013837 -1.137928 -0.998565 O 1.065873 -1.078688 -0.074834 N 1.740724 0.139312 -0.013305 O 2.498999 0.193541 0.897630 O 1.516727 0.950139 -0.865161 H -0.947242 1.812594 1.973673 H -0.837810 -0.025531 2.203334 C -1.565137 1.755886 -0.698866 H -1.425815 2.725353 -0.226354 H -0.896182 1.699709 -1.560021 H -2.588927 1.695417 -1.074649 H -0.048487 -2.178912 -1.309276 H 0.169787 -0.492984 -1.852884 Rotational constants (GHz): 1.8417300 1.1606200 0.9834300 Vibrational harmonic frequencies (cm-1): 61.5786 84.2166 108.0941 117.1301 178.0968 203.8808 251.3749 291.1402 363.4207 421.5898 453.6191 506.6371 586.4302 661.3394 683.6145 745.8503 793.9298 806.1008 905.2584 929.6750 950.9534 978.9850 986.8408 1012.2157 1050.2346 1077.6618 1120.2855 1229.7404 1257.2815 1286.4628 1362.6180 1374.3566 1410.7750 1412.9579 1444.5669 1477.7718 1485.7708 1492.2888 1750.9378 1774.3692 2978.6304 3054.8343 3108.8739 3122.4829 3155.4543 3171.8973 3184.1542 3261.2961 Zero-point correction (Hartree): 0.136981 isoprene4NO33O.cmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74976817 Electronic state : 2-A Cartesian coordinates (Angs): C 1.340356 -0.535175 1.630269 C 1.477421 -0.364473 0.324776 C 1.031597 0.926365 -0.333514 O 0.744904 1.959539 0.516149 H 1.876785 1.328480 -0.924685 C -0.102276 0.692573 -1.358668 O -0.941830 -0.421095 -1.039128 N -1.705106 -0.265011 0.107506 O -2.335985 -1.233905 0.382629 O -1.650213 0.794709 0.662583 H 1.650831 -1.456718 2.104413 H 0.922550 0.243546 2.253362 C 2.046489 -1.396501 -0.602915 H 2.402805 -2.261127 -0.048026 H 1.296640 -1.739839 -1.318269 H 2.882213 -0.986300 -1.175197 H -0.690457 1.601989 -1.457319 H 0.297838 0.394316 -2.324366 Rotational constants (GHz): 1.8549900 1.1431900 1.0342700 Vibrational harmonic frequencies (cm-1): 60.5606 77.8346 88.4300 150.6770 183.6502 197.3740 269.6041 314.3421 364.6550 404.2644 451.7944 533.8615 586.9516 666.2559 715.7840 742.1516 813.4347 826.9573 908.9995 942.8900 955.6055 982.8584 1015.0896 1043.9925 1066.8893 1077.5661 1129.8136 1169.7091 1240.1898 1293.4886 1349.8080 1371.6010 1410.7330 1415.8773 1446.1069 1480.5710 1486.3709 1497.3043 1754.4935 1767.7507 2925.0096 3050.9510 3105.2102 3113.5344 3153.8495 3171.3287 3174.8003 3260.8452 Zero-point correction (Hartree): 0.137173 isoprene4NO33O.cmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74917535 Electronic state : 2-A Cartesian coordinates (Angs): C 2.688779 -0.392400 1.093698 C 1.918793 -0.430452 0.018404 C 1.210725 0.820724 -0.478536 O 1.380707 1.921121 0.314975 H 1.696615 1.120156 -1.429281 C -0.258016 0.601413 -0.836490 O -0.868201 0.089138 0.354930 N -2.220623 -0.167611 0.228707 O -2.716591 -0.577667 1.228514 O -2.723295 0.041718 -0.839991 H 3.201471 -1.282144 1.433876 H 2.824069 0.519138 1.657182 C 1.685076 -1.671179 -0.791552 H 2.345005 -2.470858 -0.464258 H 0.655255 -2.019429 -0.687618 H 1.862779 -1.490987 -1.854652 H -0.716895 1.548938 -1.109212 H -0.377037 -0.114662 -1.647555 Rotational constants (GHz): 2.2941400 0.7772900 0.7269900 Vibrational harmonic frequencies (cm-1): 50.9007 55.0401 67.0064 134.7114 160.3708 221.1221 258.8110 296.6417 367.4230 397.9949 455.9408 508.3868 587.3990 647.1734 726.2484 778.0809 821.9446 831.0726 945.9541 954.4456 967.7813 979.5765 1012.3399 1030.5946 1064.6783 1106.2568 1123.0572 1152.2299 1250.5469 1271.4277 1327.2547 1365.2874 1410.9208 1428.4717 1444.7318 1487.1630 1493.0065 1514.7709 1753.7682 1762.6336 2909.7395 3049.3434 3101.9027 3105.0252 3154.1347 3164.2926 3177.1381 3268.1246 Zero-point correction (Hartree): 0.137016 isoprene4NO33O.cptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74855233 Electronic state : 2-A Cartesian coordinates (Angs): C -3.274476 -0.432199 0.641401 C -2.319430 0.185857 -0.036728 C -1.010546 -0.524381 -0.343906 O -0.996203 -1.846453 0.004002 H -0.889613 -0.550013 -1.444446 C 0.191516 0.218937 0.236320 O 1.338903 -0.355582 -0.398162 N 2.544442 0.142045 0.056763 O 3.487116 -0.349985 -0.475795 O 2.506252 0.988728 0.905539 H -4.213940 0.063556 0.846540 H -3.149415 -1.445784 0.994532 C -2.451187 1.589528 -0.554330 H -3.483580 1.924233 -0.485082 H -1.836322 2.290280 0.012806 H -2.136216 1.654933 -1.598015 H 0.154327 1.284670 0.022119 H 0.239856 0.063688 1.312999 Rotational constants (GHz): 3.0588500 0.6364900 0.5725000 Vibrational harmonic frequencies (cm-1): 32.8409 52.4590 65.9275 123.4533 153.3096 183.8621 245.2262 299.0680 309.0169 376.5052 457.1149 507.3705 551.3500 646.2097 724.7677 755.6999 821.5732 858.6451 935.6793 958.8677 971.6438 984.9473 1018.6012 1059.0143 1061.0258 1096.0075 1120.0434 1159.9055 1241.5202 1286.5955 1327.6848 1361.9673 1412.7255 1425.8649 1448.0960 1487.1682 1497.1109 1506.9329 1748.5716 1762.0205 2924.5511 3055.3323 3101.0793 3109.8471 3152.2374 3163.0450 3175.8763 3265.1137 Zero-point correction (Hartree): 0.136652 isoprene4NO33O.ctmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74927066 Electronic state : 2-A Cartesian coordinates (Angs): C -2.764076 0.880097 0.390071 C -1.539274 0.708133 -0.085751 C -1.015778 -0.695857 -0.328951 O -1.976275 -1.663632 -0.399256 H -0.558257 -0.724905 -1.336338 C 0.042502 -1.178749 0.682155 O 1.062416 -0.224030 0.992770 N 1.975864 0.001038 -0.019735 O 2.772392 0.842176 0.247812 O 1.866927 -0.649721 -1.022227 H -3.161652 1.873305 0.551823 H -3.405545 0.038648 0.613574 C -0.623088 1.847757 -0.432744 H -1.179708 2.781263 -0.478111 H 0.170144 1.969162 0.305641 H -0.147177 1.686162 -1.402849 H -0.439616 -1.327946 1.645808 H 0.485372 -2.109574 0.337133 Rotational constants (GHz): 2.2856900 0.9545900 0.7878900 Vibrational harmonic frequencies (cm-1): 43.7321 61.9251 75.5226 134.6799 179.8434 251.3308 278.6658 332.4029 337.4946 374.7865 422.8665 554.9681 564.7301 664.8022 716.1389 736.4766 779.7114 822.9849 929.4040 952.0851 970.4888 981.6162 1027.8690 1059.8004 1064.9148 1107.0384 1121.7023 1174.1244 1226.1029 1296.3273 1328.8506 1372.0368 1413.1111 1416.7880 1449.9253 1481.6644 1492.2501 1508.0929 1744.2201 1761.4124 2927.9726 3057.2360 3111.6180 3118.2538 3149.6030 3168.6446 3174.3772 3255.3703 Zero-point correction (Hartree): 0.137091 isoprene4NO33O.cttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74813290 Electronic state : 2-A Cartesian coordinates (Angs): C -3.231006 0.424229 0.443605 C -1.973972 0.550098 0.045738 C -1.189114 -0.661385 -0.437295 O -1.890853 -1.830138 -0.382298 H -0.999054 -0.527118 -1.521889 C 0.185227 -0.824957 0.232961 O 1.078677 0.056963 -0.462818 N 2.369903 0.065134 0.036236 O 3.091952 0.809552 -0.546799 O 2.603957 -0.652912 0.965752 H -3.787234 1.288465 0.781551 H -3.734435 -0.531473 0.434978 C -1.238168 1.857624 0.038471 H -1.910875 2.669122 0.305912 H -0.408980 1.854709 0.748342 H -0.807790 2.063258 -0.943068 H 0.151865 -0.560705 1.289056 H 0.519524 -1.853573 0.119891 Rotational constants (GHz): 2.6687000 0.7276100 0.6242500 Vibrational harmonic frequencies (cm-1): 49.8540 52.9412 63.1831 157.4451 164.5126 238.1709 256.2987 294.8245 311.5045 386.2554 435.2687 527.4973 551.3949 658.5340 725.1329 760.1140 803.4682 820.9580 947.7023 953.1817 975.7251 994.5381 1019.8155 1050.3940 1077.6962 1101.0830 1122.5856 1163.9314 1239.5241 1267.1592 1304.5427 1363.1381 1416.4351 1424.0560 1445.7005 1485.8678 1494.5646 1520.6517 1746.7427 1765.1347 2902.2157 3059.6388 3098.0712 3113.1578 3154.7457 3163.3582 3176.8144 3267.5264 Zero-point correction (Hartree): 0.136856 isoprene4NO33O.hmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74806699 Electronic state : 2-A Cartesian coordinates (Angs): C 1.818305 1.574761 -0.042910 C 1.990472 0.261437 -0.010151 C 0.855307 -0.689087 0.407491 O 0.391700 -1.147047 -0.796845 H 1.325290 -1.508965 0.970911 C -0.249882 -0.075775 1.269019 O -1.104240 0.760749 0.491836 N -2.130558 0.092567 -0.176574 O -2.678464 0.783829 -0.972411 O -2.359952 -1.037983 0.135448 H 2.635104 2.221714 -0.336340 H 0.879296 2.046977 0.207815 C 3.256253 -0.432034 -0.409437 H 3.993171 0.281112 -0.771604 H 3.681724 -0.974180 0.437458 H 3.056091 -1.160355 -1.195500 H -0.836892 -0.853205 1.749400 H 0.165037 0.586734 2.025590 Rotational constants (GHz): 2.8928100 0.8086500 0.7516100 Vibrational harmonic frequencies (cm-1): 43.6477 67.1654 73.5171 99.8518 174.3214 220.2216 258.0750 303.0723 315.0930 424.8437 467.5125 523.0354 594.1173 675.9661 701.9763 725.9891 786.4907 816.6356 906.8280 934.4090 963.6693 980.0478 1031.2562 1049.7809 1075.3374 1083.2300 1131.2384 1211.3576 1253.3244 1317.0950 1369.9306 1375.2522 1411.3558 1429.5544 1457.9463 1482.5514 1488.7948 1498.5676 1737.7430 1774.7646 2984.7150 3059.6812 3117.9075 3120.5556 3156.0721 3172.2601 3173.9576 3262.6788 Zero-point correction (Hartree): 0.137336 isoprene4NO33O.hmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74857370 Electronic state : 2-A Cartesian coordinates (Angs): C -1.455140 1.703288 -0.404977 C -1.946919 0.501108 -0.145074 C -1.140229 -0.773309 -0.348491 O -1.284104 -1.655577 0.691314 H -1.630931 -1.312348 -1.185624 C 0.315930 -0.618762 -0.763235 O 0.980456 0.002357 0.344406 N 2.341661 0.154476 0.167406 O 2.885479 0.647008 1.103407 O 2.805998 -0.209847 -0.877077 H -2.069807 2.584600 -0.278213 H -0.438074 1.863396 -0.732811 C -3.344125 0.272426 0.346095 H -3.902601 1.205044 0.365482 H -3.869834 -0.438927 -0.294734 H -3.332105 -0.156419 1.347428 H 0.748530 -1.601047 -0.939320 H 0.423454 -0.005663 -1.656347 Rotational constants (GHz): 2.8136200 0.7124600 0.6596900 Vibrational harmonic frequencies (cm-1): 44.5636 52.4040 69.4731 137.7667 175.6276 183.9261 255.9280 282.7692 337.6483 387.0726 458.4023 523.0062 591.2656 647.2478 714.1458 773.1757 811.4052 821.7455 937.2206 958.7255 964.6309 973.8307 1020.1768 1031.1534 1058.3628 1112.8570 1128.9060 1153.0539 1245.1926 1294.2240 1306.7266 1366.5424 1414.4146 1428.6238 1459.0387 1479.7251 1496.1468 1515.0318 1751.3600 1761.7022 2894.7209 3060.8857 3102.9797 3122.7801 3160.1915 3160.9738 3178.9620 3261.4787 Zero-point correction (Hartree): 0.136845 isoprene4NO33O.hpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74602739 Electronic state : 2-A Cartesian coordinates (Angs): C 2.689063 1.099646 -0.570670 C 2.182170 0.098816 0.136182 C 0.688602 -0.242281 0.032323 O 0.698299 -1.085889 -1.049233 H 0.399729 -0.775735 0.949064 C -0.223890 0.977024 -0.134194 O -1.451107 0.850597 0.598954 N -2.349425 -0.065548 0.076615 O -3.353678 -0.147855 0.709411 O -2.023733 -0.649634 -0.916885 H 3.745072 1.331380 -0.525234 H 2.077657 1.716594 -1.216096 C 2.985995 -0.826104 0.993225 H 4.046485 -0.590858 0.937515 H 2.665282 -0.761664 2.034533 H 2.836739 -1.856971 0.669092 H 0.214362 1.859853 0.323802 H -0.429252 1.155873 -1.188147 Rotational constants (GHz): 3.2015400 0.6845500 0.6644500 Vibrational harmonic frequencies (cm-1): 30.5997 50.5126 74.6572 97.8803 189.7335 213.0891 237.2722 275.3934 358.0181 362.2517 478.9534 497.9622 549.3878 652.1508 707.1852 713.8428 821.0977 849.7547 925.2604 949.7767 964.0963 977.0272 1026.2656 1073.6389 1084.2726 1097.3365 1132.1521 1228.7954 1277.0214 1304.6955 1353.4838 1392.2205 1410.9555 1424.9757 1454.2157 1482.4948 1487.1626 1496.8753 1734.5860 1764.6972 3003.2039 3059.7974 3107.9386 3119.1669 3155.7844 3167.0600 3173.1099 3249.9975 Zero-point correction (Hartree): 0.137232 isoprene4NO33O.hppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75016513 Electronic state : 2-A Cartesian coordinates (Angs): C 2.514571 1.425117 -0.069198 C 2.128841 0.176454 0.153030 C 0.721563 -0.305474 -0.167857 O 0.754012 -1.339227 -1.067179 H 0.327623 -0.775418 0.753530 C -0.249707 0.791499 -0.594387 O -1.559338 0.267199 -0.839823 N -2.305545 0.017193 0.296296 O -3.386586 -0.415409 0.060933 O -1.801153 0.258407 1.360146 H 3.523443 1.737503 0.166305 H 1.860724 2.179435 -0.484383 C 3.030884 -0.878340 0.715637 H 4.030735 -0.485922 0.884933 H 2.637354 -1.251404 1.663651 H 3.092092 -1.728029 0.036271 H -0.299718 1.593564 0.137097 H 0.034175 1.186624 -1.567434 Rotational constants (GHz): 2.9430100 0.6928000 0.6753700 Vibrational harmonic frequencies (cm-1): 40.2203 56.1379 73.2181 109.2140 170.4071 212.3072 272.2614 290.8671 337.0488 407.1694 469.4204 508.8906 538.2229 656.2151 706.4690 726.6632 820.2097 850.3486 927.5208 934.7908 962.8248 979.8350 1009.3764 1047.5212 1068.7606 1107.1936 1136.6937 1170.9252 1251.5027 1298.7726 1326.7306 1371.2188 1411.5808 1415.1775 1457.9076 1480.5822 1485.8273 1500.4705 1746.1772 1761.3573 2930.3057 3060.6246 3114.3331 3123.1623 3158.9953 3174.3184 3175.5010 3254.0923 Zero-point correction (Hartree): 0.136894 isoprene4NO33O.hptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74974387 Electronic state : 2-A Cartesian coordinates (Angs): C -2.348916 1.586241 0.200301 C -2.295004 0.299699 -0.112260 C -0.981333 -0.478353 -0.077180 O -1.066128 -1.370993 0.964771 H -0.939618 -1.082097 -0.999193 C 0.263160 0.389004 0.002765 O 1.350734 -0.524336 -0.191097 N 2.600111 0.054829 -0.085574 O 3.491048 -0.716963 -0.244943 O 2.645127 1.231284 0.143073 H -3.291421 2.117124 0.171943 H -1.477715 2.158561 0.487587 C -3.490353 -0.518141 -0.491407 H -4.402069 0.070585 -0.423475 H -3.390287 -0.889685 -1.513341 H -3.579175 -1.385817 0.161881 H 0.280397 1.149053 -0.776509 H 0.347537 0.855835 0.982382 Rotational constants (GHz): 3.4396800 0.6170900 0.5525500 Vibrational harmonic frequencies (cm-1): 42.0078 62.0542 70.0531 114.7841 168.7581 179.4084 221.6735 278.9040 294.7652 356.7560 473.4129 495.0303 528.7744 650.5397 703.7202 736.6570 821.8164 857.4933 929.9162 961.9863 967.7388 977.8682 1017.1723 1054.8853 1070.3786 1111.6387 1141.1803 1155.2959 1258.0804 1287.0923 1339.9060 1381.7509 1413.4327 1433.8510 1459.2364 1481.5641 1499.1019 1511.7404 1746.4980 1761.5825 2964.1844 3061.7373 3095.9766 3123.6402 3158.7400 3159.3206 3174.2731 3255.5158 Zero-point correction (Hartree): 0.136717 isoprene4NO33O.htmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75016354 Electronic state : 2-A Cartesian coordinates (Angs): C -1.521246 1.582924 0.762743 C -1.703005 0.553022 -0.050596 C -0.859041 -0.710848 0.036719 O -1.650645 -1.802003 0.286206 H -0.460591 -0.906928 -0.977360 C 0.308905 -0.703982 1.022743 O 1.267748 0.336435 0.793854 N 2.118511 0.124087 -0.275285 O 2.897134 1.007486 -0.434745 O 1.984830 -0.891622 -0.901065 H -2.143871 2.463688 0.674975 H -0.751739 1.606199 1.520850 C -2.752665 0.517609 -1.119230 H -3.345637 1.429010 -1.111763 H -2.292055 0.411169 -2.103967 H -3.413484 -0.337327 -0.979108 H -0.047388 -0.493420 2.028870 H 0.794972 -1.675733 1.006215 Rotational constants (GHz): 2.2476200 0.8347800 0.7504900 Vibrational harmonic frequencies (cm-1): 34.8708 55.7677 73.5543 117.9815 161.1739 200.9887 270.0235 289.3782 373.8072 410.1343 434.6902 513.1307 523.8130 667.8055 704.6824 722.9848 754.6032 819.9510 930.4776 958.4681 967.2611 978.6411 1013.6384 1053.5549 1078.5569 1102.2678 1136.4478 1158.9649 1241.7608 1290.5989 1322.7997 1373.2146 1410.6203 1416.3700 1459.2385 1479.7942 1490.4816 1501.3292 1749.0130 1762.3582 2926.6053 3059.7944 3117.5439 3121.8662 3159.2736 3175.3711 3177.3663 3260.3312 Zero-point correction (Hartree): 0.136698 isoprene4NO33O.httt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74953515 Electronic state : 2-A Cartesian coordinates (Angs): C 1.379663 -1.422644 0.987523 C 1.887032 -0.546210 0.134542 C 1.127213 0.707047 -0.283201 O 1.852808 1.823220 0.048261 H 1.107866 0.708719 -1.390180 C -0.304583 0.849011 0.219812 O -1.065625 -0.174294 -0.434221 N -2.410788 -0.170306 -0.113112 O -3.030859 -1.012737 -0.679821 O -2.785840 0.651306 0.674554 H 1.942225 -2.304275 1.264998 H 0.397002 -1.316952 1.424473 C 3.238337 -0.687800 -0.496226 H 3.739850 -1.584487 -0.140288 H 3.147011 -0.750168 -1.582966 H 3.860008 0.178781 -0.273969 H -0.362845 0.734312 1.300875 H -0.685451 1.829828 -0.056060 Rotational constants (GHz): 2.7477600 0.7004600 0.6183800 Vibrational harmonic frequencies (cm-1): 38.0527 50.6614 69.2408 131.7255 169.4068 175.3908 247.8773 290.0466 319.2806 382.6788 450.2774 520.0432 525.3336 654.7284 711.7772 738.3245 778.6296 820.6630 950.5523 962.3741 965.6872 992.1177 1017.2367 1056.3085 1093.7781 1109.2110 1142.7412 1151.7485 1243.0433 1271.5495 1320.3738 1368.3917 1411.8460 1425.2992 1459.2074 1480.0155 1498.7096 1524.7734 1751.2880 1763.3449 2920.9764 3060.2506 3102.9752 3123.2498 3159.5857 3160.4760 3178.0113 3260.0504 Zero-point correction (Hartree): 0.136688 isoprene4NO33O.lmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74839427 Electronic state : 2-A Cartesian coordinates (Angs): C 3.258905 -0.249046 -0.065997 C 1.997380 0.158536 -0.043339 C 0.892710 -0.903311 0.025386 O 0.307094 -0.860422 -1.213437 H 1.361679 -1.872897 0.228419 C -0.133558 -0.630508 1.139168 O -0.984155 0.465295 0.821055 N -2.037943 0.150967 -0.037102 O -2.588323 1.117594 -0.454489 O -2.279043 -1.004727 -0.223969 H 4.071274 0.465218 -0.105499 H 3.519215 -1.298747 -0.043351 C 1.584568 1.598259 -0.103138 H 2.453400 2.228826 -0.278356 H 0.858613 1.761410 -0.898913 H 1.109436 1.913412 0.826646 H -0.727906 -1.518519 1.334795 H 0.375271 -0.320960 2.050211 Rotational constants (GHz): 2.8155600 0.8699400 0.7931200 Vibrational harmonic frequencies (cm-1): 44.9538 54.3255 81.8320 106.2726 196.0387 230.4304 262.7091 289.4759 328.6740 419.0067 454.3098 540.3084 598.3861 682.7970 711.8048 725.7690 792.8681 820.3806 908.2054 933.8030 960.9325 971.4464 1016.5417 1054.2492 1077.9822 1094.3043 1120.1965 1265.9206 1286.5766 1300.0678 1339.4172 1373.2496 1418.5477 1429.4456 1452.7528 1482.8770 1491.4053 1496.5408 1729.7073 1773.7036 3032.5142 3070.0562 3113.0592 3130.7320 3156.9640 3166.7618 3172.0243 3252.2788 Zero-point correction (Hartree): 0.137630 isoprene4NO33O.lmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74878253 Electronic state : 2-A Cartesian coordinates (Angs): C 2.342987 0.324642 1.593293 C 1.913628 0.285697 0.340039 C 1.199303 -0.954802 -0.175220 O 1.321492 -1.159032 -1.523918 H 1.682649 -1.847708 0.262081 C -0.261771 -1.036864 0.266700 O -0.883477 0.138390 -0.270609 N -2.221693 0.264929 0.051510 O -2.722597 1.244201 -0.400707 O -2.708245 -0.597384 0.727090 H 2.820345 1.207230 1.997106 H 2.230156 -0.522513 2.260030 C 2.063272 1.411419 -0.635038 H 2.522775 2.274818 -0.159803 H 2.678619 1.098948 -1.478805 H 1.091234 1.699793 -1.038600 H -0.734486 -1.925003 -0.147878 H -0.341345 -1.030027 1.351798 Rotational constants (GHz): 2.2577900 0.7703300 0.7452000 Vibrational harmonic frequencies (cm-1): 44.4065 58.8916 70.0605 130.7538 158.5529 189.1616 235.7896 270.5642 331.1957 390.8766 458.4922 543.0194 587.2157 645.5650 726.0980 771.1343 808.6939 821.8200 936.5691 953.7897 958.4152 966.3969 1006.6326 1037.8777 1067.5840 1085.2266 1118.2233 1148.6567 1237.7825 1289.0304 1323.0191 1362.4379 1411.4065 1425.4743 1450.6183 1479.6536 1496.5047 1504.2107 1744.2687 1763.8443 2943.3411 3066.3511 3099.6716 3125.8853 3156.5060 3158.3486 3164.4347 3242.3770 Zero-point correction (Hartree): 0.136614 isoprene4NO33O.ltmt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97342646 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87648016 T1 diagnostic: 0.021466 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83985204 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85913059 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84629197 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86377570 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87401131 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86650272 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75132302 Electronic state : 2-A Cartesian coordinates (Angs): C -0.831613 1.677938 -1.065138 C -1.274961 0.764039 -0.214055 C -1.005687 -0.704366 -0.456530 O -2.129941 -1.488966 -0.464436 H -0.597481 -0.829331 -1.472757 C -0.005534 -1.311433 0.550426 O 0.982159 -0.382194 1.003346 N 1.880706 0.021370 0.033306 O 2.637221 0.855247 0.410877 O 1.804589 -0.504733 -1.043414 H -1.002760 2.732922 -0.895488 H -0.281411 1.401175 -1.956085 C -2.031442 1.077953 1.040747 H -2.236799 2.142834 1.118967 H -2.977146 0.533526 1.058402 H -1.460230 0.774985 1.921478 H -0.528514 -1.563495 1.470149 H 0.462594 -2.201819 0.138508 Rotational constants (GHz): 2.0589300 1.0180700 0.8928900 Vibrational harmonic frequencies (cm-1): 54.1292 63.3339 82.1412 144.2030 182.4819 194.4441 241.9379 298.6952 340.7082 404.0409 425.7625 548.2038 576.7606 659.0760 716.1551 764.6578 770.8156 819.1902 926.2047 945.4526 964.8458 973.2119 1025.8139 1051.4823 1071.7890 1096.9708 1101.1712 1180.3923 1248.5421 1291.8688 1326.5605 1365.4531 1409.9865 1414.3151 1455.0836 1481.9088 1488.8646 1498.3937 1746.7655 1765.1543 2970.0718 3054.8750 3110.3081 3113.8197 3156.9177 3159.7235 3172.7595 3244.6133 Zero-point correction (Hartree): 0.136918 isoprene4NO33O.ltpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74842864 Electronic state : 2-A Cartesian coordinates (Angs): C 0.893301 -1.426007 0.895411 C 1.612134 -0.651656 0.096180 C 1.199727 0.777703 -0.232448 O 2.108228 1.659177 0.294646 H 1.308859 0.894555 -1.327912 C -0.220395 1.180226 0.151208 O -1.118135 0.457723 -0.701708 N -2.216979 -0.135033 -0.102463 O -2.897943 -0.723508 -0.879037 O -2.361651 -0.000848 1.079503 H 1.218622 -2.434621 1.114060 H -0.031528 -1.106924 1.356592 C 2.896568 -1.081842 -0.542385 H 3.187385 -2.074417 -0.207117 H 2.793822 -1.098827 -1.629757 H 3.694745 -0.379217 -0.302560 H -0.425769 0.970343 1.195301 H -0.359285 2.243446 -0.036385 Rotational constants (GHz): 2.4488900 0.7878900 0.7013100 Vibrational harmonic frequencies (cm-1): 24.5798 55.2962 69.3926 106.7076 173.4726 184.1175 269.9549 285.2509 349.4183 396.9842 444.6291 516.4448 520.3626 662.2151 718.1646 729.4236 746.7308 812.9544 926.1669 959.9614 976.6206 998.2756 1017.5427 1058.4406 1089.3704 1099.7446 1139.0567 1161.4290 1250.9231 1281.2137 1321.8328 1365.7921 1411.5868 1418.6098 1459.0186 1482.3870 1498.6078 1522.9778 1749.1956 1764.4168 2920.9498 3059.1407 3112.5025 3120.1607 3159.4678 3174.2113 3192.4714 3255.2624 Zero-point correction (Hartree): 0.136721 isoprene4NO33O.ltpt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97298349 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87577237 T1 diagnostic: 0.021176 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84050713 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85880398 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84641062 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86303043 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87184486 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86490098 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75099964 Electronic state : 2-A Cartesian coordinates (Angs): C -0.589998 1.510694 -1.294972 C -1.142004 0.801888 -0.319572 C -1.253769 -0.701226 -0.441544 O -2.429593 -1.226380 0.022971 H -1.241303 -0.977831 -1.511318 C -0.082467 -1.458607 0.215030 O 1.155758 -1.087186 -0.388926 N 1.816302 -0.012554 0.201140 O 2.726444 0.378352 -0.454659 O 1.429889 0.367877 1.267441 H -0.457822 2.580986 -1.206152 H -0.245445 1.043580 -2.209622 C -1.643943 1.383798 0.965769 H -1.467953 2.456130 1.003523 H -2.712181 1.192835 1.072941 H -1.141678 0.922019 1.818750 H -0.052788 -1.288473 1.287500 H -0.181829 -2.521949 0.013510 Rotational constants (GHz): 2.0620200 1.0513100 0.9036200 Vibrational harmonic frequencies (cm-1): 61.3517 78.7414 99.5655 112.3778 174.3519 189.1728 248.5715 270.1546 351.8664 414.3442 416.3715 545.6171 573.6164 654.7848 684.2500 742.7879 765.6721 808.2332 872.3252 925.3839 949.6049 968.2743 1007.1138 1043.8450 1068.1718 1084.6204 1108.4814 1142.9386 1251.9950 1294.5037 1329.9435 1361.2524 1411.2916 1413.5702 1453.1193 1480.4422 1490.6627 1495.5172 1743.3284 1772.6953 2940.8912 3060.9374 3118.9864 3123.0749 3158.3658 3160.0830 3183.4258 3245.0202 Zero-point correction (Hartree): 0.136352 isoprene4NO33O.lttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74879949 Electronic state : 2-A Cartesian coordinates (Angs): C 2.619712 -1.237425 -0.780067 C 1.861240 -0.511023 0.027687 C 1.163273 0.730323 -0.544524 O 1.967742 1.760493 -0.123932 H 1.139055 0.645148 -1.635555 C -0.246357 0.930570 0.004575 O -0.982700 -0.224272 -0.413944 N -2.319035 -0.203217 -0.055217 O -2.916967 -1.165091 -0.418514 O -2.707454 0.747443 0.562101 H 3.137969 -2.115220 -0.416313 H 2.738382 -0.984704 -1.825066 C 1.670042 -0.795323 1.485678 H 2.327646 -1.601265 1.802767 H 1.887185 0.088207 2.086620 H 0.640856 -1.095876 1.691595 H -0.235512 1.005244 1.090042 H -0.694760 1.829667 -0.413358 Rotational constants (GHz): 2.4359900 0.7486200 0.6738000 Vibrational harmonic frequencies (cm-1): 47.0308 52.4342 59.2531 130.1257 171.1721 216.9700 228.6443 302.0716 316.9791 359.2494 443.3194 535.3053 541.7151 652.7398 712.9470 748.5925 772.4242 821.0021 947.4091 955.9900 974.8888 1003.9471 1052.5276 1069.1562 1081.4601 1098.7191 1112.0447 1240.6587 1273.2651 1301.0398 1343.3066 1372.5126 1407.5827 1430.3663 1451.7071 1485.8641 1495.2567 1525.6857 1730.3721 1764.1498 3047.3994 3060.5894 3104.8725 3120.9279 3155.8913 3163.3799 3168.1134 3254.5558 Zero-point correction (Hartree): 0.137386 isoprene4NO33O.pmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74797240 Electronic state : 2-A Cartesian coordinates (Angs): C -1.578328 1.579377 0.305343 C -1.881664 0.306469 0.097421 C -0.875899 -0.808281 0.404453 O -0.200352 -0.420652 1.529500 H -1.436511 -1.739507 0.563391 C 0.084436 -1.020109 -0.776497 O 0.903053 0.127457 -0.964384 N 2.038480 0.171644 -0.154191 O 2.544632 1.246964 -0.141252 O 2.382943 -0.837697 0.384765 H -2.289560 2.356643 0.057959 H -0.624755 1.879184 0.715128 C -3.185595 -0.173456 -0.460582 H -3.813618 0.665874 -0.750984 H -3.027756 -0.806814 -1.337064 H -3.722172 -0.774348 0.275908 H 0.700333 -1.902674 -0.629248 H -0.475232 -1.112439 -1.705615 Rotational constants (GHz): 2.7328700 0.8579700 0.8083000 Vibrational harmonic frequencies (cm-1): 39.5446 57.3403 80.2772 100.4814 175.5841 212.3300 272.0499 284.6612 355.9084 399.2527 453.3827 527.7272 593.0137 677.4833 692.6256 735.6482 809.6719 840.4025 899.1717 928.9679 959.7055 983.0470 1015.0199 1039.5192 1074.7821 1090.5376 1138.2639 1241.7514 1278.5790 1295.3323 1342.2392 1371.6190 1409.7569 1430.6844 1450.6876 1480.7505 1483.3475 1492.9796 1739.0981 1772.3685 3004.8563 3050.2289 3104.1521 3112.7493 3152.1422 3171.7658 3174.6223 3266.8327 Zero-point correction (Hartree): 0.137289 isoprene4NO33O.pmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74672278 Electronic state : 2-A Cartesian coordinates (Angs): C -1.837640 1.485831 0.529308 C -1.915683 0.352006 -0.151745 C -1.186229 -0.903799 0.332590 O -1.236647 -0.897451 1.702372 H -1.734870 -1.769761 -0.064699 C 0.240358 -0.998528 -0.203034 O 0.931430 0.170801 0.239779 N 2.257230 0.217819 -0.134619 O 2.823466 1.187002 0.259984 O 2.678081 -0.689468 -0.797914 H -2.348394 2.371888 0.175577 H -1.261836 1.563412 1.440109 C -2.689600 0.179140 -1.421972 H -3.096395 1.130431 -1.757749 H -2.055773 -0.224117 -2.215280 H -3.513222 -0.522996 -1.280103 H 0.733419 -1.885278 0.192213 H 0.238587 -1.043289 -1.292390 Rotational constants (GHz): 2.3688700 0.7451600 0.7326800 Vibrational harmonic frequencies (cm-1): 30.0437 48.1093 69.2802 130.5067 165.7386 207.6142 225.6928 282.4088 319.3204 347.5602 457.4259 505.2571 588.3799 624.6412 725.6241 772.9969 809.5824 822.1728 925.6017 962.6460 969.5929 985.5567 1018.4959 1041.3568 1073.6426 1088.6351 1127.5871 1231.7206 1261.3395 1306.9369 1336.8913 1365.6893 1411.4003 1434.2586 1452.4804 1483.0054 1492.6648 1507.6453 1739.6901 1758.2672 2993.5386 3051.5772 3087.2338 3105.6370 3142.8917 3152.5161 3174.1866 3266.4117 Zero-point correction (Hartree): 0.136876 isoprene4NO33O.pppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75026364 Electronic state : 2-A Cartesian coordinates (Angs): C -3.168324 -0.445970 0.216337 C -2.074898 0.252151 -0.051933 C -0.765990 -0.459103 -0.332934 O -0.881547 -1.745265 -0.780450 H -0.256368 0.060832 -1.165447 C 0.152446 -0.395381 0.894379 O 1.503094 -0.755174 0.590719 N 2.233391 0.241689 -0.029186 O 3.349086 -0.079428 -0.279290 O 1.680906 1.288951 -0.239107 H -4.106805 0.047905 0.430548 H -3.159046 -1.527779 0.206169 C -2.023755 1.750359 -0.096443 H -2.976941 2.182139 0.199653 H -1.245172 2.150947 0.555153 H -1.787481 2.090061 -1.107167 H 0.124131 0.580274 1.370890 H -0.155250 -1.161215 1.603090 Rotational constants (GHz): 2.7457400 0.7797500 0.6660900 Vibrational harmonic frequencies (cm-1): 42.2619 47.7523 77.9086 112.4447 159.8199 211.6178 264.4601 271.6339 343.9136 409.2467 450.6251 511.0814 552.6370 654.2852 706.4981 734.2756 821.1085 853.1962 905.6490 937.5743 953.1256 975.3155 1019.1971 1025.2250 1067.5336 1076.7246 1119.4249 1168.3485 1227.0366 1305.6025 1335.9436 1358.5322 1408.9748 1421.7099 1449.6505 1476.0442 1487.2507 1492.7101 1748.8620 1760.1174 2934.9428 3057.2794 3108.5945 3120.3248 3154.6644 3169.2474 3180.0162 3255.8864 Zero-point correction (Hartree): 0.136522 isoprene4NO33O.pptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74911665 Electronic state : 2-A Cartesian coordinates (Angs): C 2.809067 0.162804 1.208495 C 2.283843 -0.165011 0.036218 C 0.987572 0.497606 -0.440908 O 1.063072 1.818584 -0.076620 H 0.931425 0.399007 -1.532261 C -0.191341 -0.211600 0.206893 O -1.358740 0.335954 -0.423554 N -2.549761 -0.185670 0.042984 O -3.507863 0.282841 -0.483723 O -2.485659 -1.026543 0.895843 H 3.714240 -0.316389 1.557506 H 2.360820 0.915764 1.841528 C 2.861152 -1.180059 -0.899474 H 3.718030 -1.677582 -0.450664 H 2.117852 -1.935600 -1.163284 H 3.178601 -0.704350 -1.828980 H -0.152236 -1.287235 0.037282 H -0.208645 -0.003052 1.275068 Rotational constants (GHz): 3.0046300 0.6212500 0.5918400 Vibrational harmonic frequencies (cm-1): 29.7874 57.0447 72.8415 108.2987 168.3929 211.5498 221.7703 295.1412 314.7892 341.2804 475.0521 518.6458 525.5590 639.0159 727.2880 752.8645 821.4856 869.6990 915.8520 958.4545 979.9086 982.3644 1015.6254 1066.3360 1082.6517 1092.2409 1129.0398 1234.2160 1255.9112 1298.1390 1354.1466 1371.6543 1411.2713 1426.3325 1449.1279 1481.9903 1492.7673 1496.5136 1735.5661 1761.5935 3020.5065 3053.9673 3091.7525 3109.3852 3153.1092 3156.7139 3172.7940 3261.7183 Zero-point correction (Hartree): 0.137059 isoprene4NO33O.ptpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74625130 Electronic state : 2-A Cartesian coordinates (Angs): C -1.577132 1.110058 1.286154 C -1.236426 0.831549 0.036509 C -1.353145 -0.598156 -0.462891 O -2.440123 -1.282276 0.008701 H -1.521113 -0.574171 -1.556404 C -0.092747 -1.438222 -0.199408 O 1.064801 -0.793531 -0.737070 N 1.864215 -0.098060 0.170355 O 2.667724 0.589877 -0.375239 O 1.683180 -0.272897 1.337097 H -1.497722 2.115298 1.678092 H -1.952344 0.343172 1.952078 C -0.729581 1.850685 -0.940314 H -0.612584 2.821688 -0.464446 H 0.229481 1.555460 -1.369855 H -1.430121 1.955769 -1.772068 H 0.025764 -1.602978 0.867580 H -0.161329 -2.392693 -0.715686 Rotational constants (GHz): 1.9975000 1.0153000 0.8826300 Vibrational harmonic frequencies (cm-1): 16.3712 61.7599 69.4139 82.3866 180.8185 195.9916 212.8537 273.5382 340.6723 393.8096 407.0012 532.6029 555.9733 668.0934 685.9943 734.2068 763.7692 810.8035 899.8113 940.8728 967.4500 977.2165 1015.6704 1036.5646 1069.3033 1085.1142 1107.2201 1158.4642 1222.8998 1291.2772 1315.4351 1367.7018 1415.6810 1416.3716 1451.7701 1482.7218 1491.1854 1498.7497 1745.7932 1770.8924 2925.7802 3054.2592 3109.2484 3119.0425 3153.9312 3164.6932 3183.2938 3250.2827 Zero-point correction (Hartree): 0.135949 isoprene4NO33O.ptpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74730778 Electronic state : 2-A Cartesian coordinates (Angs): C -2.320398 0.183634 1.251930 C -1.697309 0.420733 0.105024 C -0.762932 -0.648469 -0.478357 O -1.670374 -1.600710 -0.862617 H -0.256562 -0.217857 -1.352788 C 0.296955 -1.200514 0.489379 O 1.635190 -0.980464 0.018684 N 2.036406 0.338636 0.066999 O 3.156108 0.507978 -0.294705 O 1.233109 1.145482 0.452843 H -2.998400 0.912164 1.676202 H -2.173767 -0.736759 1.801879 C -1.894544 1.636570 -0.738673 H -2.614617 2.315599 -0.287460 H -0.945527 2.159086 -0.870905 H -2.255575 1.350225 -1.728295 H 0.196257 -0.797372 1.493817 H 0.230461 -2.285545 0.509094 Rotational constants (GHz): 2.2881700 0.8903500 0.7596200 Vibrational harmonic frequencies (cm-1): 37.0066 56.0229 80.9733 115.4843 206.7255 225.2126 243.2566 285.8410 326.3023 409.4092 436.8813 510.2601 543.3397 662.0795 696.8049 710.7048 821.9903 834.4441 935.1985 956.6026 965.8447 993.8848 1030.1145 1063.5511 1072.7888 1101.9598 1133.5724 1219.5076 1278.5710 1309.2535 1339.2023 1386.3482 1407.3135 1428.5736 1450.3409 1481.2484 1493.2215 1495.4721 1726.6638 1757.5534 3006.6227 3057.0105 3115.2254 3116.8141 3153.3676 3167.3466 3176.8989 3252.0089 Zero-point correction (Hartree): 0.137316 isoprene4NO33O.pttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74881380 Electronic state : 2-A Cartesian coordinates (Angs): C -2.161275 0.171911 1.476135 C -1.842286 0.443723 0.217885 C -1.150411 -0.632993 -0.632022 O -1.964597 -1.729808 -0.523602 H -1.113404 -0.272948 -1.667564 C 0.256808 -0.951723 -0.138381 O 0.996578 0.260883 -0.329542 N 2.321033 0.186538 0.058208 O 2.917242 1.202419 -0.111090 O 2.704685 -0.856334 0.505556 H -2.646917 0.914268 2.095494 H -1.951293 -0.791283 1.921438 C -2.124676 1.737793 -0.473787 H -2.593604 2.447868 0.203913 H -1.198348 2.170096 -0.856994 H -2.787324 1.577066 -1.326227 H 0.239982 -1.225162 0.914848 H 0.703461 -1.755215 -0.721920 Rotational constants (GHz): 2.3234600 0.7634600 0.6648800 Vibrational harmonic frequencies (cm-1): 21.1426 56.6536 58.1599 131.5480 163.5511 222.3756 236.2927 286.9340 307.7751 354.2252 428.7515 516.6398 552.8070 654.9581 713.9523 753.8258 780.8613 821.8867 951.6971 960.0651 975.4595 1018.1218 1039.3962 1072.8372 1095.4039 1109.7367 1128.7237 1228.2315 1255.5900 1280.1078 1349.0563 1387.3113 1407.9791 1430.0501 1449.4756 1480.9563 1493.7684 1515.4702 1731.6645 1763.0976 3020.7959 3054.9929 3096.3464 3113.3016 3152.2539 3159.5437 3170.3542 3256.4725 Zero-point correction (Hartree): 0.137170 isoprene4NO33O.tmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74731147 Electronic state : 2-A Cartesian coordinates (Angs): C 0.978489 1.544949 1.280179 C 1.275257 0.782492 0.237659 C 1.365673 -0.727854 0.401690 O 2.088004 -1.359882 -0.572250 H 1.923887 -0.964669 1.326807 C -0.016463 -1.372864 0.575130 O -0.871711 -0.935674 -0.486834 N -1.837489 0.011656 -0.149163 O -2.334796 0.508510 -1.107876 O -2.074366 0.195127 1.007946 H 0.864618 2.615921 1.179858 H 0.826680 1.124834 2.267756 C 1.489184 1.302675 -1.149698 H 1.323662 2.376680 -1.188839 H 2.501729 1.082437 -1.487350 H 0.809328 0.810816 -1.849163 H 0.061000 -2.452280 0.465268 H -0.458352 -1.116378 1.532157 Rotational constants (GHz): 1.9248100 1.0437900 0.9414400 Vibrational harmonic frequencies (cm-1): 35.7076 43.0196 74.5628 86.9174 179.1785 205.4895 245.1329 289.2416 396.7327 403.6853 450.2840 534.0480 586.4698 647.4228 690.2230 730.8977 796.6987 809.0807 909.7409 922.0176 949.4908 960.2578 998.2748 1023.1645 1055.9302 1069.6702 1110.4302 1125.8981 1240.4525 1299.6375 1330.8072 1365.2642 1412.0455 1415.5044 1451.1181 1476.8289 1482.1046 1495.2264 1745.7326 1771.0921 2932.5903 3060.1932 3119.7525 3120.8701 3156.8143 3159.6139 3191.6919 3242.9620 Zero-point correction (Hartree): 0.136234 isoprene4NO33O.tmpp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74851729 Electronic state : 2-A Cartesian coordinates (Angs): C -3.017725 0.056147 -0.630004 C -1.889703 0.242258 0.040765 C -0.980074 -0.950750 0.287838 O -0.287430 -0.876434 1.462868 H -1.553402 -1.886109 0.217318 C 0.092888 -1.087841 -0.827958 O 0.849150 0.101995 -1.002356 N 1.945967 0.240996 -0.145855 O 2.292360 -0.718016 0.474107 O 2.407194 1.335975 -0.177689 H -3.682730 0.879958 -0.851741 H -3.315325 -0.926396 -0.977155 C -1.450906 1.563963 0.590477 H -2.168542 2.339265 0.332174 H -1.360851 1.510192 1.675543 H -0.471448 1.848747 0.204832 H 0.743910 -1.934050 -0.629358 H -0.430470 -1.209396 -1.772769 Rotational constants (GHz): 2.4303800 0.9261100 0.8518100 Vibrational harmonic frequencies (cm-1): 44.3512 61.7591 67.0551 114.8068 185.3719 201.9007 264.7743 291.2845 368.5206 411.1215 455.6679 543.2767 590.4274 674.2718 684.2713 736.7273 798.9701 817.8171 890.6539 920.1981 943.7221 956.6337 981.3956 1033.9759 1065.0641 1090.2283 1117.1887 1252.9218 1276.2657 1309.3763 1346.6745 1367.5259 1411.1058 1414.6440 1453.3081 1472.7653 1480.5803 1496.3106 1744.8138 1777.6923 2998.6318 3070.0984 3121.9094 3129.4460 3157.3811 3157.6328 3187.3805 3242.6891 Zero-point correction (Hartree): 0.137101 isoprene4NO33O.tpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75039949 Electronic state : 2-A Cartesian coordinates (Angs): C -3.115934 -0.960203 -0.076011 C -2.180894 -0.028677 0.048630 C -0.798334 -0.392954 0.542123 O -0.176909 0.568926 1.287249 H -0.845145 -1.259766 1.224444 C 0.086056 -0.821271 -0.649973 O 1.425494 -1.044537 -0.234920 N 2.204681 0.110216 -0.148509 O 3.246527 -0.081285 0.387229 O 1.768541 1.113711 -0.631883 H -4.094649 -0.728651 -0.474719 H -2.934539 -1.986096 0.222344 C -2.367405 1.411738 -0.316665 H -3.334815 1.575904 -0.784995 H -2.290449 2.035306 0.574221 H -1.581194 1.746946 -0.997552 H -0.249514 -1.781962 -1.030871 H 0.047384 -0.079517 -1.443333 Rotational constants (GHz): 3.1594400 0.7596500 0.7030100 Vibrational harmonic frequencies (cm-1): 38.1461 56.1136 70.0566 121.3258 174.0153 190.1411 253.5185 306.3534 337.0709 404.0768 478.8245 527.5692 561.2649 656.2235 687.5466 730.9471 813.5439 840.6086 906.3491 919.5263 938.2397 960.3480 997.2379 1042.9592 1066.3255 1095.1633 1107.9443 1169.8139 1254.8907 1308.9784 1323.3567 1364.2202 1411.0980 1416.8383 1452.4194 1476.9825 1484.5269 1493.9867 1748.6045 1774.6458 2951.0901 3057.7776 3116.5579 3121.5293 3157.7424 3159.7362 3179.6193 3242.5160 Zero-point correction (Hartree): 0.136572 isoprene4NO33O.tppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74984737 Electronic state : 2-A Cartesian coordinates (Angs): C -2.283475 1.665586 -0.087803 C -2.103414 0.352192 -0.081422 C -0.730932 -0.228101 -0.372391 O -0.744799 -1.488089 -0.895451 H -0.237904 0.375419 -1.154938 C 0.150362 -0.154338 0.885654 O 1.464941 -0.668677 0.671580 N 2.314099 0.183901 -0.010740 O 3.395029 -0.274903 -0.187348 O 1.884319 1.258551 -0.334330 H -3.241159 2.104488 0.158435 H -1.477259 2.343889 -0.342284 C -3.175013 -0.643255 0.240303 H -4.096579 -0.143980 0.529629 H -3.368353 -1.281210 -0.622077 H -2.862361 -1.304278 1.052401 H 0.192543 0.865014 1.258615 H -0.248706 -0.814214 1.653737 Rotational constants (GHz): 3.0250900 0.7297800 0.6514000 Vibrational harmonic frequencies (cm-1): 29.1735 37.4203 74.6794 116.1107 182.2737 198.2052 255.7131 274.8317 359.0389 392.1979 472.2457 518.9711 553.9991 656.6353 709.5867 727.1073 819.8191 834.8736 893.3132 933.4179 950.5113 966.1309 1003.8251 1039.2644 1066.2893 1075.9870 1113.4629 1168.9730 1244.6654 1312.7173 1321.5117 1356.8689 1409.8686 1413.4858 1450.8052 1476.1622 1480.0438 1494.2534 1744.6660 1763.1192 2949.8444 3055.9125 3113.9805 3116.1463 3156.5910 3158.1625 3177.6033 3243.3013 Zero-point correction (Hartree): 0.136380 isoprene4NO33O.tptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74824661 Electronic state : 2-A Cartesian coordinates (Angs): C 2.958513 -0.027911 -1.400055 C 2.304910 -0.099988 -0.250171 C 0.996853 0.640979 -0.052523 O 1.007318 1.448209 1.060489 H 0.854819 1.348746 -0.886447 C -0.195480 -0.315450 -0.035087 O -1.352758 0.513067 -0.179109 N -2.551903 -0.167140 -0.079850 O -3.502509 0.537444 -0.197810 O -2.500193 -1.351271 0.102934 H 3.886804 -0.563248 -1.550897 H 2.591637 0.568333 -2.225864 C 2.773880 -0.896087 0.930887 H 3.740436 -1.353990 0.735006 H 2.859458 -0.251829 1.807546 H 2.064072 -1.688219 1.179803 H -0.138683 -1.024171 -0.860102 H -0.242144 -0.854486 0.909563 Rotational constants (GHz): 3.0477000 0.6143500 0.5932700 Vibrational harmonic frequencies (cm-1): 29.2516 54.1713 68.0851 116.5973 154.2969 188.5037 218.4155 251.1470 298.4387 348.4529 473.5220 525.1859 549.4649 649.6299 732.9842 749.5383 821.3905 837.9308 917.1560 957.4660 969.1182 975.5569 1029.8280 1049.6965 1069.7088 1075.8894 1112.2145 1158.1049 1238.0499 1303.8796 1310.1898 1355.8762 1411.6491 1420.3762 1453.5188 1483.6395 1495.8820 1508.2284 1749.5663 1762.2532 2967.4890 3055.5682 3094.7286 3110.6569 3154.6828 3157.1576 3161.4194 3245.2775 Zero-point correction (Hartree): 0.136284 isoprene4NO33O.tttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74842483 Electronic state : 2-A Cartesian coordinates (Angs): C -1.688788 1.834493 -0.459458 C -1.836483 0.609678 0.022794 C -1.157594 -0.569936 -0.643242 O -1.932746 -1.699254 -0.672326 H -1.000040 -0.334995 -1.711839 C 0.214171 -0.898118 -0.040447 O 1.067763 0.189201 -0.413328 N 2.343405 0.115578 0.114522 O 3.036909 1.026875 -0.207451 O 2.597633 -0.826307 0.810434 H -2.134272 2.687750 0.034931 H -1.108641 2.025809 -1.353039 C -2.627472 0.280338 1.253064 H -3.012673 1.182690 1.721672 H -3.462974 -0.373235 1.000958 H -2.014362 -0.253938 1.982995 H 0.161070 -0.974853 1.044443 H 0.588590 -1.831117 -0.456681 Rotational constants (GHz): 2.3740900 0.7453400 0.6582200 Vibrational harmonic frequencies (cm-1): 35.2704 49.7416 61.5460 145.6502 151.3427 181.7711 219.6996 233.1074 312.7716 355.6707 424.9556 528.8602 562.7254 661.6785 722.8425 747.4728 784.5914 820.3894 940.5332 957.5287 962.9432 975.0416 1011.1547 1043.9991 1069.5474 1082.1217 1102.9225 1147.4883 1232.8688 1266.4809 1309.4855 1357.4203 1411.6259 1421.2927 1453.3359 1481.7649 1496.5183 1514.6995 1748.3921 1763.1671 2938.4589 3056.0248 3097.0597 3113.2274 3157.8984 3159.1104 3164.3460 3248.5436 Zero-point correction (Hartree): 0.135973 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.isoprene4NO33O.MACR+CH2O+NO2.ttpt 1.475e+42 0.00 0.00 1.475e+42 48.9 TS.isoprene4NO33O.MACR+CH2O+NO2.tpmt 3.755e+42 0.93 0.93 7.812e+41 25.9 TS.isoprene4NO33O.MACR+CH2O+NO2.ttmt 2.595e+42 1.11 1.11 3.968e+41 13.2 TS.isoprene4NO33O.MACR+CH2O+NO2.tppt 4.995e+42 2.02 2.02 1.646e+41 5.46 TS.isoprene4NO33O.MACR+CH2O+NO2.tmpt 3.086e+42 1.89 1.89 1.278e+41 4.24 TS.isoprene4NO33O.MACR+CH2O+NO2.cpmt 6.944e+42 3.17 3.17 3.280e+40 1.09 TS.isoprene4NO33O.MACR+CH2O+NO2.cppt 6.107e+42 3.78 3.78 1.029e+40 0.341 TS.isoprene4NO33O.MACR+CH2O+NO2.ctmt 7.440e+42 3.95 3.95 9.368e+39 0.311 TS.isoprene4NO33O.MACR+CH2O+NO2.cmmt 1.303e+42 3.05 3.05 7.540e+39 0.25 TS.isoprene4NO33O.MACR+CH2O+NO2.cmpt 3.740e+42 3.87 3.87 5.385e+39 0.179 TS.isoprene4NO33O.MACR+CH2O+NO2.ctpt 3.343e+42 4.05 4.05 3.557e+39 0.118 Total 3.015e+42 100 TS.isoprene4NO33O.MACR+CH2O+NO2.cmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73075853 Electronic state : 2-A Cartesian coordinates (Angs): C -0.842978 0.891120 1.504241 C -1.273312 0.724077 0.259747 C -1.684704 -0.648452 -0.193428 O -1.867561 -1.591233 0.589625 H -2.163406 -0.670995 -1.191305 C 0.099471 -1.239920 -1.035338 O 1.061977 -1.167677 -0.075407 N 1.764594 0.063538 -0.001146 O 2.456077 0.119782 0.957036 O 1.602156 0.839562 -0.891038 H -0.540977 1.863353 1.871246 H -0.796435 0.046663 2.179774 C -1.400137 1.816427 -0.757404 H -0.998909 2.753580 -0.378684 H -0.863509 1.566019 -1.675082 H -2.446863 1.969873 -1.027010 H -0.160046 -2.273613 -1.207756 H 0.206760 -0.562625 -1.871793 Rotational constants (GHz): 1.8341600 1.1132400 0.9534900 Vibrational harmonic frequencies (cm-1): i452.4658 64.8227 87.7520 111.7292 121.0669 153.0602 179.5101 223.3021 293.6727 363.5108 391.8898 416.1078 516.7552 591.9192 617.1838 636.1503 705.0780 736.1452 784.9095 867.8332 877.0289 932.9488 971.4323 991.4032 1020.4587 1056.2451 1080.0322 1170.7203 1233.1106 1276.3366 1377.3439 1386.8892 1409.8875 1439.7835 1467.4340 1481.4874 1489.5229 1551.6279 1736.8881 1801.6356 2925.7969 3055.7704 3107.8637 3154.1693 3155.4729 3165.0093 3256.6994 3286.6363 Zero-point correction (Hartree): 0.133779 TS.isoprene4NO33O.MACR+CH2O+NO2.cmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72916569 Electronic state : 2-A Cartesian coordinates (Angs): C -1.727614 1.606198 0.099630 C -1.954011 0.299391 0.112107 C -0.995062 -0.607716 0.829159 O -0.102434 -0.185771 1.580882 H -1.354965 -1.647499 0.942463 C 0.183945 -1.114662 -0.773180 O 0.915184 -0.001206 -1.022397 N 2.066032 0.161474 -0.181560 O 2.454879 1.277757 -0.191353 O 2.485516 -0.813950 0.348050 H -2.400857 2.290880 -0.398878 H -0.857994 2.011837 0.599848 C -3.130747 -0.369519 -0.531423 H -3.746436 0.349297 -1.066949 H -2.817862 -1.142881 -1.237777 H -3.751236 -0.864097 0.218386 H 0.716779 -1.957936 -0.357824 H -0.533878 -1.266699 -1.567576 Rotational constants (GHz): 2.5817100 0.8292800 0.7960600 Vibrational harmonic frequencies (cm-1): i439.4691 44.4811 59.3254 92.1036 109.6713 138.1675 158.3850 250.2004 297.3776 355.1870 387.9473 420.6287 514.7886 593.4262 614.4397 617.1836 700.0484 730.7995 794.0498 861.9273 864.2187 931.4907 973.4723 990.9290 1018.9146 1053.0587 1075.8757 1174.7755 1230.9057 1274.6977 1379.9422 1388.1588 1410.4404 1441.8197 1465.0417 1481.7901 1492.9374 1557.4918 1739.2924 1818.6073 2934.3011 3049.9130 3099.6974 3152.5295 3153.5575 3166.8411 3257.8618 3280.7140 Zero-point correction (Hartree): 0.133499 TS.isoprene4NO33O.MACR+CH2O+NO2.cpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73008581 Electronic state : 2-A Cartesian coordinates (Angs): C -2.456358 1.362497 -0.483962 C -2.197880 0.179185 0.058561 C -0.913272 -0.016783 0.810465 O -0.142919 0.907822 1.096692 H -0.859286 -0.959999 1.386469 C 0.188249 -0.902525 -0.704459 O 1.407782 -1.103987 -0.147304 N 2.264749 0.047960 -0.144284 O 3.167975 -0.086987 0.605370 O 1.989210 0.921900 -0.898096 H -3.375938 1.549230 -1.022464 H -1.744462 2.171275 -0.381066 C -3.118268 -1.002690 0.002413 H -4.010684 -0.777735 -0.576844 H -2.631540 -1.871099 -0.447576 H -3.424998 -1.299472 1.007166 H -0.307131 -1.851525 -0.857134 H 0.109584 -0.124480 -1.449953 Rotational constants (GHz): 2.9546000 0.7254700 0.6809500 Vibrational harmonic frequencies (cm-1): i433.8406 36.2608 57.9995 63.7876 120.2689 138.0733 151.6610 261.6191 277.9937 320.8363 387.8657 416.7451 489.4388 578.8588 604.1031 625.3913 699.1976 730.0365 790.2635 861.2227 877.5697 956.7786 970.1846 991.9765 1017.7917 1034.0106 1075.1322 1176.6274 1220.9508 1276.6953 1378.2971 1390.3112 1410.1355 1439.9333 1464.0190 1483.3338 1492.4437 1575.3548 1736.4429 1821.1799 2934.5195 3054.0940 3104.3594 3153.0681 3154.3814 3166.9601 3258.3354 3284.6612 Zero-point correction (Hartree): 0.133298 TS.isoprene4NO33O.MACR+CH2O+NO2.cppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72931384 Electronic state : 2-A Cartesian coordinates (Angs): C -3.110984 -0.343635 0.528093 C -2.107371 0.279817 -0.075678 C -0.993831 -0.529671 -0.680998 O -1.050006 -1.754528 -0.837672 H -0.280358 0.064786 -1.282455 C 0.261030 -0.436494 0.967180 O 1.522998 -0.790967 0.583793 N 2.287186 0.245362 0.001279 O 3.363328 -0.121749 -0.326508 O 1.773256 1.320862 -0.079847 H -3.933474 0.203533 0.969204 H -3.129148 -1.425048 0.571096 C -1.988874 1.765545 -0.231630 H -2.769236 2.284803 0.319733 H -1.017049 2.128064 0.111911 H -2.067272 2.044010 -1.284428 H 0.131444 0.584956 1.296742 H -0.181637 -1.244960 1.529314 Rotational constants (GHz): 2.5345300 0.7493700 0.6496300 Vibrational harmonic frequencies (cm-1): i453.6814 37.3769 64.8273 73.8325 97.3271 149.8137 178.4939 229.5866 277.8499 328.8966 391.1297 411.7471 493.2606 586.2238 618.4153 647.6381 721.1580 744.9906 798.6210 874.2772 884.1547 945.6625 969.2772 989.2252 1020.1420 1049.8663 1077.0243 1160.7101 1228.4281 1275.0866 1373.3537 1386.6352 1412.2585 1440.7726 1458.6474 1482.2475 1495.3648 1569.7493 1738.2655 1795.0705 2937.4550 3053.8516 3104.0829 3153.2310 3157.4655 3166.5847 3257.1588 3292.0546 Zero-point correction (Hartree): 0.133499 TS.isoprene4NO33O.MACR+CH2O+NO2.ctmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72908811 Electronic state : 2-A Cartesian coordinates (Angs): C -2.760703 0.708761 0.692395 C -1.718634 0.638736 -0.126470 C -1.251638 -0.709330 -0.601666 O -1.902620 -1.749599 -0.429402 H -0.496606 -0.669918 -1.409105 C 0.217511 -1.090903 0.793746 O 1.086401 -0.047535 0.971709 N 2.118188 0.054094 0.006679 O 2.798777 1.007856 0.184819 O 2.167357 -0.794032 -0.828624 H -3.144871 1.659156 1.037954 H -3.257089 -0.196518 1.017410 C -0.981618 1.826365 -0.667280 H -1.429416 2.754120 -0.318580 H 0.065937 1.826292 -0.360361 H -0.998833 1.824170 -1.758821 H -0.422315 -1.164089 1.660561 H 0.627044 -1.987162 0.351829 Rotational constants (GHz): 2.1756400 0.8636800 0.7307200 Vibrational harmonic frequencies (cm-1): i406.7257 33.0121 58.1459 64.7988 97.4749 149.5856 170.6766 269.7774 288.7661 327.7886 392.9314 409.6557 490.5932 589.1504 616.9317 634.0703 722.7450 739.2785 798.6065 868.2756 879.2310 935.6812 973.5460 991.7769 1022.0392 1055.5084 1080.3697 1152.9434 1229.9685 1276.1147 1375.7597 1388.0130 1409.7762 1439.7336 1463.6575 1485.4924 1490.9305 1562.3512 1735.9621 1796.9884 2939.5689 3061.4692 3115.6150 3153.6323 3163.7311 3165.7414 3256.2622 3296.5143 Zero-point correction (Hartree): 0.133548 TS.isoprene4NO33O.MACR+CH2O+NO2.ctpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72896804 Electronic state : 2-A Cartesian coordinates (Angs): C -1.065561 1.020641 1.454190 C -1.178219 0.862929 0.141597 C -1.744089 -0.422136 -0.402510 O -2.401002 -1.222285 0.280426 H -1.866943 -0.421299 -1.501492 C -0.006624 -1.507234 -0.528093 O 1.028424 -0.710691 -0.930209 N 1.801153 -0.131613 0.121427 O 2.417024 0.807122 -0.256253 O 1.756444 -0.661453 1.183337 H -0.673695 1.933565 1.882969 H -1.375686 0.229779 2.125324 C -0.796781 1.891765 -0.879897 H -0.347782 2.763945 -0.409974 H -0.085579 1.486769 -1.602401 H -1.676458 2.213723 -1.441044 H 0.038363 -1.872916 0.486799 H -0.279764 -2.189609 -1.320300 Rotational constants (GHz): 1.8958800 1.0601600 0.9172900 Vibrational harmonic frequencies (cm-1): i412.4049 37.0804 65.9321 95.7544 106.4767 151.9106 193.2774 269.9120 277.3465 322.8184 389.8394 395.0190 498.0743 586.0389 606.8451 631.1924 717.1465 733.4338 793.0311 867.0609 871.0500 946.6189 977.2006 993.0693 1022.5935 1058.9111 1083.5775 1154.9053 1223.7537 1273.3503 1377.0609 1388.6751 1410.5514 1440.0572 1462.9936 1481.4356 1494.9385 1558.1789 1738.6294 1807.2153 2938.3286 3056.3369 3111.0123 3152.0123 3163.4734 3165.2135 3255.5001 3293.2144 Zero-point correction (Hartree): 0.133587 TS.isoprene4NO33O.MACR+CH2O+NO2.tmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73257698 Electronic state : 2-A Cartesian coordinates (Angs): C -3.052246 -0.323980 -0.582006 C -1.987258 0.171485 0.039221 C -1.045664 -0.775863 0.720655 O -0.220820 -0.374705 1.559101 H -1.391142 -1.825645 0.740611 C 0.231819 -1.181622 -0.815912 O 0.909323 -0.024537 -1.040741 N 2.008730 0.210606 -0.150666 O 2.320379 1.351757 -0.140872 O 2.467994 -0.736199 0.396121 H -3.781854 0.315531 -1.060406 H -3.230066 -1.392994 -0.617814 C -1.666525 1.624755 0.168794 H -2.408065 2.235561 -0.340707 H -1.626994 1.901561 1.222453 H -0.679184 1.838090 -0.243268 H 0.801655 -1.990377 -0.380210 H -0.441231 -1.375136 -1.639388 Rotational constants (GHz): 2.4545500 0.8709100 0.8181500 Vibrational harmonic frequencies (cm-1): i446.4485 38.1167 64.3733 93.8660 118.2469 155.2664 186.5145 254.1908 277.1326 341.9152 403.4364 423.8216 537.9291 601.1914 617.0348 626.5986 698.2006 732.1170 794.4386 834.4661 864.1088 937.9234 965.2089 976.9386 1038.0668 1062.9801 1079.4092 1169.6805 1234.2905 1317.4374 1354.9849 1381.1928 1412.0481 1447.1077 1467.3692 1474.9050 1490.0578 1555.2047 1732.5531 1817.9717 2939.3112 3069.9072 3128.8940 3150.8429 3154.2560 3160.2035 3242.5195 3280.6442 Zero-point correction (Hartree): 0.133740 TS.isoprene4NO33O.MACR+CH2O+NO2.tpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73408407 Electronic state : 2-A Cartesian coordinates (Angs): C -3.081608 -0.916980 -0.165635 C -2.170399 0.020352 0.074003 C -0.936070 -0.344456 0.834708 O -0.186204 0.517598 1.320185 H -0.932017 -1.367281 1.252872 C 0.190552 -0.962198 -0.750100 O 1.451631 -1.088904 -0.266087 N 2.177055 0.142322 -0.162959 O 3.135901 0.026930 0.517378 O 1.760297 1.063528 -0.786793 H -3.994148 -0.702113 -0.705392 H -2.942004 -1.931904 0.189421 C -2.271789 1.449979 -0.348634 H -3.162956 1.622940 -0.947063 H -2.291323 2.094711 0.530208 H -1.388276 1.746989 -0.917444 H -0.223783 -1.938724 -0.958127 H 0.018011 -0.154264 -1.447287 Rotational constants (GHz): 2.8518300 0.7657100 0.7198200 Vibrational harmonic frequencies (cm-1): i426.3441 36.0790 65.8429 85.3295 121.9763 142.9296 188.4814 271.1424 275.0439 316.6135 401.9879 430.0682 513.7409 597.8650 606.6012 635.4277 714.9498 729.4421 791.6897 840.9898 864.1638 965.6492 970.6175 987.6018 1034.7705 1053.3100 1074.6643 1172.6974 1227.5069 1320.8154 1359.5060 1378.1851 1413.9071 1448.3082 1460.0553 1473.3660 1488.0744 1561.6633 1732.2432 1818.1281 2949.8159 3063.8461 3120.1335 3152.3439 3155.4226 3161.4290 3243.6181 3279.8524 Zero-point correction (Hartree): 0.133724 TS.isoprene4NO33O.MACR+CH2O+NO2.tppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73246123 Electronic state : 2-A Cartesian coordinates (Angs): C -2.766295 1.368881 0.021350 C -2.214198 0.167125 -0.109611 C -0.841526 0.065104 -0.695932 O -0.372464 -1.018788 -1.089704 H -0.450492 1.007049 -1.114642 C 0.205383 0.291955 1.023075 O 1.375040 -0.404758 0.943537 N 2.307516 0.107281 0.010118 O 3.260207 -0.584519 -0.097333 O 2.031125 1.143552 -0.512771 H -3.757923 1.500350 0.433426 H -2.239182 2.260543 -0.298640 C -2.861644 -1.123454 0.274735 H -3.836825 -0.956971 0.725912 H -2.969804 -1.759380 -0.604002 H -2.232176 -1.680445 0.971643 H 0.283772 1.371527 1.036424 H -0.431555 -0.195189 1.747518 Rotational constants (GHz): 3.0349600 0.7095200 0.6738900 Vibrational harmonic frequencies (cm-1): i450.3230 30.0468 71.3325 84.9959 115.4644 133.8412 172.3928 254.9927 273.3186 347.4224 387.5826 423.2353 515.6881 599.4090 619.3631 657.7418 729.2782 732.2489 800.5788 842.6836 881.8430 967.9013 971.4918 997.2875 1034.4514 1063.6051 1077.8645 1166.1289 1227.8836 1322.1118 1365.2258 1380.8816 1412.6025 1448.5338 1461.9215 1472.1189 1486.8296 1544.8007 1732.9639 1803.6105 2975.5777 3063.4603 3119.5219 3144.8788 3155.0595 3160.5907 3243.2425 3274.8456 Zero-point correction (Hartree): 0.133840 TS.isoprene4NO33O.MACR+CH2O+NO2.ttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73400056 Electronic state : 2-A Cartesian coordinates (Angs): C 0.575661 1.645220 0.992437 C 1.282046 0.794782 0.254990 C 1.324354 -0.641649 0.665533 O 2.252981 -1.398962 0.320750 H 0.744000 -0.869225 1.574935 C -0.101879 -1.403415 -0.583147 O -0.983816 -0.449683 -1.014735 N -1.906877 -0.005738 -0.041241 O -2.587907 0.877684 -0.437926 O -1.891029 -0.564358 1.013000 H 0.528140 2.699656 0.754702 H 0.033503 1.307053 1.868215 C 2.068767 1.161174 -0.960898 H 2.008792 2.228176 -1.160629 H 3.110841 0.869135 -0.834143 H 1.696369 0.620139 -1.833588 H 0.510825 -1.706832 -1.418965 H -0.499856 -2.162057 0.075958 Rotational constants (GHz): 2.0659600 0.9892900 0.8620300 Vibrational harmonic frequencies (cm-1): i431.3746 41.7303 77.6246 97.2763 108.5672 155.4778 173.3097 265.4024 292.3508 315.8251 400.9989 417.3654 507.8592 602.1584 618.9321 651.1277 733.6243 742.5397 793.0322 840.9586 881.8834 950.3189 978.8881 984.5136 1036.5308 1062.3985 1079.8246 1156.4164 1228.9076 1322.5947 1364.4338 1377.6048 1411.0726 1447.9584 1467.2860 1475.9975 1486.9173 1535.1555 1734.0444 1796.5475 2975.3234 3063.2710 3122.5828 3156.8545 3159.5655 3163.1731 3244.8970 3287.9901 Zero-point correction (Hartree): 0.133931 TS.isoprene4NO33O.MACR+CH2O+NO2.ttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95664899 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85461454 T1 diagnostic: 0.032511 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80806673 E(MP3/Aug-CC-pVTZ) (Hartree): -549.82305197 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.83441991 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84341781 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85697437 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82729930 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73572467 Electronic state : 2-A Cartesian coordinates (Angs): C -0.455250 1.422191 -1.283217 C -1.165530 0.810086 -0.340183 C -1.570643 -0.611251 -0.560473 O -2.465705 -1.153590 0.109333 H -1.313556 -1.004480 -1.560570 C 0.046379 -1.550769 0.255459 O 1.187335 -1.135604 -0.368140 N 1.827525 -0.005858 0.211374 O 2.685963 0.417799 -0.485444 O 1.454084 0.339358 1.287099 H -0.144376 2.453861 -1.182497 H -0.167690 0.902909 -2.190250 C -1.618698 1.436162 0.938178 H -1.257374 2.458157 1.023527 H -2.707174 1.425347 0.993111 H -1.258616 0.861606 1.793351 H -0.063667 -1.280360 1.295248 H -0.191188 -2.558264 -0.052906 Rotational constants (GHz): 2.0483300 1.0249500 0.8874000 Vibrational harmonic frequencies (cm-1): i405.9012 61.7947 84.9483 97.7773 125.4896 151.5253 179.8765 265.1103 287.2124 325.8492 407.2000 411.7113 510.7222 603.3416 616.5757 636.9569 713.6100 732.9808 783.9765 845.1557 871.9725 945.8192 973.7277 982.3943 1036.3875 1062.6178 1079.7713 1160.0170 1223.1450 1323.0723 1360.3193 1377.3575 1411.4886 1448.9648 1465.2956 1473.7995 1486.5483 1553.6362 1730.6787 1803.2874 2947.0411 3067.7655 3125.4056 3154.3030 3161.9080 3165.0167 3241.5095 3292.5812 Zero-point correction (Hartree): 0.133883 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- TS.isoprene4NO33O.epoxy.pttt 2.415e+42 0.00 0.00 2.415e+42 24.2 TS.isoprene4NO33O.epoxy.ptpp 2.738e+42 0.24 0.24 1.837e+42 18.4 TS.isoprene4NO33O.epoxy.pmmt 2.706e+42 0.24 0.24 1.817e+42 18.2 TS.isoprene4NO33O.epoxy.ptpt 2.356e+42 0.19 0.19 1.697e+42 17 TS.isoprene4NO33O.epoxy.pptt 2.013e+42 0.53 0.53 8.199e+41 8.23 TS.isoprene4NO33O.epoxy.pppt 1.902e+42 0.68 0.68 6.062e+41 6.08 TS.isoprene4NO33O.epoxy.pmpt 1.156e+42 0.44 0.44 5.453e+41 5.47 TS.isoprene4NO33O.epoxy.ppmp 2.235e+42 1.70 1.70 1.258e+41 1.26 TS.isoprene4NO33O.epoxy.pmtt 1.811e+42 1.93 1.93 6.975e+40 0.7 TS.isoprene4NO33O.epoxy.ppmt 9.771e+41 2.06 2.06 3.001e+40 0.301 Total 9.963e+42 100 TS.isoprene4NO33O.epoxy.pmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73930337 Electronic state : 2-A Cartesian coordinates (Angs): C 2.145838 -0.510709 1.373116 C 1.798837 -0.369180 0.056156 C 0.741557 0.592750 -0.384165 O 1.852393 1.397570 -0.390193 H 0.340812 0.347193 -1.371668 C -0.339998 1.039300 0.574629 O -1.271485 -0.011392 0.873533 N -2.238400 -0.229413 -0.092234 O -2.224152 0.471100 -1.065568 O -2.982164 -1.114849 0.185547 H 2.929100 -1.198826 1.656167 H 1.676744 0.061332 2.157640 C 2.441059 -1.181549 -1.025384 H 3.418795 -1.547013 -0.719129 H 1.808362 -2.037546 -1.266179 H 2.557191 -0.579988 -1.924326 H 0.080726 1.292003 1.543457 H -0.863415 1.905631 0.176993 Rotational constants (GHz): 2.5322800 0.7541200 0.7343000 Vibrational harmonic frequencies (cm-1): i523.9893 28.9049 64.3238 88.4368 136.4506 161.4283 203.6323 313.5596 366.2339 403.4836 415.3379 441.5603 510.7552 548.9685 669.7556 704.3133 779.0701 819.7174 853.6125 927.8210 941.7547 1011.5751 1016.7645 1052.7746 1062.9962 1139.5077 1157.7617 1204.2391 1282.9922 1305.2854 1356.7309 1387.7113 1408.4606 1420.0767 1458.4454 1485.4235 1492.7435 1499.6887 1548.3448 1761.6715 3061.9297 3067.6240 3122.9186 3137.5883 3163.7203 3178.7100 3187.7936 3284.8044 Zero-point correction (Hartree): 0.135864 TS.isoprene4NO33O.epoxy.pmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73903438 Electronic state : 2-A Cartesian coordinates (Angs): C 1.572660 1.549417 0.264498 C 1.856518 0.227733 0.044126 C 0.831172 -0.845548 0.248406 O 0.586963 -0.487000 -1.048298 H 1.293618 -1.830343 0.380186 C -0.316781 -0.676160 1.235847 O -1.176124 0.402023 0.875890 N -2.041585 0.115051 -0.180966 O -2.551837 1.090432 -0.628599 O -2.196550 -1.031791 -0.475508 H 2.337362 2.296298 0.105106 H 0.588487 1.878611 0.557376 C 3.213219 -0.234175 -0.393030 H 3.777917 0.575115 -0.850650 H 3.773957 -0.607775 0.465636 H 3.115758 -1.043699 -1.113496 H -0.891872 -1.595065 1.316014 H 0.055519 -0.395416 2.219630 Rotational constants (GHz): 2.8908500 0.8587100 0.8138000 Vibrational harmonic frequencies (cm-1): i523.7287 43.5474 65.8939 115.2641 139.0100 169.2607 219.5409 299.9268 333.2268 389.4686 392.7540 474.7594 566.8734 592.1315 680.5765 728.2372 796.1645 827.1914 875.1433 907.8748 928.0390 952.0681 1026.1669 1035.8801 1053.6090 1102.1272 1168.1979 1203.5119 1290.8600 1323.9058 1376.2052 1384.4257 1406.1025 1429.0538 1443.4138 1484.0576 1486.6719 1497.2598 1541.4510 1777.3051 3031.3819 3066.4131 3109.8955 3135.7740 3162.2444 3162.9813 3181.2987 3288.3097 Zero-point correction (Hartree): 0.135928 TS.isoprene4NO33O.epoxy.pmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73656083 Electronic state : 2-A Cartesian coordinates (Angs): C -1.514117 1.581369 -0.242290 C -1.978326 0.290974 -0.207898 C -1.105943 -0.886419 0.094355 O -1.452154 -0.483519 1.352558 H -1.580266 -1.820586 -0.234502 C 0.363075 -0.998919 -0.250522 O 1.044240 0.190371 0.157247 N 2.409310 0.154028 -0.044671 O 2.873463 -0.844146 -0.519310 O 2.958002 1.156321 0.288651 H -2.203633 2.386331 -0.453828 H -0.489580 1.827266 -0.022215 C -3.417562 -0.030615 -0.479547 H -4.050304 0.843506 -0.343268 H -3.532238 -0.387361 -1.504717 H -3.756209 -0.815822 0.193499 H 0.783133 -1.851595 0.282213 H 0.492755 -1.150497 -1.322231 Rotational constants (GHz): 3.2994500 0.6918300 0.6360600 Vibrational harmonic frequencies (cm-1): i514.9911 49.3730 56.1026 108.8574 146.7158 159.0660 212.0734 259.9257 278.2903 346.2592 394.0849 471.8177 556.6656 595.8423 650.5483 779.6582 817.5481 822.2300 873.9193 932.5475 949.3756 966.7028 1026.0431 1038.8156 1052.7143 1124.3052 1174.5803 1207.0772 1299.5193 1318.8714 1368.8574 1391.3704 1415.4563 1437.9339 1455.8247 1487.5526 1498.3071 1503.6573 1541.1449 1760.4653 3009.0589 3066.4642 3085.3303 3135.6190 3138.0016 3161.8454 3186.6467 3304.4329 Zero-point correction (Hartree): 0.135819 TS.isoprene4NO33O.epoxy.ppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73672675 Electronic state : 2-A Cartesian coordinates (Angs): C -2.668131 1.177716 0.351280 C -2.118278 0.033750 -0.156861 C -0.638886 -0.191646 -0.082948 O -1.046912 -0.696392 1.121131 H -0.292348 -0.937941 -0.807040 C 0.295257 1.011639 -0.051570 O 1.548651 0.755995 -0.698728 N 2.370919 -0.126602 -0.014881 O 1.960607 -0.568719 1.019264 O 3.403652 -0.328847 -0.570488 H -3.736078 1.337623 0.317343 H -2.061869 1.929948 0.834589 C -2.934843 -1.030925 -0.820138 H -3.981831 -0.962805 -0.532579 H -2.863823 -0.932548 -1.904598 H -2.557927 -2.013072 -0.542585 H -0.098120 1.834272 -0.645268 H 0.456871 1.331235 0.976294 Rotational constants (GHz): 3.3623300 0.6805200 0.6617400 Vibrational harmonic frequencies (cm-1): i548.4147 31.0887 72.5882 88.1825 142.8601 163.1223 209.3497 291.4580 353.6480 363.2473 402.9090 478.8748 489.5383 570.0175 652.3975 715.6870 820.7233 830.8853 858.4882 924.0994 946.9073 977.3840 1020.2618 1053.5987 1091.9979 1100.2764 1164.1010 1190.5676 1299.5999 1311.0410 1348.6862 1389.4660 1399.8736 1423.1199 1452.4600 1486.2794 1488.7704 1496.7435 1550.2070 1765.1797 3034.5036 3068.2127 3103.7954 3137.0571 3162.2750 3163.7773 3175.7303 3272.3618 Zero-point correction (Hartree): 0.135627 TS.isoprene4NO33O.epoxy.ppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73672518 Electronic state : 2-A Cartesian coordinates (Angs): C 1.730245 1.484981 0.404414 C 1.934240 0.172503 0.069015 C 0.828965 -0.832893 0.153416 O 0.604756 -0.290376 -1.085545 H 1.201473 -1.861395 0.124514 C -0.305360 -0.670195 1.160138 O -1.551530 -0.909175 0.503822 N -2.094279 0.204201 -0.133904 O -1.669278 1.283621 0.161046 O -2.971770 -0.080074 -0.881689 H 2.534166 2.199684 0.304051 H 0.761096 1.849137 0.709030 C 3.257794 -0.335839 -0.411979 H 3.892206 0.476700 -0.758831 H 3.771036 -0.860354 0.395793 H 3.108226 -1.037189 -1.230508 H -0.261396 -1.442586 1.924541 H -0.319577 0.303288 1.637654 Rotational constants (GHz): 3.0579300 0.8132100 0.7712000 Vibrational harmonic frequencies (cm-1): i528.1518 49.4467 69.6348 104.3098 148.2720 178.3278 223.1944 323.9422 333.3477 384.9354 401.5773 481.6814 551.3389 563.7112 663.2134 687.4463 812.7616 845.3635 868.6380 910.2401 929.6743 982.8500 1015.6170 1051.6132 1085.7522 1101.2711 1168.6461 1196.6371 1296.9437 1320.1421 1365.0440 1387.3679 1411.3850 1421.2706 1455.8561 1485.1829 1495.3023 1501.6600 1548.4837 1772.5251 3046.0134 3067.1123 3124.4684 3136.2224 3161.6333 3180.4599 3190.0387 3282.8923 Zero-point correction (Hartree): 0.136197 TS.isoprene4NO33O.epoxy.pppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73858245 Electronic state : 2-A Cartesian coordinates (Angs): C 2.679250 -0.949939 -0.782159 C 2.088002 0.110084 -0.146961 C 0.659878 0.054846 0.288414 O 1.295121 -0.491714 1.375493 H 0.236587 1.049179 0.455622 C -0.302124 -0.848028 -0.452170 O -1.589221 -0.869738 0.186081 N -2.393739 0.218659 -0.096575 O -1.965825 1.050441 -0.849614 O -3.442862 0.181328 0.460953 H 3.717477 -0.897428 -1.076436 H 2.150272 -1.870329 -0.974658 C 2.820691 1.387394 0.123255 H 3.897845 1.235712 0.109816 H 2.562240 2.129232 -0.634071 H 2.533286 1.780227 1.096170 H -0.409845 -0.561967 -1.495981 H 0.016414 -1.883916 -0.370029 Rotational constants (GHz): 3.1689400 0.6760600 0.6462900 Vibrational harmonic frequencies (cm-1): i549.6048 37.5971 70.7158 93.3743 145.1885 169.1279 198.8636 292.8358 331.2575 381.4336 410.2167 484.3617 500.2648 554.0072 654.9099 706.9173 820.8272 850.5908 862.1652 917.7804 939.9181 975.5306 1012.5890 1052.8628 1064.1269 1137.4697 1161.9655 1186.2521 1309.7781 1313.4643 1354.9449 1388.3309 1402.7475 1422.8623 1464.2533 1479.3069 1486.3920 1497.0127 1545.3455 1761.0589 3066.8632 3068.4585 3113.7140 3138.0232 3163.4687 3175.4853 3183.8653 3280.9177 Zero-point correction (Hartree): 0.135846 TS.isoprene4NO33O.epoxy.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73870079 Electronic state : 2-A Cartesian coordinates (Angs): C -2.431734 1.461078 0.320285 C -2.267198 0.174399 -0.119946 C -0.930142 -0.491797 -0.097667 O -1.392428 -0.776603 1.160744 H -0.875917 -1.351655 -0.772820 C 0.315647 0.356449 -0.189161 O 1.399560 -0.571774 -0.033076 N 2.650127 0.012258 -0.067665 O 2.699871 1.200509 -0.224718 O 3.538241 -0.768087 0.064421 H -3.411370 1.916629 0.311051 H -1.613075 2.040443 0.717453 C -3.403568 -0.631434 -0.669161 H -4.361910 -0.245559 -0.328549 H -3.384502 -0.604235 -1.759937 H -3.309995 -1.668008 -0.352524 H 0.393375 0.850897 -1.157342 H 0.352522 1.091151 0.611265 Rotational constants (GHz): 3.7870800 0.5932300 0.5529500 Vibrational harmonic frequencies (cm-1): i548.1660 50.8236 59.3764 105.2204 146.4990 159.3324 185.4486 261.5730 283.8148 360.0947 391.0063 484.2750 523.9573 557.9521 648.1126 742.5057 822.2727 854.4946 860.0287 931.6620 957.6868 985.2273 1017.0876 1053.9752 1087.7400 1125.4381 1165.4905 1191.0239 1281.2175 1310.4521 1353.0310 1389.3866 1405.5981 1424.8370 1468.0489 1487.0480 1497.9902 1505.5728 1546.2073 1760.7048 3050.4196 3068.2619 3093.7147 3137.6438 3162.1418 3162.8240 3182.3101 3280.4776 Zero-point correction (Hartree): 0.135733 TS.isoprene4NO33O.epoxy.ptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73922194 Electronic state : 2-A Cartesian coordinates (Angs): C 1.561678 -0.978885 1.236107 C 1.596059 -0.428202 -0.013501 C 0.863857 0.838017 -0.336490 O 2.032647 1.350156 0.163119 H 0.722354 0.967831 -1.415903 C -0.370790 1.294502 0.414438 O -1.579920 0.954231 -0.279491 N -2.062370 -0.321070 -0.042328 O -1.499993 -0.989307 0.778605 O -3.013540 -0.588122 -0.704935 H 2.130366 -1.871473 1.453059 H 0.985021 -0.544237 2.036926 C 2.377311 -1.037910 -1.135461 H 3.146603 -1.710902 -0.763518 H 1.706845 -1.601018 -1.787227 H 2.850430 -0.257189 -1.727738 H -0.404493 0.940788 1.440192 H -0.382775 2.382894 0.411559 Rotational constants (GHz): 2.3857700 0.8620800 0.7769700 Vibrational harmonic frequencies (cm-1): i481.4244 23.7738 63.0391 100.9421 140.0527 158.5858 222.0556 299.7473 372.4646 375.1792 425.7927 434.4057 503.5734 554.0672 671.6736 690.5111 783.4122 819.6685 868.3862 926.0387 942.8007 1010.5994 1019.7498 1051.8074 1078.2537 1121.6369 1156.1810 1210.8613 1290.3507 1302.0872 1354.4225 1389.7413 1404.8499 1420.6252 1465.3834 1482.3493 1486.1733 1496.9558 1553.0222 1760.9067 3031.4409 3065.8853 3120.3110 3135.2766 3161.8448 3181.1485 3187.7424 3285.9451 Zero-point correction (Hartree): 0.135783 TS.isoprene4NO33O.epoxy.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73919771 Electronic state : 2-A Cartesian coordinates (Angs): C 1.908135 -0.491373 1.400736 C 1.652276 -0.360724 0.064539 C 0.740110 0.703133 -0.455456 O 1.916757 1.400893 -0.369805 H 0.398717 0.492994 -1.476782 C -0.396454 1.281400 0.369411 O -1.689842 0.949688 -0.158304 N -2.058894 -0.369416 0.015208 O -1.282133 -1.091705 0.577559 O -3.132154 -0.621320 -0.431080 H 2.586080 -1.254519 1.753989 H 1.471055 0.169025 2.133404 C 2.258054 -1.267003 -0.959611 H 3.135518 -1.778893 -0.571092 H 1.521323 -2.013593 -1.262619 H 2.545047 -0.695056 -1.839951 H -0.346445 1.008331 1.420312 H -0.372792 2.364587 0.271601 Rotational constants (GHz): 2.4647200 0.8599300 0.7665700 Vibrational harmonic frequencies (cm-1): i493.3276 24.2266 70.9312 89.0494 156.3476 173.6135 237.4485 295.8331 336.1172 372.7668 428.2431 431.8463 499.4402 548.6489 663.9150 702.4905 807.0932 824.2841 855.9498 929.5260 945.4955 1006.1230 1019.3459 1051.6742 1074.5650 1111.7349 1157.2361 1206.7980 1297.5220 1309.6880 1346.7720 1388.5361 1401.2519 1420.1800 1466.3087 1480.3658 1486.2946 1496.6260 1551.0593 1758.6279 3021.9231 3064.3471 3116.9722 3134.7459 3162.0101 3173.0893 3184.2691 3280.6282 Zero-point correction (Hartree): 0.135692 TS.isoprene4NO33O.epoxy.pttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.96298039 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.86366701 T1 diagnostic: 0.027300 E(MP2/Aug-CC-pVTZ) (Hartree): -549.82095269 E(MP3/Aug-CC-pVTZ) (Hartree): -549.83730801 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84237543 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.85349576 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86875007 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84420517 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73958426 Electronic state : 2-A Cartesian coordinates (Angs): C 1.841553 -0.417220 1.558603 C 1.957636 -0.314844 0.197919 C 1.023461 0.527736 -0.609323 O 1.975446 1.449012 -0.260209 H 1.014991 0.240227 -1.665461 C -0.367140 0.845391 -0.110979 O -1.137344 -0.340127 -0.351885 N -2.472482 -0.227469 -0.016000 O -3.096917 -1.217067 -0.232931 O -2.838400 0.817432 0.443120 H 2.543036 -1.017742 2.119195 H 1.078675 0.108081 2.111018 C 3.010271 -1.052328 -0.569435 H 3.849988 -1.321530 0.067413 H 2.584310 -1.964253 -0.991149 H 3.374919 -0.435800 -1.388337 H -0.373786 1.095703 0.946792 H -0.781737 1.681190 -0.672933 Rotational constants (GHz): 2.9570500 0.6617100 0.6223400 Vibrational harmonic frequencies (cm-1): i520.0461 47.2696 55.0135 89.8547 132.5929 152.8873 221.6104 279.6907 316.6920 370.8512 399.8034 449.4652 525.4352 546.0885 655.5630 750.9983 787.3505 822.5468 854.0131 942.5295 955.8500 1015.0049 1027.3055 1052.7266 1095.0912 1133.8499 1158.0539 1199.1662 1251.2966 1304.6452 1351.0236 1388.0716 1411.6522 1422.0229 1467.3573 1485.3473 1497.3098 1516.8332 1550.3231 1761.2265 3048.4025 3068.1778 3103.7884 3137.7956 3162.0981 3163.4938 3185.2956 3282.2815 Zero-point correction (Hartree): 0.135769 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------- TS.isoprene4NO33O.epoxy.mttt 1.679e+42 0.06 0.06 1.527e+42 34.9 TS.isoprene4NO33O.epoxy.mtmt 1.552e+42 0.27 0.27 9.864e+41 22.6 TS.isoprene4NO33O.epoxy.mtpt 7.307e+41 0.00 0.00 7.307e+41 16.7 TS.isoprene4NO33O.epoxy.mptt 1.650e+42 0.83 0.83 4.083e+41 9.34 TS.isoprene4NO33O.epoxy.mppt 1.609e+42 1.01 1.01 2.907e+41 6.65 TS.isoprene4NO33O.epoxy.mmpt 7.683e+41 0.84 0.84 1.856e+41 4.25 TS.isoprene4NO33O.epoxy.mpmt 4.278e+42 2.09 2.09 1.260e+41 2.88 TS.isoprene4NO33O.epoxy.mpmp 2.850e+42 2.06 2.06 8.813e+40 2.02 TS.isoprene4NO33O.epoxy.mmtt 1.424e+42 2.50 2.50 2.090e+40 0.478 TS.isoprene4NO33O.epoxy.mmmt 9.361e+41 2.91 2.91 6.932e+39 0.159 Total 4.370e+42 100 TS.isoprene4NO33O.epoxy.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73549136 Electronic state : 2-A Cartesian coordinates (Angs): C -2.766968 -0.867385 0.602526 C -1.540666 -0.500704 0.118631 C -1.179237 0.951613 0.231775 O -1.765594 0.958892 -1.003983 H -1.759469 1.465165 1.009900 C 0.236019 1.491512 0.329768 O 1.204442 0.841437 -0.498165 N 1.925123 -0.168791 0.111493 O 2.666581 -0.721871 -0.636251 O 1.734273 -0.378510 1.276722 H -3.120187 -1.883758 0.501185 H -3.420098 -0.145228 1.070420 C -0.649153 -1.503074 -0.552018 H -1.246113 -2.323731 -0.944059 H -0.104890 -1.053303 -1.377680 H 0.062138 -1.919612 0.162394 H 0.221384 2.510502 -0.055102 H 0.573786 1.500151 1.361808 Rotational constants (GHz): 2.4274500 0.9615500 0.8499100 Vibrational harmonic frequencies (cm-1): i497.0402 31.1312 85.9528 100.8198 168.9117 227.6029 261.3780 283.7288 353.5908 382.0006 412.2573 459.1484 571.0098 597.0541 687.5422 705.0385 798.5275 820.6531 880.8058 915.1530 929.9158 957.8864 1013.9174 1041.8403 1052.1059 1118.7348 1181.0231 1230.1811 1321.4830 1340.9971 1369.9216 1381.5968 1412.1111 1429.8371 1451.5769 1478.0261 1498.9664 1513.0543 1537.1627 1762.0891 3007.4656 3077.2549 3109.6291 3142.2259 3170.8832 3174.3825 3176.3778 3271.4982 Zero-point correction (Hartree): 0.136450 TS.isoprene4NO33O.epoxy.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73837221 Electronic state : 2-A Cartesian coordinates (Angs): C 3.091667 -0.235145 -0.463374 C 1.855166 0.136163 0.001222 C 0.859098 -0.949206 0.273136 O 0.604734 -0.672858 -1.042444 H 1.306169 -1.929239 0.470749 C -0.278290 -0.698751 1.254652 O -1.082631 0.410590 0.868246 N -1.956046 0.141810 -0.186732 O -2.192814 -1.001678 -0.434816 O -2.387584 1.132415 -0.682732 H 3.846319 0.504983 -0.686174 H 3.320342 -1.273591 -0.654302 C 1.508314 1.571897 0.258519 H 2.338725 2.211981 -0.031680 H 0.625040 1.862075 -0.304746 H 1.293968 1.739170 1.314810 H -0.894539 -1.588789 1.354128 H 0.106935 -0.416755 2.233387 Rotational constants (GHz): 2.7021100 0.9224700 0.8588000 Vibrational harmonic frequencies (cm-1): i534.7059 53.6160 67.7865 110.6115 160.8532 188.5451 223.4199 299.3889 352.0236 391.5831 405.4491 462.5349 558.8313 591.9757 681.6263 730.5779 782.8255 821.3956 860.1527 909.0915 933.5399 952.7930 1016.5421 1040.6628 1052.7666 1104.4072 1167.3614 1227.8500 1298.3529 1322.1636 1371.4646 1381.4138 1407.0856 1429.5118 1440.1782 1480.2238 1492.0015 1498.1636 1531.9559 1776.2447 3040.5639 3073.3275 3107.8292 3140.4075 3160.8387 3167.5202 3173.4001 3274.6142 Zero-point correction (Hartree): 0.136042 TS.isoprene4NO33O.epoxy.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73567687 Electronic state : 2-A Cartesian coordinates (Angs): C -3.348480 0.037294 -0.402021 C -2.001801 0.239614 -0.225670 C -1.156841 -0.970274 0.020081 O -1.508754 -0.634971 1.297475 H -1.605244 -1.897530 -0.357516 C 0.316486 -1.021941 -0.327931 O 0.970858 0.132243 0.204248 N 2.335206 0.147600 -0.002019 O 2.817939 -0.778703 -0.591250 O 2.865435 1.114617 0.445344 H -4.018367 0.870040 -0.559079 H -3.770370 -0.955672 -0.346623 C -1.403750 1.612469 -0.289474 H -2.193436 2.358461 -0.348655 H -0.796315 1.806924 0.589506 H -0.762584 1.714449 -1.165573 H 0.752303 -1.916690 0.115003 H 0.450052 -1.061641 -1.409384 Rotational constants (GHz): 3.1632000 0.7277400 0.6621800 Vibrational harmonic frequencies (cm-1): i523.5099 46.2985 59.0528 103.1378 158.1428 205.6090 222.1319 263.0784 278.5929 371.1099 395.9127 461.6373 560.4106 596.8773 655.3455 773.0749 805.8545 821.1645 861.8441 939.7580 949.8283 968.6385 1017.9171 1044.7571 1054.0569 1123.4916 1175.7024 1228.3257 1300.9692 1319.5926 1367.2583 1383.9839 1426.6122 1430.6935 1448.1696 1490.2081 1500.2849 1508.7608 1530.3992 1758.8002 3017.4008 3075.3659 3086.5221 3138.9443 3142.6381 3172.6715 3177.5612 3274.2798 Zero-point correction (Hartree): 0.135990 TS.isoprene4NO33O.epoxy.mpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73606123 Electronic state : 2-A Cartesian coordinates (Angs): C -2.927495 -0.961370 -0.863652 C -2.121533 -0.065412 -0.219268 C -0.639370 -0.281691 -0.231406 O -0.995575 -0.987546 0.885272 H -0.269417 -0.882333 -1.069245 C 0.234126 0.952111 -0.031396 O 1.526923 0.813417 -0.633549 N 2.365164 -0.082788 0.014278 O 1.939319 -0.621287 0.994331 O 3.426157 -0.192680 -0.513123 H -4.002522 -0.852626 -0.847914 H -2.506176 -1.817516 -1.369876 C -2.663886 1.139263 0.488835 H -3.717217 1.006202 0.725321 H -2.123371 1.313270 1.416928 H -2.566278 2.027464 -0.138353 H -0.167300 1.810471 -0.566632 H 0.330485 1.181944 1.027714 Rotational constants (GHz): 3.4221100 0.6908100 0.6626500 Vibrational harmonic frequencies (cm-1): i547.4402 21.8267 72.1740 91.5679 156.0994 164.2997 196.5559 299.6941 358.8460 370.6233 397.5232 474.1732 487.0292 576.7621 654.7923 711.9098 813.0286 822.1665 868.9437 917.0475 944.9575 970.1513 1031.3603 1049.5137 1091.7915 1095.9562 1168.3809 1215.2595 1306.0824 1313.5289 1357.5113 1381.6968 1399.2189 1429.5036 1440.8561 1480.2729 1491.3736 1498.5756 1539.8832 1766.9885 3044.8375 3066.1232 3105.4337 3134.9607 3161.6707 3165.7944 3172.6359 3273.4658 Zero-point correction (Hartree): 0.135671 TS.isoprene4NO33O.epoxy.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73617440 Electronic state : 2-A Cartesian coordinates (Angs): C 3.184656 -0.877213 -0.231997 C 2.126357 -0.051308 0.037929 C 0.782847 -0.669841 0.258780 O 0.762993 -0.476655 -1.099015 H 0.802792 -1.718669 0.570234 C -0.226791 0.112699 1.070351 O -1.527302 -0.460603 0.886357 N -2.288305 0.096496 -0.141541 O -1.901612 1.108309 -0.645186 O -3.274824 -0.529209 -0.362827 H 4.167294 -0.473773 -0.429445 H 3.047838 -1.947011 -0.291095 C 2.276633 1.438248 0.120859 H 3.244372 1.745149 -0.269460 H 1.499261 1.930934 -0.459180 H 2.201512 1.776611 1.155875 H -0.034986 -0.003892 2.136146 H -0.246195 1.164936 0.807546 Rotational constants (GHz): 3.3034600 0.7188800 0.6935400 Vibrational harmonic frequencies (cm-1): i534.4348 18.3811 60.1210 69.7001 155.2332 172.5385 217.3330 311.5399 342.0663 381.3996 413.9352 469.7303 512.4010 568.9847 656.5733 689.0355 813.4919 830.3275 867.2040 902.9705 925.6679 975.0845 1028.3130 1049.3671 1078.7444 1124.6510 1168.1878 1213.2853 1305.6994 1317.2289 1362.8160 1381.1929 1405.7111 1429.0679 1456.1448 1478.0201 1492.3759 1504.2882 1535.9357 1772.9836 3050.4315 3066.1557 3110.6230 3136.2484 3161.9561 3173.1725 3191.3459 3274.9707 Zero-point correction (Hartree): 0.135830 TS.isoprene4NO33O.epoxy.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73799602 Electronic state : 2-A Cartesian coordinates (Angs): C 2.821701 1.372496 -0.084452 C 2.092744 0.214321 -0.138970 C 0.654588 0.257413 0.266382 O 1.262864 -0.018401 1.465981 H 0.187747 1.242835 0.197866 C -0.241619 -0.826185 -0.294448 O -1.528476 -0.815180 0.342158 N -2.404346 0.143935 -0.134293 O -2.032700 0.842125 -1.037335 O -3.449201 0.143303 0.432219 H 3.869755 1.381359 -0.346648 H 2.370194 2.292016 0.257724 C 2.686488 -1.079272 -0.612408 H 3.765202 -0.986835 -0.716606 H 2.478763 -1.877463 0.096710 H 2.272578 -1.363088 -1.581643 H -0.360977 -0.734865 -1.372025 H 0.143854 -1.808913 -0.036129 Rotational constants (GHz): 3.2365600 0.6706400 0.6524800 Vibrational harmonic frequencies (cm-1): i541.2026 40.6450 70.4197 92.7689 157.1098 175.3956 196.2235 285.1714 360.0160 383.1358 410.9796 473.5181 506.0042 565.4554 658.8112 705.8945 819.8570 833.4651 865.8430 912.5322 938.4650 973.0748 1026.2395 1047.4189 1062.7681 1136.9343 1161.8909 1216.9296 1310.1845 1312.4261 1357.4329 1380.6264 1403.3112 1429.2232 1450.4785 1474.9626 1491.8046 1501.6125 1535.3582 1762.1830 3067.7800 3075.1360 3112.4003 3137.5491 3162.5265 3174.9675 3177.2039 3276.7317 Zero-point correction (Hartree): 0.135940 TS.isoprene4NO33O.epoxy.mptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73825313 Electronic state : 2-A Cartesian coordinates (Angs): C -3.362626 -0.619435 -0.635251 C -2.275823 0.073452 -0.170583 C -0.943254 -0.602888 -0.186613 O -1.414157 -0.969132 1.047878 H -0.845180 -1.419026 -0.907861 C 0.270523 0.296542 -0.210605 O 1.386189 -0.591073 -0.048724 N 2.612787 0.043075 -0.045315 O 2.617649 1.235405 -0.178067 O 3.528546 -0.703667 0.090732 H -4.349016 -0.179093 -0.620343 H -3.259013 -1.635056 -0.987898 C -2.382261 1.484493 0.325946 H -3.425765 1.777550 0.416484 H -1.912523 1.582036 1.302017 H -1.890779 2.174817 -0.361960 H 0.356406 0.820152 -1.163146 H 0.251200 1.011844 0.607997 Rotational constants (GHz): 3.6653500 0.6131600 0.5618800 Vibrational harmonic frequencies (cm-1): i543.7728 54.2291 60.2219 101.9682 154.7132 175.2073 193.8714 260.4883 282.4751 381.0499 391.4842 475.4075 527.1988 570.4585 652.0242 740.4149 821.9746 835.0553 865.5534 930.6131 958.7197 979.7068 1029.4005 1049.3830 1091.4523 1127.4301 1166.0392 1217.3508 1281.3561 1313.5517 1356.7948 1382.4809 1408.3854 1430.3379 1457.4769 1492.0236 1500.8702 1506.1666 1535.4709 1760.6678 3061.2318 3067.0743 3091.1512 3137.3390 3160.6239 3166.7046 3173.9587 3275.6823 Zero-point correction (Hartree): 0.135900 TS.isoprene4NO33O.epoxy.mtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73941128 Electronic state : 2-A Cartesian coordinates (Angs): C 2.401621 0.227363 1.530598 C 1.768341 0.270904 0.314627 C 0.747514 -0.779130 0.014991 O 1.892758 -1.376902 -0.448600 H 0.297002 -1.246483 0.893756 C -0.276889 -0.474134 -1.058791 O -1.196136 0.548695 -0.644613 N -2.215583 0.120365 0.189761 O -2.258512 -1.045349 0.465422 O -2.939079 1.001221 0.528402 H 3.157767 0.953848 1.790091 H 2.178730 -0.557124 2.238912 C 2.049026 1.345969 -0.691098 H 2.904614 1.941394 -0.380816 H 2.271053 0.912133 -1.663629 H 1.185622 2.005099 -0.795053 H 0.201430 -0.045089 -1.934758 H -0.817080 -1.373497 -1.343669 Rotational constants (GHz): 2.5266000 0.7793000 0.7443100 Vibrational harmonic frequencies (cm-1): i523.1453 37.7337 66.7870 92.1554 153.0254 187.6405 209.4018 324.5589 374.3929 393.0929 424.5550 438.8006 519.2655 563.0032 667.7988 706.0193 771.3708 819.7359 862.5065 925.8620 940.9888 998.1465 1035.7543 1048.9929 1060.5757 1146.0534 1153.3721 1233.6152 1286.9763 1311.0336 1358.9430 1381.3490 1410.1983 1429.3056 1447.7416 1489.3417 1491.3743 1508.5131 1533.7927 1763.8326 3069.7292 3074.7573 3124.4615 3140.4363 3161.9413 3173.8318 3182.5921 3275.5446 Zero-point correction (Hartree): 0.136168 TS.isoprene4NO33O.epoxy.mtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73982082 Electronic state : 2-A Cartesian coordinates (Angs): C 2.281115 -0.966712 -1.195380 C 1.634073 -0.392747 -0.134873 C 0.760355 0.792140 -0.403000 O 1.957772 1.418109 -0.173705 H 0.386121 0.857274 -1.431239 C -0.337055 1.172888 0.578738 O -1.652112 0.977122 0.037625 N -2.045757 -0.341948 -0.059170 O -1.277703 -1.179510 0.328973 O -3.129982 -0.477646 -0.527395 H 2.944167 -1.807774 -1.053293 H 2.160464 -0.572935 -2.194136 C 1.783692 -0.905504 1.263136 H 2.653496 -1.554140 1.339173 H 1.912702 -0.080754 1.960969 H 0.898062 -1.472088 1.551243 H -0.247779 0.669184 1.537928 H -0.303820 2.249876 0.727844 Rotational constants (GHz): 2.4743300 0.8704100 0.7794200 Vibrational harmonic frequencies (cm-1): i491.3225 62.6879 74.4183 101.8952 162.7873 193.7802 234.4536 312.5831 347.4514 375.5017 423.9559 444.2461 499.6354 566.9350 665.3557 703.5052 789.7635 823.0933 872.6748 930.6249 947.1608 996.6261 1035.4397 1051.9150 1081.0490 1108.7474 1159.1191 1231.0036 1296.6794 1313.6951 1352.4363 1379.3970 1404.0587 1430.1251 1454.2120 1482.0099 1495.4112 1503.1066 1536.7850 1760.0387 3032.4483 3077.4426 3118.3808 3147.6096 3159.6338 3173.4712 3175.4189 3274.1862 Zero-point correction (Hartree): 0.136150 TS.isoprene4NO33O.epoxy.mttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73953387 Electronic state : 2-A Cartesian coordinates (Angs): C 2.968999 -0.834924 -0.799962 C 1.947139 -0.381625 -0.005260 C 1.067694 0.702294 -0.537208 O 2.054924 1.434076 0.070590 H 1.031613 0.769157 -1.628074 C -0.304881 0.871361 0.076830 O -1.089931 -0.202395 -0.462067 N -2.417105 -0.184084 -0.075198 O -2.765310 0.700166 0.654606 O -3.051911 -1.080627 -0.532744 H 3.640900 -1.607080 -0.454905 H 3.140661 -0.403168 -1.775072 C 1.674030 -0.957433 1.350366 H 2.474705 -1.631658 1.645426 H 1.600444 -0.167608 2.094548 H 0.735877 -1.515112 1.343324 H -0.270693 0.807079 1.161766 H -0.733836 1.829182 -0.212304 Rotational constants (GHz): 2.9174900 0.6856400 0.6460800 Vibrational harmonic frequencies (cm-1): i518.2833 51.7208 56.4124 93.7164 143.0367 185.5692 221.3786 283.9562 315.7235 381.3586 398.5770 444.2986 531.9248 557.1883 652.3514 749.8805 780.1470 822.2628 860.5385 941.7366 953.9682 1002.4975 1040.6160 1049.5405 1090.2511 1137.6093 1155.9460 1221.1699 1257.1417 1307.3771 1352.3775 1381.0961 1412.2365 1429.5291 1454.2258 1491.1584 1498.1310 1522.9869 1532.4829 1762.6467 3057.9811 3068.8244 3106.1024 3139.7162 3161.5723 3167.5768 3174.0997 3275.8580 Zero-point correction (Hartree): 0.135953 ################################################################################# 2-NO3-isoprene-1-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- isoprene2NO31O.lmtt 1.333e+42 0.00 0.00 2.666e+42 16.7 isoprene2NO31O.mpmt 3.368e+42 0.62 0.62 2.351e+42 14.7 isoprene2NO31O.mmmt 1.399e+42 0.14 0.14 2.225e+42 13.9 isoprene2NO31O.hmmt 1.119e+42 0.05 0.05 2.046e+42 12.8 isoprene2NO31O.lptt 1.424e+42 0.51 0.51 1.202e+42 7.53 isoprene2NO31O.pptt 1.747e+42 0.68 0.68 1.103e+42 6.91 isoprene2NO31O.hmtt 1.405e+42 0.57 0.57 1.066e+42 6.68 isoprene2NO31O.lttt 1.296e+42 0.74 0.74 7.388e+41 4.63 isoprene2NO31O.hmpt 1.320e+42 0.85 0.85 6.310e+41 3.95 isoprene2NO31O.lpmt 1.613e+42 1.30 1.30 3.614e+41 2.26 isoprene2NO31O.lmmt 1.418e+42 1.35 1.35 2.918e+41 1.83 isoprene2NO31O.pttt 1.227e+42 1.46 1.46 2.102e+41 1.32 isoprene2NO31O.cmtt 1.030e+42 1.36 1.36 2.073e+41 1.3 isoprene2NO31O.cmpt 9.578e+41 1.33 1.33 2.017e+41 1.26 isoprene2NO31O.ltpt 1.331e+42 1.65 1.65 1.632e+41 1.02 isoprene2NO31O.htpt 2.264e+42 1.99 1.99 1.569e+41 0.983 isoprene2NO31O.lmpt 1.245e+42 1.72 1.72 1.363e+41 0.854 isoprene2NO31O.ctpt 1.326e+42 1.95 1.95 9.780e+40 0.613 isoprene2NO31O.hcpt 8.850e+41 2.33 2.33 3.445e+40 0.216 isoprene2NO31O.hlmt 9.766e+41 2.39 2.39 3.439e+40 0.215 isoprene2NO31O.lcpt 8.153e+41 2.77 2.77 1.517e+40 0.0951 isoprene2NO31O.ltmt 8.096e+41 3.16 3.16 7.849e+39 0.0492 isoprene2NO31O.mcpt 1.279e+42 3.51 3.51 6.837e+39 0.0428 isoprene2NO31O.ctmt 1.063e+42 3.65 3.65 4.479e+39 0.0281 isoprene2NO31O.lppp 1.951e+42 4.88 4.88 1.025e+39 0.00643 Total 1.596e+43 100 isoprene2NO31O.cmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74685033 Electronic state : 2-A Cartesian coordinates (Angs): O -2.006301 1.612042 -0.381176 C -0.835062 1.006398 -0.717016 C -0.445957 -0.108674 0.263295 H -0.833537 0.632575 -1.749438 H -0.083954 1.810983 -0.667950 C -0.309770 0.377542 1.697794 C -1.427033 -1.253928 0.209408 O 0.768802 -0.784303 -0.208994 H -1.286158 0.728721 2.024933 H 0.403971 1.191241 1.787432 H -0.003431 -0.448011 2.339119 C -2.588628 -1.249157 -0.421459 H -1.116052 -2.124286 0.776893 H -2.941987 -0.403796 -0.998553 H -3.244031 -2.107110 -0.365596 N 1.968795 -0.103424 -0.195120 O 2.901686 -0.806818 -0.416262 O 1.956103 1.080399 0.009791 Rotational constants (GHz): 2.3433100 0.9495300 0.8276400 Vibrational harmonic frequencies (cm-1): 61.5161 83.5609 120.4991 149.8603 195.7755 216.5025 241.8443 308.2429 331.0938 376.8587 394.7881 412.5198 487.8113 661.7461 719.4163 762.3313 779.0554 820.1192 852.7568 930.6045 956.0564 991.1860 999.4953 1038.4051 1056.6255 1101.0298 1115.4992 1130.5426 1228.7565 1296.1449 1334.5113 1347.3950 1398.0339 1399.5107 1414.1224 1464.1612 1493.5027 1507.8564 1736.3734 1752.2588 2974.7018 3030.2247 3083.4430 3159.0344 3166.6099 3179.7466 3182.0816 3252.8697 Zero-point correction (Hartree): 0.136000 isoprene2NO31O.cmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74686292 Electronic state : 2-A Cartesian coordinates (Angs): O 2.727609 -0.941926 -0.125514 C 1.466240 -0.982235 -0.633428 C 0.444945 -0.162892 0.174431 H 1.442823 -0.704433 -1.694350 H 1.167479 -2.044137 -0.594188 C 0.378495 -0.673268 1.604005 C 0.734088 1.314335 0.104329 O -0.761818 -0.504403 -0.589009 H 1.396938 -0.718587 1.986748 H -0.047967 -1.676990 1.621783 H -0.209924 -0.021686 2.241308 C 1.800401 1.850889 -0.467506 H 0.017938 1.949754 0.608434 H 2.562842 1.267353 -0.968159 H 1.955852 2.920519 -0.437008 N -1.978372 -0.011970 -0.173023 O -2.882996 -0.381830 -0.852632 O -2.005594 0.707037 0.786606 Rotational constants (GHz): 2.3758200 0.9123400 0.8405500 Vibrational harmonic frequencies (cm-1): 55.6803 83.1910 122.3559 148.4157 179.3310 221.1999 279.2109 300.7535 325.8894 360.2299 403.5917 440.1758 477.6212 662.7018 735.4374 755.6677 786.2926 818.2083 819.6517 923.5760 971.4006 984.8197 1002.2608 1043.6439 1054.8025 1100.1507 1106.3656 1122.5308 1239.6207 1303.0183 1341.9657 1362.5399 1388.7477 1401.1719 1414.8864 1467.7811 1493.5545 1505.6493 1731.6635 1754.0439 2958.7583 3035.3861 3074.0541 3149.1635 3167.8697 3184.5173 3209.8996 3251.9441 Zero-point correction (Hartree): 0.136055 isoprene2NO31O.ctmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73749468 Cartesian coordinates (Angs): O 0.056055 -0.845777 1.752412 C 0.665864 0.342634 1.424895 C 0.683862 0.559923 -0.099335 H 0.206799 1.227169 1.892896 H 1.712329 0.278233 1.747255 C 1.426826 1.851630 -0.398834 C 1.285969 -0.563494 -0.904338 O -0.665534 0.900184 -0.523537 H 2.462752 1.755456 -0.079152 H 0.958098 2.688474 0.117535 H 1.405647 2.041217 -1.470232 C 1.988217 -1.571390 -0.420216 H 1.157452 -0.454780 -1.975680 H 2.122160 -1.730650 0.640082 H 2.442090 -2.292012 -1.085624 N -1.650557 -0.096817 -0.348075 O -1.412554 -1.175325 -0.794624 O -2.630198 0.302019 0.195301 Rotational constants (GHz): 1.8642685 1.1701522 1.0844658 isoprene2NO31O.ctmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74302387 Electronic state : 2-A Cartesian coordinates (Angs): O -0.876633 -1.670272 -1.146893 C -0.882302 -0.321893 -1.328398 C -0.562661 0.586308 -0.122831 H -0.249612 -0.007776 -2.169906 H -1.921370 -0.108513 -1.634741 C -1.148306 1.970188 -0.399996 C -1.012354 0.092094 1.221145 O 0.862070 0.907814 -0.092112 H -2.234043 1.902337 -0.393654 H -0.808762 2.337777 -1.368769 H -0.834392 2.670719 0.370716 C -2.049534 -0.696621 1.438726 H -0.450748 0.503485 2.054021 H -2.622828 -1.134387 0.633266 H -2.350775 -0.942858 2.447069 N 1.742801 -0.129348 0.159855 O 2.871415 0.236396 0.265376 O 1.293632 -1.235914 0.235020 Rotational constants (GHz): 1.8744600 1.1267500 1.0120700 Vibrational harmonic frequencies (cm-1): 61.8846 76.7359 110.2751 140.9922 184.0758 219.0916 267.2029 304.9516 319.7174 344.7536 407.9900 436.7847 503.6720 644.6581 687.5799 762.3115 777.8790 822.6699 863.9696 933.7900 961.7940 981.2721 982.9508 1035.0235 1058.7117 1092.2834 1124.4910 1185.6768 1232.0101 1282.1051 1326.9420 1361.3409 1395.9896 1404.1059 1409.2695 1462.4421 1489.1891 1502.3870 1744.1202 1757.9899 2956.0115 3018.2836 3071.2914 3150.9273 3166.7434 3167.9746 3182.0659 3263.6196 Zero-point correction (Hartree): 0.135865 isoprene2NO31O.ctpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74567749 Electronic state : 2-A Cartesian coordinates (Angs): O -0.947353 1.998287 0.005607 C -0.809354 0.972790 0.888878 C -0.527964 -0.390030 0.250973 H 0.037317 1.263246 1.529604 H -1.676530 0.880552 1.556797 C -0.269639 -1.458302 1.306601 C -1.662320 -0.831223 -0.642512 O 0.558987 -0.317377 -0.725234 H -1.189323 -1.620050 1.867739 H 0.519608 -1.171342 1.995179 H -0.000655 -2.395640 0.821415 C -2.780071 -0.161392 -0.863462 H -1.501628 -1.794683 -1.114163 H -2.978603 0.810599 -0.430159 H -3.545100 -0.570888 -1.508274 N 1.825590 0.015730 -0.298759 O 2.633403 -0.029845 -1.169752 O 1.986446 0.311065 0.855667 Rotational constants (GHz): 2.1501800 0.9906800 0.9419200 Vibrational harmonic frequencies (cm-1): 53.4554 72.9530 99.6048 151.4840 184.2200 213.9288 253.8998 313.3239 328.9807 364.8832 394.4320 443.3359 539.6451 621.0906 690.2758 766.8738 795.9753 818.0514 851.2941 922.0267 946.2404 977.0862 999.5019 1039.5781 1053.8110 1089.8119 1098.1392 1155.7168 1220.5865 1305.3437 1328.3413 1346.1694 1394.3688 1399.6692 1412.8443 1465.1348 1492.1324 1506.5797 1738.2670 1751.2061 2983.1500 3023.9883 3079.2299 3148.6776 3168.7904 3177.2600 3180.6003 3254.6098 Zero-point correction (Hartree): 0.135817 isoprene2NO31O.hcpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74548148 Electronic state : 2-A Cartesian coordinates (Angs): O 0.185311 2.381807 -0.549064 C -0.531272 1.275230 -0.885209 C -0.694876 0.191674 0.208947 H -1.533521 1.679897 -1.108834 H -0.184066 0.809572 -1.816606 C -0.561458 0.756700 1.613148 C -2.045637 -0.451654 0.024100 O 0.229189 -0.912489 0.000521 H -1.333301 1.510837 1.764813 H 0.402855 1.234252 1.755604 H -0.703665 -0.041934 2.338918 C -2.292714 -1.671937 -0.420124 H -2.865227 0.209665 0.286545 H -1.500495 -2.357754 -0.683059 H -3.311753 -2.017731 -0.522001 N 1.579896 -0.638687 -0.026328 O 2.248041 -1.621631 -0.095773 O 1.928166 0.507805 0.009784 Rotational constants (GHz): 1.6793200 1.2823000 0.8952700 Vibrational harmonic frequencies (cm-1): 68.8654 79.4534 126.3897 131.6195 177.2640 239.0239 270.8274 280.4111 330.7655 367.8263 417.9011 457.9907 522.0696 627.4025 690.4447 769.9244 800.0726 821.6400 846.3959 937.3823 962.7371 994.2699 998.7978 1038.8863 1042.2888 1109.7478 1144.3238 1195.0490 1214.5530 1265.1661 1332.0971 1361.4970 1379.7283 1403.5466 1417.5526 1451.6833 1487.5654 1502.6038 1736.1216 1755.7753 2960.4776 3029.4626 3081.3671 3151.8020 3169.0930 3185.6067 3188.5430 3271.5693 Zero-point correction (Hartree): 0.136224 isoprene2NO31O.hlmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74517260 Electronic state : 2-A Cartesian coordinates (Angs): O 1.158780 1.926959 0.829152 C 1.237836 1.247549 -0.348487 C 0.793346 -0.230832 -0.339166 H 0.740715 1.774436 -1.173180 H 2.317153 1.269262 -0.579943 C 1.613819 -0.997832 -1.373181 C 0.918996 -0.863832 1.018411 O -0.547842 -0.389197 -0.875399 H 2.644644 -1.069803 -1.029983 H 1.591160 -0.483354 -2.334368 H 1.212639 -2.001497 -1.491426 C 0.108212 -1.796533 1.485557 H 1.761135 -0.516422 1.604798 H -0.746762 -2.146457 0.919469 H 0.268675 -2.234240 2.460156 N -1.581899 0.233614 -0.191828 O -2.656244 -0.149383 -0.534994 O -1.298358 1.064328 0.619799 Rotational constants (GHz): 1.6929400 1.2410000 1.0761600 Vibrational harmonic frequencies (cm-1): 60.5234 78.2782 116.4164 126.2888 193.2117 232.7002 279.2276 297.8216 321.3403 349.0988 374.8057 497.8267 538.6862 610.0847 700.0201 761.4024 783.2604 821.1479 855.8462 931.8220 968.0998 979.2003 994.8727 1028.4829 1057.7643 1102.9477 1120.3077 1203.8995 1217.1180 1256.1924 1329.9363 1369.4025 1385.4485 1407.8734 1409.8775 1456.9264 1488.7900 1500.6406 1738.9892 1762.0078 2957.3088 3030.1264 3069.7889 3147.7654 3167.4687 3167.7821 3194.4950 3257.9926 Zero-point correction (Hartree): 0.136010 isoprene2NO31O.hmmt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97154662 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87404525 T1 diagnostic: 0.022920 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83600720 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85527839 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84383332 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86099064 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86996163 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86096634 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74849836 Electronic state : 2-A Cartesian coordinates (Angs): O 2.600619 -0.967411 -0.633100 C 1.282798 -1.130275 -0.344866 C 0.661895 0.127923 0.293582 H 0.810068 -1.359771 -1.312680 H 1.109088 -2.008279 0.294284 C 1.479694 0.499293 1.526979 C 0.603786 1.283777 -0.664578 O -0.635515 -0.165160 0.876177 H 2.487387 0.763384 1.212284 H 1.528986 -0.343806 2.215818 H 1.024779 1.352167 2.025193 C -0.345578 2.202580 -0.684260 H 1.449480 1.338582 -1.341367 H -1.190553 2.167299 -0.006448 H -0.311872 3.022657 -1.386774 N -1.668419 -0.507025 0.017356 O -2.736134 -0.460126 0.540545 O -1.394469 -0.817659 -1.106490 Rotational constants (GHz): 1.9902200 1.0599300 0.9530200 Vibrational harmonic frequencies (cm-1): 59.0557 85.2369 105.4327 132.4254 181.7953 250.2631 261.9855 294.4428 309.3063 356.1329 390.5832 403.9620 534.5389 671.4324 695.2730 756.5978 783.2918 801.7841 827.7223 930.0447 980.9572 982.4169 995.7875 1035.9817 1054.7855 1076.0562 1099.6552 1169.2186 1226.0710 1265.8462 1322.6550 1358.3555 1376.2230 1406.5535 1409.7546 1456.5231 1491.6384 1497.1360 1737.5881 1759.9824 2975.2500 3015.0134 3073.3707 3154.3752 3163.7814 3169.2236 3183.3810 3256.0462 Zero-point correction (Hartree): 0.135608 isoprene2NO31O.hmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74720798 Electronic state : 2-A Cartesian coordinates (Angs): O 2.118134 -1.672088 -0.610212 C 0.873103 -1.152801 -0.775883 C 0.563391 -0.018411 0.223476 H 0.715553 -0.810078 -1.808525 H 0.186680 -2.001583 -0.626044 C 0.513612 -0.508104 1.663444 C 1.637640 1.029987 0.082494 O -0.651135 0.680431 -0.163985 H 1.497268 -0.897957 1.920804 H -0.218824 -1.299173 1.798222 H 0.287355 0.324806 2.327002 C 1.466490 2.302452 -0.231467 H 2.629418 0.634785 0.272509 H 0.490156 2.721530 -0.427607 H 2.318956 2.963669 -0.298376 N -1.851452 0.007177 -0.122169 O -2.786316 0.719861 -0.303020 O -1.839661 -1.178827 0.067819 Rotational constants (GHz): 1.8856100 1.0969700 0.8476300 Vibrational harmonic frequencies (cm-1): 62.4385 73.0452 114.1209 139.2172 175.7902 222.1199 230.4681 294.5199 316.5504 376.2515 397.6351 433.7126 507.8163 648.9272 707.0141 745.9969 767.9270 796.5817 821.5974 931.8937 965.9167 996.7433 998.1136 1041.2301 1048.4360 1081.0846 1101.2729 1177.1752 1220.0667 1279.1642 1327.2764 1349.3264 1375.4719 1402.4308 1412.0595 1453.5456 1493.3646 1507.0174 1735.7579 1754.4858 2969.9892 3014.2571 3081.5664 3156.0639 3174.1274 3177.3122 3188.4669 3269.2747 Zero-point correction (Hartree): 0.135584 isoprene2NO31O.hmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74732459 Electronic state : 2-A Cartesian coordinates (Angs): O 2.990559 -0.284730 -0.397100 C 1.738382 -0.511071 -0.871577 C 0.618001 -0.166021 0.136022 H 1.600581 0.058106 -1.802879 H 1.669862 -1.572787 -1.161309 C 0.748429 -1.074231 1.349623 C 0.704052 1.295559 0.479467 O -0.539259 -0.463323 -0.685007 H 1.788185 -1.042765 1.675824 H 0.504230 -2.099898 1.072193 H 0.111904 -0.761085 2.169397 C -0.003721 2.256710 -0.087038 H 1.452142 1.528550 1.228517 H -0.751749 2.051235 -0.843293 H 0.137543 3.289879 0.195575 N -1.798169 -0.307751 -0.124924 O -2.671927 -0.467061 -0.919017 O -1.873920 -0.047718 1.038806 Rotational constants (GHz): 2.2476200 0.9743800 0.8982100 Vibrational harmonic frequencies (cm-1): 53.5130 76.8636 113.9485 132.5520 162.2708 223.2311 272.1762 288.2198 339.9091 360.3867 373.8038 443.4015 536.3661 592.2014 658.8951 734.3734 750.5497 805.3789 821.8441 928.5680 963.4616 981.9736 989.5414 1023.7437 1047.5551 1061.1671 1101.6757 1176.5291 1243.4781 1276.7575 1326.2971 1347.9269 1384.7699 1407.5282 1416.7012 1456.4765 1493.2318 1513.4916 1737.7033 1762.0562 2964.5998 3005.0777 3074.1183 3142.1896 3167.7567 3188.5272 3193.7673 3257.5648 Zero-point correction (Hartree): 0.135264 isoprene2NO31O.htpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74546365 Electronic state : 2-A Cartesian coordinates (Angs): O -0.566785 -1.202004 1.827466 C -0.633778 -1.475610 0.499138 C -0.642028 -0.233399 -0.413944 H 0.232907 -2.117684 0.281200 H -1.516979 -2.089663 0.269708 C -0.486858 -0.619113 -1.879457 C -1.949341 0.489711 -0.209280 O 0.350245 0.739332 -0.002663 H -1.344945 -1.221070 -2.178630 H 0.418411 -1.194214 -2.052140 H -0.473928 0.279427 -2.493929 C -2.121457 1.674241 0.350121 H -2.804611 -0.075766 -0.565068 H -1.291812 2.259370 0.718923 H -3.114956 2.087491 0.452675 N 1.675561 0.375282 0.027837 O 2.387674 1.259256 0.382114 O 1.974838 -0.742813 -0.295300 Rotational constants (GHz): 1.8046000 1.1043900 1.0232800 Vibrational harmonic frequencies (cm-1): 41.4701 68.0299 72.7205 155.7552 181.7403 214.2898 244.5256 299.0163 335.9556 365.6958 395.1183 507.9470 544.4737 574.1952 691.7784 741.5638 771.7198 818.3831 839.3926 917.8044 946.0315 995.0774 999.2508 1034.8983 1043.8450 1099.6445 1107.2648 1168.5988 1217.4966 1283.6842 1332.3837 1362.2546 1376.0435 1404.6878 1418.6223 1455.1978 1491.9426 1507.2302 1737.6596 1754.4515 2982.9178 3013.8988 3078.5795 3148.2373 3170.1960 3176.9825 3186.8547 3273.2597 Zero-point correction (Hartree): 0.135662 isoprene2NO31O.lcpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74474184 Electronic state : 2-A Cartesian coordinates (Angs): O 0.063468 2.373414 -0.167947 C -0.455578 1.298586 -0.819764 C -0.642745 0.003861 0.009132 H -1.461432 1.642086 -1.118260 H 0.077806 1.075377 -1.753130 C -0.777058 0.278413 1.490162 C -1.798533 -0.758013 -0.591364 O 0.442951 -0.950217 -0.247874 H -1.627095 0.938628 1.658551 H 0.107145 0.781683 1.867645 H -0.936173 -0.654783 2.026736 C -2.933555 -1.042250 0.022492 H -1.648027 -1.053061 -1.624945 H -3.117497 -0.772132 1.053509 H -3.725238 -1.562429 -0.497979 N 1.741726 -0.547586 -0.009325 O 2.530951 -1.428614 -0.142034 O 1.935535 0.599686 0.281506 Rotational constants (GHz): 1.9532900 1.1058000 0.8503700 Vibrational harmonic frequencies (cm-1): 67.7507 83.3743 121.8561 133.4453 202.1022 243.2704 274.1145 308.6817 328.3776 349.2110 405.1049 437.3580 561.1820 595.7976 684.6146 763.4942 796.1142 821.1051 850.0291 928.5206 954.3232 982.8916 998.0266 1031.4421 1044.2523 1100.6194 1127.1105 1195.7311 1231.2912 1274.8261 1330.9278 1368.0395 1385.9858 1401.4628 1419.6915 1452.5089 1495.7506 1501.6519 1742.0815 1753.7421 2956.1236 3026.4343 3085.2445 3156.5805 3169.3736 3182.2376 3190.0384 3262.8627 Zero-point correction (Hartree): 0.136181 isoprene2NO31O.lmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74668799 Electronic state : 2-A Cartesian coordinates (Angs): O 2.041705 -1.717574 -0.474980 C 0.729318 -1.398346 -0.330216 C 0.521014 -0.000016 0.292368 H 0.304283 -1.452716 -1.343988 H 0.196310 -2.159743 0.259481 C 1.327184 0.086774 1.576487 C 0.814316 1.098393 -0.692298 O -0.847486 0.117160 0.817220 H 2.380752 -0.057458 1.349277 H 1.006290 -0.697634 2.260005 H 1.182486 1.052827 2.054425 C 1.817140 1.954364 -0.587459 H 0.170043 1.132920 -1.561569 H 2.502140 1.951301 0.249239 H 1.989511 2.693700 -1.357219 N -1.909812 0.021723 -0.051953 O -2.956225 0.248765 0.465224 O -1.690113 -0.281135 -1.194873 Rotational constants (GHz): 1.9893500 0.9881500 0.8934500 Vibrational harmonic frequencies (cm-1): 49.2839 68.4225 100.7105 144.6484 195.7524 258.2279 297.4638 298.7967 316.7030 362.5189 395.8638 424.9173 501.8407 623.1235 727.6914 747.8973 773.6135 800.6062 823.6723 931.1432 968.8286 977.9496 1003.2032 1034.8540 1050.6844 1099.2893 1108.2759 1131.4307 1223.6313 1306.7082 1345.6542 1355.1283 1378.7917 1402.0839 1410.2767 1458.0201 1499.4844 1506.4015 1735.9062 1751.1953 2974.1475 3008.5324 3083.9665 3160.7135 3174.9310 3178.4029 3201.7381 3262.2300 Zero-point correction (Hartree): 0.135859 isoprene2NO31O.lmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74612277 Electronic state : 2-A Cartesian coordinates (Angs): O -1.859268 1.848304 -0.389172 C -0.623128 1.315276 -0.579499 C -0.479646 -0.078770 0.070349 H -0.357399 1.275164 -1.645568 H 0.070828 2.034931 -0.118432 C -0.570507 -0.024144 1.580262 C -1.501547 -0.984737 -0.569337 O 0.757884 -0.726274 -0.383038 H -1.519717 0.436373 1.849554 H 0.229481 0.578397 2.000074 H -0.531835 -1.027889 1.999037 C -2.578574 -1.465746 0.024886 H -1.312354 -1.196768 -1.616268 H -2.803629 -1.269855 1.064209 H -3.283742 -2.073362 -0.524417 N 1.972271 -0.153421 -0.072573 O 2.896998 -0.833060 -0.384473 O 1.982246 0.929241 0.449165 Rotational constants (GHz): 2.2210900 0.9644600 0.8173400 Vibrational harmonic frequencies (cm-1): 61.9860 70.5364 102.6371 140.5902 186.4812 246.8978 258.2384 304.4499 323.9548 371.0912 402.1014 425.0862 493.5530 625.2894 726.5766 764.9271 776.9268 813.7397 821.5106 926.0065 957.7588 991.7484 996.2139 1035.3945 1044.0238 1101.8254 1110.5965 1132.6787 1222.9087 1308.6047 1331.8678 1355.6082 1385.1999 1401.8140 1417.0010 1455.4696 1502.4016 1512.2753 1743.6247 1750.5402 2977.5109 3018.4311 3087.0675 3160.8372 3174.4134 3179.4469 3185.6988 3265.0870 Zero-point correction (Hartree): 0.135890 isoprene2NO31O.lmtt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97092241 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87366437 T1 diagnostic: 0.021897 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83696330 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85577565 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84405677 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86091212 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87010655 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86189937 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74814686 Electronic state : 2-A Cartesian coordinates (Angs): O 2.750292 -1.019349 -0.122585 C 1.444119 -1.289597 -0.374528 C 0.475594 -0.176527 0.091632 H 1.314300 -1.491637 -1.447795 H 1.192718 -2.237136 0.129726 C 0.618375 0.026477 1.587243 C 0.699488 1.043391 -0.752772 O -0.789595 -0.813909 -0.255543 H 1.673256 0.170744 1.817128 H 0.275576 -0.866774 2.109250 H 0.056495 0.888460 1.932535 C 1.423275 2.087085 -0.389780 H 0.279861 0.985505 -1.752640 H 1.861552 2.165678 0.596040 H 1.602774 2.902535 -1.075777 N -1.950148 -0.088658 -0.056429 O -2.927919 -0.685871 -0.381650 O -1.854104 1.013910 0.399250 Rotational constants (GHz): 2.2455900 0.9798100 0.8276500 Vibrational harmonic frequencies (cm-1): 60.6459 76.0102 104.9925 139.5213 160.5085 240.8072 265.1110 296.9118 322.9052 359.0273 415.6652 437.9157 492.6642 579.9835 641.4503 742.6296 756.0033 795.8236 820.3819 924.1847 961.7449 967.7181 984.6048 1030.0958 1037.6657 1090.9275 1105.8914 1139.5045 1232.5338 1314.0585 1326.1385 1347.2497 1388.0013 1403.9059 1414.5728 1455.3191 1495.0544 1510.0042 1740.8971 1757.6933 2968.1625 3005.5769 3078.8978 3148.1020 3164.6497 3181.3808 3185.8763 3264.1501 Zero-point correction (Hartree): 0.135172 isoprene2NO31O.lpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74675910 Electronic state : 2-A Cartesian coordinates (Angs): O 0.070169 2.413328 -0.361824 C -0.541825 1.308987 -0.861988 C -0.683523 0.147334 0.138513 H -1.541510 1.559226 -1.247835 H 0.041916 1.010031 -1.745159 C -1.533116 0.611937 1.308916 C -1.205454 -1.083979 -0.555224 O 0.585733 -0.125516 0.818877 H -2.527987 0.879580 0.957218 H -1.069137 1.489494 1.755069 H -1.614769 -0.169397 2.061208 C -2.349098 -1.683876 -0.266307 H -0.593625 -1.461028 -1.364509 H -3.001688 -1.346656 0.527646 H -2.671373 -2.550136 -0.827431 N 1.686091 -0.490144 0.080621 O 2.646091 -0.697838 0.750480 O 1.579712 -0.562789 -1.115533 Rotational constants (GHz): 1.7325900 1.1527000 0.9245000 Vibrational harmonic frequencies (cm-1): 42.0173 71.0504 76.8500 168.2601 200.9392 256.5405 305.3705 319.9772 335.1155 362.5070 377.3630 441.3836 546.6232 605.5553 672.9391 700.9103 767.5514 819.2165 846.3370 930.7711 955.6591 979.6428 1007.1253 1009.4349 1055.5075 1090.8293 1100.5170 1177.9889 1210.1914 1305.4648 1346.2646 1358.5959 1369.9855 1406.8682 1415.6353 1456.9260 1499.6083 1506.2268 1733.7913 1750.7685 2984.1651 3013.9776 3080.4995 3160.4545 3166.0867 3177.0686 3204.3441 3260.4284 Zero-point correction (Hartree): 0.135850 isoprene2NO31O.lppp ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74079999 Electronic state : 2-A Cartesian coordinates (Angs): O 0.825815 1.966476 0.097518 C -0.379336 1.525962 -0.362557 C -0.704368 0.076971 0.030880 H -1.194675 2.198390 -0.062435 H -0.307382 1.599704 -1.461901 C -0.846134 -0.057032 1.534964 C -1.917370 -0.368205 -0.743767 O 0.324899 -0.777354 -0.557477 H -1.741974 0.480321 1.844465 H 0.005749 0.376826 2.048541 H -0.939111 -1.102673 1.820368 C -3.102339 -0.657761 -0.234473 H -1.758745 -0.424070 -1.815677 H -3.302998 -0.628520 0.827619 H -3.921139 -0.943943 -0.879623 N 1.644804 -0.626775 -0.100969 O 1.835235 -0.734241 1.071562 O 2.432041 -0.490908 -0.982210 Rotational constants (GHz): 2.2071800 1.0049800 0.9294800 Vibrational harmonic frequencies (cm-1): 37.8019 71.0598 93.2391 123.0245 198.9308 236.3267 263.3192 312.9372 350.0981 366.2585 396.7172 428.5987 580.2128 606.5614 678.4113 728.1291 764.2726 792.2984 854.6083 920.0947 927.9747 970.8662 997.7061 1017.4550 1046.6510 1087.8491 1105.2657 1184.1228 1203.9486 1304.0905 1339.5167 1351.7502 1368.1105 1411.4495 1418.2022 1453.1515 1496.0061 1507.3531 1741.4615 1768.6418 2954.2907 3018.8856 3084.0478 3156.8906 3173.1437 3184.0750 3184.4684 3263.5410 Zero-point correction (Hartree): 0.135605 isoprene2NO31O.lptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74753226 Electronic state : 2-A Cartesian coordinates (Angs): O 1.784536 -2.145089 0.059428 C 1.685929 -0.934126 -0.552027 C 0.609944 0.008452 0.023765 H 2.664139 -0.433733 -0.484056 H 1.514912 -1.099491 -1.626396 C 0.777143 0.121244 1.527332 C 0.669530 1.299878 -0.742572 O -0.596342 -0.732464 -0.329953 H 1.797105 0.433278 1.751540 H 0.619795 -0.856929 1.977040 H 0.087730 0.843410 1.952980 C 1.224563 2.416742 -0.305312 H 0.269090 1.246393 -1.750571 H 1.624256 2.505679 0.696320 H 1.285216 3.290462 -0.938406 N -1.815769 -0.155506 -0.031049 O -2.738848 -0.839250 -0.344066 O -1.818659 0.927595 0.481063 Rotational constants (GHz): 1.7137900 1.1833700 0.8538000 Vibrational harmonic frequencies (cm-1): 58.5668 79.4860 106.0580 113.5809 200.9709 230.1861 235.2061 301.7529 338.2948 345.1526 405.4102 450.6432 559.7783 589.2422 641.1712 687.1211 772.6189 816.5256 820.5563 945.8284 948.3005 975.0946 988.0272 1012.6499 1041.0408 1093.7040 1095.8450 1204.4168 1208.7665 1290.9298 1330.5515 1358.2524 1382.3053 1403.0810 1415.3104 1454.8035 1497.3160 1506.6216 1739.3208 1755.7622 2979.0486 3012.4537 3083.3299 3152.6285 3164.8904 3179.4953 3186.9141 3262.0952 Zero-point correction (Hartree): 0.135371 isoprene2NO31O.ltmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74444758 Electronic state : 2-A Cartesian coordinates (Angs): O -0.391165 2.286204 -0.289031 C -0.551155 1.410857 0.740552 C -0.659881 -0.089892 0.388666 H 0.201596 1.551626 1.528224 H -1.516124 1.712385 1.183561 C -1.496740 -0.780049 1.452775 C -1.139236 -0.306692 -1.021566 O 0.631662 -0.763102 0.599311 H -2.525894 -0.431766 1.392904 H -1.099929 -0.542880 2.439295 H -1.473672 -1.859336 1.321929 C -2.165853 -1.071966 -1.353897 H -0.594979 0.233734 -1.783262 H -2.752325 -1.615818 -0.625425 H -2.458435 -1.176846 -2.389497 N 1.723733 -0.325344 -0.116964 O 2.691041 -0.998420 0.051593 O 1.597313 0.654414 -0.797893 Rotational constants (GHz): 1.7748000 1.1259100 0.9776500 Vibrational harmonic frequencies (cm-1): 59.3032 75.2079 127.5214 142.8321 204.6042 249.9887 302.7048 323.0516 338.1806 348.8127 389.8817 444.1969 549.5332 593.3404 727.5753 761.0233 771.2231 822.1035 863.3886 932.1081 962.2441 975.2319 1005.1996 1032.5262 1059.0735 1109.2834 1128.1818 1209.7481 1233.4964 1264.3032 1342.8212 1379.1147 1385.3351 1401.9119 1414.0809 1458.9139 1495.4354 1511.0693 1735.5472 1752.2933 2957.8523 3022.2592 3079.1067 3153.8475 3169.4199 3175.0677 3219.6125 3257.6753 Zero-point correction (Hartree): 0.136502 isoprene2NO31O.ltpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74605301 Electronic state : 2-A Cartesian coordinates (Angs): O -0.234292 2.246793 -0.506051 C -0.498928 1.440430 0.553768 C -0.619910 -0.057518 0.212279 H 0.308269 1.617079 1.280555 H -1.423395 1.758249 1.058339 C -0.746364 -0.904591 1.462571 C -1.769297 -0.211355 -0.753616 O 0.486440 -0.504251 -0.634509 H -1.641482 -0.607844 2.008575 H 0.112028 -0.771565 2.114062 H -0.837251 -1.955971 1.195897 C -2.875120 -0.899541 -0.530931 H -1.633359 0.334009 -1.681142 H -3.040318 -1.457363 0.381025 H -3.663610 -0.925805 -1.269846 N 1.780226 -0.379248 -0.178999 O 2.584512 -0.780188 -0.957101 O 1.965247 0.095070 0.910298 Rotational constants (GHz): 2.0107700 1.0203200 0.9117900 Vibrational harmonic frequencies (cm-1): 51.7188 73.0247 87.8248 153.6732 203.8121 249.3447 259.9396 320.6110 334.6207 363.9197 381.2364 448.9857 540.1611 619.0299 674.8737 716.4977 770.5228 817.7740 828.1274 911.7951 945.4634 977.5335 995.0458 1025.8873 1051.6304 1087.1327 1098.3574 1190.0488 1216.4744 1299.3805 1328.9450 1364.5495 1369.9296 1408.5932 1417.1914 1453.5435 1503.7720 1508.9287 1740.9686 1751.4205 2979.8884 3011.4438 3082.3464 3152.0439 3175.7163 3180.2005 3186.1880 3261.1271 Zero-point correction (Hartree): 0.135713 isoprene2NO31O.lttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74701111 Electronic state : 2-A Cartesian coordinates (Angs): O 1.820998 -1.829714 -0.775439 C 1.632990 -1.146251 0.385898 C 0.584243 -0.018583 0.330053 H 1.366252 -1.868654 1.172891 H 2.600232 -0.716360 0.686730 C 0.532575 0.673505 1.679592 C 0.882881 0.862766 -0.849708 O -0.620207 -0.808132 0.091142 H 1.528095 1.030605 1.942589 H 0.213662 -0.037518 2.441210 H -0.148803 1.518368 1.671018 C 1.338254 2.100779 -0.773522 H 0.761332 0.375210 -1.810566 H 1.468667 2.611545 0.171589 H 1.589343 2.653371 -1.667742 N -1.808043 -0.131347 -0.110762 O -2.720145 -0.861028 -0.341849 O -1.799163 1.063818 -0.032137 Rotational constants (GHz): 1.7827200 1.1319300 0.9024600 Vibrational harmonic frequencies (cm-1): 58.1599 87.6206 107.6990 115.6327 198.8465 223.4011 254.4848 299.2660 301.9247 376.7415 411.7891 438.9023 533.9432 546.4646 619.2781 715.8087 786.6071 794.7316 820.7213 919.8762 941.7550 975.2398 989.8155 1028.6313 1047.8329 1081.4892 1101.3448 1199.0853 1227.5379 1282.2824 1330.2630 1360.5103 1391.5690 1402.6842 1411.9858 1456.8189 1491.6686 1512.8814 1741.6435 1756.7092 2975.3342 3011.0411 3077.2354 3143.5265 3174.3259 3182.0960 3188.3956 3259.6577 Zero-point correction (Hartree): 0.135221 isoprene2NO31O.mcpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74329262 Electronic state : 2-A Cartesian coordinates (Angs): O -0.271058 2.280307 -0.230625 C -0.683833 1.103914 -0.775609 C -0.603209 -0.142631 0.131255 H -1.744369 1.287158 -1.011130 H -0.200839 0.897353 -1.739117 C -0.615771 0.206967 1.610773 C -1.703631 -1.130109 -0.194178 O 0.574557 -0.953244 -0.199005 H -1.546494 0.727714 1.832074 H 0.210790 0.861271 1.870350 H -0.580421 -0.707025 2.200915 C -2.986599 -0.826340 -0.290680 H -1.377261 -2.157393 -0.301200 H -3.360426 0.183401 -0.168803 H -3.722148 -1.594855 -0.479699 N 1.820074 -0.373395 -0.091977 O 2.707725 -1.151939 -0.245590 O 1.881141 0.805543 0.119105 Rotational constants (GHz): 2.1004900 1.0653500 0.8465800 Vibrational harmonic frequencies (cm-1): 56.8549 70.0551 117.5073 129.6349 178.9753 238.7181 265.2579 301.6705 315.5164 362.3693 395.4731 443.3292 545.4592 615.6529 682.2205 759.4137 789.3555 822.1566 839.2913 934.7443 959.6427 985.2895 987.2767 1035.9001 1043.2021 1103.8611 1114.6010 1208.9710 1225.6472 1250.2099 1331.7756 1368.1614 1375.7767 1400.7808 1413.5245 1458.0348 1483.4171 1499.9681 1735.5931 1753.2806 2983.1800 3034.8652 3082.5834 3155.2354 3166.2464 3185.8836 3195.0486 3255.3360 Zero-point correction (Hartree): 0.135909 isoprene2NO31O.mmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74787161 Electronic state : 2-A Cartesian coordinates (Angs): O -2.305667 -0.554959 1.265026 C -0.954773 -0.466746 1.128944 C -0.480336 -0.339702 -0.326222 H -0.629814 0.390813 1.736266 H -0.480695 -1.344723 1.596029 C -1.155846 -1.401948 -1.186233 C -0.676199 1.019581 -0.937931 O 0.922706 -0.742446 -0.427705 H -2.230178 -1.239543 -1.157850 H -0.928335 -2.396801 -0.804150 H -0.805944 -1.327909 -2.213828 C -1.533121 1.931287 -0.513340 H -0.090105 1.191844 -1.835720 H -2.148566 1.783431 0.364716 H -1.656193 2.862855 -1.047200 N 1.868587 0.061653 0.179349 O 2.985195 -0.257015 -0.081060 O 1.484188 0.953624 0.883112 Rotational constants (GHz): 2.0716300 0.9935700 0.9340300 Vibrational harmonic frequencies (cm-1): 54.2127 80.6233 100.8126 135.2982 179.2970 244.0020 265.3985 288.3521 309.0708 368.8342 399.5677 432.5597 454.5093 591.1988 671.0160 718.6969 771.3612 774.3591 823.0538 932.3601 969.3982 978.9708 989.8172 1035.1165 1039.8433 1098.8034 1101.7889 1122.5580 1253.5102 1304.7877 1325.9933 1360.5986 1385.9771 1403.7808 1409.9820 1462.5915 1492.5242 1498.0490 1739.2331 1755.2556 2975.1056 3004.4625 3076.6396 3154.7853 3164.2200 3175.4901 3176.1040 3257.7809 Zero-point correction (Hartree): 0.135113 isoprene2NO31O.mpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74694763 Electronic state : 2-A Cartesian coordinates (Angs): O -0.566386 2.160777 -0.981974 C -0.928252 0.849197 -0.971827 C -0.645282 0.128904 0.352218 H -2.003683 0.788189 -1.196383 H -0.432812 0.350994 -1.816764 C -1.383578 0.830260 1.487562 C -0.980430 -1.336486 0.334497 O 0.741818 0.328079 0.756242 H -2.454843 0.756752 1.308600 H -1.088295 1.877620 1.523908 H -1.152016 0.355479 2.438744 C -1.909090 -1.908254 -0.412931 H -0.425725 -1.927389 1.056734 H -2.492041 -1.363909 -1.144048 H -2.120246 -2.963531 -0.315953 N 1.728257 -0.251437 -0.016140 O 2.821796 -0.072756 0.416525 O 1.396729 -0.853083 -1.000665 Rotational constants (GHz): 1.7187700 1.1639000 0.9689300 Vibrational harmonic frequencies (cm-1): 28.3684 61.3370 81.4955 158.3617 181.3567 240.1638 263.2331 299.2294 312.1565 346.6944 385.6152 440.3405 532.3901 564.1218 600.6138 692.6475 766.6843 821.1628 837.2287 934.5257 944.3636 974.4984 978.8116 1017.3899 1041.4286 1067.4524 1101.5377 1200.1617 1250.4777 1260.2922 1331.2452 1365.4277 1382.7725 1404.8900 1416.4886 1462.2843 1489.1115 1500.0304 1737.7258 1754.5635 2988.9580 3016.7991 3077.3827 3162.1267 3163.5967 3167.6532 3178.9453 3259.2605 Zero-point correction (Hartree): 0.134966 isoprene2NO31O.pptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74716634 Electronic state : 2-A Cartesian coordinates (Angs): O 2.421417 -1.325049 -0.611726 C 1.924380 -0.059461 -0.617202 C 0.673414 0.164640 0.256812 H 2.728890 0.604641 -0.262317 H 1.719596 0.258515 -1.649611 C 0.897074 -0.431211 1.637332 C 0.375701 1.640723 0.272275 O -0.316034 -0.568327 -0.515791 H 1.818792 -0.015487 2.046508 H 1.020569 -1.508735 1.555024 H 0.081284 -0.201329 2.313531 C -0.294280 2.278289 -0.672497 H 0.795277 2.183780 1.111889 H -0.729998 1.752340 -1.513919 H -0.448879 3.346510 -0.623505 N -1.626409 -0.553538 -0.067556 O -2.374246 -1.086630 -0.826209 O -1.863438 -0.032913 0.983098 Rotational constants (GHz): 1.8409100 1.1102300 0.9497600 Vibrational harmonic frequencies (cm-1): 55.8982 65.9758 106.5452 110.7353 195.0677 225.4319 232.8898 285.4424 338.2570 353.4203 387.3781 483.8027 537.4024 611.8018 645.7525 680.2800 774.4478 814.9472 826.7307 938.9314 951.7256 981.1390 997.9529 1022.3533 1038.5050 1079.5165 1094.1979 1197.5772 1226.8483 1268.1027 1327.0928 1350.7235 1377.1253 1405.5949 1420.0332 1450.8307 1493.0533 1508.0671 1734.3874 1759.3751 2974.3407 3014.1944 3081.4925 3153.7864 3164.9956 3182.2280 3197.4305 3257.4143 Zero-point correction (Hartree): 0.135280 isoprene2NO31O.pttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74584973 Electronic state : 2-A Cartesian coordinates (Angs): O -2.162276 -0.893176 -1.157342 C -1.871838 0.368088 -0.743121 C -0.613710 0.508741 0.139487 H -1.774233 1.006278 -1.635226 H -2.739958 0.759134 -0.192410 C -0.431112 1.980104 0.480242 C -0.728433 -0.376449 1.352310 O 0.402361 0.029163 -0.782063 H -1.347562 2.348985 0.942692 H -0.250089 2.554928 -0.427695 H 0.389783 2.135691 1.171767 C -0.547796 -1.685850 1.333658 H -1.006512 0.130352 2.269490 H -0.268357 -2.205189 0.425850 H -0.664882 -2.275130 2.232049 N 1.699291 -0.070389 -0.309135 O 2.426769 -0.616321 -1.077900 O 1.948659 0.389067 0.767551 Rotational constants (GHz): 1.8996400 1.0683000 1.0439400 Vibrational harmonic frequencies (cm-1): 57.5621 92.4936 113.4668 123.0457 183.2954 203.5956 243.8122 287.5560 293.3890 375.7192 380.7545 493.8078 542.6056 582.7334 603.5566 709.2311 782.6943 806.8644 823.3457 924.8095 936.3724 978.7124 1002.6434 1025.5452 1040.4229 1104.0916 1110.3803 1176.9566 1205.4685 1291.2603 1329.7411 1360.3968 1385.7048 1404.0717 1416.7176 1454.3790 1488.5322 1512.2193 1733.7470 1758.9814 2975.9444 3012.2888 3073.0621 3139.1347 3170.0079 3182.4298 3188.5871 3261.0607 Zero-point correction (Hartree): 0.135194 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------------- TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hmtt 1.878e+42 0.00 0.00 3.756e+42 29.6 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mmtt 2.301e+42 0.26 0.26 2.948e+42 23.3 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.pptt 1.498e+42 0.44 0.44 1.428e+42 11.3 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.lptt 1.886e+42 0.73 0.73 1.096e+42 8.65 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mpmt 1.368e+42 0.69 0.69 8.556e+41 6.75 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mmmt 1.685e+42 0.92 0.92 7.130e+41 5.63 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hmpt 2.561e+42 1.34 1.34 5.357e+41 4.23 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hlmt 1.193e+42 1.24 1.24 2.953e+41 2.33 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hppp 1.196e+42 1.49 1.49 1.921e+41 1.52 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.lttt 2.090e+42 1.84 1.84 1.856e+41 1.46 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.ltpt 9.306e+41 1.49 1.49 1.496e+41 1.18 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.ptpt 8.903e+41 1.48 1.48 1.469e+41 1.16 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mppp 1.315e+42 1.75 1.75 1.372e+41 1.08 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mmpt 2.235e+42 2.12 2.12 1.237e+41 0.977 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hpmt 9.236e+41 1.72 1.72 1.005e+41 0.793 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.ltmm 1.815e+42 3.75 3.75 6.453e+39 0.0509 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.htmm 2.367e+42 6.37 6.37 1.005e+38 0.000793 Total 1.267e+43 100 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hlmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72981458 Electronic state : 2-A Cartesian coordinates (Angs): O -2.676612 -0.844958 0.595272 C -1.457237 -1.096059 0.716241 C -0.586382 0.271678 -0.412081 H -0.945261 -0.861085 1.654689 H -1.009552 -1.921494 0.135737 C -1.520201 0.363236 -1.584878 C -0.517694 1.429943 0.486445 O 0.625360 -0.213675 -0.920535 H -2.481312 0.738625 -1.247073 H -1.664592 -0.615928 -2.037077 H -1.093329 1.044170 -2.322517 C 0.568637 2.154567 0.725604 H -1.470386 1.679652 0.938862 H 1.525844 1.938074 0.267793 H 0.525191 3.012021 1.381282 N 1.654192 -0.567775 -0.021870 O 2.718787 -0.575513 -0.546305 O 1.346381 -0.838328 1.095745 Rotational constants (GHz): 1.9455300 1.0211800 0.9355200 Vibrational harmonic frequencies (cm-1): i434.9430 53.5119 96.0933 119.2060 140.0670 196.6093 235.8904 244.9987 267.2037 302.3925 345.3185 358.0947 375.3599 551.7330 586.2228 672.8012 693.1644 747.4843 797.9430 850.3587 896.6552 983.4706 997.8320 1023.9809 1034.3305 1061.0615 1151.2914 1182.3094 1242.0220 1271.9411 1318.8302 1408.6704 1412.6106 1433.8055 1458.5769 1474.5040 1486.7813 1575.2255 1695.6262 1787.6172 2939.2632 3070.5416 3071.1859 3148.1289 3171.6506 3184.5794 3194.5973 3260.6947 Zero-point correction (Hartree): 0.133437 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72965307 Electronic state : 2-A Cartesian coordinates (Angs): O 2.187479 -1.634618 -0.536982 C 1.135548 -1.169467 -1.025682 C 0.502381 0.112876 0.339657 H 1.184133 -0.432741 -1.841328 H 0.212794 -1.765675 -0.985947 C 0.438915 -0.698275 1.603183 C 1.560160 1.125597 0.257794 O -0.675946 0.683840 -0.157892 H 1.458908 -0.853160 1.944406 H -0.029273 -1.666002 1.464734 H -0.110118 -0.136179 2.362446 C 1.414915 2.370774 -0.184842 H 2.526650 0.754808 0.575057 H 0.461826 2.754895 -0.518791 H 2.263717 3.038617 -0.212705 N -1.881074 -0.032321 -0.132190 O -2.813527 0.669232 -0.346021 O -1.837087 -1.208122 0.065494 Rotational constants (GHz): 1.8065200 1.0680500 0.8240000 Vibrational harmonic frequencies (cm-1): i425.8420 49.3850 81.5766 103.6351 117.7720 162.5922 193.8246 210.7801 269.7049 309.7369 350.7745 382.4963 414.8711 516.1323 583.3729 681.6491 689.3777 762.6070 805.8841 842.3339 920.4939 980.4828 989.3697 1020.9446 1033.9678 1062.5421 1159.4147 1219.0910 1241.0075 1262.5452 1333.2665 1400.3012 1414.3188 1436.4729 1454.5454 1474.2565 1501.4585 1580.8250 1685.6212 1782.3965 2960.7258 3041.3498 3065.8385 3159.4656 3182.8371 3199.4330 3205.7371 3273.6136 Zero-point correction (Hartree): 0.133434 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95293691 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85156847 T1 diagnostic: 0.032287 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80261535 E(MP3/Aug-CC-pVTZ) (Hartree): -549.81905461 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.83181932 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84183601 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85968224 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82679656 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73137467 Electronic state : 2-A Cartesian coordinates (Angs): O 2.994239 -0.360979 -0.334939 C 1.933023 -0.532086 -0.986371 C 0.520192 -0.111832 0.246290 H 1.640133 0.196968 -1.753832 H 1.575761 -1.557843 -1.166179 C 0.737160 -1.083011 1.367096 C 0.705803 1.315695 0.495173 O -0.528320 -0.429574 -0.643915 H 1.745491 -0.949753 1.752748 H 0.631835 -2.105219 1.007309 H 0.017237 -0.908930 2.165454 C 0.039640 2.283365 -0.126490 H 1.480963 1.547180 1.215340 H -0.715364 2.070272 -0.872661 H 0.233742 3.321841 0.097836 N -1.843506 -0.309057 -0.137192 O -2.663147 -0.540832 -0.962275 O -1.967793 -0.004103 1.008647 Rotational constants (GHz): 2.1804800 0.9435700 0.8691200 Vibrational harmonic frequencies (cm-1): i524.8269 55.2526 96.9476 103.5005 123.4831 147.9866 198.1885 243.4468 280.8772 293.9007 316.6581 376.1201 410.8413 543.2036 594.8167 675.0701 705.9384 721.6748 797.1148 824.0800 879.8114 980.8074 991.8950 1019.0328 1025.1144 1049.4985 1166.3541 1207.3408 1235.4981 1266.1129 1330.1147 1402.0126 1410.2980 1414.0193 1454.7885 1480.3421 1492.8518 1564.3851 1687.6053 1781.8093 2957.3355 3044.4873 3077.9991 3153.0970 3168.6072 3173.9355 3200.9114 3266.0358 Zero-point correction (Hartree): 0.133025 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72930790 Electronic state : 2-A Cartesian coordinates (Angs): O 0.235476 -2.163854 -0.623573 C 0.936307 -1.249314 -1.112527 C 0.864201 0.092918 0.323895 H 2.034644 -1.331982 -1.079892 H 0.541684 -0.639183 -1.932509 C 1.839021 -0.479984 1.315224 C 1.242624 1.336179 -0.347583 O -0.390436 0.027599 0.931742 H 2.853134 -0.399311 0.930338 H 1.596521 -1.521821 1.513033 H 1.774766 0.086977 2.245456 C 0.511555 2.444444 -0.406632 H 2.231865 1.311080 -0.791259 H -0.472074 2.508259 0.037802 H 0.892312 3.330802 -0.893105 N -1.554542 0.032239 0.130490 O -2.525699 -0.180913 0.775593 O -1.436005 0.262673 -1.030957 Rotational constants (GHz): 1.5944200 1.3323500 1.0254600 Vibrational harmonic frequencies (cm-1): i462.2311 46.9929 107.0587 134.7934 160.2123 189.5617 240.6286 254.5047 266.4902 308.9110 326.4459 350.5473 417.9762 537.1927 594.6403 666.9872 734.3123 751.9756 798.9460 843.5537 892.4630 981.1961 1006.9358 1022.8681 1028.8968 1054.9794 1161.2763 1184.0024 1243.0878 1275.8872 1330.6742 1407.4232 1412.0618 1430.9724 1457.1413 1479.0004 1496.2593 1579.7660 1683.9927 1793.1708 2956.3409 3063.5456 3067.6681 3142.4778 3172.6603 3178.0217 3185.8141 3270.0265 Zero-point correction (Hartree): 0.133706 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.hppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72961901 Electronic state : 2-A Cartesian coordinates (Angs): O -0.744311 1.522708 1.227577 C 0.462319 1.179206 1.297666 C 0.735851 0.236575 -0.348283 H 1.248038 1.937008 1.143045 H 0.750367 0.346484 1.954298 C 0.460343 1.246264 -1.430843 C 2.126677 -0.210972 -0.211301 O -0.094577 -0.873148 -0.205787 H 1.329090 1.897020 -1.511755 H -0.417787 1.844355 -1.217126 H 0.317232 0.729888 -2.380840 C 2.512678 -1.400369 0.243632 H 2.861423 0.535326 -0.487664 H 1.797597 -2.157364 0.533228 H 3.562983 -1.641008 0.322971 N -1.506928 -0.668865 -0.167299 O -1.969817 0.062691 -0.979666 O -2.027253 -1.351486 0.646591 Rotational constants (GHz): 1.8451000 1.1299500 1.0057400 Vibrational harmonic frequencies (cm-1): i462.1786 60.6455 87.8220 113.8818 128.1624 183.9975 229.4233 245.7606 272.9882 294.6290 320.7677 390.2655 451.0918 514.6688 581.2130 678.8091 733.5923 765.4195 797.3550 849.4912 889.6521 983.6328 995.1452 1020.2876 1026.6632 1059.9308 1162.7782 1219.3450 1245.7492 1265.8130 1337.1697 1409.9276 1413.1507 1416.6298 1450.3195 1476.2612 1504.2805 1565.0325 1675.9927 1806.7458 2941.1697 3030.3879 3075.8028 3147.2288 3180.9539 3194.6942 3196.5232 3273.7919 Zero-point correction (Hartree): 0.133649 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.htmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72095477 Electronic state : 2-A Cartesian coordinates (Angs): O 0.544528 -0.928754 1.766201 C -0.208247 -1.566101 1.011990 C -0.893187 -0.248235 -0.337698 H 0.220770 -2.208156 0.225220 H -1.219777 -1.848523 1.347546 C -1.789787 -1.133735 -1.156515 C -1.553062 0.796238 0.448617 O 0.213862 0.074920 -1.115725 H -2.657644 -1.429648 -0.570788 H -1.257554 -2.016112 -1.505658 H -2.140381 -0.573227 -2.025678 C -1.333913 2.101925 0.353245 H -2.321142 0.421125 1.115666 H -0.581968 2.506566 -0.307300 H -1.914698 2.797877 0.941641 N 1.458196 0.346063 -0.411491 O 1.490032 1.331362 0.239818 O 2.293355 -0.449140 -0.672549 Rotational constants (GHz): 1.6443700 1.2583000 1.0985600 Vibrational harmonic frequencies (cm-1): i393.1246 32.3088 102.1108 127.6901 131.4019 181.9232 210.7394 211.5718 240.5490 264.9408 288.2193 351.8501 416.9404 530.8336 600.4415 659.0020 679.4024 713.7013 779.1473 838.6652 872.9545 987.2166 993.3575 1019.6041 1022.4343 1055.8797 1155.7232 1185.9559 1249.7583 1270.4745 1334.4726 1408.5951 1417.6421 1450.6253 1456.6203 1477.2997 1493.1258 1590.3056 1695.1633 1819.3210 2933.4306 3008.5414 3062.6722 3133.9272 3167.1717 3180.2776 3191.0746 3279.7393 Zero-point correction (Hartree): 0.132760 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.lptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73029338 Electronic state : 2-A Cartesian coordinates (Angs): O 1.725215 -2.131857 0.086518 C 1.850183 -1.094424 -0.604933 C 0.491335 0.094503 0.091048 H 2.693277 -0.413419 -0.417069 H 1.469759 -1.086715 -1.637739 C 0.741401 0.103204 1.567626 C 0.692134 1.292427 -0.715391 O -0.620127 -0.677348 -0.318918 H 1.785817 0.334706 1.769972 H 0.529244 -0.882011 1.973919 H 0.113964 0.854056 2.047598 C 1.451771 2.320741 -0.343566 H 0.210766 1.285971 -1.687047 H 1.945742 2.347307 0.618637 H 1.590160 3.171939 -0.994108 N -1.879536 -0.108309 -0.051518 O -2.774844 -0.794907 -0.413793 O -1.898109 0.960065 0.485912 Rotational constants (GHz): 1.7286400 1.1158100 0.8301400 Vibrational harmonic frequencies (cm-1): i553.5700 68.0303 80.6022 100.5778 113.2730 167.9382 213.4026 234.1228 278.4002 293.4407 296.5591 409.8306 450.5488 459.5419 621.5794 670.0275 732.1189 757.7876 803.8136 817.7666 891.8188 976.7062 978.9663 1016.1873 1030.6345 1049.4516 1167.9892 1183.0679 1243.2890 1304.6211 1328.5176 1400.9595 1409.1826 1419.7449 1448.8469 1481.6043 1490.8548 1565.9156 1671.3026 1776.4518 2953.2946 3034.0108 3077.7946 3149.7112 3175.4546 3177.8988 3186.5910 3268.4834 Zero-point correction (Hartree): 0.133110 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.ltmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72585537 Electronic state : 2-A Cartesian coordinates (Angs): O -0.566315 1.198505 1.559050 C 0.365683 1.624366 0.846726 C 0.716677 0.139366 -0.397141 H 0.139828 2.325752 0.027684 H 1.387191 1.691962 1.251642 C 1.596527 0.764045 -1.441416 C 1.290450 -0.882281 0.490933 O -0.532865 -0.015749 -0.997231 H 2.456114 1.238406 -0.971815 H 1.036783 1.506448 -2.003567 H 1.953920 -0.000050 -2.134159 C 2.571890 -1.235909 0.432355 H 0.650142 -1.289797 1.255136 H 3.256316 -0.849125 -0.310080 H 2.970962 -1.948148 1.140524 N -1.644641 -0.507147 -0.252301 O -1.441967 -1.366823 0.542111 O -2.657120 -0.013801 -0.613681 Rotational constants (GHz): 1.9258700 1.0466900 0.9987500 Vibrational harmonic frequencies (cm-1): i429.2139 53.6935 63.9375 108.6341 131.8255 193.9974 236.7378 253.7915 264.7528 291.0410 331.8109 375.8366 402.3888 470.4546 606.0793 685.2529 718.6581 738.9011 797.7473 832.9833 883.4935 983.8002 999.2280 1010.6824 1045.1356 1046.5560 1161.7259 1191.9152 1242.7880 1311.1337 1344.7640 1403.0401 1412.2122 1440.1013 1451.2099 1489.4162 1497.2922 1577.3418 1683.1261 1803.3408 2942.8553 3020.0058 3066.6916 3139.5036 3172.7064 3180.5841 3258.0586 3274.6845 Zero-point correction (Hartree): 0.133482 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.ltpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72967760 Electronic state : 2-A Cartesian coordinates (Angs): O 0.251619 2.070861 -0.330117 C -0.397071 1.605711 0.635065 C -0.660471 -0.264669 0.106522 H 0.128724 1.373650 1.570998 H -1.463358 1.848349 0.748009 C -0.880766 -0.998171 1.397335 C -1.776507 -0.136261 -0.838254 O 0.448361 -0.635352 -0.664512 H -1.679623 -0.512134 1.955613 H 0.013772 -1.017285 2.008408 H -1.188018 -2.022889 1.176297 C -3.031510 -0.478282 -0.566111 H -1.508210 0.297339 -1.793563 H -3.321086 -0.914801 0.380312 H -3.811680 -0.330955 -1.298808 N 1.746233 -0.413607 -0.163859 O 2.573047 -0.611774 -0.987400 O 1.862448 -0.098234 0.981080 Rotational constants (GHz): 2.1042200 1.0019500 0.9213800 Vibrational harmonic frequencies (cm-1): i471.1817 57.2054 102.3706 129.4434 154.2897 178.3475 208.9032 276.8544 298.1932 303.5669 323.7578 377.0782 418.1386 467.5516 615.3668 672.0373 718.0050 759.4699 798.2771 853.5554 902.3006 964.7172 980.8375 1015.9390 1038.0541 1051.4815 1162.1525 1191.5634 1236.6493 1306.8473 1325.0433 1404.8056 1407.9800 1430.1836 1448.8766 1488.8024 1498.3687 1570.9783 1692.7559 1790.8243 2968.5034 3046.3905 3063.4719 3136.7212 3179.9475 3202.0224 3205.1639 3266.9315 Zero-point correction (Hartree): 0.133707 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.lttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72829642 Electronic state : 2-A Cartesian coordinates (Angs): O 1.806844 -1.846299 -0.749112 C 1.816168 -1.302570 0.375604 C 0.464583 0.100918 0.307072 H 1.337272 -1.815665 1.224759 H 2.634644 -0.616711 0.642466 C 0.506022 0.669759 1.692702 C 0.872180 0.898389 -0.844664 O -0.629816 -0.758024 0.069227 H 1.517839 0.977529 1.950228 H 0.169058 -0.074304 2.411170 H -0.146453 1.541872 1.753127 C 1.515867 2.057729 -0.751299 H 0.662539 0.451344 -1.808972 H 1.744726 2.513257 0.203030 H 1.827077 2.590106 -1.638204 N -1.870866 -0.117060 -0.124687 O -2.750923 -0.884165 -0.325641 O -1.888550 1.076818 -0.062133 Rotational constants (GHz): 1.7707400 1.0766300 0.8615200 Vibrational harmonic frequencies (cm-1): i534.3823 68.2140 78.6225 105.1949 107.4072 161.3014 201.1413 227.4687 259.0120 288.9255 334.6025 405.6115 430.4379 463.8135 618.4441 675.4956 703.2400 735.9114 802.4675 818.3100 886.7365 974.0185 979.2116 1003.1482 1033.9151 1047.3639 1165.1854 1183.2102 1246.0377 1310.0268 1327.0894 1401.8493 1409.7863 1428.9940 1450.1698 1486.7234 1496.5348 1561.8656 1688.5812 1779.0201 2942.5556 3021.6344 3071.0309 3141.8330 3163.3183 3178.8066 3199.0096 3266.7555 Zero-point correction (Hartree): 0.132886 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73022509 Electronic state : 2-A Cartesian coordinates (Angs): O 2.179148 -1.215784 -0.919062 C 0.939256 -1.081625 -1.050544 C 0.405597 -0.025803 0.502951 H 0.549726 -0.404529 -1.817087 H 0.276746 -1.923818 -0.786124 C 1.195809 -0.656585 1.614484 C 0.680710 1.376421 0.153853 O -0.938046 -0.342432 0.779295 H 2.253836 -0.495191 1.436731 H 1.004670 -1.726744 1.658284 H 0.907344 -0.197398 2.560771 C 1.905688 1.828866 -0.092061 H -0.169958 2.043082 0.093552 H 2.762250 1.167316 -0.105948 H 2.070022 2.871763 -0.321050 N -1.930864 0.025443 -0.142396 O -3.022861 -0.165818 0.278810 O -1.580858 0.454005 -1.200849 Rotational constants (GHz): 2.0755300 0.9410900 0.9044100 Vibrational harmonic frequencies (cm-1): i466.2492 56.0668 77.9617 92.9126 149.2838 169.3060 234.8751 257.7614 273.4068 309.8736 351.3075 373.9335 401.8222 444.7569 640.5855 655.3512 698.4084 757.7575 806.5461 828.1692 906.3954 989.1706 999.3752 1009.1943 1016.7606 1047.8630 1166.2364 1174.2309 1244.6383 1289.6818 1344.1735 1400.1310 1412.2223 1428.4397 1449.0227 1473.3571 1485.5546 1575.0164 1683.1799 1781.2460 2940.0120 3071.3273 3075.2038 3151.7140 3173.7882 3193.8928 3200.4401 3267.6748 Zero-point correction (Hartree): 0.133341 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72815753 Electronic state : 2-A Cartesian coordinates (Angs): O -1.915660 1.715929 -0.369390 C -0.880197 1.273500 -0.918086 C -0.411918 -0.283182 0.153682 H -0.958391 0.727721 -1.870347 H 0.076068 1.788509 -0.752792 C -0.444649 0.201612 1.574477 C -1.401328 -1.279568 -0.283659 O 0.816248 -0.751644 -0.361582 H -1.483468 0.268421 1.881683 H 0.012505 1.175960 1.697638 H 0.066095 -0.525109 2.210041 C -2.682238 -1.268486 0.068930 H -1.028544 -2.022824 -0.977831 H -3.098943 -0.502561 0.708062 H -3.358043 -2.020575 -0.311591 N 2.015976 -0.087941 -0.072614 O 2.960771 -0.728130 -0.397622 O 1.961498 0.996693 0.422515 Rotational constants (GHz): 2.2754700 0.9282800 0.8012700 Vibrational harmonic frequencies (cm-1): i461.5401 50.9594 84.8499 103.9718 121.9504 161.0342 202.0811 220.6702 262.0048 342.4458 342.9500 380.7479 401.9671 442.3785 639.0946 654.9827 687.7109 753.8623 803.1386 836.5206 920.6714 972.8831 978.5960 1014.0554 1015.3510 1054.7295 1157.9851 1176.3306 1241.3591 1296.4018 1333.0388 1397.1152 1412.6159 1431.4880 1453.3184 1471.6058 1497.8312 1572.5833 1687.6566 1780.2963 2961.8613 3041.9480 3072.3258 3171.4125 3182.7542 3196.1733 3207.1901 3271.9562 Zero-point correction (Hartree): 0.133193 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95227666 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85098247 T1 diagnostic: 0.032070 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80200424 E(MP3/Aug-CC-pVTZ) (Hartree): -549.81862018 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.83093387 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84118471 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85940513 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82681800 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73076915 Electronic state : 2-A Cartesian coordinates (Angs): O 2.730585 -1.041853 -0.051148 C 1.608118 -1.387159 -0.498424 C 0.389869 -0.049253 0.131523 H 1.385739 -1.250440 -1.566595 H 1.076071 -2.225549 -0.025282 C 0.623653 -0.009095 1.609129 C 0.659182 1.114343 -0.707546 O -0.774715 -0.761562 -0.254166 H 1.658980 0.254985 1.807224 H 0.432804 -0.989736 2.041363 H -0.036788 0.726084 2.068809 C 1.548421 2.056349 -0.409834 H 0.116754 1.145655 -1.645877 H 2.126422 2.030007 0.503474 H 1.730016 2.877888 -1.087334 N -2.000635 -0.090111 -0.060899 O -2.929741 -0.736001 -0.414211 O -1.958756 1.003263 0.417203 Rotational constants (GHz): 2.2022700 0.9434700 0.8015600 Vibrational harmonic frequencies (cm-1): i549.4204 62.7007 72.9771 94.6190 116.7156 148.4928 219.0514 245.5952 274.3196 298.2765 320.4206 408.8671 426.1262 456.3995 631.2229 662.2195 685.3643 728.2899 801.6766 809.6913 883.6469 977.7118 979.0630 1016.3435 1021.9618 1048.6866 1155.9992 1191.3760 1230.1479 1303.7734 1331.5567 1397.5149 1411.2601 1415.1179 1448.9628 1486.2058 1487.1930 1562.2026 1683.1129 1779.4859 2956.3260 3033.7140 3077.7771 3152.0946 3174.9890 3180.6600 3188.1134 3271.8090 Zero-point correction (Hartree): 0.132840 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73101940 Electronic state : 2-A Cartesian coordinates (Angs): O 0.380003 2.018038 -0.731084 C -0.538803 1.247207 -1.104435 C -0.665209 0.035536 0.395259 H -1.587893 1.575384 -1.032925 H -0.343266 0.522085 -1.901803 C -1.401627 0.851292 1.419784 C -1.296931 -1.158923 -0.174284 O 0.625890 -0.130495 0.920832 H -2.421533 1.041789 1.098680 H -0.884683 1.796711 1.565616 H -1.429603 0.303800 2.362766 C -2.607866 -1.270034 -0.380604 H -0.635357 -1.959592 -0.473185 H -3.307277 -0.484671 -0.128331 H -3.018524 -2.167202 -0.820687 N 1.671711 -0.507519 0.063619 O 2.726324 -0.447891 0.598817 O 1.391379 -0.852920 -1.044788 Rotational constants (GHz): 1.9010000 1.0862000 0.9614000 Vibrational harmonic frequencies (cm-1): i508.4370 54.2379 67.9356 119.0481 148.2167 188.8038 217.9849 274.4122 290.5321 305.6171 339.3392 370.9443 433.8303 455.8702 625.0612 676.6216 750.2122 766.4028 801.1916 831.7557 907.0714 975.2538 1001.4029 1017.6365 1023.0992 1046.7475 1162.7444 1191.7492 1234.5185 1300.6888 1339.5399 1402.9150 1407.5229 1419.8176 1454.2319 1481.7327 1493.7585 1570.0178 1672.9510 1787.3506 2961.4484 3063.1191 3075.8508 3153.2956 3178.0287 3186.6105 3222.5351 3267.3021 Zero-point correction (Hartree): 0.133767 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.mppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72914993 Electronic state : 2-A Cartesian coordinates (Angs): O 0.631351 1.935396 -0.087524 C -0.502449 1.610390 -0.517897 C -0.691876 -0.194038 0.103543 H -1.408066 1.998494 -0.025388 H -0.624750 1.386332 -1.587997 C -0.764300 -0.078360 1.599629 C -1.872988 -0.640808 -0.646481 O 0.391939 -0.847403 -0.491107 H -1.755893 0.270780 1.874170 H -0.027187 0.616667 1.984080 H -0.599053 -1.058782 2.047461 C -3.134384 -0.527011 -0.239963 H -1.654233 -1.044094 -1.627984 H -3.407852 -0.119013 0.722713 H -3.942130 -0.849553 -0.880875 N 1.716588 -0.522606 -0.074632 O 1.903984 -0.388004 1.090739 O 2.472604 -0.520441 -0.984200 Rotational constants (GHz): 2.2186200 0.9851900 0.9227800 Vibrational harmonic frequencies (cm-1): i461.2106 61.4297 78.6283 112.0050 134.5949 195.5092 218.5929 232.6129 273.7033 294.6278 345.8355 398.2709 407.4147 486.9995 615.7824 675.7515 734.4985 763.9358 783.9555 847.0413 889.3079 974.4095 976.4639 1015.1881 1034.8826 1056.1357 1161.9470 1193.0033 1239.7864 1304.7573 1333.0773 1404.9288 1408.8027 1421.8265 1455.7821 1474.8675 1504.0399 1564.9567 1687.4947 1804.6794 2945.2083 3024.9441 3084.2184 3164.3213 3184.8900 3195.0000 3200.7372 3270.9367 Zero-point correction (Hartree): 0.133587 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.pptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73087466 Electronic state : 2-A Cartesian coordinates (Angs): O 2.385788 -1.342546 -0.585286 C 2.135370 -0.121384 -0.723117 C 0.560844 0.165030 0.346159 H 2.761165 0.615678 -0.195133 H 1.687347 0.243697 -1.658219 C 0.861711 -0.528250 1.640442 C 0.450231 1.620975 0.327109 O -0.337368 -0.502551 -0.513288 H 1.811486 -0.164713 2.030995 H 0.947263 -1.598523 1.474177 H 0.079484 -0.321998 2.369503 C -0.199065 2.310355 -0.608610 H 0.976459 2.131790 1.125020 H -0.713982 1.814142 -1.421755 H -0.239713 3.389201 -0.577639 N -1.686609 -0.513399 -0.101260 O -2.399102 -1.008982 -0.909269 O -1.944042 -0.045401 0.966590 Rotational constants (GHz): 1.8261100 1.0681800 0.9244200 Vibrational harmonic frequencies (cm-1): i560.1327 58.9938 91.3369 112.9720 114.2641 185.5935 221.2919 240.8703 270.4269 289.8266 307.7080 389.0991 423.6371 546.1641 589.6503 672.5609 727.7201 759.8796 798.7977 828.6452 889.3213 985.7649 992.2119 1019.2589 1022.8466 1048.8672 1163.8684 1209.6183 1243.8407 1261.6148 1330.6627 1404.2822 1414.4739 1415.2468 1451.0007 1477.9056 1490.9162 1560.5391 1673.1598 1779.0654 2945.6287 3031.8773 3079.0023 3148.7663 3172.6246 3179.0351 3190.7807 3267.1136 Zero-point correction (Hartree): 0.133224 TS.isoprene2NO31O.CH2O+CH2CHCCH3ONO2.ptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72972516 Electronic state : 2-A Cartesian coordinates (Angs): O 0.092016 -0.039037 2.010889 C 0.530802 0.978819 1.423700 C 0.687051 0.372785 -0.411263 H -0.148745 1.817937 1.224990 H 1.588181 1.260109 1.543463 C 0.579191 1.630170 -1.231559 C 1.998145 -0.284690 -0.411467 O -0.287775 -0.608771 -0.616885 H 1.382493 2.306817 -0.942632 H -0.373894 2.130063 -1.105366 H 0.712413 1.371364 -2.284688 C 2.200560 -1.575719 -0.167639 H 2.833099 0.381496 -0.594353 H 1.378525 -2.245823 0.039870 H 3.201014 -1.983645 -0.166978 N -1.619128 -0.338737 -0.253701 O -2.286340 -1.316986 -0.274800 O -1.919611 0.790375 -0.012832 Rotational constants (GHz): 1.8161400 1.1100300 1.0702200 Vibrational harmonic frequencies (cm-1): i480.9806 60.8846 89.2745 139.6631 147.5447 189.6749 203.7446 263.6189 291.7012 298.4355 318.6962 386.4053 448.7784 515.6462 575.2582 671.4020 725.7541 768.0331 801.1997 856.0808 911.1653 977.0739 996.8785 1014.7375 1022.6108 1052.7158 1165.1519 1219.2417 1234.8745 1266.0037 1336.9751 1403.1159 1409.5319 1424.6942 1449.9414 1479.4420 1499.7529 1565.0563 1681.2598 1790.0919 2961.4552 3043.6372 3061.1442 3134.2271 3180.1731 3190.7028 3201.3937 3275.6979 Zero-point correction (Hartree): 0.133730 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene2NO31O.ringclose5.a.dpm 2.752e+41 0.00 0.00 5.504e+41 38.5 TS.isoprene2NO31O.ringclose5.a.dtm 2.274e+41 0.17 0.17 3.422e+41 24 TS.isoprene2NO31O.ringclose5.b.ump 3.000e+41 0.61 0.61 2.145e+41 15 TS.isoprene2NO31O.ringclose5.b.dpt 2.439e+41 0.74 0.74 1.387e+41 9.71 TS.isoprene2NO31O.ringclose5.b.dtm 2.550e+41 1.25 1.25 6.196e+40 4.34 TS.isoprene2NO31O.ringclose5.a.dmt 1.925e+41 1.37 1.37 3.835e+40 2.68 TS.isoprene2NO31O.ringclose5.a.umm 2.751e+41 1.59 1.59 3.754e+40 2.63 TS.isoprene2NO31O.ringclose5.a.utm 3.816e+41 1.92 1.92 2.964e+40 2.08 TS.isoprene2NO31O.ringclose5.b.utp 3.422e+41 2.38 2.38 1.226e+40 0.858 TS.isoprene2NO31O.ringclose5.a.upt 2.410e+41 3.27 3.27 1.932e+39 0.135 TS.isoprene2NO31O.ringclose5.b.dmm 3.286e+41 3.90 3.90 9.019e+38 0.0631 TS.isoprene2NO31O.ringclose5.a.upm 2.582e+41 5.04 5.04 1.043e+38 0.0073 Total 1.428e+42 100 TS.isoprene2NO31O.ringclose5.a.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71992800 Electronic state : 2-A Cartesian coordinates (Angs): C 1.469106 -1.495277 0.761206 C 0.927871 -0.315068 1.165391 C 0.424788 0.618789 0.092824 C 1.031782 0.060666 -1.211492 O 2.255693 -0.491783 -0.834516 H 1.037034 -2.075292 -0.039532 H 2.173420 -2.015780 1.397229 H 1.143183 0.102283 2.140834 H 0.366380 -0.667440 -1.683771 H 1.222029 0.877022 -1.914152 C 0.961754 2.016982 0.363598 O -1.009284 0.856399 0.049417 H 2.048913 1.981554 0.319989 H 0.649965 2.364212 1.347341 H 0.592716 2.707874 -0.392417 N -1.858855 -0.228334 -0.057245 O -3.006720 0.085673 -0.061033 O -1.378872 -1.324370 -0.129363 Rotational constants (GHz): 2.2783000 1.0847000 0.9202300 Vibrational harmonic frequencies (cm-1): i654.9438 61.6509 121.6972 148.9876 215.3468 236.2785 288.2326 339.2952 363.9433 388.2907 429.0297 449.5871 517.1168 684.9301 727.1103 773.1959 808.2676 819.7591 928.7672 936.1564 965.1657 977.7015 991.5439 1014.0712 1035.6020 1073.8784 1150.0188 1190.7303 1247.9783 1260.7826 1282.6355 1358.4152 1403.6892 1407.7685 1434.6887 1492.8345 1495.6515 1507.1976 1580.6018 1756.1297 3042.4477 3073.8908 3086.2261 3155.8024 3161.9843 3175.7581 3194.4647 3263.6705 Zero-point correction (Hartree): 0.136733 TS.isoprene2NO31O.ringclose5.a.dpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.94927617 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.84816863 T1 diagnostic: 0.030239 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80212069 E(MP3/Aug-CC-pVTZ) (Hartree): -549.81949878 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82449063 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83699273 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.84855364 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82350076 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72213847 Electronic state : 2-A Cartesian coordinates (Angs): C 1.695068 -1.625443 0.143414 C 0.835176 -0.803380 0.802112 C 0.387213 0.439307 0.070813 C 1.542062 0.660800 -0.933021 O 2.675452 0.078475 -0.361125 H 1.644689 -1.768563 -0.926506 H 2.279577 -2.353746 0.689609 H 0.710004 -0.850403 1.874262 H 1.280004 0.213004 -1.898620 H 1.733401 1.726595 -1.080021 C 0.218785 1.624040 1.001633 O -0.787794 0.252844 -0.769471 H 1.192096 1.854354 1.435060 H -0.481866 1.411972 1.805162 H -0.124260 2.489803 0.436339 N -1.932167 -0.191407 -0.143549 O -1.867847 -0.455078 1.026283 O -2.867101 -0.270629 -0.875707 Rotational constants (GHz): 2.5840300 0.9383700 0.9002700 Vibrational harmonic frequencies (cm-1): i615.1909 61.6933 96.2200 134.5442 174.3796 264.4453 273.8395 345.7006 355.9868 375.0188 427.3782 471.6690 540.6777 674.8694 732.2417 766.6022 814.4921 819.1535 934.4816 951.5852 967.2722 977.9423 989.9625 1009.5991 1040.0301 1076.9506 1154.9793 1191.6458 1256.7577 1268.5578 1284.7802 1357.1303 1401.0147 1411.1007 1438.5439 1489.2416 1504.1241 1508.4287 1588.7195 1750.2023 3021.9773 3073.8480 3084.7736 3146.7051 3170.6199 3173.6377 3221.0155 3259.2809 Zero-point correction (Hartree): 0.136767 TS.isoprene2NO31O.ringclose5.a.dtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.94927626 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.84808627 T1 diagnostic: 0.029765 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80294559 E(MP3/Aug-CC-pVTZ) (Hartree): -549.81990545 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82465364 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83686275 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.84765830 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82330769 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72180717 Electronic state : 2-A Cartesian coordinates (Angs): C 2.279077 -1.268676 -0.119878 C 1.533003 -0.693570 0.858786 C 0.381155 0.176901 0.414039 C 0.846217 0.644675 -0.983884 O 2.242805 0.564673 -0.973709 H 1.844442 -1.586276 -1.056751 H 3.264763 -1.656463 0.100165 H 1.891461 -0.605556 1.875132 H 0.397546 0.010737 -1.758587 H 0.559014 1.680271 -1.170885 C 0.161546 1.310809 1.396246 O -0.767120 -0.721578 0.377678 H 1.076092 1.901989 1.442365 H -0.047858 0.912990 2.388960 H -0.653608 1.956156 1.080940 N -1.926589 -0.221829 -0.180588 O -1.882515 0.863852 -0.692115 O -2.849634 -0.967182 -0.090488 Rotational constants (GHz): 2.5440200 0.9399900 0.9035600 Vibrational harmonic frequencies (cm-1): i630.2130 63.7734 115.6678 136.9440 183.2080 264.5261 269.7552 341.4947 360.3997 385.6443 417.4977 462.7120 532.7767 665.7774 723.8028 762.5717 804.5559 820.6925 936.8444 945.5947 957.5912 968.3722 997.8414 1012.4225 1036.1306 1077.5019 1158.1590 1192.4932 1255.5088 1269.7255 1286.3920 1355.6754 1400.4909 1412.2962 1436.9859 1492.8717 1494.0125 1506.5573 1590.3120 1752.0416 3014.9185 3073.5165 3104.0789 3144.7796 3173.7372 3176.1860 3211.6953 3259.6398 Zero-point correction (Hartree): 0.136704 TS.isoprene2NO31O.ringclose5.a.umm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71933863 Electronic state : 2-A Cartesian coordinates (Angs): C -2.223845 -0.894545 -0.905166 C -0.875615 -0.802360 -0.763688 C -0.385563 -0.061726 0.457737 C -1.502578 0.993914 0.640718 O -2.203001 1.106526 -0.561838 H -2.889632 -0.936891 -0.054395 H -2.653134 -1.177101 -1.856424 H -0.208906 -0.974194 -1.594428 H -2.150623 0.675381 1.466973 H -1.066093 1.963383 0.891912 C -0.139932 -0.876836 1.712738 O 0.776380 0.753000 0.126563 H 0.669258 -1.588921 1.584065 H -1.048278 -1.425576 1.957394 H 0.091284 -0.206694 2.541619 N 1.930352 0.099412 -0.258038 O 1.893054 -1.094472 -0.385860 O 2.847173 0.837952 -0.426926 Rotational constants (GHz): 2.4958400 0.9372800 0.9085900 Vibrational harmonic frequencies (cm-1): i605.0532 62.3566 102.0596 145.2361 180.5178 224.3410 264.4733 349.0897 359.9290 377.6058 417.2196 448.1756 567.7989 657.8195 707.0410 769.8756 803.4027 821.8494 920.8566 928.9984 951.3491 974.5225 995.3695 996.3803 1047.7212 1078.2636 1165.3149 1207.3634 1235.5465 1253.9753 1289.1467 1366.5745 1399.5341 1413.1831 1436.6716 1487.9079 1491.4961 1507.1128 1586.9672 1753.4353 3007.1459 3074.0795 3088.8768 3143.9260 3173.1618 3185.2860 3236.1942 3261.8790 Zero-point correction (Hartree): 0.136501 TS.isoprene2NO31O.ringclose5.a.upm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71343221 Electronic state : 2-A Cartesian coordinates (Angs): C 1.770227 -1.452793 -0.550039 C 1.072936 -0.391199 -1.045293 C 0.659191 0.667207 -0.055542 C 0.752432 -0.068686 1.290453 O 0.516340 -1.420680 1.039679 H 2.499272 -1.350540 0.240828 H 1.832063 -2.370234 -1.121103 H 0.586405 -0.420734 -2.009222 H 1.742589 0.111000 1.730533 H -0.007507 0.301831 1.983793 C 1.424802 1.970730 -0.126070 O -0.714883 1.077862 -0.328150 H 1.267368 2.451628 -1.089824 H 2.487376 1.770386 -0.000138 H 1.090410 2.642724 0.663755 N -1.659694 0.038805 -0.170487 O -1.778047 -0.699150 -1.099149 O -2.268115 0.072063 0.851836 Rotational constants (GHz): 1.9202400 1.2822700 1.1107800 Vibrational harmonic frequencies (cm-1): i681.6166 73.6790 91.3156 115.2112 207.9832 227.6304 244.7499 311.9691 349.2351 400.4844 444.9602 501.5482 568.5695 646.9862 699.4092 724.9320 781.9174 845.8688 907.6283 910.1420 937.4619 945.2284 1000.8480 1004.6146 1036.5673 1073.5054 1157.0962 1208.8484 1235.2339 1255.0568 1272.1281 1364.1563 1408.6454 1415.3406 1435.2197 1486.1465 1489.3107 1497.8560 1575.0956 1768.5063 3000.4596 3072.5613 3082.4924 3151.7141 3158.7461 3169.2576 3227.5207 3252.2188 Zero-point correction (Hartree): 0.136089 TS.isoprene2NO31O.ringclose5.a.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71654147 Electronic state : 2-A Cartesian coordinates (Angs): C 2.217625 -0.622744 -0.961794 C 0.963059 -0.136479 -1.129162 C 0.422695 0.650101 0.035449 C 0.877459 -0.187567 1.264767 O 1.524184 -1.344978 0.813962 H 2.946236 -0.121019 -0.340724 H 2.600628 -1.393451 -1.615575 H 0.298283 -0.504722 -1.896373 H 1.542895 0.427202 1.882005 H 0.012150 -0.475721 1.866503 C 0.938571 2.079961 0.078945 O -1.009200 0.866015 -0.040603 H 0.602199 2.632793 -0.796048 H 2.026332 2.067658 0.096277 H 0.577232 2.577463 0.978333 N -1.831818 -0.248244 -0.079655 O -2.988023 0.034967 -0.104861 O -1.314422 -1.327519 -0.086753 Rotational constants (GHz): 2.2521400 1.1064000 0.9393000 Vibrational harmonic frequencies (cm-1): i623.4432 67.2513 95.6805 140.0730 201.8075 239.4112 273.0200 342.7773 352.1398 378.8236 424.4695 433.9925 545.6902 680.8486 702.2435 766.0861 804.1535 820.4118 925.4662 932.0725 938.3477 965.5046 982.0329 1000.9913 1046.8433 1079.2389 1153.5255 1200.0903 1225.5604 1249.4063 1285.2663 1363.6808 1403.1662 1408.4504 1439.1785 1487.2085 1496.4677 1507.7087 1586.0641 1759.5387 3016.5149 3075.0606 3080.2657 3153.8427 3165.1317 3176.3258 3228.1534 3263.4131 Zero-point correction (Hartree): 0.136379 TS.isoprene2NO31O.ringclose5.a.utm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71862411 Electronic state : 2-A Cartesian coordinates (Angs): C 2.743631 0.095085 -0.553521 C 1.497421 0.324267 -1.038665 C 0.389931 0.410267 -0.014966 C 0.858880 -0.627566 1.033116 O 1.850651 -1.423459 0.444677 H 3.048288 0.436326 0.426236 H 3.538225 -0.219550 -1.215495 H 1.239379 0.164002 -2.075704 H 1.231430 -0.090027 1.914321 H 0.040333 -1.274165 1.347787 C 0.169556 1.819717 0.507103 O -0.753103 -0.061637 -0.787328 H -0.220983 2.453159 -0.288849 H 1.130191 2.222804 0.824980 H -0.511709 1.836825 1.353013 N -1.952770 -0.207640 -0.124179 O -1.975279 -0.017561 1.061029 O -2.845055 -0.523157 -0.845307 Rotational constants (GHz): 2.6487700 0.9146600 0.8941500 Vibrational harmonic frequencies (cm-1): i618.2220 54.0019 89.6464 133.9535 178.0591 216.5467 271.8653 344.4698 345.6223 364.1723 411.1023 453.2593 566.6553 663.2465 704.4091 760.4838 814.1839 822.4047 909.3863 943.7366 950.9126 983.1484 989.8145 996.5711 1040.0211 1075.8789 1155.9062 1194.3920 1240.5378 1260.2663 1279.2593 1359.1628 1400.8653 1412.2299 1435.5887 1488.0898 1493.0439 1505.3448 1589.5921 1753.5463 3009.9848 3076.4970 3117.4103 3147.5010 3173.6211 3174.7516 3223.6261 3261.7197 Zero-point correction (Hartree): 0.136318 TS.isoprene2NO31O.ringclose5.b.dmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71574432 Electronic state : 2-A Cartesian coordinates (Angs): C -2.237347 -0.651115 -1.032179 C -0.895551 -0.431564 -1.068482 C -0.386070 0.522315 -0.021594 C -0.830530 -0.180296 1.281379 O -2.061181 -0.796481 0.995516 H -2.949213 0.121035 -0.791783 H -2.643182 -1.545265 -1.485640 H -0.223616 -1.138084 -1.529242 H -0.079375 -0.905004 1.595071 H -0.982804 0.557673 2.075328 C -0.990764 1.914082 -0.135499 O 1.032382 0.814657 -0.081329 H -2.056818 1.860882 0.072070 H -0.833200 2.325280 -1.130562 H -0.528341 2.567634 0.601622 N 1.949183 -0.222035 -0.044367 O 3.073445 0.165405 -0.035749 O 1.542083 -1.349887 -0.033194 Rotational constants (GHz): 2.4965200 0.9787400 0.8916800 Vibrational harmonic frequencies (cm-1): i653.4726 62.4274 74.4380 154.5309 188.5559 219.1614 298.9866 317.2108 353.3300 405.6622 414.0733 426.4689 519.4853 689.5646 716.4662 768.7456 801.8596 818.7323 922.0164 933.0113 949.7908 976.3420 990.7900 1003.0685 1048.5707 1073.3458 1156.8987 1181.4206 1196.2176 1281.6237 1296.8028 1354.2897 1400.4737 1405.1245 1441.8961 1493.8293 1497.8352 1519.8571 1576.9935 1758.5373 3039.3897 3082.5514 3108.9357 3161.5301 3171.6122 3188.2549 3238.3360 3278.3205 Zero-point correction (Hartree): 0.136593 TS.isoprene2NO31O.ringclose5.b.dpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72075169 Electronic state : 2-A Cartesian coordinates (Angs): C -2.073406 1.370189 -0.303056 C -0.815820 0.939806 -0.591384 C -0.346763 -0.249762 0.193127 C -1.395159 -1.272231 -0.301225 O -2.623464 -0.596327 -0.322580 H -2.460466 1.370191 0.703063 H -2.621024 1.957376 -1.027139 H -0.360042 1.120742 -1.556316 H -1.090755 -1.629943 -1.289284 H -1.477067 -2.122620 0.382320 C -0.368300 -0.103757 1.703552 O 0.914780 -0.769184 -0.278554 H -1.403415 -0.062912 2.038340 H 0.151639 0.791590 2.033041 H 0.095244 -0.982432 2.150605 N 2.008738 0.067977 -0.148169 O 3.033428 -0.452218 -0.453899 O 1.812932 1.189816 0.229591 Rotational constants (GHz): 2.8370600 0.9164700 0.8504600 Vibrational harmonic frequencies (cm-1): i615.9297 69.8363 109.2826 143.6120 186.1574 204.3361 276.4308 310.6341 365.3678 384.6971 432.9905 446.7498 535.3498 694.6654 724.2798 756.5277 809.7785 821.4064 933.5503 937.6413 951.8565 967.8583 992.4918 1000.0299 1051.9622 1075.3430 1166.2802 1179.4872 1211.4471 1278.8654 1294.0657 1343.9814 1396.0088 1408.7342 1442.3442 1495.0352 1507.1116 1515.2387 1580.1859 1757.1039 3030.9966 3078.7039 3080.8274 3152.6734 3175.1545 3187.6240 3203.5672 3277.8988 Zero-point correction (Hartree): 0.136567 TS.isoprene2NO31O.ringclose5.b.dtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71994312 Electronic state : 2-A Cartesian coordinates (Angs): C 2.706026 -0.749661 -0.126948 C 1.419721 -1.082799 -0.409633 C 0.362343 -0.209598 0.208189 C 0.747790 1.136014 -0.450894 O 2.152413 1.156324 -0.529986 H 3.006749 -0.374500 0.837717 H 3.501444 -1.083598 -0.778762 H 1.154283 -1.624890 -1.307497 H 0.275528 1.183675 -1.437908 H 0.428015 1.991549 0.145258 C 0.375842 -0.185074 1.724143 O -0.875216 -0.775224 -0.295910 H 1.314858 0.247811 2.064428 H 0.284727 -1.194587 2.121461 H -0.433283 0.434111 2.102939 N -2.019347 -0.017715 -0.151840 O -1.909575 1.091743 0.291202 O -3.001024 -0.586450 -0.509543 Rotational constants (GHz): 2.8927100 0.8971200 0.8476100 Vibrational harmonic frequencies (cm-1): i642.5267 67.7060 126.4538 131.3319 179.2426 204.4269 275.2659 303.8154 351.8842 388.0535 415.4212 450.9520 529.7859 685.3212 722.5875 756.0274 807.0153 820.7015 936.5211 942.8319 955.2901 968.8472 996.8516 1006.2779 1045.5842 1076.2508 1160.0034 1186.2687 1203.4887 1278.5749 1299.7378 1346.1229 1398.6902 1411.1959 1441.4011 1490.5428 1504.1742 1512.9089 1585.4942 1757.1601 3030.2388 3082.9992 3104.1721 3159.5437 3170.5999 3188.7483 3208.6992 3278.3223 Zero-point correction (Hartree): 0.136561 TS.isoprene2NO31O.ringclose5.b.ump ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72063746 Electronic state : 2-A Cartesian coordinates (Angs): C -1.123081 -1.558872 0.848867 C -0.866012 -0.264451 1.165449 C -0.484972 0.634761 0.019418 C -1.740389 0.474344 -0.860239 O -2.251802 -0.819737 -0.689435 H -0.587247 -2.064460 0.060004 H -1.691328 -2.181726 1.525641 H -1.248895 0.195286 2.066315 H -2.456806 1.239335 -0.542384 H -1.489907 0.631382 -1.913700 C -0.182178 2.079399 0.348578 O 0.568046 0.046934 -0.790930 H 0.728158 2.174644 0.933530 H -1.008515 2.496697 0.922647 H -0.080064 2.651769 -0.572994 N 1.760216 -0.232539 -0.145646 O 1.854110 0.047582 1.016889 O 2.566257 -0.738060 -0.860521 Rotational constants (GHz): 2.1691500 1.0936300 0.9971900 Vibrational harmonic frequencies (cm-1): i619.7881 65.4258 106.1290 130.1458 189.5226 208.7135 242.0205 295.4556 344.3356 373.2078 402.9453 511.2387 579.1858 611.4658 711.2544 773.4044 811.3637 821.5055 919.6003 928.1602 944.8027 968.7533 1001.6983 1005.2017 1034.8530 1075.1327 1163.0893 1201.3923 1222.7104 1261.7261 1283.5396 1353.2210 1402.7147 1418.9183 1438.0391 1489.5499 1502.3513 1509.0692 1580.9308 1753.4600 3023.3449 3073.5122 3078.1757 3147.2599 3176.4617 3181.7385 3213.5343 3270.7418 Zero-point correction (Hartree): 0.136237 TS.isoprene2NO31O.ringclose5.b.utp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71795858 Electronic state : 2-A Cartesian coordinates (Angs): C 2.073884 -1.170171 -0.684257 C 1.689765 0.108838 -0.929163 C 0.442234 0.582832 -0.221624 C 0.906157 0.385356 1.235078 O 1.764498 -0.727199 1.277105 H 1.350632 -1.955529 -0.534156 H 3.094520 -1.473613 -0.873367 H 2.391215 0.864181 -1.256701 H 1.420578 1.306983 1.529321 H 0.072800 0.214581 1.917336 C 0.032178 1.992077 -0.592484 O -0.552405 -0.405180 -0.617714 H -0.337620 2.010187 -1.617445 H 0.907454 2.637881 -0.532723 H -0.731812 2.381800 0.072534 N -1.791610 -0.361967 -0.010593 O -2.001829 0.495920 0.801177 O -2.521740 -1.219327 -0.395063 Rotational constants (GHz): 2.1841500 1.0538800 0.9723600 Vibrational harmonic frequencies (cm-1): i641.8663 61.4682 96.8918 140.3472 172.8647 204.3257 245.6353 304.2221 358.0072 375.7057 409.2856 503.0784 570.1023 610.7216 716.0206 762.7606 819.7323 825.9257 899.0297 941.3024 946.9183 978.5038 1006.7855 1007.4835 1035.8775 1070.8797 1163.3788 1209.1526 1212.3621 1262.9963 1285.9123 1351.9647 1400.8346 1417.0521 1435.9209 1489.6251 1504.5897 1513.2406 1580.8882 1754.9843 3026.7561 3078.2504 3108.5709 3146.2916 3181.5630 3185.7388 3210.7561 3280.3972 Zero-point correction (Hartree): 0.136383 ################################################################################# 3-NO3-isoprene-4-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------- isoprene3NO34O.pptt 2.774e+42 0.00 0.00 5.548e+42 23.9 isoprene3NO34O.hmtt 3.634e+42 0.28 0.28 4.545e+42 19.6 isoprene3NO34O.lptt 5.829e+42 0.71 0.71 3.493e+42 15 isoprene3NO34O.tptm 3.774e+42 0.96 0.96 1.489e+42 6.41 isoprene3NO34O.mmtt 2.804e+42 0.91 0.91 1.210e+42 5.21 isoprene3NO34O.pttm 2.374e+42 0.88 0.88 1.067e+42 4.6 isoprene3NO34O.pttt 2.347e+42 0.89 0.89 1.052e+42 4.53 isoprene3NO34O.lmtt 3.376e+42 1.15 1.15 9.632e+41 4.15 isoprene3NO34O.lmpt 3.926e+42 1.39 1.39 7.480e+41 3.22 isoprene3NO34O.ltpt 2.371e+42 1.35 1.35 4.846e+41 2.09 isoprene3NO34O.cmpt 2.029e+42 1.26 1.26 4.827e+41 2.08 isoprene3NO34O.lttt 1.926e+42 1.23 1.23 4.823e+41 2.08 isoprene3NO34O.hcpt 1.939e+42 1.51 1.51 3.035e+41 1.31 isoprene3NO34O.tttm 2.590e+42 1.73 1.73 2.792e+41 1.2 isoprene3NO34O.lppt 2.992e+42 1.99 1.99 2.069e+41 0.891 isoprene3NO34O.tmpm 2.808e+42 1.97 1.97 2.000e+41 0.862 isoprene3NO34O.ctpt 1.886e+42 1.83 1.83 1.725e+41 0.743 isoprene3NO34O.hppt 3.046e+42 2.47 2.47 9.443e+40 0.407 isoprene3NO34O.cmtt 2.410e+42 2.33 2.33 9.433e+40 0.406 isoprene3NO34O.cptt 3.292e+42 2.52 2.52 9.283e+40 0.4 isoprene3NO34O.cppt 2.355e+42 2.33 2.33 9.271e+40 0.399 isoprene3NO34O.cmmt 1.408e+42 2.41 2.41 4.823e+40 0.208 isoprene3NO34O.lcpt 3.319e+42 3.43 3.43 2.039e+40 0.0878 isoprene3NO34O.hmmt 1.273e+42 2.89 2.89 1.942e+40 0.0837 isoprene3NO34O.cttt 2.086e+42 3.36 3.36 1.429e+40 0.0616 isoprene3NO34O.hpmt 5.088e+42 4.16 4.16 9.024e+39 0.0389 isoprene3NO34O.lpmt 2.216e+42 5.17 5.17 7.180e+38 0.00309 isoprene3NO34O.htmt 9.260e+41 5.11 5.11 3.299e+38 0.00142 isoprene3NO34O.ctmm 2.422e+42 5.99 5.99 1.967e+38 0.000847 isoprene3NO34O.ltmt 8.317e+41 6.22 6.22 4.567e+37 0.000197 isoprene3NO34O.ttmt 1.625e+42 7.02 7.02 2.308e+37 9.94e-05 Total 2.322e+43 100 isoprene3NO34O.cmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74858168 Electronic state : 2-A Cartesian coordinates (Angs): O -2.477788 -1.565506 -0.265715 C -1.164669 -1.405607 0.071123 C -0.524255 -0.211159 -0.634908 H -1.058225 -1.356799 1.160731 H -0.648728 -2.331027 -0.235616 H -0.901013 -0.212792 -1.660841 C -0.811429 1.140203 -0.026959 O 0.887326 -0.413663 -0.895416 C -1.845645 1.322579 0.781289 C 0.083281 2.257502 -0.476679 H -2.495283 0.515639 1.092611 H -2.086847 2.311003 1.148294 H 0.154932 2.284044 -1.565513 H 1.098729 2.132751 -0.095564 H -0.293871 3.214090 -0.124171 N 1.714193 -0.406126 0.211334 O 2.870788 -0.421535 -0.067143 O 1.195582 -0.391187 1.292965 Rotational constants (GHz): 1.8717700 1.1113900 0.8511200 Vibrational harmonic frequencies (cm-1): 62.3140 71.3515 94.0684 125.2435 173.3969 205.5263 266.0078 304.5904 360.8898 404.4905 436.3418 460.1249 530.6399 653.7067 677.0650 718.9317 783.8995 823.4020 885.8376 936.1043 962.1536 967.9521 1024.7876 1043.0729 1066.8598 1089.0250 1112.9691 1183.7058 1270.4273 1330.7065 1355.6567 1388.8409 1397.2662 1409.8195 1421.3616 1458.0307 1487.6458 1497.5353 1747.5802 1757.1730 2968.5790 3040.8722 3059.2153 3083.8045 3112.2593 3158.5041 3173.6401 3254.4417 Zero-point correction (Hartree): 0.136229 isoprene3NO34O.cmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75076468 Electronic state : 2-A Cartesian coordinates (Angs): O -1.516882 2.253214 0.310137 C -0.553230 1.556848 -0.357382 C -0.340996 0.159399 0.215260 H -0.732672 1.517827 -1.439423 H 0.369730 2.142112 -0.207516 H -0.101890 0.235523 1.276855 C -1.502699 -0.783487 0.025927 O 0.769470 -0.471686 -0.467220 C -2.658148 -0.375525 -0.480451 C -1.267739 -2.185465 0.506166 H -2.828933 0.637110 -0.819892 H -3.493934 -1.058644 -0.552371 H -0.932774 -2.182903 1.545699 H -0.489569 -2.671722 -0.081849 H -2.178229 -2.775451 0.436457 N 2.031290 -0.102315 -0.032420 O 2.904635 -0.664310 -0.611073 O 2.106042 0.712997 0.844638 Rotational constants (GHz): 1.9343400 0.9901100 0.7253800 Vibrational harmonic frequencies (cm-1): 53.8799 75.3896 91.2773 128.2035 169.6314 174.4884 251.6765 279.3889 342.9493 416.9308 448.2324 460.1017 543.8861 669.3841 723.9241 756.5168 792.1682 820.6586 936.6838 951.9594 975.3130 986.8245 1023.8517 1043.4859 1074.3809 1092.6959 1122.4199 1184.8097 1261.6161 1309.4106 1345.8403 1386.8179 1402.9742 1410.5371 1418.8534 1463.7327 1483.5915 1502.2920 1747.6666 1759.9040 2965.8531 3030.4709 3061.0587 3102.7669 3121.4958 3159.4447 3173.5732 3254.2105 Zero-point correction (Hartree): 0.136583 isoprene3NO34O.cmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74890946 Electronic state : 2-A Cartesian coordinates (Angs): O 2.480207 -1.563787 0.536810 C 1.374175 -1.455085 -0.255086 C 0.452054 -0.318153 0.173494 H 1.633850 -1.386938 -1.318854 H 0.836314 -2.409910 -0.131845 H 0.194518 -0.447401 1.223521 C 1.006648 1.065602 -0.059735 O -0.742346 -0.498907 -0.626508 C 2.270133 1.260049 -0.412653 C 0.044612 2.193332 0.175242 H 2.968538 0.449750 -0.574668 H 2.656775 2.263357 -0.532654 H -0.355534 2.155897 1.189561 H -0.803623 2.132415 -0.509535 H 0.532620 3.152866 0.023512 N -1.960088 -0.302733 0.007796 O -2.883143 -0.410341 -0.734624 O -1.958290 -0.060138 1.180423 Rotational constants (GHz): 2.0421500 0.9616600 0.7529600 Vibrational harmonic frequencies (cm-1): 56.7466 63.0726 66.6659 127.8120 168.1317 232.4267 254.9213 299.2480 328.3970 383.8880 441.7775 483.5668 555.3063 666.6283 719.4631 744.2897 785.4826 813.3045 899.0356 947.9203 971.9185 978.3728 1019.1502 1047.9459 1070.5542 1077.8785 1117.4959 1182.3152 1259.2078 1320.5799 1348.5914 1384.1511 1400.0703 1408.4758 1416.9599 1463.2185 1487.5628 1503.8904 1744.4043 1760.9214 2968.5977 3033.7665 3059.9633 3116.4369 3125.9883 3158.8409 3170.5685 3250.5270 Zero-point correction (Hartree): 0.136431 isoprene3NO34O.cppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74905397 Electronic state : 2-A Cartesian coordinates (Angs): O 0.964448 2.195734 0.068940 C -0.329384 1.767313 0.014826 C -0.471282 0.273532 0.295155 H -0.984565 2.364779 0.659448 H -0.638408 1.966762 -1.026728 H -0.188878 0.069307 1.327969 C -1.829890 -0.323198 0.030749 O 0.450284 -0.419524 -0.565285 C -2.864906 0.411626 -0.353747 C -1.923712 -1.799925 0.276038 H -2.798401 1.475430 -0.532713 H -3.836081 -0.042798 -0.497066 H -1.595265 -2.042496 1.288830 H -1.275319 -2.343671 -0.411158 H -2.944128 -2.152101 0.146239 N 1.735529 -0.608912 -0.054634 O 2.502577 -0.971360 -0.886442 O 1.911116 -0.430964 1.113973 Rotational constants (GHz): 1.9699200 1.0345300 0.7756100 Vibrational harmonic frequencies (cm-1): 46.2721 64.7223 78.4896 157.0680 176.5725 195.9504 204.6220 317.6567 345.2867 373.2167 461.4613 521.6586 545.3469 604.9011 713.9621 753.4026 809.7339 839.7133 917.6563 943.8661 968.2566 984.9921 1018.7474 1030.1393 1074.9246 1090.3722 1121.0838 1186.0441 1269.8150 1320.6440 1355.3260 1372.2145 1400.4967 1415.2925 1420.1008 1461.0521 1482.2408 1501.3651 1748.2907 1771.9658 2950.2387 3042.5867 3061.2078 3109.3728 3120.8631 3159.5145 3178.9372 3259.6284 Zero-point correction (Hartree): 0.136570 isoprene3NO34O.cptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74845304 Electronic state : 2-A Cartesian coordinates (Angs): O -0.158910 2.705660 0.297772 C -1.055728 1.723087 -0.009705 C -0.522563 0.323836 0.259075 H -1.976125 1.904693 0.562253 H -1.335990 1.843177 -1.067333 H -0.156763 0.283222 1.283944 C -1.471737 -0.819670 0.005494 O 0.614354 0.185899 -0.625402 C -2.730919 -0.629976 -0.366841 C -0.885461 -2.183548 0.221676 H -3.154806 0.349900 -0.534915 H -3.391230 -1.473712 -0.517289 H -0.484388 -2.276411 1.232222 H -0.058921 -2.361574 -0.468813 H -1.632999 -2.957255 0.064352 N 1.799654 -0.268708 -0.067175 O 2.683808 -0.323597 -0.860401 O 1.809759 -0.557145 1.095233 Rotational constants (GHz): 1.6394000 1.1549600 0.7757300 Vibrational harmonic frequencies (cm-1): 45.7610 51.4902 64.5283 145.5808 182.3691 227.2027 244.5934 292.5092 332.3862 374.6303 469.7082 501.0390 545.3839 607.6684 642.4858 726.7296 781.8793 813.2367 912.2972 943.6403 970.1819 983.3991 1014.1952 1018.3549 1076.1477 1093.4858 1114.4593 1197.2931 1268.7159 1332.2154 1357.8043 1385.2796 1410.2079 1416.4461 1420.0336 1461.3014 1485.9264 1502.1441 1747.2675 1762.0191 2985.7144 3021.1843 3060.8943 3117.4151 3124.8516 3156.9609 3176.0664 3256.7209 Zero-point correction (Hartree): 0.136284 isoprene3NO34O.ctmm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74303130 Electronic state : 2-A Cartesian coordinates (Angs): O 0.351119 2.072873 -0.623089 C -0.258881 1.826544 0.573107 C -0.467821 0.346873 0.876792 H 0.452496 2.221853 1.318508 H -1.193548 2.384846 0.699139 H -0.793396 0.270502 1.918754 C -1.496006 -0.370624 0.036942 O 0.816846 -0.308264 0.976455 C -2.255040 0.269827 -0.840066 C -1.644001 -1.831451 0.337993 H -2.126748 1.318374 -1.071088 H -3.029519 -0.256785 -1.381120 H -1.803552 -1.995850 1.405756 H -0.738622 -2.371878 0.059453 H -2.480911 -2.256430 -0.210577 N 1.511851 -0.563875 -0.212665 O 0.877311 -0.741521 -1.205814 O 2.687391 -0.624903 -0.042400 Rotational constants (GHz): 1.8022500 1.2596500 0.9665600 Vibrational harmonic frequencies (cm-1): 26.8708 85.5485 95.4669 138.5314 174.5798 186.9410 226.3869 280.4539 364.7486 381.6791 438.6905 505.2982 602.6225 672.8539 706.2090 745.4899 809.0169 879.5928 890.0201 925.4809 946.9498 963.9389 1006.2357 1030.0553 1059.4625 1075.8225 1110.8384 1194.5340 1255.4093 1308.4222 1357.3073 1381.7110 1404.5722 1415.8330 1422.2586 1457.8827 1483.2846 1497.2242 1748.6367 1772.5827 2958.5072 3046.7042 3059.2817 3063.7407 3118.2367 3158.7009 3174.8471 3255.9630 Zero-point correction (Hartree): 0.136383 isoprene3NO34O.ctpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75004157 Electronic state : 2-A Cartesian coordinates (Angs): O -0.705255 2.170850 -0.736070 C -0.426491 1.620998 0.480549 C -0.356313 0.099457 0.483529 H 0.563544 2.023396 0.751744 H -1.116475 1.964846 1.261633 H -0.050366 -0.237270 1.476110 C -1.634385 -0.601451 0.091723 O 0.625753 -0.369250 -0.470118 C -2.727171 0.065495 -0.252075 C -1.575131 -2.099579 0.152451 H -2.764314 1.144770 -0.311526 H -3.636641 -0.466345 -0.498276 H -1.266259 -2.434138 1.145157 H -0.844248 -2.483395 -0.559552 H -2.544630 -2.535920 -0.074721 N 1.942699 -0.275840 -0.064788 O 2.710962 -0.685531 -0.873804 O 2.165721 0.189608 1.020729 Rotational constants (GHz): 1.9613500 1.0118700 0.7788300 Vibrational harmonic frequencies (cm-1): 50.1454 77.6287 87.3485 137.0709 173.7788 182.9597 238.6053 280.0178 356.7495 366.4593 456.0826 510.2528 594.6246 696.1842 734.5700 756.4616 818.0450 838.7667 912.4774 939.7924 962.4815 978.3414 1006.5637 1030.0016 1059.5459 1085.3817 1128.0684 1188.5306 1259.9067 1331.5520 1357.7832 1388.5494 1397.7049 1415.0788 1422.1803 1463.4301 1483.8616 1502.0300 1751.6126 1756.2244 2971.0545 3030.7987 3060.0869 3089.3478 3119.3505 3158.9889 3171.9666 3253.1051 Zero-point correction (Hartree): 0.136762 isoprene3NO34O.cttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74749207 Electronic state : 2-A Cartesian coordinates (Angs): O 1.950568 -1.798813 -0.563816 C 1.360288 -1.423163 0.609853 C 0.438530 -0.217720 0.510650 H 0.767654 -2.299427 0.919212 H 2.102664 -1.264255 1.402075 H -0.006052 -0.040327 1.489743 C 1.088412 1.049562 0.009759 O -0.621880 -0.600069 -0.399901 C 2.388249 1.123581 -0.241846 C 0.160827 2.217166 -0.160625 H 3.057892 0.280725 -0.138392 H 2.828625 2.053707 -0.575987 H -0.362045 2.440650 0.770528 H -0.599792 1.999679 -0.913297 H 0.708064 3.100584 -0.480109 N -1.910790 -0.241342 -0.042058 O -2.712341 -0.529139 -0.872070 O -2.083763 0.293209 1.017522 Rotational constants (GHz): 1.9501000 1.0363700 0.7856700 Vibrational harmonic frequencies (cm-1): 55.2629 64.0683 69.8205 127.8457 170.8855 243.6765 263.9000 297.3491 342.4649 360.5520 439.0443 523.8735 604.9483 656.8708 722.0343 742.7088 809.1893 817.1864 911.2061 953.6611 961.7579 971.0196 1003.4441 1029.7110 1039.4092 1078.1276 1113.7521 1194.0490 1263.2206 1343.5622 1362.7010 1386.6682 1391.0232 1413.7062 1418.9870 1461.7564 1488.9871 1503.9834 1746.1954 1757.3536 2974.7619 3032.6081 3059.5755 3114.3458 3115.7772 3158.1032 3172.3609 3252.5439 Zero-point correction (Hartree): 0.136658 isoprene3NO34O.hcpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75029219 Electronic state : 2-A Cartesian coordinates (Angs): O 1.406884 2.203443 0.241545 C 0.510102 1.307436 0.735998 C 0.298832 0.089027 -0.177903 H 0.753909 0.992078 1.759438 H -0.437410 1.871365 0.792673 H 0.150557 0.443885 -1.198089 C 1.468052 -0.858879 -0.120474 O -0.865217 -0.631196 0.258177 C 1.358097 -2.115176 0.288738 C 2.770096 -0.251052 -0.554594 H 0.416795 -2.539671 0.603739 H 2.229952 -2.755188 0.309297 H 3.086648 0.542924 0.126091 H 2.682964 0.202817 -1.542818 H 3.549268 -1.009040 -0.580502 N -2.080779 -0.099833 -0.135242 O -3.008879 -0.737418 0.245949 O -2.070076 0.905362 -0.789887 Rotational constants (GHz): 2.0784400 0.9535600 0.7153400 Vibrational harmonic frequencies (cm-1): 52.9695 75.5582 91.9489 117.4198 170.5636 217.9660 235.2783 317.5838 332.5048 362.2899 422.0448 488.6525 555.7139 696.9804 738.6667 744.3516 781.1255 819.9326 926.0740 960.5150 974.1323 988.2815 1021.9105 1062.8431 1068.8085 1101.1209 1110.3704 1173.9951 1262.4580 1300.0852 1364.0539 1367.1219 1387.1377 1414.7971 1423.8061 1452.2554 1483.4667 1491.7347 1745.6923 1762.7264 2955.2797 3021.3089 3052.9529 3107.5175 3110.2746 3156.0082 3179.5581 3271.2408 Zero-point correction (Hartree): 0.136506 isoprene3NO34O.hmmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74778852 Electronic state : 2-A Cartesian coordinates (Angs): O -2.196705 -1.811569 -0.129808 C -0.928661 -1.432145 0.202570 C -0.441317 -0.229895 -0.624663 H -0.885283 -1.255667 1.283579 H -0.266980 -2.295868 0.029786 H -0.871502 -0.373543 -1.619065 C -0.885146 1.115936 -0.105897 O 0.963211 -0.281399 -0.935807 C -0.077730 2.165408 -0.074779 C -2.327851 1.180511 0.305521 H 0.952582 2.118204 -0.400959 H -0.437001 3.122650 0.277262 H -2.528566 0.539250 1.165772 H -2.978269 0.835330 -0.500171 H -2.601646 2.199454 0.567428 N 1.829634 -0.224950 0.143775 O 2.959375 -0.036190 -0.176711 O 1.370801 -0.385099 1.239005 Rotational constants (GHz): 2.0256400 1.0676300 0.8181400 Vibrational harmonic frequencies (cm-1): 52.1055 70.9336 120.2680 132.7691 186.5514 204.2538 262.0739 329.1972 352.0017 384.4244 406.4778 487.7413 529.0776 628.0667 688.5219 727.6177 772.6776 821.3127 891.0846 929.7426 957.3180 975.3010 1026.8557 1054.3413 1067.3873 1087.6562 1114.3167 1171.7095 1273.7089 1312.4002 1359.4563 1367.6205 1397.2842 1417.9025 1420.6750 1456.8954 1483.7550 1496.1504 1751.9047 1762.4827 2980.4739 3033.0253 3059.4355 3081.1658 3112.0656 3156.9829 3173.6339 3255.6533 Zero-point correction (Hartree): 0.136199 isoprene3NO34O.hmtt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97348555 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87677900 T1 diagnostic: 0.022450 E(MP2/Aug-CC-pVTZ) (Hartree): -549.83857432 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85858657 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84621250 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86414519 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87629018 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86749674 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75137183 Electronic state : 2-A Cartesian coordinates (Angs): O -2.652037 -1.344190 -0.245209 C -1.381184 -1.507541 0.210857 C -0.414463 -0.411659 -0.251641 H -1.400058 -1.560167 1.310409 H -1.029348 -2.497385 -0.121588 H -0.375303 -0.404997 -1.340885 C -0.802118 0.951002 0.271599 O 0.846332 -0.860428 0.266643 C -0.386681 1.366112 1.459857 C -1.679897 1.749497 -0.640650 H 0.260245 0.760376 2.081760 H -0.674111 2.337390 1.838534 H -2.577707 1.187429 -0.902355 H -1.147934 1.964426 -1.570279 H -1.972300 2.689399 -0.178629 N 1.945089 -0.157427 -0.212976 O 2.951874 -0.424016 0.361581 O 1.764700 0.596266 -1.123800 Rotational constants (GHz): 2.0333400 0.9679200 0.8073400 Vibrational harmonic frequencies (cm-1): 37.4601 68.6521 91.7956 103.2249 169.7331 199.8950 210.8831 297.8392 353.6026 372.2911 407.4039 473.9945 505.9733 588.0881 707.0374 741.7447 759.9761 819.7453 846.8351 939.6692 964.2186 970.4798 1022.6522 1068.7357 1074.8033 1094.0279 1121.5784 1176.9442 1270.1563 1316.6112 1358.5971 1385.3940 1397.8170 1408.1396 1433.3927 1451.6331 1481.3209 1498.8710 1750.9547 1768.7047 2967.8332 2996.6602 3055.9014 3109.5544 3114.7968 3157.6402 3166.7912 3252.2084 Zero-point correction (Hartree): 0.135624 isoprene3NO34O.hpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74529450 Electronic state : 2-A Cartesian coordinates (Angs): O -0.568912 2.483301 -0.085255 C 0.473641 1.660584 0.199142 C 0.502332 0.365220 -0.635783 H 1.422394 2.199950 0.070146 H 0.407138 1.442411 1.275280 H 0.813233 0.651967 -1.644476 C 1.468118 -0.677413 -0.128332 O -0.804161 -0.148863 -0.922764 C 1.157289 -1.962601 -0.067311 C 2.825422 -0.149322 0.240646 H 0.183821 -2.337220 -0.352595 H 1.884112 -2.687676 0.272514 H 2.779306 0.484673 1.128035 H 3.244941 0.455424 -0.567156 H 3.509919 -0.968579 0.445488 N -1.602773 -0.487019 0.156474 O -2.640083 -0.966077 -0.172812 O -1.185126 -0.274689 1.259241 Rotational constants (GHz): 1.8099100 1.2107300 0.8543100 Vibrational harmonic frequencies (cm-1): 20.4825 54.7239 72.0707 135.7111 193.1681 234.8746 271.3792 306.6974 341.6839 375.6350 443.0578 472.5673 551.0455 555.9753 644.6515 721.9925 805.3297 815.3554 864.5637 922.2803 957.5181 966.9235 1010.3298 1031.4947 1069.5676 1095.6622 1141.9866 1171.2271 1279.9070 1316.5483 1365.7913 1374.6924 1377.2996 1415.2550 1429.2335 1454.5532 1489.2079 1498.7970 1753.6037 1763.6584 2985.0846 3013.9612 3051.4755 3068.5061 3105.2104 3156.6170 3175.4107 3258.4037 Zero-point correction (Hartree): 0.135736 isoprene3NO34O.hppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74863142 Electronic state : 2-A Cartesian coordinates (Angs): O 0.836915 2.085465 -0.582330 C -0.411952 1.547615 -0.503286 C -0.453606 0.187018 0.209645 H -1.124963 2.257488 -0.067453 H -0.723163 1.400150 -1.553468 H -0.245511 0.326462 1.269997 C -1.782443 -0.500906 0.041104 O 0.570125 -0.627354 -0.362675 C -1.915403 -1.658782 -0.589161 C -2.941734 0.240100 0.645807 H -1.071291 -2.176094 -1.020267 H -2.889681 -2.120207 -0.679636 H -3.156400 1.161872 0.101803 H -2.732391 0.517640 1.680927 H -3.837958 -0.375111 0.627237 N 1.830426 -0.512720 0.222633 O 2.677150 -1.037196 -0.425063 O 1.915710 0.042405 1.277290 Rotational constants (GHz): 2.1082900 0.9570100 0.7770800 Vibrational harmonic frequencies (cm-1): 44.1243 63.6599 76.6740 131.6458 172.1821 177.9666 214.4314 321.8022 334.2957 373.1121 456.6722 527.5449 550.5196 617.6255 731.2678 739.3830 803.5406 816.5117 917.4478 948.8573 973.4019 985.6107 1014.0893 1026.9496 1071.1370 1097.3388 1124.1411 1182.8106 1272.2461 1324.2916 1339.9013 1368.8349 1382.2985 1415.2090 1431.9902 1452.4226 1488.6685 1497.8138 1751.0012 1773.1461 2944.6843 3039.0007 3056.5113 3108.6373 3113.1358 3156.4072 3179.4201 3270.3438 Zero-point correction (Hartree): 0.136373 isoprene3NO34O.htmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74497962 Electronic state : 2-A Cartesian coordinates (Angs): O 0.916063 -1.845260 -0.827827 C 0.684833 -1.579135 0.490397 C 0.436181 -0.107335 0.867924 H -0.111836 -2.204932 0.910187 H 1.617791 -1.897737 0.984722 H 0.752263 0.001315 1.909370 C 1.201322 0.894835 0.042676 O -0.960103 0.208728 1.015947 C 0.633435 1.971255 -0.476813 C 2.669783 0.604359 -0.071298 H -0.420622 2.186385 -0.367134 H 1.223086 2.685693 -1.034640 H 2.843945 -0.280187 -0.684112 H 3.107724 0.418964 0.913106 H 3.190540 1.445863 -0.521209 N -1.764760 0.041723 -0.102974 O -2.853409 0.500660 0.042421 O -1.302913 -0.533041 -1.043889 Rotational constants (GHz): 2.0601400 1.1370600 0.9111400 Vibrational harmonic frequencies (cm-1): 59.9657 74.4060 121.2363 148.7681 186.5998 200.6093 232.1561 298.7048 365.9601 381.7236 433.9291 495.6777 624.4707 648.6003 724.8011 751.5223 815.4167 823.6770 924.1225 929.8850 954.0697 969.3108 1023.4104 1038.9310 1068.3032 1082.1556 1132.6987 1223.6201 1267.0334 1297.8421 1366.0758 1394.0124 1399.5229 1409.6353 1423.5825 1457.5429 1486.9078 1503.5694 1757.8735 1764.8108 2971.2477 3041.0631 3052.0760 3067.7936 3117.4927 3158.9788 3177.3311 3259.0498 Zero-point correction (Hartree): 0.136936 isoprene3NO34O.lcpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74714398 Electronic state : 2-A Cartesian coordinates (Angs): O 0.363468 2.510700 -0.190039 C -0.208931 1.394418 -0.720806 C -0.404752 0.235767 0.278207 H -1.198580 1.744013 -1.062828 H 0.317564 1.051029 -1.621988 H -0.178754 0.604514 1.276785 C -1.784936 -0.361181 0.218431 O 0.480166 -0.867984 -0.032546 C -2.604003 -0.222730 1.251238 C -2.166021 -1.043767 -1.061905 H -2.288364 0.265705 2.163621 H -3.619802 -0.593229 1.210737 H -1.538694 -1.919354 -1.229544 H -2.024611 -0.381921 -1.919667 H -3.206884 -1.357034 -1.038016 N 1.825991 -0.604573 0.141017 O 2.524092 -1.527716 -0.135583 O 2.128281 0.485405 0.538518 Rotational constants (GHz): 1.8543700 1.0008800 0.7775700 Vibrational harmonic frequencies (cm-1): 46.5270 70.8660 81.2163 116.7797 149.6493 183.8976 204.6106 280.9948 346.6901 371.2735 453.6537 508.4632 550.4852 661.9617 733.0216 762.8838 816.3133 832.6166 893.5150 955.8348 974.4339 986.3080 1030.7793 1049.8431 1072.4759 1091.3023 1107.3675 1196.2854 1275.2628 1318.0396 1344.6197 1376.7098 1385.0091 1411.6724 1419.6177 1461.2324 1483.9714 1499.6894 1751.3331 1758.8303 2957.6992 3017.1981 3058.7407 3118.0149 3130.4419 3159.2730 3167.6639 3253.2781 Zero-point correction (Hartree): 0.136413 isoprene3NO34O.lmpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74977488 Electronic state : 2-A Cartesian coordinates (Angs): O -1.396888 2.251777 -0.381299 C -0.436651 1.356688 -0.739308 C -0.307983 0.195996 0.254543 H -0.604019 0.991325 -1.762429 H 0.506095 1.927011 -0.779434 H -0.100932 0.593040 1.245093 C -1.541001 -0.666399 0.274199 O 0.778334 -0.668710 -0.155394 C -2.402077 -0.533422 1.273071 C -1.758696 -1.584831 -0.891620 H -2.210935 0.137487 2.099973 H -3.333370 -1.084082 1.283340 H -0.978592 -2.344751 -0.935238 H -1.726644 -1.041040 -1.837828 H -2.724579 -2.077739 -0.812906 N 2.049662 -0.211342 0.135889 O 2.905564 -0.952729 -0.227090 O 2.150964 0.840906 0.704146 Rotational constants (GHz): 1.9588100 0.9353200 0.7567600 Vibrational harmonic frequencies (cm-1): 39.9626 73.9153 89.3238 100.2777 150.9040 181.6336 235.5731 287.4950 305.4609 414.6667 418.4634 482.3009 525.9687 625.8439 679.6273 735.6329 776.5388 820.1275 845.6765 958.5636 972.4954 975.6548 1017.5559 1063.2299 1073.6511 1095.7402 1099.5376 1156.3589 1304.2919 1319.8838 1350.0764 1371.6174 1392.9363 1408.5039 1418.4173 1460.4876 1483.3410 1498.9809 1749.6424 1759.2674 2969.3000 3012.5099 3064.0062 3121.1332 3142.0803 3159.2850 3168.3907 3254.1408 Zero-point correction (Hartree): 0.135803 isoprene3NO34O.lmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75017586 Electronic state : 2-A Cartesian coordinates (Angs): O -2.625955 -1.276462 -0.556752 C -1.383682 -1.483087 -0.042663 C -0.391155 -0.362993 -0.366394 H -1.501256 -1.586268 1.049127 H -0.995088 -2.456692 -0.372311 H -0.144022 -0.384079 -1.425039 C -0.868047 1.003585 0.044247 O 0.773650 -0.754307 0.400550 C -0.820842 2.002608 -0.824641 C -1.383266 1.146272 1.446604 H -0.436941 1.858678 -1.826007 H -1.160522 2.995208 -0.558709 H -0.684375 0.716352 2.166425 H -2.337809 0.628631 1.563842 H -1.535796 2.193559 1.695806 N 1.976417 -0.200152 -0.015233 O 2.867801 -0.411767 0.744263 O 1.989860 0.392207 -1.054239 Rotational constants (GHz): 1.9612400 0.9477900 0.8164600 Vibrational harmonic frequencies (cm-1): 52.2121 65.7826 72.4705 99.0882 164.2682 201.4595 239.3912 282.6459 334.9966 388.3362 426.5488 498.8121 529.7408 602.8614 668.2526 742.1530 782.5012 815.0057 822.7726 943.8373 974.1122 985.0429 1023.0175 1036.0152 1076.6089 1089.7554 1110.7907 1178.9687 1308.9986 1328.0152 1349.9976 1360.7806 1400.1272 1413.5121 1416.8698 1463.8646 1487.8257 1502.1895 1755.1693 1765.1107 2966.4381 3010.8090 3055.7179 3111.1938 3139.3407 3156.1215 3167.1470 3252.9314 Zero-point correction (Hartree): 0.135823 isoprene3NO34O.lpmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74423003 Electronic state : 2-A Cartesian coordinates (Angs): O -0.944927 2.271942 0.275396 C 0.229375 1.623932 0.489063 C 0.551271 0.521939 -0.535014 H 1.068632 2.334324 0.495225 H 0.180564 1.228424 1.513395 H 0.832745 1.023574 -1.460144 C 1.698194 -0.358237 -0.104555 O -0.600865 -0.213078 -1.009609 C 2.902484 -0.101991 -0.600553 C 1.452043 -1.447659 0.896121 H 3.058971 0.673807 -1.339661 H 3.771595 -0.661123 -0.280649 H 0.717831 -2.161184 0.519309 H 1.055494 -1.053901 1.831709 H 2.376555 -1.982470 1.100855 N -1.558074 -0.633064 -0.109381 O -2.512875 -1.101418 -0.639705 O -1.335841 -0.507185 1.063326 Rotational constants (GHz): 1.8932000 1.1112400 0.8808000 Vibrational harmonic frequencies (cm-1): 43.4134 51.7076 100.3281 133.9380 168.2573 253.0503 261.0191 284.9256 303.5399 380.0160 481.1058 531.6851 545.5259 604.6132 680.9269 739.7106 794.8026 815.6595 849.0950 922.1958 962.3575 970.7634 1014.3944 1049.0134 1067.0265 1088.4623 1125.5656 1179.6874 1310.9937 1329.4397 1359.6826 1376.1018 1379.5381 1417.0588 1422.7786 1460.4231 1481.2711 1498.6043 1740.1898 1758.3676 2990.0318 3015.4761 3067.7855 3112.6929 3126.4022 3157.0351 3163.3091 3248.1779 Zero-point correction (Hartree): 0.136276 isoprene3NO34O.lppt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74937252 Electronic state : 2-A Cartesian coordinates (Angs): O 0.953902 2.030642 -0.603190 C -0.327954 1.609727 -0.430711 C -0.448338 0.270989 0.315785 H -0.964891 2.369003 0.039672 H -0.706357 1.475603 -1.460014 H -0.181652 0.407235 1.359800 C -1.835278 -0.301888 0.194492 O 0.462909 -0.659663 -0.287016 C -2.691840 -0.137561 1.193591 C -2.188042 -0.982495 -1.094588 H -2.397194 0.337968 2.120388 H -3.716453 -0.475520 1.113470 H -1.586257 -1.881673 -1.226405 H -1.987036 -0.342292 -1.955683 H -3.239986 -1.257120 -1.107055 N 1.770354 -0.615916 0.194520 O 2.523359 -1.237308 -0.482776 O 1.976837 -0.017974 1.208329 Rotational constants (GHz): 2.0408500 0.9393400 0.8245400 Vibrational harmonic frequencies (cm-1): 46.7626 70.2276 74.8226 134.4084 172.0071 180.7433 182.7451 306.6477 312.5072 381.0175 471.9417 537.6638 542.8230 619.6683 726.5804 757.1156 809.2471 839.9888 891.8308 944.1722 971.2616 979.4902 1016.1674 1047.1316 1072.5048 1085.3449 1114.7529 1185.0508 1298.9451 1308.8334 1329.4045 1361.3337 1384.1105 1419.5485 1421.7311 1459.5950 1483.2482 1497.2824 1747.2059 1772.1333 2949.6366 3034.3192 3064.3393 3121.5904 3151.3598 3160.1160 3164.7503 3249.7768 Zero-point correction (Hartree): 0.136357 isoprene3NO34O.lptt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75057155 Electronic state : 2-A Cartesian coordinates (Angs): O 1.296817 2.615052 -0.162935 C 1.558861 1.333334 0.214901 C 0.561572 0.300636 -0.311612 H 2.570935 1.062184 -0.119299 H 1.600276 1.309262 1.315006 H 0.431817 0.447926 -1.382359 C 1.000666 -1.108320 -0.003012 O -0.660282 0.650578 0.364493 C 1.653439 -1.804216 -0.922275 C 0.709718 -1.618994 1.376586 H 1.812898 -1.412250 -1.919067 H 2.041032 -2.791438 -0.709862 H -0.365219 -1.734434 1.528056 H 1.059378 -0.925398 2.143592 H 1.183566 -2.584450 1.535368 N -1.802402 0.055844 -0.144854 O -2.777483 0.298257 0.493126 O -1.686977 -0.611007 -1.132807 Rotational constants (GHz): 1.5169100 1.1736800 0.8345600 Vibrational harmonic frequencies (cm-1): 28.9263 67.6397 78.4298 106.9458 159.3594 189.4092 214.4728 282.4644 314.8600 382.9823 449.9296 504.3364 538.0997 548.7904 677.0731 732.6368 760.4962 822.5094 861.0304 943.5103 965.4469 982.0348 1018.4697 1042.5875 1058.9584 1092.3021 1099.2055 1207.0736 1282.3491 1322.6188 1350.4650 1363.5602 1394.6952 1416.4973 1418.9995 1456.4597 1483.6363 1492.5733 1752.7476 1760.9841 2980.5679 3012.9248 3059.1272 3110.7262 3125.4903 3158.7851 3163.4565 3248.9730 Zero-point correction (Hartree): 0.135518 isoprene3NO34O.ltmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74346683 Electronic state : 2-A Cartesian coordinates (Angs): O 0.674618 1.941257 0.860106 C 0.513796 1.661854 -0.465159 C 0.519456 0.176632 -0.862995 H -0.351718 2.177362 -0.898711 H 1.409571 2.108248 -0.928439 H 0.863001 0.131036 -1.895727 C 1.427235 -0.684564 -0.018529 O -0.799972 -0.403320 -1.041693 C 2.651857 -0.922486 -0.469923 C 0.928215 -1.206357 1.294349 H 2.986541 -0.554602 -1.432191 H 3.363796 -1.488426 0.115536 H 0.036224 -1.820998 1.155710 H 0.664728 -0.387366 1.961379 H 1.690721 -1.824269 1.762980 N -1.741049 -0.244554 -0.042345 O -2.731504 -0.873661 -0.239742 O -1.483001 0.488276 0.870006 Rotational constants (GHz): 1.9653400 1.1052300 0.9493900 Vibrational harmonic frequencies (cm-1): 58.5813 75.6804 125.7170 135.1773 198.9822 231.1442 273.8582 289.5586 336.2039 380.0788 432.8379 512.3965 621.4752 674.5112 736.4745 756.9350 814.7212 818.9706 888.2882 933.7922 962.5679 966.3169 1026.8693 1045.7481 1064.3967 1074.2096 1129.3322 1223.4556 1286.0734 1321.1197 1370.5084 1388.6047 1396.0151 1411.3517 1414.1266 1461.9976 1489.5119 1505.5720 1741.6812 1757.7351 2970.5966 3038.6673 3064.5622 3113.4104 3130.2127 3160.5998 3161.5800 3246.4107 Zero-point correction (Hartree): 0.137188 isoprene3NO34O.ltpt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75057132 Electronic state : 2-A Cartesian coordinates (Angs): O 0.404843 2.181136 0.343975 C 0.326909 1.427257 -0.785396 C 0.340359 -0.088823 -0.545984 H -0.638285 1.709297 -1.240173 H 1.102408 1.686815 -1.518447 H 0.074252 -0.598074 -1.470270 C 1.677679 -0.572962 -0.049930 O -0.604946 -0.452679 0.483337 C 2.376343 -1.417289 -0.797181 C 2.163748 -0.024043 1.257038 H 1.993900 -1.797118 -1.735616 H 3.357174 -1.754370 -0.488820 H 1.433250 -0.201034 2.046132 H 2.305509 1.057810 1.198041 H 3.109322 -0.483110 1.535982 N -1.932735 -0.412687 0.113267 O -2.674952 -0.692874 0.998002 O -2.189771 -0.120115 -1.024187 Rotational constants (GHz): 2.0265200 0.9374400 0.8399900 Vibrational harmonic frequencies (cm-1): 49.1603 64.9424 84.5134 132.6290 164.4439 208.3899 229.4790 281.8869 303.6087 374.0204 462.7303 508.1846 600.2597 720.7918 753.7492 769.0805 803.4620 821.4276 897.2438 925.1727 968.0886 974.2281 1008.7210 1032.3974 1073.5199 1081.2602 1122.7595 1169.0167 1297.9691 1316.9897 1347.3499 1357.8147 1390.6659 1418.4814 1421.6398 1458.1078 1480.7675 1494.4827 1746.0943 1756.8250 2958.8261 3023.1729 3056.1147 3118.4027 3126.9911 3158.4629 3165.9217 3250.7501 Zero-point correction (Hartree): 0.136533 isoprene3NO34O.lttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75009775 Electronic state : 2-A Cartesian coordinates (Angs): O -1.983026 -1.694311 0.602416 C -1.476760 -1.380396 -0.624306 C -0.443695 -0.253744 -0.642693 H -1.066589 -2.289845 -1.086609 H -2.329251 -1.080498 -1.253284 H -0.188226 -0.031377 -1.678890 C -0.930827 0.990918 0.061411 O 0.701856 -0.842826 0.002549 C -1.597631 1.899629 -0.635156 C -0.665851 1.095018 1.532158 H -1.740399 1.802762 -1.704794 H -2.018767 2.774053 -0.158310 H 0.404530 1.189954 1.727806 H -1.011471 0.201938 2.051768 H -1.162341 1.969944 1.944859 N 1.870895 -0.108047 -0.101603 O 2.769569 -0.569162 0.527631 O 1.849705 0.870155 -0.792572 Rotational constants (GHz): 1.8504400 1.0742300 0.8729600 Vibrational harmonic frequencies (cm-1): 65.3620 72.7097 87.2948 100.2350 171.2561 202.3826 254.5841 277.0344 307.8626 394.9540 430.7591 502.3506 567.3277 624.3703 699.2252 740.7936 770.9380 822.3893 854.8172 947.0902 950.0544 955.8099 997.9290 1028.3881 1058.9381 1078.6048 1109.6244 1194.7903 1300.9906 1327.1361 1347.9267 1365.3094 1396.2164 1414.1912 1416.1670 1455.1840 1485.6308 1495.2453 1750.3651 1761.3621 2978.3413 3013.8743 3062.8982 3106.7403 3124.4488 3160.7582 3161.6896 3246.7760 Zero-point correction (Hartree): 0.135868 isoprene3NO34O.mmtt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75047366 Electronic state : 2-A Cartesian coordinates (Angs): O -2.695090 -1.333441 -0.240440 C -1.468815 -1.396060 0.344561 C -0.461053 -0.415891 -0.270322 H -1.577945 -1.226364 1.426379 H -1.102570 -2.430688 0.254668 H -0.413593 -0.586034 -1.344575 C -0.818146 1.013498 0.036855 O 0.781336 -0.819808 0.337422 C -1.564756 1.694799 -0.818986 C -0.358907 1.551508 1.358710 H -1.862446 1.270428 -1.768818 H -1.906329 2.695528 -0.590866 H 0.727614 1.657672 1.383064 H -0.626116 0.881118 2.178261 H -0.799874 2.527035 1.547589 N 1.916477 -0.239494 -0.206342 O 2.909203 -0.508319 0.393219 O 1.776548 0.436648 -1.183479 Rotational constants (GHz): 2.0047400 0.9716700 0.8179200 Vibrational harmonic frequencies (cm-1): 53.6755 70.0561 79.7029 110.2294 162.3016 195.4375 213.7608 279.7611 349.5045 394.0716 416.4690 488.9373 530.7859 612.7740 709.3989 745.9476 756.6311 812.4584 823.0814 945.9011 966.1268 968.9588 1016.6100 1058.9265 1068.8903 1099.9617 1114.1774 1167.1381 1294.4940 1328.0155 1353.1003 1356.4859 1403.0331 1416.7126 1418.3299 1456.6806 1483.3593 1492.3850 1752.3992 1762.5926 2976.4670 3003.5719 3056.1571 3106.6757 3124.4312 3157.4562 3169.4616 3254.9939 Zero-point correction (Hartree): 0.135730 isoprene3NO34O.pptt ~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97430836 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87774624 T1 diagnostic: 0.021696 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84043103 E(MP3/Aug-CC-pVTZ) (Hartree): -549.86018725 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.84761753 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86539843 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.87757564 E(UHF/Aug-CC-pVTZ) (Hartree): -547.86927550 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75204175 Electronic state : 2-A Cartesian coordinates (Angs): O 1.296098 2.622869 -0.256327 C 1.479343 1.388766 0.291533 C 0.524036 0.312359 -0.218399 H 2.517331 1.088235 0.078788 H 1.421387 1.455653 1.387984 H 0.459137 0.379055 -1.304130 C 0.968039 -1.062251 0.214983 O -0.739904 0.686583 0.348454 C 0.604053 -1.564564 1.385955 C 1.854527 -1.767374 -0.764676 H -0.056102 -1.026370 2.053936 H 0.942575 -2.542536 1.700155 H 2.710839 -1.148581 -1.043963 H 1.298946 -1.976357 -1.681363 H 2.226607 -2.704183 -0.357259 N -1.825762 0.001025 -0.177638 O -2.839869 0.221646 0.403413 O -1.631371 -0.702812 -1.126422 Rotational constants (GHz): 1.5455800 1.1556100 0.8184600 Vibrational harmonic frequencies (cm-1): 49.8780 68.4085 93.8924 109.2854 155.0231 196.2996 229.8586 285.1198 333.0028 367.8703 454.2440 511.2403 547.3789 576.0548 677.9380 740.9630 762.7164 820.3140 906.9868 939.9073 973.9130 984.9490 1022.3005 1027.0010 1062.2060 1092.1023 1104.5451 1208.8509 1257.6364 1312.3518 1360.4551 1380.6070 1396.4035 1410.4924 1430.6689 1450.5731 1484.4623 1493.7489 1751.8589 1765.5120 2979.6739 3010.9946 3050.3298 3102.9023 3111.2634 3157.1558 3168.5757 3253.8903 Zero-point correction (Hartree): 0.135851 isoprene3NO34O.pttm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75044521 Electronic state : 2-A Cartesian coordinates (Angs): O -1.766057 -1.952075 0.496187 C -1.421911 -1.381017 -0.692453 C -0.427612 -0.223219 -0.587557 H -1.021837 -2.174767 -1.340725 H -2.337891 -1.029646 -1.190184 H -0.215243 0.147028 -1.591909 C -0.943710 0.894694 0.282044 O 0.758153 -0.834729 -0.058607 C -0.763168 0.884183 1.593832 C -1.683644 1.964697 -0.459843 H -0.223162 0.085296 2.083857 H -1.152003 1.682081 2.212104 H -2.497063 1.542931 -1.056310 H -1.010096 2.476480 -1.150766 H -2.107576 2.695776 0.224131 N 1.881799 -0.022052 -0.100181 O 1.806749 0.998004 -0.723130 O 2.805223 -0.474555 0.497416 Rotational constants (GHz): 1.7911200 1.0932500 0.8580800 Vibrational harmonic frequencies (cm-1): 51.5362 72.1793 99.7099 107.7636 148.7521 204.3682 244.7536 281.7421 319.5629 368.3770 442.3642 472.5941 507.4287 620.0528 689.9397 740.8997 771.1764 819.8967 883.6739 947.9340 959.1048 975.1997 997.6398 1018.7581 1059.2072 1076.8963 1111.6688 1194.8565 1267.0634 1331.1950 1360.9058 1378.7285 1409.2377 1411.9264 1429.2658 1452.0456 1485.1793 1494.6496 1756.7637 1764.7578 2983.6509 3013.4655 3046.2737 3092.6623 3098.5695 3155.9740 3170.7761 3257.8511 Zero-point correction (Hartree): 0.135663 isoprene3NO34O.pttt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75044513 Electronic state : 2-A Cartesian coordinates (Angs): O -1.766081 -1.951905 0.496098 C -1.422059 -1.380986 -0.692674 C -0.427774 -0.223155 -0.587879 H -1.021885 -2.175058 -1.340608 H -2.338018 -1.029832 -1.190634 H -0.215447 0.147240 -1.592208 C -0.943653 0.894708 0.281988 O 0.758091 -0.834813 -0.059104 C -0.763552 0.883494 1.593821 C -1.682752 1.965461 -0.459609 H -0.224166 0.084035 2.083654 H -1.152141 1.681332 2.212377 H -2.496963 1.544477 -1.055633 H -1.008928 2.476508 -1.150865 H -2.105599 2.697033 0.224576 N 1.881570 -0.022189 -0.100015 O 2.805014 -0.475035 0.497416 O 1.806839 0.998310 -0.722463 Rotational constants (GHz): 1.7909300 1.0934200 0.8581100 Vibrational harmonic frequencies (cm-1): 51.6470 72.3717 99.8879 107.9368 148.8888 205.2496 244.8657 281.6942 319.6256 368.4263 442.9379 473.4204 507.5156 620.1367 690.0237 741.0212 771.2119 819.9856 883.7073 948.1986 959.1617 975.3417 997.6702 1018.8377 1059.1919 1076.9671 1111.5489 1194.8523 1267.0782 1331.2179 1360.9343 1378.7231 1409.2329 1411.9744 1429.1694 1452.1003 1485.2147 1494.6909 1756.7891 1764.2196 2983.3191 3013.1215 3045.8932 3092.5035 3098.2210 3155.6071 3170.5358 3257.5979 Zero-point correction (Hartree): 0.135666 isoprene3NO34O.tmpm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74903671 Electronic state : 2-A Cartesian coordinates (Angs): O -0.910903 1.704810 -1.331294 C -0.460450 1.558696 -0.053205 C -0.309548 0.105091 0.403962 H 0.512827 2.071380 -0.004126 H -1.102792 2.115049 0.643243 H -0.075717 0.098225 1.470416 C -1.557664 -0.704416 0.159518 O 0.764492 -0.531557 -0.308963 C -1.561630 -1.844104 -0.514023 C -2.799281 -0.100432 0.751384 H -0.666196 -2.256790 -0.953094 H -2.485262 -2.391679 -0.645407 H -3.098641 0.794683 0.202073 H -2.643181 0.192116 1.792313 H -3.621649 -0.810185 0.713332 N 2.034605 -0.217862 0.129501 O 2.140801 0.552920 1.045586 O 2.889336 -0.773270 -0.481713 Rotational constants (GHz): 2.1565600 0.9163300 0.7844900 Vibrational harmonic frequencies (cm-1): 41.7540 69.1744 91.3185 102.0686 174.3661 201.2922 237.3503 297.8038 351.7718 389.7863 451.0495 488.8523 571.1316 626.3852 684.2887 747.0886 770.4312 821.0168 893.3501 920.6237 968.6667 975.4840 996.4310 1021.2176 1054.9050 1082.7235 1122.4161 1182.9523 1270.3916 1317.9694 1360.8607 1367.0971 1391.9521 1412.1873 1426.4168 1454.0656 1488.9972 1498.4031 1750.5793 1759.9627 2985.6954 3017.6191 3052.0955 3087.6120 3104.9474 3158.3798 3180.2629 3272.7912 Zero-point correction (Hartree): 0.135993 isoprene3NO34O.tptm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75070686 Electronic state : 2-A Cartesian coordinates (Angs): O 1.024026 2.671686 -0.406130 C 1.439265 1.448405 0.027146 C 0.501715 0.302828 -0.345599 H 2.452081 1.239278 -0.346302 H 1.538884 1.522938 1.122228 H 0.224060 0.399844 -1.392469 C 1.093091 -1.052910 -0.062951 O -0.664529 0.540584 0.473249 C 1.227967 -1.930131 -1.047256 C 1.516394 -1.320306 1.352489 H 0.886788 -1.706560 -2.049636 H 1.672435 -2.902018 -0.876742 H 0.697125 -1.124536 2.045650 H 2.347837 -0.675443 1.645905 H 1.833516 -2.353477 1.471425 N -1.832625 -0.060463 0.029702 O -1.814012 -0.600093 -1.038544 O -2.732353 0.054812 0.800057 Rotational constants (GHz): 1.4884700 1.1489400 0.8366700 Vibrational harmonic frequencies (cm-1): 41.0205 64.2173 79.7964 116.3956 158.9484 198.5949 233.7802 269.1055 309.5420 379.5130 490.0689 532.6139 532.6707 599.7368 672.2851 754.0860 764.9266 820.5734 863.6393 944.9105 981.1425 986.0254 1014.6309 1043.8663 1065.0461 1095.7471 1102.0855 1206.6294 1290.7752 1321.5961 1350.2891 1372.4643 1390.8020 1414.6933 1418.6163 1462.5512 1487.1022 1499.6692 1752.7255 1762.4722 2974.4043 3014.4567 3057.1193 3113.0813 3139.7207 3156.4108 3165.8558 3251.8481 Zero-point correction (Hartree): 0.136048 isoprene3NO34O.ttmt ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74158169 Electronic state : 2-A Cartesian coordinates (Angs): O 0.155172 2.160090 0.491276 C 0.642067 1.695404 -0.695018 C 0.443277 0.201198 -0.952036 H 0.052669 2.242778 -1.450564 H 1.694407 1.961872 -0.856807 H 0.681586 0.036054 -2.003667 C 1.316410 -0.731712 -0.126744 O -0.964495 -0.123560 -0.963758 C 1.412137 -1.998238 -0.505922 C 2.055428 -0.164281 1.047444 H 0.878441 -2.371264 -1.371556 H 2.010066 -2.706591 0.051337 H 1.371746 0.344235 1.727384 H 2.801651 0.565466 0.725935 H 2.570368 -0.953862 1.589754 N -1.597727 -0.344419 0.254395 O -2.762848 -0.551522 0.123379 O -0.939425 -0.325256 1.249237 Rotational constants (GHz): 1.7508700 1.2430500 0.9911600 Vibrational harmonic frequencies (cm-1): 44.2217 68.3008 100.4493 132.1143 192.2108 219.1527 225.6205 288.9837 333.8922 375.2336 430.9783 514.2474 594.1148 687.9376 716.0597 746.7106 809.7899 860.5557 897.6320 932.6665 945.2101 970.6868 1011.4807 1030.5664 1075.5705 1080.0602 1126.7655 1192.5556 1288.3280 1323.1916 1337.0733 1369.0251 1402.9367 1413.8390 1424.0568 1452.9913 1486.9142 1499.4942 1744.4911 1768.5403 2959.7701 3030.7888 3060.2798 3095.9033 3120.0512 3157.2233 3163.1545 3249.2798 Zero-point correction (Hartree): 0.136579 isoprene3NO34O.tttm ~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74975047 Electronic state : 2-A Cartesian coordinates (Angs): O -1.941317 -1.806574 0.221477 C -1.438911 -1.216435 -0.900905 C -0.381378 -0.138822 -0.663372 H -0.981073 -2.046596 -1.465563 H -2.235823 -0.809721 -1.537349 H 0.030309 0.157072 -1.626613 C -0.915315 1.065439 0.068326 O 0.645148 -0.805866 0.102246 C -0.826839 2.260413 -0.499960 C -1.543479 0.829398 1.409873 H -0.346316 2.394353 -1.460503 H -1.221702 3.142943 -0.013717 H -0.882299 0.248292 2.052775 H -2.468325 0.255518 1.315239 H -1.772483 1.775535 1.895052 N 1.887392 -0.190105 0.077841 O 2.051506 0.711489 -0.693145 O 2.657351 -0.672376 0.845925 Rotational constants (GHz): 1.7778300 1.0784400 0.8548800 Vibrational harmonic frequencies (cm-1): 46.3787 66.2532 87.9707 116.7908 162.5299 212.3925 241.8869 267.8876 303.7107 379.9804 438.7046 522.6661 610.2024 687.4068 735.9575 756.3835 800.0528 820.0027 861.1234 952.7396 961.0309 978.4335 1009.7364 1026.0327 1060.3239 1074.7221 1111.0132 1183.6937 1308.3031 1327.3536 1349.7516 1358.0523 1381.0182 1415.9332 1421.4054 1459.7696 1482.5961 1493.6326 1747.0442 1762.4231 2959.6426 3026.5263 3054.7623 3115.6929 3123.4611 3156.1671 3165.2597 3250.8386 Zero-point correction (Hartree): 0.136316 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------ TS.isoprene3NO34O.CH2O+MACR+NO2.mppt 1.873e+42 0.00 0.00 3.747e+42 34.2 TS.isoprene3NO34O.CH2O+MACR+NO2.hmpt 2.668e+42 0.34 0.34 2.986e+42 27.2 TS.isoprene3NO34O.CH2O+MACR+NO2.hppt 4.434e+42 0.75 0.75 2.498e+42 22.8 TS.isoprene3NO34O.CH2O+MACR+NO2.lhpt 1.581e+42 0.67 0.67 1.013e+42 9.24 TS.isoprene3NO34O.CH2O+MACR+NO2.mmpt 3.547e+42 1.49 1.49 5.695e+41 5.2 TS.isoprene3NO34O.CH2O+MACR+NO2.htpt 3.034e+42 2.61 2.61 7.393e+40 0.675 TS.isoprene3NO34O.CH2O+MACR+NO2.hhpt 1.889e+42 2.37 2.37 6.865e+40 0.626 TS.isoprene3NO34O.CH2O+MACR+NO2.hmmt 1.481e+42 4.34 4.34 1.929e+39 0.0176 TS.isoprene3NO34O.CH2O+MACR+NO2.mmmt 2.288e+42 5.49 5.49 4.329e+38 0.00395 TS.isoprene3NO34O.CH2O+MACR+NO2.hpmt 1.057e+42 5.07 5.07 4.028e+38 0.00368 TS.isoprene3NO34O.CH2O+MACR+NO2.mpmt 1.355e+42 5.61 5.61 2.090e+38 0.00191 TS.isoprene3NO34O.CH2O+MACR+NO2.hlmt 2.820e+42 7.68 7.68 1.310e+37 0.00012 TS.isoprene3NO34O.CH2O+MACR+NO2.ltmp 1.947e+42 8.85 8.85 1.257e+36 1.15e-05 Total 1.096e+43 100 TS.isoprene3NO34O.CH2O+MACR+NO2.hhpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73115383 Electronic state : 2-A Cartesian coordinates (Angs): O -0.488450 1.485557 1.327414 C 0.215204 1.736962 0.315695 C 0.444914 -0.011297 -0.461488 H -0.264629 2.198139 -0.558983 H 1.275749 1.991056 0.450375 H 0.305678 0.259831 -1.502861 C 1.775496 -0.454671 -0.051998 O -0.552539 -0.825654 0.036552 C 1.952512 -1.221308 1.025714 C 2.901039 0.054919 -0.905367 H 1.118404 -1.554369 1.626036 H 2.946220 -1.526542 1.323244 H 2.871307 1.143409 -0.986944 H 2.832180 -0.347032 -1.917254 H 3.862177 -0.228918 -0.484334 N -1.863339 -0.423366 -0.284259 O -2.679771 -1.027376 0.322530 O -1.984079 0.417518 -1.123346 Rotational constants (GHz): 2.2004900 0.9133100 0.8350200 Vibrational harmonic frequencies (cm-1): i512.5726 62.1475 85.0983 109.7861 111.4960 149.5183 174.0458 209.5721 284.1796 311.2244 351.9033 432.9082 495.7433 542.0477 658.3851 704.2587 740.8161 748.9337 799.4205 898.8842 925.9680 951.7561 976.3081 1020.6939 1042.6937 1075.5218 1151.1847 1185.0861 1239.4584 1278.6951 1377.6347 1410.2442 1423.5839 1439.4528 1451.9176 1485.7400 1497.1540 1564.4605 1684.3385 1797.1968 2965.9912 3038.2519 3059.4895 3113.9226 3160.2363 3163.9076 3179.9727 3273.2001 Zero-point correction (Hartree): 0.133966 TS.isoprene3NO34O.CH2O+MACR+NO2.hlmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72203759 Electronic state : 2-A Cartesian coordinates (Angs): O 1.256292 -1.814401 -0.829836 C 0.916159 -1.809520 0.368879 C 0.379954 0.033015 0.902451 H -0.068736 -2.206040 0.661897 H 1.697189 -1.886230 1.141898 H 0.767445 -0.090854 1.909022 C 1.084233 1.015649 0.073506 O -0.993347 0.114400 1.051249 C 0.439599 2.010767 -0.532977 C 2.571581 0.837590 0.011942 H -0.631619 2.142417 -0.465268 H 0.986630 2.748798 -1.102910 H 2.814509 -0.055736 -0.564233 H 2.990895 0.715553 1.012955 H 3.040131 1.700695 -0.453716 N -1.794929 -0.047261 -0.118051 O -2.914210 0.298206 0.073211 O -1.271372 -0.506054 -1.076636 Rotational constants (GHz): 1.9307200 1.1078300 0.8753100 Vibrational harmonic frequencies (cm-1): i478.4152 53.0939 67.4759 79.2860 127.8087 160.0543 179.9116 207.5078 291.3577 306.6248 376.6775 383.6930 499.7387 545.0794 622.0556 695.9980 710.1940 768.4248 810.2094 830.3788 865.8067 944.3906 964.0590 1014.8868 1036.2711 1083.0717 1137.5300 1144.8486 1248.6551 1278.7346 1377.8459 1411.0717 1430.9145 1441.3792 1457.4528 1486.5101 1505.4053 1574.7201 1700.4906 1803.4384 2940.0069 3010.1617 3058.7948 3121.4535 3160.8273 3161.9000 3178.0249 3262.1180 Zero-point correction (Hartree): 0.133310 TS.isoprene3NO34O.CH2O+MACR+NO2.hmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72780531 Electronic state : 2-A Cartesian coordinates (Angs): O -2.180807 -1.839660 -0.082837 C -1.058988 -1.594955 0.402062 C -0.391063 -0.083176 -0.727283 H -0.972721 -1.086344 1.371092 H -0.195248 -2.222027 0.128780 H -0.909945 -0.420062 -1.616241 C -0.878204 1.145001 -0.099545 O 0.962984 -0.225843 -0.997619 C -0.053087 2.138205 0.238411 C -2.365826 1.219911 0.084732 H 1.014838 2.097892 0.073373 H -0.444387 3.050557 0.666276 H -2.708446 0.482034 0.810176 H -2.884237 0.997401 -0.848566 H -2.653567 2.212820 0.420566 N 1.855223 -0.232672 0.100738 O 2.977855 -0.060540 -0.239027 O 1.396237 -0.428143 1.181871 Rotational constants (GHz): 1.9527300 1.0429600 0.7982700 Vibrational harmonic frequencies (cm-1): i463.2218 56.6842 72.2900 126.4690 146.1213 178.3958 195.4776 211.7299 303.1443 315.1578 345.1688 390.0515 504.7404 543.0386 645.2698 654.5629 699.3302 773.9656 815.4309 857.6960 882.5571 934.6820 957.6153 1007.6687 1036.3434 1079.2045 1129.7178 1148.3973 1247.6940 1281.8694 1377.5558 1422.7003 1436.6873 1442.3801 1453.4434 1482.5711 1493.8011 1583.1359 1684.5343 1791.7447 2953.7939 3050.3135 3071.5219 3129.4284 3164.8611 3179.1818 3192.0021 3263.1043 Zero-point correction (Hartree): 0.133759 TS.isoprene3NO34O.CH2O+MACR+NO2.hmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73408704 Electronic state : 2-A Cartesian coordinates (Angs): O -1.529030 2.145537 -0.417123 C -0.542137 1.525308 -0.864024 C -0.258479 -0.043160 0.283795 H -0.630969 0.936284 -1.788949 H 0.469914 1.905706 -0.649049 H -0.087725 0.478083 1.216250 C -1.460248 -0.850495 0.142005 O 0.870602 -0.630426 -0.260773 C -1.494218 -1.922511 -0.657976 C -2.639434 -0.359050 0.925533 H -0.628130 -2.248965 -1.215373 H -2.402454 -2.500691 -0.754465 H -2.861195 0.675363 0.657247 H -2.428625 -0.386130 1.995510 H -3.512664 -0.975319 0.726617 N 2.110967 -0.119245 0.173419 O 3.020827 -0.638980 -0.379896 O 2.096623 0.730098 1.010577 Rotational constants (GHz): 1.9755600 0.8991200 0.7255400 Vibrational harmonic frequencies (cm-1): i462.5698 65.3738 74.1290 83.9507 117.9404 168.7468 182.5304 192.5955 296.6679 318.5518 339.2505 386.9313 495.9242 533.9173 645.4830 700.0450 716.7512 746.6944 801.1985 895.5558 922.6471 940.7356 962.1901 1024.5624 1042.2708 1078.9910 1145.8955 1165.4117 1248.0338 1280.8257 1371.9975 1410.8734 1433.2013 1442.2296 1449.5155 1483.1978 1501.4898 1576.1009 1665.4671 1792.3443 2945.4119 3024.9727 3060.4508 3120.2180 3160.1130 3180.1324 3208.9553 3271.5344 Zero-point correction (Hartree): 0.133665 TS.isoprene3NO34O.CH2O+MACR+NO2.hpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72675077 Electronic state : 2-A Cartesian coordinates (Angs): O -0.797948 2.247986 0.049509 C 0.333010 1.843539 0.382676 C 0.513471 0.217882 -0.744770 H 1.230962 2.331752 -0.028464 H 0.476285 1.343489 1.350440 H 0.800476 0.772133 -1.631439 C 1.547195 -0.605743 -0.127796 O -0.741088 -0.299204 -1.001258 C 1.323781 -1.869764 0.240281 C 2.881831 0.064294 0.029842 H 0.360325 -2.343227 0.119915 H 2.122661 -2.470119 0.653098 H 2.846067 0.818282 0.818841 H 3.182018 0.568673 -0.890047 H 3.646067 -0.662745 0.291886 N -1.604776 -0.533005 0.102696 O -2.694446 -0.826764 -0.254235 O -1.144912 -0.438075 1.195420 Rotational constants (GHz): 1.9073200 1.1502600 0.8530100 Vibrational harmonic frequencies (cm-1): i482.1231 52.2323 80.5647 146.6826 162.7300 167.5790 204.4312 256.2642 282.4135 302.9156 363.2957 402.9461 496.8274 536.4965 631.7707 691.8247 708.1022 781.2459 806.1140 839.6303 873.9328 931.2556 958.7002 1009.5346 1030.7088 1077.5013 1132.6482 1167.6547 1250.9926 1280.1977 1378.7702 1413.8650 1441.0738 1448.9490 1454.5722 1489.9820 1497.3497 1584.6804 1675.7212 1799.5191 2952.2926 3037.3499 3058.4872 3113.2492 3159.6294 3176.4571 3180.5606 3269.7934 Zero-point correction (Hartree): 0.133864 TS.isoprene3NO34O.CH2O+MACR+NO2.hppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73322438 Electronic state : 2-A Cartesian coordinates (Angs): O 0.900230 2.000907 -0.522080 C -0.281066 1.665531 -0.748406 C -0.459878 0.021396 0.302451 H -1.106812 2.218849 -0.274381 H -0.537035 1.168912 -1.696117 H -0.218027 0.423024 1.278034 C -1.818545 -0.442884 0.052426 O 0.515154 -0.777967 -0.241179 C -2.080665 -1.364251 -0.879740 C -2.883871 0.205673 0.890486 H -1.295374 -1.811954 -1.471885 H -3.094913 -1.696214 -1.052594 H -2.908413 1.285354 0.737445 H -2.699901 0.032410 1.951481 H -3.862507 -0.195028 0.638532 N 1.834762 -0.542880 0.247383 O 2.653715 -0.989453 -0.479430 O 1.933874 -0.000735 1.299502 Rotational constants (GHz): 2.0833600 0.9188900 0.7890900 Vibrational harmonic frequencies (cm-1): i489.2162 45.7705 70.7027 97.0471 108.1193 142.2460 159.7345 178.9222 271.9696 316.2210 337.2262 406.4472 499.8677 531.9608 619.7001 705.1973 718.8601 750.9159 792.5185 877.6998 926.0501 939.1351 965.4989 1017.7407 1040.0913 1076.0136 1151.6299 1170.1732 1240.4764 1276.3617 1374.5702 1413.1276 1430.0412 1446.7782 1454.5168 1486.0019 1498.3463 1578.2241 1673.0533 1812.4094 2949.3934 3027.2145 3065.8802 3122.1296 3160.4847 3179.5188 3200.8329 3270.9110 Zero-point correction (Hartree): 0.133450 TS.isoprene3NO34O.CH2O+MACR+NO2.htpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73043564 Electronic state : 2-A Cartesian coordinates (Angs): O -1.139620 1.755714 -1.243338 C -0.559504 1.814446 -0.145614 C -0.261119 -0.069452 0.419724 H 0.513484 2.057409 -0.098077 H -1.127148 2.071278 0.764865 H -0.002239 0.183553 1.441246 C -1.511107 -0.779743 0.171731 O 0.795543 -0.546088 -0.327026 C -1.583709 -1.793486 -0.690882 C -2.700103 -0.240008 0.910928 H -0.722047 -2.139179 -1.242183 H -2.524424 -2.300428 -0.855230 H -3.009353 0.707953 0.466227 H -2.473186 -0.062993 1.963349 H -3.533259 -0.935360 0.849203 N 2.082369 -0.201360 0.127364 O 2.931994 -0.631153 -0.576639 O 2.161437 0.451118 1.124969 Rotational constants (GHz): 2.0179000 0.8883800 0.7663000 Vibrational harmonic frequencies (cm-1): i463.2640 65.1471 70.0129 83.4948 99.3199 157.3223 176.3774 231.7011 260.8449 325.0509 378.2542 387.7774 488.8933 548.1336 629.4771 709.7735 717.3411 749.4736 802.2150 888.5155 901.5880 941.2948 968.3748 1023.4656 1034.4963 1077.0808 1147.6131 1162.8628 1245.4404 1278.3903 1372.9017 1408.6677 1438.6046 1444.0035 1450.2355 1490.4968 1499.9952 1591.6726 1691.3404 1790.8369 2936.6845 3010.2639 3059.3805 3118.4061 3160.1686 3181.1293 3183.9880 3276.1191 Zero-point correction (Hartree): 0.133625 TS.isoprene3NO34O.CH2O+MACR+NO2.lhpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73387156 Electronic state : 2-A Cartesian coordinates (Angs): O -0.330963 1.663910 1.104815 C 0.219622 1.783355 -0.017350 C 0.435070 -0.061659 -0.594658 H -0.402466 2.055386 -0.882469 H 1.267468 2.105395 -0.081342 H 0.230230 0.034486 -1.654906 C 1.788247 -0.407670 -0.176859 O -0.503931 -0.801233 0.100084 C 2.770056 -0.347167 -1.082132 C 1.994613 -0.726372 1.271244 H 2.571258 -0.103790 -2.117708 H 3.796129 -0.544156 -0.803772 H 1.483366 -1.650872 1.538502 H 1.559903 0.065009 1.886345 H 3.053145 -0.827197 1.496222 N -1.845888 -0.476112 -0.169642 O -2.053269 0.244824 -1.099118 O -2.597271 -1.013052 0.569864 Rotational constants (GHz): 2.1498400 0.9276900 0.8683500 Vibrational harmonic frequencies (cm-1): i492.2158 68.3395 79.0561 102.7679 115.4919 162.0689 208.8985 214.9368 278.3732 302.8135 362.5411 431.0216 491.6172 537.8341 657.3192 703.2283 744.6623 759.9414 800.1252 887.9143 913.9828 947.6274 963.0074 1002.6388 1061.3948 1077.5882 1151.3795 1175.1953 1234.4006 1306.9321 1366.9114 1410.8175 1422.9675 1425.3762 1453.4097 1480.5522 1500.6797 1567.2488 1679.1451 1795.7344 2963.4456 3042.5308 3061.8648 3124.6536 3165.4936 3168.4919 3177.3946 3258.8979 Zero-point correction (Hartree): 0.133976 TS.isoprene3NO34O.CH2O+MACR+NO2.ltmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72039725 Electronic state : 2-A Cartesian coordinates (Angs): O 1.030700 1.897513 0.814102 C 0.816365 1.852728 -0.411396 C 0.474662 -0.037720 -0.929101 H -0.148659 2.197886 -0.816841 H 1.670213 1.927572 -1.102589 H 0.860536 0.056299 -1.937744 C 1.279463 -0.858467 -0.021372 O -0.880200 -0.305113 -1.103491 C 2.509679 -1.179132 -0.427654 C 0.743462 -1.222143 1.326297 H 2.882920 -0.882097 -1.399463 H 3.176163 -1.745399 0.208103 H -0.207152 -1.753803 1.251872 H 0.578351 -0.313920 1.908421 H 1.448863 -1.863309 1.848683 N -1.783159 -0.118726 -0.022055 O -1.473628 0.660007 0.817775 O -2.766985 -0.767874 -0.156724 Rotational constants (GHz): 1.8555100 1.0981900 0.9221300 Vibrational harmonic frequencies (cm-1): i482.9971 40.5299 82.4062 113.1210 128.8539 159.7786 189.7166 268.8131 274.9047 310.4457 348.3541 415.1204 519.2157 540.0543 630.9287 685.1276 717.1507 756.9773 820.3020 825.8077 868.9311 928.9065 959.0778 998.6515 1065.1047 1068.6776 1133.7886 1142.8686 1248.0986 1328.3256 1372.3141 1404.5168 1418.4914 1441.7820 1459.6651 1489.8208 1508.7736 1570.7882 1687.2381 1798.9542 2937.8584 3008.5532 3059.3572 3121.6588 3160.3305 3166.8444 3180.6483 3256.1915 Zero-point correction (Hartree): 0.133532 TS.isoprene3NO34O.CH2O+MACR+NO2.mmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72600989 Electronic state : 2-A Cartesian coordinates (Angs): O -2.326972 -1.743217 0.021021 C -1.170891 -1.560924 0.462830 C -0.487442 -0.132425 -0.700231 H -1.026480 -1.048676 1.420692 H -0.365113 -2.259863 0.183353 H -1.025123 -0.471012 -1.575120 C -0.903735 1.157109 -0.130512 O 0.857738 -0.332768 -1.006226 C -2.214902 1.408196 -0.076094 C 0.130847 2.140904 0.339804 H -2.941595 0.665043 -0.378571 H -2.580629 2.353984 0.299207 H 0.958313 2.217191 -0.367571 H 0.542423 1.854965 1.307148 H -0.321787 3.124143 0.440115 N 1.779161 -0.334862 0.058073 O 2.899935 -0.245425 -0.316395 O 1.342123 -0.449703 1.162781 Rotational constants (GHz): 1.8906000 1.0766900 0.8100400 Vibrational harmonic frequencies (cm-1): i500.0444 38.7148 60.9647 126.7601 131.2706 182.5746 199.4485 243.6592 297.1932 323.4376 345.1115 405.2741 500.5661 536.0384 643.0720 658.1308 706.8322 783.3900 819.7131 831.2603 888.4716 931.9503 972.0866 1006.1730 1051.8620 1071.1232 1129.0147 1162.3712 1241.9314 1321.1419 1369.0326 1405.8007 1418.0304 1433.5729 1456.4891 1492.3648 1507.3877 1568.6620 1670.4896 1786.9106 2948.3840 3062.5363 3068.7158 3131.5878 3160.7861 3166.0916 3208.7195 3259.2305 Zero-point correction (Hartree): 0.133784 TS.isoprene3NO34O.CH2O+MACR+NO2.mmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73203182 Electronic state : 2-A Cartesian coordinates (Angs): O 1.319522 2.303244 0.379759 C 0.534751 1.509671 0.937130 C 0.296937 0.047988 -0.332642 H 0.897120 0.854906 1.746590 H -0.538450 1.753376 0.990731 H 0.076801 0.641415 -1.208604 C 1.533017 -0.723203 -0.288355 O -0.781850 -0.666688 0.164085 C 2.564876 -0.286128 -1.014245 C 1.600332 -1.907445 0.629529 H 2.484250 0.600170 -1.629397 H 3.519565 -0.792736 -0.983743 H 0.882894 -2.672987 0.334629 H 1.353758 -1.618836 1.652996 H 2.599197 -2.335596 0.619695 N -2.061453 -0.169019 -0.163762 O -2.924953 -0.799900 0.347469 O -2.115774 0.776857 -0.886946 Rotational constants (GHz): 1.8684100 0.9413400 0.7351500 Vibrational harmonic frequencies (cm-1): i474.0789 63.1907 65.9637 79.8636 109.7687 151.0686 179.8102 203.6252 296.5626 298.0370 356.9079 398.3238 485.8069 531.0190 642.3833 688.6163 698.6155 755.3915 800.7005 884.7142 908.7428 936.5662 964.9764 1002.9939 1055.0633 1074.4012 1147.8336 1169.3057 1237.1812 1310.9504 1367.2256 1408.7203 1420.3786 1440.8343 1455.2444 1483.8043 1498.8567 1570.6453 1684.1229 1793.1113 2937.8992 3007.6354 3064.9258 3122.6642 3163.5950 3172.5372 3219.5613 3263.9609 Zero-point correction (Hartree): 0.133442 TS.isoprene3NO34O.CH2O+MACR+NO2.mpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72608713 Electronic state : 2-A Cartesian coordinates (Angs): O -0.908859 2.233271 0.209319 C 0.219773 1.838920 0.575080 C 0.549072 0.380640 -0.688483 H 1.119508 2.405376 0.290620 H 0.321830 1.250847 1.495881 H 0.797802 1.029152 -1.519088 C 1.653869 -0.412710 -0.149146 O -0.651202 -0.220773 -1.039495 C 2.885217 0.091970 -0.299775 C 1.405648 -1.722034 0.540093 H 3.053592 1.034086 -0.806169 H 3.753249 -0.430566 0.077132 H 0.685876 -2.325464 -0.013344 H 1.003602 -1.571555 1.540337 H 2.337051 -2.277961 0.615686 N -1.549500 -0.602670 -0.017234 O -2.589874 -0.956045 -0.456801 O -1.163499 -0.550945 1.108598 Rotational constants (GHz): 1.8609100 1.1534100 0.8671800 Vibrational harmonic frequencies (cm-1): i521.6318 49.2333 61.6053 142.1500 153.5572 165.0596 244.0745 259.9501 279.5727 288.0200 365.7611 421.0625 500.0217 535.8433 640.0354 698.1654 722.1440 788.0356 813.1822 823.9116 877.4816 928.6636 953.9946 1002.3317 1054.9716 1071.0858 1143.0552 1174.9697 1234.0963 1323.5155 1371.4114 1407.8407 1422.4048 1438.2713 1457.1035 1485.0984 1503.0163 1578.6666 1660.3586 1795.9893 2966.1264 3051.0287 3074.7834 3140.0150 3160.4727 3166.7540 3190.5339 3257.4619 Zero-point correction (Hartree): 0.134054 TS.isoprene3NO34O.CH2O+MACR+NO2.mppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95561592 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85392579 T1 diagnostic: 0.033058 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80420421 E(MP3/Aug-CC-pVTZ) (Hartree): -549.82061453 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.83519866 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84487878 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.86316167 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82834112 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73464601 Electronic state : 2-A Cartesian coordinates (Angs): O 0.957165 1.911288 -0.682428 C -0.273900 1.702634 -0.703199 C -0.463450 0.109287 0.403748 H -0.959162 2.343143 -0.127834 H -0.725245 1.229487 -1.590726 H -0.162147 0.531337 1.353113 C -1.847450 -0.304908 0.217513 O 0.438063 -0.769416 -0.145902 C -2.783118 0.244237 0.999563 C -2.152645 -1.274838 -0.884451 H -2.523507 0.938717 1.788115 H -3.829341 0.005830 0.868357 H -1.671498 -2.234067 -0.693896 H -1.767444 -0.914162 -1.839275 H -3.225251 -1.427127 -0.971436 N 1.796051 -0.566722 0.241113 O 1.986258 0.040471 1.244197 O 2.545340 -1.102914 -0.500025 Rotational constants (GHz): 2.0656300 0.9350500 0.8088300 Vibrational harmonic frequencies (cm-1): i475.2308 70.4450 85.0552 101.5538 132.2896 161.3939 163.9550 182.5261 273.3846 302.6830 355.7332 416.9789 493.3341 532.3868 619.6428 705.0529 737.0222 768.8632 791.3483 878.3477 893.8950 939.6319 959.3645 1001.0291 1054.8070 1072.3955 1158.3221 1180.7560 1236.5716 1309.8121 1367.9028 1411.6737 1421.9725 1441.1303 1454.4223 1480.3087 1497.8958 1575.2951 1675.1736 1811.9912 2943.3732 3019.4210 3069.2425 3126.8685 3165.6073 3169.1925 3207.1061 3260.0247 Zero-point correction (Hartree): 0.133676 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene3NO34O.ringclose5.a.umt 5.529e+41 0.00 0.00 1.106e+42 31.3 TS.isoprene3NO34O.ringclose5.b.umt 6.558e+41 0.25 0.25 8.669e+41 24.6 TS.isoprene3NO34O.ringclose5.a.dpp 9.218e+41 0.58 0.58 6.954e+41 19.7 TS.isoprene3NO34O.ringclose5.a.dtm 9.850e+41 0.73 0.73 5.764e+41 16.3 TS.isoprene3NO34O.ringclose5.a.utt 6.256e+41 1.10 1.10 1.938e+41 5.49 TS.isoprene3NO34O.ringclose5.b.utm 6.988e+41 1.66 1.66 8.463e+40 2.4 TS.isoprene3NO34O.ringclose5.a.dmt 6.490e+41 3.19 3.19 5.919e+39 0.168 TS.isoprene3NO34O.ringclose5.a.upt 6.820e+41 5.50 5.50 1.261e+38 0.00357 TS.isoprene3NO34O.ringclose5.b.dmm 6.860e+41 7.15 7.15 7.879e+36 0.000223 TS.isoprene3NO34O.ringclose5.a.upp 5.201e+41 8.53 8.53 5.773e+35 1.64e-05 Total 3.529e+42 100 TS.isoprene3NO34O.ringclose5.a.dmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72179686 Electronic state : 2-A Cartesian coordinates (Angs): C 1.667223 0.100252 1.180546 C 1.071957 0.759077 0.146656 C 0.297893 -0.120906 -0.802833 C 0.749256 -1.559028 -0.511486 O 2.080377 -1.425288 -0.120708 H 1.180323 -0.711912 1.696961 H 2.509273 0.551049 1.691950 C 1.413683 2.141479 -0.287157 H 0.122504 -2.028647 0.253477 H 0.707309 -2.163199 -1.421173 H 0.629157 0.137920 -1.809857 O -1.118207 0.117446 -0.945412 H 1.920682 2.130360 -1.255573 H 2.046488 2.645498 0.439179 H 0.502037 2.730315 -0.416123 N -1.897702 -0.006004 0.191932 O -3.049651 0.208189 -0.012997 O -1.354262 -0.297173 1.219527 Rotational constants (GHz): 2.1466500 1.0228100 0.8898600 Vibrational harmonic frequencies (cm-1): i598.0943 60.3481 70.4716 123.5168 141.0477 161.7468 265.9975 281.5235 341.2288 396.5286 469.1615 499.3876 552.4011 671.3509 787.2487 806.7269 818.9170 840.2338 930.8825 951.3251 991.4030 1006.7655 1031.1364 1056.9967 1069.6185 1089.6136 1141.3307 1203.8185 1269.4150 1333.8822 1359.6160 1372.4532 1408.6217 1412.3715 1430.2714 1476.6105 1488.9431 1509.2578 1603.1341 1760.8117 3037.2417 3044.2758 3079.7928 3094.5248 3099.1188 3156.2127 3170.9397 3262.4360 Zero-point correction (Hartree): 0.136988 TS.isoprene3NO34O.ringclose5.a.dpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72601378 Electronic state : 2-A Cartesian coordinates (Angs): C 1.603357 0.254425 1.320622 C 0.916001 0.742200 0.252831 C 0.254367 -0.333064 -0.580013 C 1.305349 -1.463994 -0.585586 O 2.500198 -0.916466 -0.102230 H 1.316717 -0.668818 1.804039 H 2.309216 0.879521 1.851508 C 1.114451 2.095522 -0.327958 H 0.942099 -2.289344 0.037448 H 1.476537 -1.839718 -1.596457 H 0.000997 0.030423 -1.572816 O -0.927863 -0.900701 0.020429 H 1.706105 2.728055 0.329373 H 0.150843 2.571132 -0.514960 H 1.627466 2.016526 -1.290292 N -2.026994 -0.064178 0.039645 O -1.902868 1.026783 -0.445692 O -2.982239 -0.553249 0.551901 Rotational constants (GHz): 2.3332000 0.9774500 0.8057500 Vibrational harmonic frequencies (cm-1): i519.2444 47.6735 75.6631 113.4625 137.6679 175.8552 207.4827 280.3094 327.5957 376.1442 469.2357 515.3627 600.6111 697.3610 751.1827 821.9351 822.3218 849.8795 948.4677 963.5622 995.0219 1005.5090 1018.5333 1034.5844 1054.5074 1080.8000 1131.8345 1223.0816 1262.5752 1325.6001 1348.1929 1382.2336 1404.0374 1420.8019 1439.3618 1475.2777 1491.9822 1506.8233 1613.9213 1758.2792 3024.2735 3050.1888 3087.4978 3112.5321 3134.8479 3158.4903 3171.2662 3259.0532 Zero-point correction (Hartree): 0.137038 TS.isoprene3NO34O.ringclose5.a.dtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72565513 Electronic state : 2-A Cartesian coordinates (Angs): C -2.124179 0.058323 1.076742 C -1.479091 -0.649819 0.108983 C -0.195437 -0.016053 -0.366012 C -0.427175 1.493022 -0.169055 O -1.810879 1.675923 -0.110721 H -1.588310 0.647694 1.806143 H -3.160749 -0.154676 1.306010 C -2.081741 -1.752669 -0.684603 H 0.082074 1.816029 0.749968 H -0.031187 2.070009 -1.005784 H -0.002092 -0.267343 -1.407537 O 0.870224 -0.559959 0.440070 H -2.228294 -1.442754 -1.722334 H -3.036782 -2.068719 -0.272144 H -1.408007 -2.612937 -0.701776 N 2.137585 -0.169939 0.043676 O 2.218342 0.562886 -0.903138 O 3.004310 -0.628169 0.716961 Rotational constants (GHz): 2.4091000 0.8816600 0.7577900 Vibrational harmonic frequencies (cm-1): i584.9684 48.2492 80.5163 106.8153 144.1263 157.4442 208.1039 280.3555 329.5876 417.6914 468.2993 508.8421 570.9252 670.8820 740.5817 820.4457 841.5923 872.2658 940.3426 958.8642 995.2613 1007.6210 1024.9001 1049.3088 1070.2506 1097.0575 1110.5646 1217.9697 1259.5705 1329.1418 1359.3087 1375.2769 1408.4918 1417.3310 1435.3045 1476.3593 1489.7844 1500.6421 1609.3583 1759.2088 2995.3747 3045.2735 3096.2153 3099.8517 3121.6660 3156.7664 3170.4319 3256.1801 Zero-point correction (Hartree): 0.136919 TS.isoprene3NO34O.ringclose5.a.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95160520 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85095324 T1 diagnostic: 0.031311 E(MP2/Aug-CC-pVTZ) (Hartree): -549.80346417 E(MP3/Aug-CC-pVTZ) (Hartree): -549.82192817 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.82574501 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.83930990 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85258076 E(UHF/Aug-CC-pVTZ) (Hartree): -547.82765972 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72677285 Electronic state : 2-A Cartesian coordinates (Angs): C -2.081875 0.975888 -0.742147 C -0.903527 0.823431 -0.077551 C -0.302493 -0.533339 -0.313187 C -1.366832 -1.419832 0.349451 O -2.603587 -0.875933 -0.017751 H -2.242507 0.533356 -1.712720 H -2.788638 1.732828 -0.429133 C -0.484287 1.602072 1.115393 H -1.309603 -2.454231 0.000475 H -1.200751 -1.402395 1.433020 H -0.197895 -0.753404 -1.374051 O 0.932908 -0.777111 0.361572 H -1.171880 2.420956 1.310481 H 0.515014 2.018201 0.964059 H -0.427596 0.958526 1.997237 N 2.021416 -0.105134 -0.172625 O 3.036152 -0.320779 0.408141 O 1.823031 0.597922 -1.123555 Rotational constants (GHz): 2.6106000 0.9207500 0.8200600 Vibrational harmonic frequencies (cm-1): i539.1993 70.9916 86.9694 116.8761 130.6342 182.1099 211.9878 265.3525 349.6127 380.9794 462.9121 513.3069 601.2335 716.2458 745.4986 806.0450 813.8964 822.9815 943.4753 950.8825 975.8530 994.7979 1030.6322 1051.8468 1059.9413 1091.9450 1143.7461 1197.7820 1264.5913 1325.3678 1340.5092 1361.9938 1400.4546 1416.9268 1441.1661 1472.8988 1492.2152 1519.0439 1599.7218 1761.8307 3017.5183 3045.9425 3075.3451 3096.1375 3123.8015 3160.2235 3178.5112 3269.4954 Zero-point correction (Hartree): 0.136877 TS.isoprene3NO34O.ringclose5.a.upp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71286627 Electronic state : 2-A Cartesian coordinates (Angs): C -2.035378 0.561409 -0.667823 C -1.424257 -0.324619 0.179297 C -0.368093 0.282447 1.074494 C -0.131073 1.677956 0.497286 O -0.287081 1.575492 -0.881416 H -2.309282 1.564914 -0.380556 H -2.557379 0.178177 -1.537763 C -1.619845 -1.798304 0.122405 H -0.835715 2.384370 0.956925 H 0.884830 2.018493 0.717013 H -0.615947 0.272058 2.136314 O 0.845206 -0.514553 1.063247 H -2.090269 -2.089432 -0.814912 H -2.283712 -2.105279 0.936585 H -0.682818 -2.336005 0.238737 N 1.530903 -0.465649 -0.176925 O 2.490387 0.236973 -0.178598 O 1.107219 -1.175548 -1.034211 Rotational constants (GHz): 1.9707200 1.3416700 1.0742800 Vibrational harmonic frequencies (cm-1): i669.2925 56.6323 72.6029 97.3320 157.7302 200.1178 241.4318 267.7444 402.0939 441.1005 466.8408 526.0240 641.5246 650.9740 698.0060 814.5468 836.1595 856.5937 897.9838 931.6463 959.9652 980.3501 1006.9573 1017.2515 1053.6260 1070.9355 1109.0183 1218.4453 1248.4320 1334.6924 1341.7874 1360.2750 1404.2332 1417.7579 1426.7667 1475.6342 1489.2800 1495.4496 1579.8918 1775.5044 2997.4257 3044.5042 3077.5995 3101.8721 3123.0454 3160.3904 3173.1662 3243.5295 Zero-point correction (Hartree): 0.136564 TS.isoprene3NO34O.ringclose5.a.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71793279 Electronic state : 2-A Cartesian coordinates (Angs): C 2.426180 0.475841 -0.006593 C 1.145764 0.839573 0.273588 C 0.364918 -0.261767 0.953001 C 0.859066 -1.558015 0.262982 O 1.623021 -1.209303 -0.851923 H 2.957494 -0.258924 0.580914 H 3.032551 1.087308 -0.662019 C 0.492037 2.080493 -0.221172 H 1.443466 -2.136372 0.988746 H 0.014858 -2.171437 -0.059616 H 0.582610 -0.284462 2.021488 O -1.058065 -0.051994 1.017524 H -0.138436 1.868335 -1.087002 H 1.236163 2.818322 -0.509860 H -0.149025 2.509354 0.550870 N -1.772048 -0.109599 -0.170187 O -2.940105 0.056098 -0.011128 O -1.162742 -0.310010 -1.179854 Rotational constants (GHz): 2.3141100 1.1070000 0.9493300 Vibrational harmonic frequencies (cm-1): i580.1205 49.4703 63.1153 105.8264 154.1894 205.7460 252.2094 281.8447 378.9131 390.6134 458.9884 494.1196 634.8882 659.2396 776.8606 796.1306 819.3387 823.6891 910.9619 938.2625 962.3885 974.8133 1021.4012 1045.9241 1051.8558 1098.3291 1114.8588 1220.9911 1262.2561 1329.7888 1361.4204 1377.4357 1403.2124 1410.5955 1433.4736 1482.1022 1494.5795 1503.6521 1599.8158 1763.1477 3009.2012 3060.2308 3082.7088 3094.6704 3116.1791 3158.7843 3169.2076 3252.2468 Zero-point correction (Hartree): 0.136803 TS.isoprene3NO34O.ringclose5.a.utt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72505408 Electronic state : 2-A Cartesian coordinates (Angs): C -2.524975 -0.047890 -0.810807 C -1.439998 0.665253 -0.399573 C -0.202246 -0.185703 -0.360870 C -0.594708 -1.181632 0.743463 O -1.949126 -1.477572 0.533551 H -2.442849 -0.826395 -1.552920 H -3.521893 0.304990 -0.583003 C -1.500363 1.908451 0.412506 H -0.016606 -2.106298 0.692517 H -0.413645 -0.695859 1.711013 H -0.017993 -0.688486 -1.308353 O 0.914721 0.647383 -0.028047 H -1.119063 1.727125 1.421127 H -2.518860 2.283006 0.474544 H -0.862138 2.679304 -0.022659 N 2.146792 0.020901 -0.089492 O 3.048194 0.735768 0.211754 O 2.168616 -1.127399 -0.431525 Rotational constants (GHz): 2.5669700 0.9013200 0.7426300 Vibrational harmonic frequencies (cm-1): i564.9058 72.6238 79.6964 123.0596 129.7788 176.9637 195.6776 281.0220 344.9408 406.2543 447.6156 512.1225 588.0267 679.1675 756.6082 813.1041 819.8912 849.1047 943.5411 961.5199 975.6742 1000.8523 1033.2429 1046.9994 1058.5840 1100.1781 1124.3443 1195.5450 1269.2565 1320.6601 1331.0307 1367.3143 1405.2023 1416.4812 1438.8401 1471.7097 1492.7501 1519.3038 1599.0428 1762.8254 3006.3981 3050.3427 3090.7282 3105.1548 3124.3431 3162.1815 3179.9195 3270.5841 Zero-point correction (Hartree): 0.136918 TS.isoprene3NO34O.ringclose5.b.dmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71555554 Electronic state : 2-A Cartesian coordinates (Angs): C 2.466709 0.580446 -0.518148 C 1.130219 0.805473 -0.366081 C 0.359763 -0.459500 -0.644657 C 0.839288 -1.388616 0.486221 O 2.227520 -1.175367 0.532109 H 2.850209 -0.084526 -1.275566 H 3.182690 1.242988 -0.049207 C 0.562582 1.955963 0.386570 H 0.357664 -1.145633 1.431122 H 0.649099 -2.436436 0.235150 H 0.723391 -0.879146 -1.582513 O -1.040997 -0.361341 -0.952710 H 1.271224 2.780041 0.410969 H 0.312778 1.667744 1.409390 H -0.362291 2.303525 -0.077065 N -1.953410 -0.077884 0.048225 O -1.547073 0.098780 1.160950 O -3.072232 -0.045318 -0.353259 Rotational constants (GHz): 2.5417100 0.9574500 0.8482000 Vibrational harmonic frequencies (cm-1): i584.1268 48.1487 79.0511 107.7921 140.4926 221.4840 249.5233 273.9525 330.8233 388.7805 451.6591 507.8128 575.4349 679.3808 780.5239 800.4469 810.6440 816.3608 930.6465 949.9155 965.4560 1003.1630 1025.5367 1045.1264 1059.2104 1088.2952 1132.2976 1188.3038 1276.8544 1331.8511 1357.1295 1379.4458 1399.7823 1411.2793 1446.6360 1477.0154 1497.4207 1523.0746 1586.2461 1762.8910 3047.1205 3059.4045 3104.2490 3115.0966 3130.8478 3158.3057 3175.5809 3266.6634 Zero-point correction (Hartree): 0.137048 TS.isoprene3NO34O.ringclose5.b.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72641614 Electronic state : 2-A Cartesian coordinates (Angs): C -1.191699 0.158196 1.453125 C -0.927568 0.742673 0.253492 C -0.273555 -0.185933 -0.736519 C -1.353885 -1.264477 -0.864482 O -2.001514 -1.385758 0.373702 H -0.551318 -0.607786 1.861155 H -1.905010 0.611825 2.128955 C -1.583923 1.962677 -0.278162 H -2.044217 -0.940669 -1.652148 H -0.914485 -2.224364 -1.149917 H -0.018256 0.287334 -1.681812 O 0.890878 -0.835647 -0.201825 H -0.822357 2.666651 -0.622570 H -2.201374 2.446920 0.474012 H -2.207505 1.719732 -1.143734 N 1.960018 0.019584 0.007437 O 2.898874 -0.513986 0.504933 O 1.827784 1.163448 -0.330650 Rotational constants (GHz): 2.1863900 1.0400600 0.8700900 Vibrational harmonic frequencies (cm-1): i553.0313 76.4492 84.5755 94.0738 120.1161 175.3780 229.0258 264.9590 345.0715 358.3539 477.6362 522.2083 644.4975 685.5452 767.8581 817.5422 823.1365 903.0672 924.8678 955.3589 974.5641 992.4353 997.0527 1023.8817 1051.1011 1077.3583 1138.1703 1213.9171 1250.1577 1323.6259 1344.0857 1382.3338 1403.7238 1419.1079 1439.8973 1473.5930 1489.3266 1505.0422 1605.0707 1759.9021 3014.7553 3040.0734 3072.8697 3092.6471 3134.4689 3159.2663 3177.2565 3271.4981 Zero-point correction (Hartree): 0.136911 TS.isoprene3NO34O.ringclose5.b.utm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72414254 Electronic state : 2-A Cartesian coordinates (Angs): C 1.779504 0.253786 1.321048 C 1.516072 -0.586958 0.284973 C 0.218089 -0.295650 -0.422220 C 0.498942 1.126377 -0.927312 O 1.322435 1.762814 0.014620 H 0.990551 0.659473 1.933283 H 2.790393 0.341994 1.697763 C 2.538364 -1.366452 -0.461019 H 0.989784 1.038498 -1.903952 H -0.425703 1.695368 -1.052109 H -0.022030 -0.997348 -1.216140 O -0.817111 -0.330913 0.576030 H 2.232151 -2.411873 -0.544331 H 3.507272 -1.322893 0.030001 H 2.643246 -0.985962 -1.481474 N -2.102238 -0.211982 0.076554 O -2.235122 -0.164981 -1.114696 O -2.932179 -0.181920 0.927579 Rotational constants (GHz): 2.5041800 0.8576800 0.8301500 Vibrational harmonic frequencies (cm-1): i569.4992 66.4201 92.6121 112.3574 137.4051 154.7982 179.7786 284.3253 312.5922 399.3388 471.2757 520.5371 627.7715 714.1760 742.4213 816.8109 819.7205 894.4004 913.3888 959.1627 982.7084 994.7964 1008.6771 1042.4846 1053.5497 1083.7237 1111.7211 1209.4372 1241.6346 1323.2245 1345.6022 1377.8745 1407.7277 1418.1343 1438.8286 1475.4259 1489.6397 1507.7200 1602.7371 1760.6131 3015.5941 3041.1420 3081.5418 3092.4075 3145.7579 3159.1033 3180.0166 3277.9073 Zero-point correction (Hartree): 0.136893 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------- TS.isoprene3NO34O.1-5HshiftCH3.dpp 4.049e+41 0.00 0.00 8.098e+41 39.4 TS.isoprene3NO34O.1-5HshiftCH3.umt 4.953e+41 0.41 0.41 4.950e+41 24.1 TS.isoprene3NO34O.1-5HshiftCH3.dtp 3.987e+41 0.39 0.39 4.134e+41 20.1 TS.isoprene3NO34O.1-5HshiftCH3.upp 3.854e+41 0.49 0.49 3.364e+41 16.4 TS.isoprene3NO34O.1-5HshiftCH3.dmm 3.994e+41 4.55 4.55 3.683e+38 0.0179 TS.isoprene3NO34O.1-5HshiftCH3.upt 8.025e+41 7.87 7.87 2.704e+36 0.000132 Total 2.055e+42 100 TS.isoprene3NO34O.1-5HshiftCH3.dmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.72518148 Electronic state : 2-A Cartesian coordinates (Angs): C 2.443976 0.920399 -0.022502 C 0.973367 1.018457 -0.126389 C 0.386712 -0.266289 -0.645008 C 0.866397 -1.431728 0.255294 O 2.249947 -1.515196 0.145050 H 2.630816 -0.285325 0.267913 H 2.960641 0.949151 -0.980574 H 2.906573 1.554266 0.727033 C 0.268389 2.090183 0.217568 H 0.803920 -0.468410 -1.634032 O -1.013386 -0.234309 -0.951502 H 0.545890 -1.298152 1.286268 H 0.446911 -2.362999 -0.140680 N -1.919519 -0.157742 0.096397 O -1.501750 -0.228408 1.215239 O -3.040674 -0.032278 -0.281081 H 0.761044 2.971726 0.604261 H -0.805303 2.139331 0.099592 Rotational constants (GHz): 2.3363100 0.9979000 0.8185700 Vibrational harmonic frequencies (cm-1): i1621.7224 53.3244 77.9753 131.8382 185.7766 224.0078 296.1856 319.0275 370.2379 426.4119 448.7571 483.1616 562.8135 638.5851 699.4635 711.7366 776.8806 817.0514 845.7409 925.7100 954.2203 974.6011 1007.7780 1041.5059 1068.2578 1089.7491 1099.1338 1147.0494 1205.0777 1262.0261 1303.6247 1311.1155 1370.2685 1385.0975 1422.6135 1440.2970 1472.1597 1495.8863 1568.1441 1725.9663 1764.0826 3039.3215 3086.4857 3101.1291 3131.3404 3177.0319 3191.2911 3261.8323 Zero-point correction (Hartree): 0.132343 TS.isoprene3NO34O.1-5HshiftCH3.dpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.95477415 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.85317122 T1 diagnostic: 0.028173 E(MP2/Aug-CC-pVTZ) (Hartree): -549.81334798 E(MP3/Aug-CC-pVTZ) (Hartree): -549.82785962 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.83136108 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.84133981 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.84033476 E(UHF/Aug-CC-pVTZ) (Hartree): -547.81961119 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73259115 Electronic state : 2-A Cartesian coordinates (Angs): C -2.164389 1.169275 0.536883 C -0.855527 0.969287 -0.096602 C -0.329411 -0.407564 0.186383 C -1.338112 -1.406339 -0.427744 O -2.584119 -1.233734 0.147307 H -2.707341 0.077451 0.305393 H -2.152559 1.149112 1.625139 H -2.768090 1.973877 0.130526 C -0.278061 1.811316 -0.951019 H -0.256226 -0.592315 1.257585 O 0.915615 -0.689225 -0.448580 H -1.345369 -1.277736 -1.515337 H -0.998739 -2.419872 -0.188527 N 2.032065 -0.158328 0.191055 O 1.865397 0.379535 1.245638 O 3.036350 -0.327088 -0.423342 H -0.732926 2.765732 -1.177292 H 0.663857 1.580294 -1.430467 Rotational constants (GHz): 2.3919600 0.9158200 0.7831900 Vibrational harmonic frequencies (cm-1): i1539.6975 68.0198 82.2061 107.5521 147.3550 232.9692 307.3649 334.1783 366.0870 440.6573 472.3423 490.9300 561.2731 652.7340 719.2599 737.6615 748.3829 818.9084 829.6146 938.8018 962.7838 975.5011 1019.5938 1056.0503 1059.6890 1097.8168 1125.3079 1143.7382 1191.2630 1262.9721 1296.9349 1307.7216 1359.1468 1379.5970 1430.0487 1442.9633 1475.3416 1492.6177 1598.4972 1714.7957 1769.1825 3021.4091 3070.1360 3105.4431 3117.1803 3173.6165 3194.9751 3261.6683 Zero-point correction (Hartree): 0.132503 TS.isoprene3NO34O.1-5HshiftCH3.dtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73191811 Electronic state : 2-A Cartesian coordinates (Angs): C -2.650789 0.199253 0.619096 C -1.413061 0.870929 0.196397 C -0.251350 -0.078804 0.226262 C -0.590859 -1.237060 -0.742560 O -1.751856 -1.875867 -0.348271 H -2.537035 -0.908736 0.061311 H -2.665475 -0.117569 1.660328 H -3.573068 0.676851 0.305425 C -1.348808 2.110893 -0.285724 H -0.093660 -0.479238 1.227318 O 0.917746 0.614509 -0.216294 H -0.649210 -0.825818 -1.757117 H 0.219429 -1.972197 -0.693674 N 2.126038 0.022217 0.118819 O 2.095672 -0.991753 0.755906 O 3.063604 0.629632 -0.287186 H -2.239976 2.721403 -0.338080 H -0.415399 2.546351 -0.611302 Rotational constants (GHz): 2.2873500 0.9225700 0.7234200 Vibrational harmonic frequencies (cm-1): i1584.5203 72.7542 87.5366 106.7580 147.8810 226.9807 287.3914 345.4474 388.4965 433.8049 460.6869 475.8348 560.7040 648.3885 709.2847 722.4593 758.4495 818.5295 854.6807 953.7695 967.8932 976.7181 1025.1796 1040.4029 1067.3483 1095.8118 1115.0278 1140.8855 1201.8272 1264.0961 1298.8524 1312.1124 1353.9642 1372.7621 1424.5568 1441.3251 1472.4284 1489.6057 1590.7758 1708.3751 1766.5349 3015.7116 3069.5423 3105.4304 3116.1797 3178.5786 3195.1669 3271.7117 Zero-point correction (Hartree): 0.132450 TS.isoprene3NO34O.1-5HshiftCH3.umt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73182056 Electronic state : 2-A Cartesian coordinates (Angs): C -1.465750 0.495876 1.409141 C -0.908522 0.994872 0.142926 C -0.325966 -0.094658 -0.709973 C -1.432610 -1.135441 -0.957297 O -2.021256 -1.584636 0.211821 H -2.021546 -0.540152 1.029017 H -0.733633 0.070742 2.092682 H -2.178576 1.150802 1.899499 C -1.034294 2.238150 -0.316141 H 0.054805 0.278672 -1.657369 O 0.716222 -0.814753 -0.022139 H -2.153611 -0.676079 -1.642903 H -0.975362 -2.003736 -1.445359 N 1.927139 -0.143944 0.054905 O 2.728593 -0.708767 0.728511 O 2.035457 0.883943 -0.551213 H -1.539380 3.000522 0.261705 H -0.611952 2.527751 -1.269377 Rotational constants (GHz): 1.9551500 1.0587500 0.8619200 Vibrational harmonic frequencies (cm-1): i1527.2801 66.4033 73.7567 102.1474 138.7137 240.0311 261.2366 335.7704 375.0549 429.2027 481.1046 531.8426 573.0670 656.8953 715.5143 723.8655 780.2323 821.1134 876.8436 942.6454 955.5886 970.9096 982.7014 1000.6929 1053.0698 1071.3014 1110.3346 1147.6961 1205.9024 1284.0658 1305.6853 1332.1977 1350.6230 1367.8262 1416.7848 1442.8096 1476.2483 1480.3075 1606.2042 1715.2257 1761.2905 3016.6086 3063.6588 3108.4229 3140.5350 3167.3464 3194.6924 3257.0995 Zero-point correction (Hartree): 0.132387 TS.isoprene3NO34O.1-5HshiftCH3.upp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.73176177 Electronic state : 2-A Cartesian coordinates (Angs): C 2.016139 0.126456 1.217036 C 1.599493 -0.672327 0.055613 C 0.291900 -0.224956 -0.530495 C 0.454412 1.258767 -0.918610 O 0.881304 2.033021 0.146081 H 1.700209 1.265518 0.832527 H 1.367577 0.037263 2.085496 H 3.072882 0.088481 1.460379 C 2.352044 -1.580907 -0.561950 H -0.001727 -0.818625 -1.392002 O -0.682188 -0.383886 0.521784 H 1.140930 1.293825 -1.772724 H -0.519197 1.646989 -1.235142 N -2.002494 -0.288864 0.124904 O -2.226068 -0.152419 -1.046510 O -2.768453 -0.371416 1.030050 H 3.337074 -1.832728 -0.192496 H 1.999020 -2.103268 -1.441173 Rotational constants (GHz): 2.1754500 0.9221700 0.8430300 Vibrational harmonic frequencies (cm-1): i1592.9724 68.6223 85.6604 116.5528 160.2626 197.2405 266.6055 337.7188 398.6247 440.5008 472.6128 530.1847 572.7219 651.0368 716.2159 756.0232 779.4581 819.9719 883.3962 898.3865 965.0567 968.9646 984.4782 1017.0519 1057.3135 1078.6311 1104.0361 1135.3630 1198.5083 1275.6163 1298.2954 1326.7446 1354.3113 1360.3001 1416.5127 1444.7640 1477.4944 1485.2377 1593.7285 1714.3787 1760.2311 3018.4200 3069.4933 3113.3323 3146.0212 3168.7129 3199.0584 3257.4602 Zero-point correction (Hartree): 0.132456 TS.isoprene3NO34O.1-5HshiftCH3.upt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.71950040 Electronic state : 2-A Cartesian coordinates (Angs): C 1.736752 -0.144472 1.192468 C 1.226824 -0.808096 -0.044990 C 0.398534 0.040056 -0.993742 C 0.783933 1.513744 -0.882223 O 0.815769 1.987400 0.423134 H 1.401724 1.052389 1.050417 H 1.213858 -0.413171 2.104911 H 2.818213 -0.158930 1.300944 C 1.536605 -2.053032 -0.383802 H 0.598562 -0.281593 -2.014990 O -1.038360 -0.172223 -0.972354 H 1.754617 1.627895 -1.382015 H 0.046255 2.112793 -1.426035 N -1.704009 -0.187571 0.238403 O -2.882190 -0.302947 0.109386 O -1.060091 -0.105513 1.241987 H 2.153177 -2.673143 0.253462 H 1.164741 -2.496162 -1.299005 Rotational constants (GHz): 1.8405500 1.1689900 0.9997400 Vibrational harmonic frequencies (cm-1): i1585.1199 41.2258 55.1288 106.8755 161.1023 223.3186 281.1861 334.7759 379.2624 398.7648 462.3027 505.9242 597.8711 635.2108 718.1290 746.4021 768.0926 812.9797 852.9714 932.2516 944.7821 978.4120 983.1323 1017.5359 1062.9913 1080.8633 1107.9754 1153.3876 1224.9021 1239.7319 1292.7796 1317.6412 1376.1878 1384.5994 1420.0923 1438.2219 1464.3241 1475.4491 1542.8405 1731.1780 1764.0859 3007.6931 3065.9161 3113.7857 3115.4521 3161.9881 3194.9088 3248.2052 Zero-point correction (Hartree): 0.131958 ################################################################################# M06-2X-D3/aug-cc-pVTZ minima ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- isoprene1NO34OOZ.plmpt 2.154e+43 0.00 0.00 4.307e+43 100 Total 4.307e+43 100 isoprene1NO34OOZ.plmpt ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04908655 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93913906 T1 diagnostic: 0.024711 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90363188 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91514890 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91140687 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92074042 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68760642 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67847554 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91986215 Electronic state : 2-A Cartesian coordinates (Angs): O 2.724550 -0.556527 1.207113 O 3.045979 -0.733269 -0.033877 C 1.870049 -0.711368 -0.898707 C 1.253791 0.646174 -0.948641 C 0.291270 1.088131 -0.144307 C -0.280659 0.267996 0.977950 O -1.720102 0.192995 0.894920 N -2.188454 -0.692565 -0.057283 O -3.369420 -0.650551 -0.195480 O -1.387232 -1.390321 -0.615195 H 2.264258 -1.006908 -1.867617 H 1.189168 -1.476370 -0.534956 H 1.650495 1.323935 -1.695692 C -0.276445 2.471234 -0.266766 H 0.138228 -0.726900 1.059358 H -0.134376 0.783675 1.926688 H 0.192951 3.018338 -1.080501 H -0.127934 3.026652 0.661605 H -1.351858 2.433919 -0.444921 Rotational constants (GHz): 1.8223600 0.6666300 0.5896500 Vibrational harmonic frequencies (cm-1): 39.0054 62.1579 87.6003 89.1736 98.1687 141.0884 186.0996 255.8340 280.9632 348.4549 406.0292 431.9850 502.3821 525.0065 605.7458 675.5225 709.2122 817.1959 824.1981 866.5466 926.2650 933.3562 977.7088 1004.8396 1042.2851 1069.5211 1094.7379 1132.1251 1225.2867 1254.4926 1289.3120 1310.7187 1350.5787 1384.5477 1399.1185 1419.0035 1424.4103 1475.6178 1485.9499 1494.2824 1519.0631 1757.5889 1768.4064 3059.7482 3111.5674 3116.5520 3120.0919 3159.3782 3171.3022 3187.3580 3207.4309 Zero-point correction (Hartree): 0.143126 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- isoprene1NO34OOE.pmcpc 4.358e+43 0.00 0.00 8.715e+43 100 Total 8.715e+43 100 isoprene1NO34OOE.pmcpc ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04721226 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93757968 T1 diagnostic: 0.024973 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90093869 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91338098 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.90919318 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.91934559 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68760564 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67797425 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91824605 Electronic state : 2-A Cartesian coordinates (Angs): O 3.462168 -0.090617 -0.659309 O 3.009041 -1.198967 -0.164856 C 1.939236 -0.950287 0.792389 C 0.701540 -0.478234 0.108441 C 0.329960 0.792497 0.000458 C -0.935613 1.172990 -0.720444 O -1.793290 0.072001 -1.018573 N -2.499948 -0.409299 0.077243 O -2.450805 0.221647 1.092891 O -3.087140 -1.416657 -0.158391 H 1.790971 -1.918165 1.265852 H 2.326499 -0.242619 1.520192 H 0.087912 -1.247666 -0.345145 C 1.068259 1.986465 0.522446 H -1.483791 1.930247 -0.161167 H -0.701629 1.575308 -1.706820 H 2.065091 1.742471 0.872908 H 0.500965 2.454887 1.329645 H 1.173528 2.730783 -0.269996 Rotational constants (GHz): 2.0917500 0.5690900 0.5109000 Vibrational harmonic frequencies (cm-1): 37.6130 58.2329 69.2370 74.4182 87.7390 138.6190 163.5156 235.7241 324.7630 363.7035 380.5169 420.7439 462.6472 552.1456 600.3867 672.0427 712.2610 800.4098 821.6317 885.6565 922.0201 936.0415 986.5505 999.4128 1036.9047 1079.4486 1112.3712 1134.5242 1224.9445 1251.3071 1297.1359 1311.4136 1355.6144 1378.6710 1398.6020 1417.9594 1439.7832 1477.7312 1480.3404 1486.9764 1513.7202 1767.4705 1776.7336 3056.7903 3089.7083 3105.9960 3114.5577 3134.8326 3167.3050 3188.4334 3191.6734 Zero-point correction (Hartree): 0.142834 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------- isoprene1NO32OO.ctmmt 6.638e+42 0.00 0.00 1.328e+43 100 Total 1.328e+43 100 isoprene1NO32OO.ctmmt ~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.04991805 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.93936816 T1 diagnostic: 0.023567 E(MP2/Aug-CC-pVTZ) (Hartree): -624.90638187 E(MP3/Aug-CC-pVTZ) (Hartree): -624.91593605 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.91297750 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.92060274 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.68288912 E(UHF/Aug-CC-pVTZ) (Hartree): -622.67498335 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.91876722 Electronic state : 2-A Cartesian coordinates (Angs): C 0.015078 2.080879 -0.880945 C 0.355429 1.475326 0.244743 C 1.080855 0.164034 0.336485 O 1.685630 -0.051249 -0.982052 O 2.321608 -1.175471 -1.061120 C 2.184867 0.191372 1.380626 C 0.134648 -1.001482 0.617290 O -0.946311 -1.045952 -0.312613 N -2.081307 -0.330523 0.053563 O -2.878828 -0.256942 -0.823002 O -2.141037 0.097031 1.171042 H -0.518635 3.020551 -0.856630 H 0.258054 1.667399 -1.849682 H 0.089638 1.905684 1.203570 H 1.760008 0.422661 2.356412 H 2.910856 0.960611 1.124070 H 2.687569 -0.772687 1.427842 H 0.665078 -1.937286 0.455693 H -0.237182 -0.953391 1.636544 Rotational constants (GHz): 1.8126200 0.8044000 0.7643100 Vibrational harmonic frequencies (cm-1): 50.2843 60.6124 100.6070 112.2945 136.8381 220.3947 228.3622 253.2970 266.9102 325.5058 337.0440 442.1164 483.7080 501.1463 570.3495 654.7035 689.8001 716.6444 780.7968 811.6682 869.9172 921.6199 950.5603 1001.0811 1004.4929 1035.3504 1042.5137 1098.7583 1169.2645 1199.7375 1260.0357 1300.6655 1333.8547 1343.4022 1369.9938 1406.3805 1416.6243 1459.4327 1477.6602 1492.0248 1502.6743 1737.8917 1770.1040 3077.0206 3122.9692 3155.8976 3163.8460 3178.6167 3183.2422 3189.4440 3269.6244 Zero-point correction (Hartree): 0.141811 /home/luc/quantum/isopreneNO3/M06TZ ################################################################################# trans-1-NO3-isoprene ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------- isoprene1NO3.thmt 1.175e+42 0.00 0.00 2.351e+42 41.3 isoprene1NO3.tltt 1.617e+42 0.31 0.31 1.903e+42 33.4 isoprene1NO3.tcmt 1.634e+42 0.89 0.89 7.239e+41 12.7 isoprene1NO3.tppt 7.236e+41 0.91 0.91 3.119e+41 5.47 isoprene1NO3.thpt 1.302e+42 1.41 1.41 2.416e+41 4.24 isoprene1NO3.tctt 1.004e+42 1.47 1.47 1.670e+41 2.93 Total 5.697e+42 100 isoprene1NO3.tcmt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55745971 Electronic state : 2-A Cartesian coordinates (Angs): C 2.279988 1.767620 0.057529 C 1.225170 0.977132 -0.325619 C 1.175539 -0.400149 -0.177965 H 3.166052 1.353170 0.516637 H 2.249570 2.836787 -0.083665 H 0.366042 1.464802 -0.772913 C -0.018389 -1.198379 -0.594872 C 2.303702 -1.189688 0.402029 H 2.389518 -1.012515 1.477875 H 3.256471 -0.912390 -0.050326 H 2.159051 -2.259812 0.255270 O -1.169625 -0.407451 -0.904955 H 0.162882 -1.726053 -1.534930 H -0.275651 -1.939554 0.162715 N -1.819815 0.111571 0.206740 O -2.681055 0.881792 -0.079072 O -1.465732 -0.264923 1.285969 Rotational constants (GHz): 2.7924000 1.0818500 0.9343200 Vibrational harmonic frequencies (cm-1): 37.1466 61.0909 66.2071 87.8745 207.5654 241.2024 315.3778 348.8174 361.4434 414.2411 564.7197 586.8646 670.7000 713.9189 788.5812 820.6787 833.8901 916.0586 944.1983 988.6010 1005.5080 1042.6876 1044.1528 1097.1385 1199.6659 1256.2353 1295.6191 1347.5645 1385.2958 1408.8875 1432.1954 1459.3645 1478.6787 1485.4203 1503.2581 1530.8894 1765.3669 3042.7184 3059.7914 3101.3686 3106.8986 3131.6356 3176.6967 3181.2564 3275.9893 Zero-point correction (Hartree): 0.131640 isoprene1NO3.tctt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55654939 Electronic state : 2-A Cartesian coordinates (Angs): C 3.111711 -1.340732 0.000016 C 1.793280 -0.953790 -0.000469 C 1.369379 0.365314 -0.000258 H 3.918704 -0.621854 0.000681 H 3.380632 -2.385655 -0.000175 H 1.035478 -1.726396 -0.000938 C -0.067334 0.767119 -0.000223 C 2.329619 1.513076 0.000356 H 2.979662 1.481643 -0.876786 H 2.975427 1.484208 0.880765 H 1.809829 2.470511 -0.002252 O -0.884861 -0.408937 0.000351 H -0.305005 1.370464 0.880434 H -0.305288 1.369784 -0.881268 N -2.240621 -0.154052 0.000038 O -2.903097 -1.142789 0.000386 O -2.590169 0.992944 -0.000395 Rotational constants (GHz): 3.7486500 0.8175700 0.6767900 Vibrational harmonic frequencies (cm-1): 45.9707 70.5409 111.9371 129.2482 154.0947 221.5143 260.8786 328.4838 352.4670 363.7663 578.3346 585.0882 639.0999 748.9327 822.3437 830.7853 832.6534 936.5192 966.6282 997.8834 1002.5021 1044.2399 1052.0396 1103.9443 1193.2790 1257.4201 1267.2485 1356.1429 1380.5881 1413.1512 1437.2124 1462.0829 1483.2617 1500.4703 1508.1129 1530.7760 1759.7285 3042.4229 3046.7890 3077.4228 3098.2426 3133.1896 3181.1331 3204.6959 3276.1454 Zero-point correction (Hartree): 0.131654 isoprene1NO3.thmt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55909417 Electronic state : 2-A Cartesian coordinates (Angs): C -2.986705 -0.975941 -0.429628 C -1.852313 -0.758205 0.304506 C -1.086236 0.402307 0.258518 H -3.372183 -0.231451 -1.111899 H -3.530914 -1.904357 -0.350082 H -1.514203 -1.544452 0.970989 C 0.083482 0.556828 1.166820 C -1.412853 1.541554 -0.653564 H -2.373698 1.992137 -0.389534 H -1.491548 1.207841 -1.689816 H -0.649129 2.315426 -0.607900 O 1.317765 0.795335 0.441919 H 0.014336 1.471470 1.757826 H 0.211932 -0.295055 1.829060 N 1.840607 -0.324624 -0.177866 O 2.771343 -0.079621 -0.879351 O 1.329506 -1.383020 0.056994 Rotational constants (GHz): 3.0151200 1.0109000 0.9016400 Vibrational harmonic frequencies (cm-1): 45.6160 61.0633 78.5973 92.9683 193.9627 250.7424 279.0259 335.8868 418.1155 425.7518 561.4004 592.8405 661.0033 705.7888 799.6467 822.0546 855.9401 921.9727 960.3069 986.5211 993.3296 1018.9846 1042.8154 1063.6156 1211.5805 1263.0281 1289.6865 1364.4932 1385.1359 1407.4710 1428.8322 1444.0460 1480.5439 1487.3901 1501.7408 1534.3705 1757.2467 3042.9767 3084.2020 3096.5304 3144.9386 3157.5596 3173.7411 3179.4356 3273.5050 Zero-point correction (Hartree): 0.131852 isoprene1NO3.thpt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55693946 Electronic state : 2-A Cartesian coordinates (Angs): C -3.577734 0.052086 -0.407535 C -2.426408 -0.576459 0.002388 C -1.181241 0.004162 0.197932 H -3.615310 1.108089 -0.627522 H -4.493111 -0.507032 -0.524165 H -2.495231 -1.641724 0.199956 C -0.061714 -0.849135 0.693293 C -0.875628 1.443721 -0.048257 H -1.758019 2.009543 -0.330880 H -0.141419 1.551370 -0.851799 H -0.434241 1.901878 0.838982 O 1.022544 -0.922102 -0.270571 H 0.345945 -0.493680 1.638102 H -0.367907 -1.887102 0.797968 N 2.051793 -0.017098 -0.101933 O 2.875292 -0.089239 -0.958896 O 2.018800 0.715353 0.847712 Rotational constants (GHz): 4.2437000 0.8332500 0.7852800 Vibrational harmonic frequencies (cm-1): 27.3205 62.0417 91.5349 129.3084 189.2997 252.8756 275.5158 336.6715 398.3666 446.8400 551.5117 588.0314 668.9063 692.8389 791.2545 816.5146 830.2739 923.2411 957.9206 993.0824 998.1790 1023.9820 1038.4275 1063.7754 1204.2204 1261.6149 1296.0229 1365.6611 1384.8212 1409.7627 1428.5380 1451.8302 1475.2520 1488.6606 1505.6514 1528.9180 1754.0886 3048.4849 3097.4132 3103.4875 3157.7159 3163.8263 3170.9551 3189.7531 3280.8150 Zero-point correction (Hartree): 0.131941 isoprene1NO3.tltt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55843757 Electronic state : 2-A Cartesian coordinates (Angs): C 3.602610 -0.429949 -0.515607 C 2.311290 -0.797947 -0.241242 C 1.329475 0.054740 0.249248 H 3.947301 0.583276 -0.365793 H 4.315433 -1.145274 -0.895710 H 2.028578 -1.830492 -0.416582 C -0.031412 -0.471710 0.536415 C 1.588397 1.503010 0.514016 H 1.826812 2.033076 -0.410836 H 2.437445 1.633562 1.188618 H 0.719356 1.985408 0.956547 O -0.933005 0.241976 -0.350733 H -0.114839 -1.539083 0.343833 H -0.340798 -0.265393 1.562716 N -2.267028 -0.042207 -0.149044 O -2.995368 0.575644 -0.860740 O -2.540658 -0.856181 0.689415 Rotational constants (GHz): 4.3905200 0.7326400 0.6948700 Vibrational harmonic frequencies (cm-1): 46.3559 61.2077 66.0691 117.1764 156.6472 250.5118 257.6778 303.5081 382.2789 401.8377 561.2656 596.0651 633.9061 741.8810 822.0743 831.0473 850.3357 955.1212 968.1085 989.0137 997.7257 1023.7748 1042.9774 1065.9245 1205.4253 1257.0628 1270.1213 1366.2002 1382.4892 1414.2955 1432.7202 1447.6082 1480.4788 1499.4964 1504.8707 1533.1347 1752.5930 3047.4099 3071.3989 3097.6946 3144.6936 3146.3655 3172.1067 3182.1220 3277.0945 Zero-point correction (Hartree): 0.131696 isoprene1NO3.tppt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55790076 Electronic state : 2-A Cartesian coordinates (Angs): C -2.844462 -0.998535 -0.722567 C -1.784651 -0.891498 0.130301 C -1.088045 0.290205 0.398867 H -3.221970 -0.144561 -1.267287 H -3.336515 -1.945653 -0.882890 H -1.442451 -1.789925 0.634694 C 0.086132 0.221671 1.320978 C -1.471910 1.590987 -0.225349 H -2.516103 1.835065 -0.017712 H -1.360951 1.547739 -1.312156 H -0.845966 2.403934 0.134510 O 1.162567 -0.613588 0.816236 H 0.485190 1.205232 1.555051 H -0.155131 -0.303460 2.244923 N 1.811676 -0.092598 -0.281823 O 2.632470 -0.824151 -0.738363 O 1.496186 1.008092 -0.644092 Rotational constants (GHz): 2.8736400 1.0296900 0.9557100 Vibrational harmonic frequencies (cm-1): 38.0850 73.2551 100.6291 141.6574 186.1783 232.8335 298.8763 329.3978 410.6554 428.8274 558.6656 604.0875 663.7972 721.1039 794.9921 822.7410 872.0175 927.9711 963.0341 992.8757 998.0337 1025.0516 1028.3147 1059.4191 1227.0712 1261.9519 1288.4535 1354.3509 1387.5341 1413.9388 1427.1998 1435.2175 1478.7141 1489.6853 1498.7800 1542.1031 1752.7421 3044.1222 3092.2104 3095.0024 3151.0911 3157.1579 3163.3666 3180.3159 3274.6049 Zero-point correction (Hartree): 0.132107 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- TS.isoprene1NO3.introt.dlpt 7.924e+41 0.00 0.00 7.924e+41 24.1 TS.isoprene1NO3.introt.dppt 8.502e+41 0.06 0.06 7.740e+41 23.5 TS.isoprene1NO3.introt.dmtt 1.696e+42 0.68 0.68 5.404e+41 16.4 TS.isoprene1NO3.introt.uctm 1.539e+42 0.81 0.81 3.913e+41 11.9 TS.isoprene1NO3.introt.dhmt 9.186e+41 0.56 0.56 3.596e+41 10.9 TS.isoprene1NO3.introt.uppt 6.464e+41 0.37 0.37 3.482e+41 10.6 TS.isoprene1NO3.introt.umpt 6.504e+41 1.23 1.23 8.180e+40 2.49 Total 3.288e+42 100 TS.isoprene1NO3.introt.dhmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53606797 Electronic state : 2-A Cartesian coordinates (Angs): C -2.315282 -1.536941 -0.308459 C -2.215140 -0.367351 0.307110 C -1.109251 0.580822 0.093985 H -1.554510 -1.868881 -1.003937 H -3.152715 -2.197000 -0.126512 H -2.996925 -0.076050 1.009291 C -0.034722 0.686848 1.117122 C -1.218301 1.631677 -0.958957 H -0.274444 2.157347 -1.098163 H -1.982940 2.374070 -0.698781 H -1.519838 1.194037 -1.911472 O 1.284934 0.790397 0.522915 H -0.074048 1.627366 1.674092 H -0.052383 -0.147333 1.814161 N 1.729730 -0.371726 -0.075653 O 1.065842 -1.360794 0.062460 O 2.756208 -0.233578 -0.664615 Rotational constants (GHz): 2.6548200 1.1377400 0.9579300 Vibrational harmonic frequencies (cm-1): i142.4430 43.6124 65.7698 77.5053 98.3923 194.9512 247.1923 273.3436 370.0915 431.4395 470.0325 639.3511 691.0606 709.1463 787.2780 822.3742 918.2462 949.6928 980.0924 993.0741 996.5254 1017.1681 1031.9037 1077.2450 1254.3083 1271.6079 1308.0834 1331.5495 1373.3910 1400.3060 1426.5691 1456.7769 1476.5488 1482.2099 1490.3045 1715.4492 1753.0416 3009.8425 3052.7868 3089.4339 3099.3114 3138.8542 3148.1857 3162.6633 3250.6268 Zero-point correction (Hartree): 0.131171 TS.isoprene1NO3.introt.dlpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53700611 Electronic state : 2-A Cartesian coordinates (Angs): C 3.150709 -0.834478 0.108412 C 1.921894 -0.633345 -0.346528 C 1.065949 0.492763 0.060023 H 3.602206 -0.159699 0.825707 H 3.741809 -1.677314 -0.223231 H 1.499220 -1.332969 -1.066937 C 0.096739 0.321210 1.172452 C 0.946050 1.695889 -0.812339 H 0.327654 1.487102 -1.694238 H 1.923824 2.008281 -1.179492 H 0.478683 2.526302 -0.282848 O -1.285004 0.566141 0.774856 H 0.168090 -0.660653 1.633467 H 0.212655 1.094537 1.934799 N -1.802155 -0.371546 -0.089104 O -1.116717 -1.320471 -0.358848 O -2.901666 -0.112793 -0.467961 Rotational constants (GHz): 3.1598600 1.0090100 0.9137900 Vibrational harmonic frequencies (cm-1): i142.0813 37.1059 70.0697 92.7518 116.0884 182.3535 261.8840 274.2856 361.6874 376.1616 523.2428 644.5600 701.6318 714.1308 769.1588 825.1766 923.4230 962.0874 979.3085 982.7440 985.7537 1017.7814 1028.9985 1061.3705 1247.9959 1280.6668 1309.6426 1327.7020 1366.4430 1404.5036 1418.8515 1455.9908 1473.1460 1482.4185 1493.2445 1716.9786 1748.5219 3011.6206 3073.5439 3088.4704 3113.2733 3135.7158 3153.1986 3159.4285 3247.7070 Zero-point correction (Hartree): 0.131224 TS.isoprene1NO3.introt.dmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53586198 Electronic state : 2-A Cartesian coordinates (Angs): C 3.196835 -1.277374 -0.054627 C 2.186629 -0.585449 -0.561336 C 1.383423 0.385135 0.203012 H 3.491500 -1.162076 0.981447 H 3.757915 -1.977955 -0.657810 H 1.920147 -0.725270 -1.609132 C 0.056066 -0.035823 0.714743 C 1.685079 1.839476 0.078318 H 1.377347 2.219146 -0.903541 H 2.755556 2.024014 0.169441 H 1.156287 2.421601 0.832779 O -0.883196 0.167660 -0.388764 H 0.032530 -1.087445 0.992028 H -0.274314 0.576447 1.552913 N -2.188408 -0.160339 -0.091240 O -2.420245 -0.565450 1.014550 O -2.939848 0.007554 -1.000799 Rotational constants (GHz): 3.3955300 0.7863200 0.7403000 Vibrational harmonic frequencies (cm-1): i138.1676 29.1059 62.2188 94.7373 120.4707 136.4686 235.9422 268.8106 338.9793 373.4816 536.9909 600.9846 700.9694 742.7434 797.3176 822.1545 950.3652 971.0261 978.5402 986.3759 990.4032 1001.6803 1025.3790 1070.2691 1227.2848 1279.5547 1306.7531 1331.1832 1363.5711 1403.4123 1425.5244 1455.1116 1474.6623 1488.9098 1506.4020 1718.3306 1749.9114 3015.5705 3090.4000 3092.3187 3106.5750 3137.0001 3153.4639 3160.9741 3249.9124 Zero-point correction (Hartree): 0.131159 TS.isoprene1NO3.introt.dppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53689357 Electronic state : 2-A Cartesian coordinates (Angs): C 1.682845 1.804703 -0.589286 C 1.997899 0.786292 0.198572 C 1.238596 -0.475081 0.257030 H 0.823288 1.761192 -1.247970 H 2.270460 2.712647 -0.600423 H 2.869763 0.871862 0.846957 C 0.136156 -0.589185 1.242699 C 1.578920 -1.585602 -0.674423 H 2.641439 -1.836835 -0.616459 H 1.384215 -1.290470 -1.710446 H 0.992171 -2.478269 -0.465937 O -0.962383 0.337907 0.985401 H -0.265500 -1.598235 1.296560 H 0.435705 -0.255818 2.237248 N -1.684859 0.055658 -0.149372 O -2.503707 0.881722 -0.409293 O -1.429413 -0.959934 -0.738793 Rotational constants (GHz): 2.4375000 1.2296200 1.0545300 Vibrational harmonic frequencies (cm-1): i151.3045 37.8758 67.1412 85.7447 121.8431 158.6833 233.8313 305.1253 372.1689 426.6123 493.3061 633.6472 684.3471 718.3339 775.9139 823.2987 920.0095 960.8432 982.2273 986.5085 992.3411 1008.8589 1018.3069 1059.6403 1247.4521 1286.1906 1314.7814 1337.5221 1365.5374 1410.3922 1416.7958 1457.5386 1464.8580 1481.7728 1489.7624 1712.7091 1745.8870 3028.3740 3074.0324 3083.6973 3107.1081 3142.1467 3151.4138 3158.0414 3247.3967 Zero-point correction (Hartree): 0.131200 TS.isoprene1NO3.introt.uctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53562977 Electronic state : 2-A Cartesian coordinates (Angs): C 2.287106 1.729616 0.086601 C 2.265699 0.598620 -0.605232 C 1.463968 -0.579196 -0.224500 H 1.695115 1.848001 0.986001 H 2.890095 2.570316 -0.228881 H 2.868975 0.518457 -1.508157 C 0.051961 -0.653658 -0.666462 C 1.963850 -1.500638 0.833426 H 1.878448 -1.035080 1.822515 H 3.020081 -1.729948 0.686792 H 1.397952 -2.431722 0.856313 O -0.719295 0.081535 0.337547 H -0.108881 -0.174637 -1.630252 H -0.324297 -1.675503 -0.693508 N -2.071002 0.147068 0.079004 O -2.474151 -0.397392 -0.912084 O -2.683551 0.754879 0.901180 Rotational constants (GHz): 2.9789800 0.8885500 0.8114100 Vibrational harmonic frequencies (cm-1): i156.3979 38.2027 61.1192 76.7437 116.9540 140.5407 235.4706 249.2346 346.5182 418.5207 504.9192 602.2622 694.3738 732.6239 801.4998 822.2494 950.1223 962.1184 976.1264 990.6021 995.7599 1010.2218 1021.6907 1068.9397 1230.2123 1281.5367 1315.0438 1333.7107 1366.3804 1402.6666 1428.3589 1455.1458 1473.5613 1486.8798 1504.1238 1708.2537 1748.7491 3016.8071 3087.8770 3090.2552 3120.6022 3133.6552 3150.2294 3162.4594 3250.6383 Zero-point correction (Hartree): 0.131140 TS.isoprene1NO3.introt.umpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53501854 Electronic state : 2-A Cartesian coordinates (Angs): C -0.916928 2.131603 -0.371585 C -1.055631 1.094452 0.442447 C -1.403468 -0.260610 -0.017544 H -1.046097 2.022644 -1.441530 H -0.665271 3.113518 0.005518 H -0.893830 1.233648 1.511146 C -0.341431 -1.304740 -0.081553 C -2.828806 -0.698185 -0.020091 H -3.467199 0.081718 -0.435775 H -3.194355 -0.896310 0.995486 H -2.966583 -1.611532 -0.599675 O 0.847342 -0.828488 -0.743958 H -0.059308 -1.700878 0.897175 H -0.656204 -2.135058 -0.712292 N 1.735860 -0.143652 0.062593 O 1.528459 -0.126703 1.243883 O 2.633625 0.345528 -0.545957 Rotational constants (GHz): 2.7239600 1.1776800 0.9811100 Vibrational harmonic frequencies (cm-1): i115.0402 40.5908 72.6143 105.7197 118.3453 155.6134 242.1854 298.1727 377.9549 436.9967 461.4407 654.5933 688.8089 711.4641 774.6711 814.8273 924.9770 951.9319 982.3525 986.2940 1000.6733 1020.9693 1056.1230 1067.0202 1233.4350 1282.3858 1313.4602 1320.0173 1371.3420 1406.9205 1420.1392 1454.5062 1472.2186 1478.8325 1493.3083 1714.2170 1757.8409 3005.8169 3056.5022 3085.4243 3108.2639 3123.4383 3131.2062 3162.1834 3251.3862 Zero-point correction (Hartree): 0.131193 TS.isoprene1NO3.introt.uppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53655124 Electronic state : 2-A Cartesian coordinates (Angs): C -3.081017 -1.008415 -0.226854 C -1.865286 -0.607228 -0.570331 C -1.095230 0.407556 0.172761 H -3.581750 -0.599079 0.642641 H -3.612268 -1.754926 -0.801438 H -1.396822 -1.040924 -1.453166 C -0.114088 -0.060296 1.181769 C -1.176231 1.835671 -0.243072 H -2.215670 2.170652 -0.266007 H -0.778700 1.973407 -1.254586 H -0.605174 2.479608 0.422886 O 0.962895 -0.870532 0.611117 H 0.328322 0.760241 1.741227 H -0.556219 -0.785647 1.864809 N 1.873366 -0.161458 -0.136585 O 1.751854 1.033085 -0.182377 O 2.697229 -0.847159 -0.656978 Rotational constants (GHz): 3.0038000 1.0166700 0.8863300 Vibrational harmonic frequencies (cm-1): i136.7139 39.6997 70.1041 114.4080 124.3549 172.6207 222.5509 303.7643 376.7840 404.9201 529.1771 632.9373 690.0578 721.8847 764.8043 823.9886 917.9611 959.8146 982.7233 984.8164 986.9445 1002.7044 1024.4360 1069.8132 1245.1282 1290.5422 1315.6185 1333.7518 1364.0901 1409.1268 1414.7286 1455.5566 1464.2239 1481.6810 1489.0717 1713.9380 1747.5180 3024.8752 3079.8234 3090.9978 3112.2871 3144.0392 3155.2125 3157.7790 3246.0586 Zero-point correction (Hartree): 0.131353 ################################################################################# cis-1-NO3-isoprene ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------- isoprene1NO3.cttt 4.237e+42 0.55 0.55 3.361e+42 52.4 isoprene1NO3.clpt 9.182e+41 0.20 0.20 1.321e+42 20.6 isoprene1NO3.ctpt 8.383e+41 0.39 0.39 8.748e+41 13.7 isoprene1NO3.cppt 4.261e+41 0.00 0.00 8.522e+41 13.3 Total 6.409e+42 100 isoprene1NO3.clpt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55768993 Electronic state : 2-A Cartesian coordinates (Angs): C 2.084983 -1.744387 0.031681 C 2.074101 -0.430452 -0.368284 C 1.209721 0.574349 0.045561 H 1.357319 -2.151548 0.717143 H 2.820119 -2.427038 -0.365468 H 2.821569 -0.134430 -1.097481 C 0.192722 0.365727 1.117085 C 1.278040 1.954550 -0.521975 H 0.324087 2.244662 -0.968897 H 2.050425 2.032228 -1.283761 H 1.488658 2.689601 0.260884 O -1.150036 0.674593 0.665864 H 0.207531 -0.630396 1.545380 H 0.316446 1.100098 1.914769 N -1.720272 -0.295957 -0.136449 O -1.140072 -1.338267 -0.250686 O -2.757598 0.042400 -0.614159 Rotational constants (GHz): 2.5154500 1.2181100 0.9603200 Vibrational harmonic frequencies (cm-1): 35.3413 69.3782 91.0345 122.2753 211.3578 239.4225 270.8108 323.2826 419.3893 470.4341 527.9270 571.8470 663.4667 704.7518 792.7654 821.7074 835.1431 920.5352 954.4815 991.7057 1001.1840 1029.3144 1041.7340 1079.1136 1203.9264 1247.5714 1298.7371 1346.9429 1389.1334 1416.3988 1425.4257 1455.3447 1473.6289 1487.2038 1504.8402 1532.0733 1757.1114 3036.1122 3084.3024 3087.8684 3148.7997 3162.9946 3179.4625 3191.1467 3281.0352 Zero-point correction (Hartree): 0.131902 isoprene1NO3.cppt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55826615 Electronic state : 2-A Cartesian coordinates (Angs): C 1.612385 2.006996 -0.229417 C 1.869801 0.689502 -0.507971 C 1.274497 -0.413262 0.097654 H 0.874297 2.308909 0.499266 H 2.143710 2.790389 -0.747675 H 2.610993 0.474162 -1.270421 C 0.251513 -0.232527 1.175153 C 1.663408 -1.812647 -0.241916 H 2.426573 -1.834703 -1.016783 H 0.795679 -2.380595 -0.584518 H 2.057760 -2.335306 0.634816 O -0.892463 0.564063 0.782414 H -0.100159 -1.189489 1.554507 H 0.640374 0.362227 2.003257 N -1.708042 -0.032342 -0.154222 O -2.584373 0.676827 -0.536394 O -1.463484 -1.165587 -0.465259 Rotational constants (GHz): 2.4085800 1.2831700 1.0030800 Vibrational harmonic frequencies (cm-1): 47.4837 75.7425 129.0471 142.6966 219.9261 226.9371 308.6044 324.7629 372.5716 442.7109 549.6152 590.5383 665.2440 718.2359 805.5225 823.5096 857.9063 927.6041 960.3489 990.2572 993.9404 1037.1978 1053.2118 1070.2889 1208.5547 1245.0523 1309.2065 1368.9542 1373.5495 1407.5208 1417.1449 1460.7120 1476.6051 1489.1793 1499.7451 1538.2048 1755.0732 3037.0143 3083.7648 3090.1530 3144.4813 3149.1455 3169.3392 3181.7785 3275.3552 Zero-point correction (Hartree): 0.132167 isoprene1NO3.ctpt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55744027 Electronic state : 2-A Cartesian coordinates (Angs): C 2.994421 -1.019744 -0.131504 C 2.358420 0.180030 -0.331737 C 1.087305 0.525276 0.107244 H 2.539891 -1.838222 0.407828 H 3.988022 -1.185254 -0.518137 H 2.898858 0.945767 -0.877795 C 0.285503 -0.455377 0.905086 C 0.504891 1.878395 -0.125655 H -0.375192 1.834264 -0.773995 H 1.233397 2.532488 -0.598932 H 0.177172 2.336930 0.810497 O -1.108740 -0.115114 0.980984 H 0.387853 -1.470847 0.526926 H 0.574261 -0.442950 1.958722 N -1.807903 -0.318754 -0.194829 O -2.941429 0.040612 -0.133103 O -1.218854 -0.817046 -1.111870 Rotational constants (GHz): 3.3395900 0.9972800 0.9198400 Vibrational harmonic frequencies (cm-1): 24.1993 73.6491 107.3171 168.5125 226.1299 231.3396 294.6838 326.5987 363.8649 465.0719 528.6855 584.4164 669.3333 718.6145 786.6452 824.3402 826.8705 918.8146 947.0996 987.7328 998.5499 1044.4811 1052.0180 1103.5419 1210.3580 1263.0839 1298.6589 1331.4164 1391.2630 1419.0673 1424.7524 1452.5649 1475.3002 1480.4701 1502.1661 1536.9484 1759.1914 3039.2785 3069.8698 3084.4257 3131.9830 3151.6437 3169.3516 3183.1792 3274.1546 Zero-point correction (Hartree): 0.131955 isoprene1NO3.cttt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55703939 Electronic state : 2-A Cartesian coordinates (Angs): C -2.447872 -1.773292 -0.256158 C -2.485805 -0.401226 -0.227791 C -1.470079 0.466105 0.154799 H -1.570450 -2.340120 0.017469 H -3.311960 -2.335782 -0.573933 H -3.410675 0.069721 -0.544915 C -0.158013 -0.030278 0.658143 C -1.621744 1.948181 0.067657 H -1.481978 2.413753 1.047464 H -2.603015 2.227444 -0.309391 H -0.864550 2.376566 -0.594127 O 0.792192 0.200726 -0.415210 H 0.172149 0.535651 1.530077 H -0.159031 -1.087565 0.905339 N 2.093930 -0.123301 -0.096457 O 2.864923 0.093508 -0.978139 O 2.302019 -0.575921 0.995514 Rotational constants (GHz): 2.9815700 0.8843900 0.7794800 Vibrational harmonic frequencies (cm-1): 10.4745 59.8683 124.1839 131.5617 147.2978 211.3719 246.3843 338.4323 393.2044 445.7136 533.7119 576.4100 636.9233 739.8317 822.5368 826.7463 839.0393 954.2860 967.2041 990.5274 1006.8342 1032.4807 1051.6011 1069.7520 1206.2369 1232.2745 1287.4100 1345.8974 1387.3433 1415.1789 1435.7064 1455.1863 1475.6951 1497.9278 1517.0868 1535.5334 1753.1678 3038.5109 3085.1320 3087.1431 3149.5108 3165.2470 3166.8456 3187.4121 3278.2518 Zero-point correction (Hartree): 0.131813 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- TS.isoprene1NO3.introt.dlpt 7.924e+41 0.00 0.00 7.924e+41 24.1 TS.isoprene1NO3.introt.dppt 8.502e+41 0.06 0.06 7.740e+41 23.5 TS.isoprene1NO3.introt.dmtt 1.696e+42 0.68 0.68 5.404e+41 16.4 TS.isoprene1NO3.introt.uctm 1.539e+42 0.81 0.81 3.913e+41 11.9 TS.isoprene1NO3.introt.dhmt 9.186e+41 0.56 0.56 3.596e+41 10.9 TS.isoprene1NO3.introt.uppt 6.464e+41 0.37 0.37 3.482e+41 10.6 TS.isoprene1NO3.introt.umpt 6.504e+41 1.23 1.23 8.180e+40 2.49 Total 3.288e+42 100 TS.isoprene1NO3.introt.dhmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53606797 Electronic state : 2-A Cartesian coordinates (Angs): C -2.315282 -1.536941 -0.308459 C -2.215140 -0.367351 0.307110 C -1.109251 0.580822 0.093985 H -1.554510 -1.868881 -1.003937 H -3.152715 -2.197000 -0.126512 H -2.996925 -0.076050 1.009291 C -0.034722 0.686848 1.117122 C -1.218301 1.631677 -0.958957 H -0.274444 2.157347 -1.098163 H -1.982940 2.374070 -0.698781 H -1.519838 1.194037 -1.911472 O 1.284934 0.790397 0.522915 H -0.074048 1.627366 1.674092 H -0.052383 -0.147333 1.814161 N 1.729730 -0.371726 -0.075653 O 1.065842 -1.360794 0.062460 O 2.756208 -0.233578 -0.664615 Rotational constants (GHz): 2.6548200 1.1377400 0.9579300 Vibrational harmonic frequencies (cm-1): i142.4430 43.6124 65.7698 77.5053 98.3923 194.9512 247.1923 273.3436 370.0915 431.4395 470.0325 639.3511 691.0606 709.1463 787.2780 822.3742 918.2462 949.6928 980.0924 993.0741 996.5254 1017.1681 1031.9037 1077.2450 1254.3083 1271.6079 1308.0834 1331.5495 1373.3910 1400.3060 1426.5691 1456.7769 1476.5488 1482.2099 1490.3045 1715.4492 1753.0416 3009.8425 3052.7868 3089.4339 3099.3114 3138.8542 3148.1857 3162.6633 3250.6268 Zero-point correction (Hartree): 0.131171 TS.isoprene1NO3.introt.dlpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53700611 Electronic state : 2-A Cartesian coordinates (Angs): C 3.150709 -0.834478 0.108412 C 1.921894 -0.633345 -0.346528 C 1.065949 0.492763 0.060023 H 3.602206 -0.159699 0.825707 H 3.741809 -1.677314 -0.223231 H 1.499220 -1.332969 -1.066937 C 0.096739 0.321210 1.172452 C 0.946050 1.695889 -0.812339 H 0.327654 1.487102 -1.694238 H 1.923824 2.008281 -1.179492 H 0.478683 2.526302 -0.282848 O -1.285004 0.566141 0.774856 H 0.168090 -0.660653 1.633467 H 0.212655 1.094537 1.934799 N -1.802155 -0.371546 -0.089104 O -1.116717 -1.320471 -0.358848 O -2.901666 -0.112793 -0.467961 Rotational constants (GHz): 3.1598600 1.0090100 0.9137900 Vibrational harmonic frequencies (cm-1): i142.0813 37.1059 70.0697 92.7518 116.0884 182.3535 261.8840 274.2856 361.6874 376.1616 523.2428 644.5600 701.6318 714.1308 769.1588 825.1766 923.4230 962.0874 979.3085 982.7440 985.7537 1017.7814 1028.9985 1061.3705 1247.9959 1280.6668 1309.6426 1327.7020 1366.4430 1404.5036 1418.8515 1455.9908 1473.1460 1482.4185 1493.2445 1716.9786 1748.5219 3011.6206 3073.5439 3088.4704 3113.2733 3135.7158 3153.1986 3159.4285 3247.7070 Zero-point correction (Hartree): 0.131224 TS.isoprene1NO3.introt.dmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53586198 Electronic state : 2-A Cartesian coordinates (Angs): C 3.196835 -1.277374 -0.054627 C 2.186629 -0.585449 -0.561336 C 1.383423 0.385135 0.203012 H 3.491500 -1.162076 0.981447 H 3.757915 -1.977955 -0.657810 H 1.920147 -0.725270 -1.609132 C 0.056066 -0.035823 0.714743 C 1.685079 1.839476 0.078318 H 1.377347 2.219146 -0.903541 H 2.755556 2.024014 0.169441 H 1.156287 2.421601 0.832779 O -0.883196 0.167660 -0.388764 H 0.032530 -1.087445 0.992028 H -0.274314 0.576447 1.552913 N -2.188408 -0.160339 -0.091240 O -2.420245 -0.565450 1.014550 O -2.939848 0.007554 -1.000799 Rotational constants (GHz): 3.3955300 0.7863200 0.7403000 Vibrational harmonic frequencies (cm-1): i138.1676 29.1059 62.2188 94.7373 120.4707 136.4686 235.9422 268.8106 338.9793 373.4816 536.9909 600.9846 700.9694 742.7434 797.3176 822.1545 950.3652 971.0261 978.5402 986.3759 990.4032 1001.6803 1025.3790 1070.2691 1227.2848 1279.5547 1306.7531 1331.1832 1363.5711 1403.4123 1425.5244 1455.1116 1474.6623 1488.9098 1506.4020 1718.3306 1749.9114 3015.5705 3090.4000 3092.3187 3106.5750 3137.0001 3153.4639 3160.9741 3249.9124 Zero-point correction (Hartree): 0.131159 TS.isoprene1NO3.introt.dppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53689357 Electronic state : 2-A Cartesian coordinates (Angs): C 1.682845 1.804703 -0.589286 C 1.997899 0.786292 0.198572 C 1.238596 -0.475081 0.257030 H 0.823288 1.761192 -1.247970 H 2.270460 2.712647 -0.600423 H 2.869763 0.871862 0.846957 C 0.136156 -0.589185 1.242699 C 1.578920 -1.585602 -0.674423 H 2.641439 -1.836835 -0.616459 H 1.384215 -1.290470 -1.710446 H 0.992171 -2.478269 -0.465937 O -0.962383 0.337907 0.985401 H -0.265500 -1.598235 1.296560 H 0.435705 -0.255818 2.237248 N -1.684859 0.055658 -0.149372 O -2.503707 0.881722 -0.409293 O -1.429413 -0.959934 -0.738793 Rotational constants (GHz): 2.4375000 1.2296200 1.0545300 Vibrational harmonic frequencies (cm-1): i151.3045 37.8758 67.1412 85.7447 121.8431 158.6833 233.8313 305.1253 372.1689 426.6123 493.3061 633.6472 684.3471 718.3339 775.9139 823.2987 920.0095 960.8432 982.2273 986.5085 992.3411 1008.8589 1018.3069 1059.6403 1247.4521 1286.1906 1314.7814 1337.5221 1365.5374 1410.3922 1416.7958 1457.5386 1464.8580 1481.7728 1489.7624 1712.7091 1745.8870 3028.3740 3074.0324 3083.6973 3107.1081 3142.1467 3151.4138 3158.0414 3247.3967 Zero-point correction (Hartree): 0.131200 TS.isoprene1NO3.introt.uctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53562977 Electronic state : 2-A Cartesian coordinates (Angs): C 2.287106 1.729616 0.086601 C 2.265699 0.598620 -0.605232 C 1.463968 -0.579196 -0.224500 H 1.695115 1.848001 0.986001 H 2.890095 2.570316 -0.228881 H 2.868975 0.518457 -1.508157 C 0.051961 -0.653658 -0.666462 C 1.963850 -1.500638 0.833426 H 1.878448 -1.035080 1.822515 H 3.020081 -1.729948 0.686792 H 1.397952 -2.431722 0.856313 O -0.719295 0.081535 0.337547 H -0.108881 -0.174637 -1.630252 H -0.324297 -1.675503 -0.693508 N -2.071002 0.147068 0.079004 O -2.474151 -0.397392 -0.912084 O -2.683551 0.754879 0.901180 Rotational constants (GHz): 2.9789800 0.8885500 0.8114100 Vibrational harmonic frequencies (cm-1): i156.3979 38.2027 61.1192 76.7437 116.9540 140.5407 235.4706 249.2346 346.5182 418.5207 504.9192 602.2622 694.3738 732.6239 801.4998 822.2494 950.1223 962.1184 976.1264 990.6021 995.7599 1010.2218 1021.6907 1068.9397 1230.2123 1281.5367 1315.0438 1333.7107 1366.3804 1402.6666 1428.3589 1455.1458 1473.5613 1486.8798 1504.1238 1708.2537 1748.7491 3016.8071 3087.8770 3090.2552 3120.6022 3133.6552 3150.2294 3162.4594 3250.6383 Zero-point correction (Hartree): 0.131140 TS.isoprene1NO3.introt.umpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53501854 Electronic state : 2-A Cartesian coordinates (Angs): C -0.916928 2.131603 -0.371585 C -1.055631 1.094452 0.442447 C -1.403468 -0.260610 -0.017544 H -1.046097 2.022644 -1.441530 H -0.665271 3.113518 0.005518 H -0.893830 1.233648 1.511146 C -0.341431 -1.304740 -0.081553 C -2.828806 -0.698185 -0.020091 H -3.467199 0.081718 -0.435775 H -3.194355 -0.896310 0.995486 H -2.966583 -1.611532 -0.599675 O 0.847342 -0.828488 -0.743958 H -0.059308 -1.700878 0.897175 H -0.656204 -2.135058 -0.712292 N 1.735860 -0.143652 0.062593 O 1.528459 -0.126703 1.243883 O 2.633625 0.345528 -0.545957 Rotational constants (GHz): 2.7239600 1.1776800 0.9811100 Vibrational harmonic frequencies (cm-1): i115.0402 40.5908 72.6143 105.7197 118.3453 155.6134 242.1854 298.1727 377.9549 436.9967 461.4407 654.5933 688.8089 711.4641 774.6711 814.8273 924.9770 951.9319 982.3525 986.2940 1000.6733 1020.9693 1056.1230 1067.0202 1233.4350 1282.3858 1313.4602 1320.0173 1371.3420 1406.9205 1420.1392 1454.5062 1472.2186 1478.8325 1493.3083 1714.2170 1757.8409 3005.8169 3056.5022 3085.4243 3108.2639 3123.4383 3131.2062 3162.1834 3251.3862 Zero-point correction (Hartree): 0.131193 TS.isoprene1NO3.introt.uppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53655124 Electronic state : 2-A Cartesian coordinates (Angs): C -3.081017 -1.008415 -0.226854 C -1.865286 -0.607228 -0.570331 C -1.095230 0.407556 0.172761 H -3.581750 -0.599079 0.642641 H -3.612268 -1.754926 -0.801438 H -1.396822 -1.040924 -1.453166 C -0.114088 -0.060296 1.181769 C -1.176231 1.835671 -0.243072 H -2.215670 2.170652 -0.266007 H -0.778700 1.973407 -1.254586 H -0.605174 2.479608 0.422886 O 0.962895 -0.870532 0.611117 H 0.328322 0.760241 1.741227 H -0.556219 -0.785647 1.864809 N 1.873366 -0.161458 -0.136585 O 1.751854 1.033085 -0.182377 O 2.697229 -0.847159 -0.656978 Rotational constants (GHz): 3.0038000 1.0166700 0.8863300 Vibrational harmonic frequencies (cm-1): i136.7139 39.6997 70.1041 114.4080 124.3549 172.6207 222.5509 303.7643 376.7840 404.9201 529.1771 632.9373 690.0578 721.8847 764.8043 823.9886 917.9611 959.8146 982.7233 984.8164 986.9445 1002.7044 1024.4360 1069.8132 1245.1282 1290.5422 1315.6185 1333.7518 1364.0901 1409.1268 1414.7286 1455.5566 1464.2239 1481.6810 1489.0717 1713.9380 1747.5180 3024.8752 3079.8234 3090.9978 3112.2871 3144.0392 3155.2125 3157.7790 3246.0586 Zero-point correction (Hartree): 0.131353 ################################################################################# trans-4-NO3-isoprene ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------- isoprene4NO3.tmmt 6.673e+41 0.26 0.26 8.647e+41 35.9 isoprene4NO3.tmtm 1.258e+42 0.69 0.69 7.870e+41 32.7 isoprene4NO3.thmt 3.779e+41 0.00 0.00 7.559e+41 31.4 Total 2.408e+42 100 isoprene4NO3.thmt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55641845 Electronic state : 2-A Cartesian coordinates (Angs): C 2.860372 -0.278320 -1.142031 C 1.923921 -0.081684 -0.153099 C 0.852695 -0.960071 -0.034027 H 2.774521 -1.107027 -1.830825 H 3.699872 0.390393 -1.261386 C 2.071148 1.083224 0.794398 C -0.210870 -0.875737 0.996729 H 0.775015 -1.786227 -0.730796 H 2.214570 0.741581 1.820048 H 1.182485 1.713209 0.771547 H 2.930398 1.690836 0.521270 O -1.538181 -0.880216 0.408962 H -0.257787 -1.777980 1.607603 H -0.107857 -0.010732 1.645762 N -1.891945 0.299848 -0.211564 O -2.921400 0.229174 -0.805690 O -1.159319 1.241358 -0.082534 Rotational constants (GHz): 3.3075400 0.9203600 0.8798000 Vibrational harmonic frequencies (cm-1): 65.4678 76.8331 87.0797 174.1130 176.6588 240.2022 347.0278 383.2985 467.7087 488.4162 520.1585 578.6966 638.2941 700.7102 753.6382 820.2947 846.7878 861.4247 926.3949 949.3749 1005.2241 1016.3152 1046.3249 1061.8593 1162.3313 1238.4771 1292.2664 1351.7059 1390.9296 1401.7397 1431.2075 1459.5466 1484.6843 1497.5760 1508.0525 1536.8971 1754.6252 3070.6753 3089.9678 3133.0610 3158.4460 3162.3415 3171.3388 3186.6143 3269.9467 Zero-point correction (Hartree): 0.132099 isoprene4NO3.tmmt ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55597888 Electronic state : 2-A Cartesian coordinates (Angs): C -2.834650 -1.019428 -0.699870 C -1.951235 -0.157264 -0.097648 C -0.859778 -0.658115 0.610075 H -2.697018 -2.089510 -0.632214 H -3.684832 -0.655148 -1.257609 C -2.159965 1.333409 -0.203778 C 0.152768 0.212331 1.261594 H -0.714572 -1.727753 0.665885 H -1.274637 1.826291 -0.604525 H -2.364356 1.768249 0.776042 H -3.003007 1.559814 -0.851850 O 1.072335 0.826378 0.311129 H -0.292788 1.097468 1.712273 H 0.734351 -0.321034 2.007701 N 1.964133 -0.054877 -0.260788 O 2.640805 0.440826 -1.106598 O 1.969997 -1.184683 0.143914 Rotational constants (GHz): 3.2002500 0.9121400 0.8637000 Vibrational harmonic frequencies (cm-1): 41.7746 70.9360 91.0482 157.9779 164.5384 229.1120 354.3042 404.9249 441.0863 485.3045 558.8007 583.4324 628.1768 710.2119 780.3816 822.6050 824.9173 860.5573 933.4192 938.3091 987.1662 1007.6992 1049.8208 1060.3583 1150.5326 1241.6313 1301.3573 1360.8160 1390.4410 1417.9605 1424.0822 1438.0105 1490.2383 1497.2485 1504.8226 1536.5639 1752.9146 3065.4553 3109.8758 3125.9651 3156.8362 3166.5985 3171.0196 3213.6401 3268.9176 Zero-point correction (Hartree): 0.132069 isoprene4NO3.tmtm ~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.55507825 Electronic state : 2-A Cartesian coordinates (Angs): C -3.444172 -0.254070 -0.568714 C -2.214290 0.018131 -0.020543 C -1.236619 -0.972592 0.024947 H -3.668994 -1.234110 -0.965709 H -4.216191 0.499340 -0.621185 C -1.919227 1.391832 0.528706 C 0.122495 -0.753325 0.579086 H -1.455723 -1.943297 -0.398673 H -1.023204 1.810758 0.070875 H -1.754802 1.354720 1.606476 H -2.748507 2.068910 0.339642 O 0.914911 -0.169663 -0.497053 H 0.127503 -0.056499 1.415480 H 0.597372 -1.681581 0.887011 N 2.222577 0.098572 -0.150944 O 2.570138 -0.174590 0.965244 O 2.856874 0.583239 -1.035466 Rotational constants (GHz): 4.1726000 0.7422800 0.7278900 Vibrational harmonic frequencies (cm-1): 31.2442 60.8859 89.1571 136.7163 166.7531 265.3451 292.0197 336.1154 440.5433 483.6529 567.5934 585.7195 599.6908 728.6158 777.6087 822.2854 836.5680 861.3690 944.0867 954.3958 1004.0032 1019.4536 1046.6812 1061.4403 1158.7081 1238.8172 1271.6720 1358.3527 1390.0606 1419.8878 1433.5852 1445.6182 1493.0186 1500.9568 1516.9877 1537.4988 1750.2037 3067.3089 3101.8828 3127.0330 3155.3382 3157.6691 3170.0158 3203.4379 3268.2202 Zero-point correction (Hartree): 0.131856 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- TS.isoprene4NO3.introt.dmmt 5.321e+41 0.00 0.00 5.321e+41 23.1 TS.isoprene4NO3.introt.ucmt 7.735e+41 0.40 0.40 3.938e+41 17.1 TS.isoprene4NO3.introt.dlpt 3.961e+41 0.08 0.08 3.468e+41 15.1 TS.isoprene4NO3.introt.dppt 6.192e+41 0.38 0.38 3.265e+41 14.2 TS.isoprene4NO3.introt.umpt 3.292e+41 0.33 0.33 1.890e+41 8.22 TS.isoprene4NO3.introt.dmtt 6.776e+41 0.80 0.80 1.758e+41 7.65 TS.isoprene4NO3.introt.ulpt 4.599e+41 0.74 0.74 1.323e+41 5.76 TS.isoprene4NO3.introt.umtt 6.727e+41 1.01 1.01 1.222e+41 5.32 TS.isoprene4NO3.introt.uttt 1.126e+42 1.57 1.57 8.005e+40 3.48 Total 2.299e+42 100 TS.isoprene4NO3.introt.dlpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53560762 Electronic state : 2-A Cartesian coordinates (Angs): C 3.178404 -0.615317 -0.076842 C 2.061093 0.057164 0.177880 C 0.823541 -0.640077 0.577168 H 3.222599 -1.692459 0.017939 H 4.082844 -0.102904 -0.379336 C 1.963999 1.554558 0.060291 C -0.117737 -1.162402 -0.443021 H 0.590762 -0.806185 1.621054 H 1.645440 1.988433 1.009764 H 1.208378 1.829152 -0.676843 H 2.919942 1.988832 -0.226202 O -1.499495 -1.053759 -0.034377 H 0.023724 -0.676145 -1.406967 H -0.026343 -2.242892 -0.580813 N -1.996505 0.234749 -0.038589 O -1.300944 1.100331 -0.493038 O -3.093013 0.316849 0.417249 Rotational constants (GHz): 3.7488300 0.9058000 0.7747300 Vibrational harmonic frequencies (cm-1): i133.8227 49.8624 76.2959 94.8867 183.6525 215.9986 227.5027 318.4865 380.7123 415.1694 495.6100 532.3094 644.7528 698.2193 729.3914 819.7719 865.8898 919.7556 952.6900 960.9762 1004.1037 1024.3868 1044.0453 1081.7905 1127.2177 1246.6808 1282.0081 1342.5752 1382.5160 1405.8836 1431.8893 1450.3697 1474.7781 1481.1221 1493.4738 1722.0505 1756.1015 3058.8995 3060.6427 3118.3820 3129.6336 3149.7971 3159.6311 3193.1082 3245.2783 Zero-point correction (Hartree): 0.130877 TS.isoprene4NO3.introt.dmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53600889 Electronic state : 2-A Cartesian coordinates (Angs): C 3.129405 -0.130282 -0.202598 C 1.888031 0.177832 0.155563 C 0.930946 -0.874552 0.553253 H 3.475280 -1.155779 -0.212158 H 3.834530 0.637945 -0.493636 C 1.374347 1.593992 0.185495 C -0.067739 -1.400921 -0.407394 H 0.875542 -1.187813 1.586016 H 0.977571 1.832757 1.174199 H 0.558545 1.722518 -0.528099 H 2.164436 2.302199 -0.056560 O -0.957715 -0.368926 -0.926673 H 0.404989 -1.735933 -1.331458 H -0.667335 -2.202349 0.014691 N -1.833241 0.143730 0.006834 O -2.442181 1.089070 -0.387905 O -1.890206 -0.397153 1.076235 Rotational constants (GHz): 3.1926900 1.0336200 0.9160900 Vibrational harmonic frequencies (cm-1): i113.3570 29.2683 71.5450 113.1182 181.4697 205.8439 238.6794 337.1551 381.2479 410.1177 526.9050 565.2621 649.6161 709.5897 742.6673 810.1102 825.7318 929.7332 948.9647 960.5477 979.3925 1019.8288 1038.0596 1087.5189 1117.3188 1266.0664 1295.1183 1362.8346 1381.4997 1404.1399 1414.1987 1448.6975 1481.8733 1484.4733 1498.2854 1724.2962 1750.8928 3055.1668 3087.5269 3113.5789 3147.8168 3159.5796 3160.1471 3207.8838 3245.8080 Zero-point correction (Hartree): 0.131153 TS.isoprene4NO3.introt.dmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53468373 Electronic state : 2-A Cartesian coordinates (Angs): C 3.214664 -0.640164 -0.570794 C 2.239166 0.040930 0.018971 C 1.211163 -0.646818 0.824296 H 3.291590 -1.714951 -0.470849 H 3.964354 -0.137648 -1.168541 C 2.098732 1.536269 -0.092954 C -0.117312 -0.970580 0.253184 H 1.344259 -0.735936 1.894464 H 2.120075 1.994402 0.897473 H 1.138095 1.798288 -0.538747 H 2.899551 1.959794 -0.695971 O -0.926627 0.240524 0.372836 H -0.051199 -1.230491 -0.802323 H -0.619430 -1.768140 0.796474 N -2.210944 0.110579 -0.114896 O -2.855163 1.108613 -0.023444 O -2.529355 -0.956286 -0.562383 Rotational constants (GHz): 3.8079800 0.7896100 0.7059700 Vibrational harmonic frequencies (cm-1): i101.3865 33.7902 61.9830 132.3929 175.9285 201.0244 227.8989 269.9067 341.0363 413.3337 539.4838 572.7977 616.7219 727.1174 761.8962 814.7441 824.6530 949.8376 952.3521 960.9466 995.0048 1018.6446 1037.6156 1089.4296 1138.6866 1254.2045 1273.0224 1356.2867 1394.2876 1405.9379 1426.7904 1449.5707 1478.8242 1493.8815 1508.1111 1725.8587 1751.9633 3057.6909 3093.9363 3116.3436 3148.7759 3151.8580 3161.4445 3192.9906 3247.7246 Zero-point correction (Hartree): 0.131101 TS.isoprene4NO3.introt.dppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53533205 Electronic state : 2-A Cartesian coordinates (Angs): C -1.634638 1.611150 0.222639 C -1.880653 0.306598 0.208003 C -0.853855 -0.674621 0.607877 H -0.676172 2.000863 0.540174 H -2.387673 2.326145 -0.083696 C -3.199583 -0.272638 -0.231228 C 0.066894 -1.245777 -0.404044 H -0.755378 -0.976794 1.640345 H -3.652241 -0.847262 0.578824 H -3.059023 -0.959710 -1.068544 H -3.891117 0.510097 -0.536969 O 1.012362 -0.262244 -0.915941 H 0.620994 -2.101815 -0.030039 H -0.455793 -1.515231 -1.322434 N 1.970302 0.123988 -0.004091 O 2.008777 -0.455328 1.046755 O 2.663274 1.011013 -0.394377 Rotational constants (GHz): 3.4745200 0.9239300 0.8475300 Vibrational harmonic frequencies (cm-1): i116.3107 27.8707 74.7530 113.5818 171.8486 201.5844 217.3512 345.9616 376.8508 418.9756 513.3193 564.4741 647.8072 708.7226 742.8582 810.3076 824.7970 932.0554 950.5397 965.6466 984.1503 1016.5528 1039.2372 1087.3796 1116.0672 1264.1374 1294.8277 1360.9696 1386.6261 1405.2121 1413.6916 1450.7184 1479.3137 1485.1437 1493.6522 1727.5321 1750.7533 3051.4997 3091.1385 3105.8930 3146.8346 3159.6079 3161.5030 3210.1341 3245.5854 Zero-point correction (Hartree): 0.131080 TS.isoprene4NO3.introt.ucmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53513182 Electronic state : 2-A Cartesian coordinates (Angs): C -1.209794 -1.561198 0.485245 C -1.652815 -0.334889 0.233332 C -0.939752 0.855978 0.733030 H -0.324083 -1.728775 1.084644 H -1.730119 -2.431430 0.106141 C -2.888852 -0.065890 -0.584397 C 0.100308 1.535975 -0.083475 H -1.323029 1.395724 1.588618 H -2.641602 0.526961 -1.467649 H -3.612818 0.509638 -0.004475 H -3.356476 -0.993342 -0.909310 O 0.904595 0.621391 -0.851857 H -0.329312 2.149240 -0.881709 H 0.742023 2.165693 0.530178 N 1.731963 -0.185427 -0.096135 O 1.814644 0.045396 1.078215 O 2.280398 -1.026232 -0.735846 Rotational constants (GHz): 2.9060900 1.1255500 1.0082500 Vibrational harmonic frequencies (cm-1): i123.5079 20.3932 77.6407 103.3518 175.8869 196.3400 221.6709 336.7670 400.5353 420.6515 482.9351 572.0265 662.9062 711.2920 751.8293 815.6985 854.5899 923.8263 949.6529 975.4453 980.1206 1018.7745 1035.4626 1081.6950 1114.5724 1251.4355 1290.0128 1363.9674 1378.8272 1404.2208 1423.1840 1448.7040 1476.7011 1482.6797 1493.4195 1726.6888 1756.3039 3045.0447 3051.2754 3106.3550 3128.3761 3146.1886 3161.9766 3196.4789 3248.3589 Zero-point correction (Hartree): 0.130913 TS.isoprene4NO3.introt.ulpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53462317 Electronic state : 2-A Cartesian coordinates (Angs): C 1.964140 1.580636 0.125319 C 1.982436 0.255245 0.197462 C 0.792081 -0.504951 0.624165 H 1.075301 2.143777 0.375344 H 2.839309 2.132607 -0.193902 C 3.193861 -0.565573 -0.161679 C -0.107990 -1.145962 -0.367018 H 0.640187 -0.743899 1.669503 H 2.962127 -1.256153 -0.975963 H 3.511037 -1.172334 0.688529 H 4.022967 0.068367 -0.470179 O -1.499394 -1.055047 0.017472 H 0.026534 -0.722898 -1.361112 H 0.018193 -2.230185 -0.418576 N -2.028555 0.218998 -0.065777 O -3.137334 0.295076 0.361532 O -1.343639 1.076392 -0.549341 Rotational constants (GHz): 3.8573200 0.8867800 0.7667600 Vibrational harmonic frequencies (cm-1): i117.4661 37.4975 74.1417 105.0986 190.1409 202.9473 255.7595 315.1948 367.5602 441.4555 492.9767 542.7123 642.5784 700.1204 731.1571 819.6160 857.3054 921.0284 952.1926 971.1458 1007.7792 1020.0621 1042.8044 1080.6213 1128.3975 1250.7447 1288.3445 1338.9754 1384.8762 1403.5647 1429.5150 1451.0867 1478.3395 1480.5696 1493.7154 1727.8397 1755.9899 3049.2130 3062.4610 3103.5450 3132.3878 3145.5767 3162.8369 3184.9867 3252.6472 Zero-point correction (Hartree): 0.130943 TS.isoprene4NO3.introt.umpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53528516 Electronic state : 2-A Cartesian coordinates (Angs): C 1.367139 -1.001774 -1.320962 C 1.573785 -0.167348 -0.308286 C 1.116292 1.233965 -0.377860 H 0.867642 -0.676434 -2.224240 H 1.689346 -2.033997 -1.268738 C 2.249473 -0.579229 0.971850 C -0.202953 1.639746 0.171111 H 1.762781 1.997435 -0.787155 H 1.580488 -0.418164 1.818935 H 3.144382 0.022184 1.141630 H 2.530519 -1.630287 0.945926 O -1.279707 0.869924 -0.420376 H -0.268352 1.540611 1.255153 H -0.454380 2.659974 -0.106264 N -1.538361 -0.344633 0.186996 O -2.307184 -1.015144 -0.425299 O -1.001399 -0.579911 1.233258 Rotational constants (GHz): 2.4809900 1.2811200 1.1548100 Vibrational harmonic frequencies (cm-1): i227.0180 59.8390 77.6436 109.7070 143.4766 175.7448 207.7808 355.3406 404.1377 417.4840 486.1260 567.3847 662.1397 687.7858 738.4060 808.5722 814.5739 924.9368 953.4882 963.3803 1009.0045 1017.4529 1038.0316 1082.5630 1098.7982 1262.9808 1298.1109 1361.4433 1378.5957 1404.2809 1414.8314 1447.7953 1477.6946 1484.1070 1493.8380 1725.5962 1757.2472 3056.0731 3086.2419 3114.8794 3148.6233 3153.5084 3160.3753 3204.2916 3247.5548 Zero-point correction (Hartree): 0.130953 TS.isoprene4NO3.introt.umtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53429706 Electronic state : 2-A Cartesian coordinates (Angs): C 2.169796 1.544903 -0.138877 C 2.174701 0.231608 0.055917 C 1.183707 -0.417078 0.936477 H 1.444477 2.182563 0.348598 H 2.890816 2.013740 -0.796613 C 3.156301 -0.694891 -0.610750 C -0.116499 -0.871972 0.392840 H 1.361868 -0.487790 2.000420 H 2.631746 -1.449980 -1.200376 H 3.745175 -1.229053 0.137062 H 3.831266 -0.147869 -1.266112 O -0.980829 0.303704 0.390135 H -0.027739 -1.225814 -0.634010 H -0.586911 -1.639329 1.003737 N -2.231264 0.082718 -0.146664 O -2.480966 -1.025000 -0.536498 O -2.923191 1.052432 -0.151099 Rotational constants (GHz): 3.7882900 0.7763100 0.7054800 Vibrational harmonic frequencies (cm-1): i115.0146 36.8281 60.7602 136.3823 159.3207 207.7086 230.5332 255.0866 346.3763 420.8346 519.5202 572.7216 612.3303 727.5866 763.5286 813.5542 824.1674 952.8963 956.3897 968.8259 1002.0040 1017.5869 1038.3815 1088.2184 1134.0170 1258.5867 1274.7364 1357.7156 1389.2762 1405.9944 1429.1863 1450.9401 1480.6548 1493.1049 1505.2848 1726.9677 1750.9582 3051.1637 3088.5258 3106.0208 3147.0047 3147.4302 3161.4479 3204.1420 3249.8448 Zero-point correction (Hartree): 0.131051 TS.isoprene4NO3.introt.uttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53310126 Electronic state : 2-A Cartesian coordinates (Angs): C 3.028677 -1.084325 0.733335 C 2.422863 -0.181420 -0.028554 C 1.071184 -0.425228 -0.569868 H 2.552978 -2.026169 0.972642 H 4.018813 -0.905450 1.133089 C 3.053502 1.140025 -0.384018 C -0.096174 0.224366 0.074023 H 0.946685 -0.811773 -1.573164 H 2.440953 1.969482 -0.024329 H 3.129202 1.246799 -1.467667 H 4.047882 1.231309 0.048502 O -1.261977 -0.473470 -0.403840 H -0.043876 0.152912 1.161631 H -0.193820 1.283299 -0.189754 N -2.454915 0.033356 0.066515 O -2.403290 0.963606 0.822487 O -3.409073 -0.541936 -0.353156 Rotational constants (GHz): 4.7555500 0.6445400 0.6169800 Vibrational harmonic frequencies (cm-1): i120.6804 23.2832 77.1110 110.9646 134.5611 195.6080 243.0900 287.2706 329.4427 448.9214 475.6499 532.9385 642.7260 729.8996 750.7965 822.7004 872.6803 955.1329 966.5211 968.8826 1005.8372 1022.8222 1062.2827 1087.5207 1140.2381 1237.6521 1261.7047 1331.3197 1381.5449 1404.9193 1437.8614 1451.2408 1481.1121 1493.4102 1501.7055 1728.1620 1756.7790 3026.2275 3052.7266 3096.9125 3107.7593 3148.0177 3161.1535 3192.5478 3248.6318 Zero-point correction (Hartree): 0.130740 ################################################################################# cis-4-NO3-isoprene ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------- TS.isoprene4NO3.introt.dmmt 5.321e+41 0.00 0.00 5.321e+41 23.1 TS.isoprene4NO3.introt.ucmt 7.735e+41 0.40 0.40 3.938e+41 17.1 TS.isoprene4NO3.introt.dlpt 3.961e+41 0.08 0.08 3.468e+41 15.1 TS.isoprene4NO3.introt.dppt 6.192e+41 0.38 0.38 3.265e+41 14.2 TS.isoprene4NO3.introt.umpt 3.292e+41 0.33 0.33 1.890e+41 8.22 TS.isoprene4NO3.introt.dmtt 6.776e+41 0.80 0.80 1.758e+41 7.65 TS.isoprene4NO3.introt.ulpt 4.599e+41 0.74 0.74 1.323e+41 5.76 TS.isoprene4NO3.introt.umtt 6.727e+41 1.01 1.01 1.222e+41 5.32 TS.isoprene4NO3.introt.uttt 1.126e+42 1.57 1.57 8.005e+40 3.48 Total 2.299e+42 100 TS.isoprene4NO3.introt.dlpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53560762 Electronic state : 2-A Cartesian coordinates (Angs): C 3.178404 -0.615317 -0.076842 C 2.061093 0.057164 0.177880 C 0.823541 -0.640077 0.577168 H 3.222599 -1.692459 0.017939 H 4.082844 -0.102904 -0.379336 C 1.963999 1.554558 0.060291 C -0.117737 -1.162402 -0.443021 H 0.590762 -0.806185 1.621054 H 1.645440 1.988433 1.009764 H 1.208378 1.829152 -0.676843 H 2.919942 1.988832 -0.226202 O -1.499495 -1.053759 -0.034377 H 0.023724 -0.676145 -1.406967 H -0.026343 -2.242892 -0.580813 N -1.996505 0.234749 -0.038589 O -1.300944 1.100331 -0.493038 O -3.093013 0.316849 0.417249 Rotational constants (GHz): 3.7488300 0.9058000 0.7747300 Vibrational harmonic frequencies (cm-1): i133.8227 49.8624 76.2959 94.8867 183.6525 215.9986 227.5027 318.4865 380.7123 415.1694 495.6100 532.3094 644.7528 698.2193 729.3914 819.7719 865.8898 919.7556 952.6900 960.9762 1004.1037 1024.3868 1044.0453 1081.7905 1127.2177 1246.6808 1282.0081 1342.5752 1382.5160 1405.8836 1431.8893 1450.3697 1474.7781 1481.1221 1493.4738 1722.0505 1756.1015 3058.8995 3060.6427 3118.3820 3129.6336 3149.7971 3159.6311 3193.1082 3245.2783 Zero-point correction (Hartree): 0.130877 TS.isoprene4NO3.introt.dmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53600889 Electronic state : 2-A Cartesian coordinates (Angs): C 3.129405 -0.130282 -0.202598 C 1.888031 0.177832 0.155563 C 0.930946 -0.874552 0.553253 H 3.475280 -1.155779 -0.212158 H 3.834530 0.637945 -0.493636 C 1.374347 1.593992 0.185495 C -0.067739 -1.400921 -0.407394 H 0.875542 -1.187813 1.586016 H 0.977571 1.832757 1.174199 H 0.558545 1.722518 -0.528099 H 2.164436 2.302199 -0.056560 O -0.957715 -0.368926 -0.926673 H 0.404989 -1.735933 -1.331458 H -0.667335 -2.202349 0.014691 N -1.833241 0.143730 0.006834 O -2.442181 1.089070 -0.387905 O -1.890206 -0.397153 1.076235 Rotational constants (GHz): 3.1926900 1.0336200 0.9160900 Vibrational harmonic frequencies (cm-1): i113.3570 29.2683 71.5450 113.1182 181.4697 205.8439 238.6794 337.1551 381.2479 410.1177 526.9050 565.2621 649.6161 709.5897 742.6673 810.1102 825.7318 929.7332 948.9647 960.5477 979.3925 1019.8288 1038.0596 1087.5189 1117.3188 1266.0664 1295.1183 1362.8346 1381.4997 1404.1399 1414.1987 1448.6975 1481.8733 1484.4733 1498.2854 1724.2962 1750.8928 3055.1668 3087.5269 3113.5789 3147.8168 3159.5796 3160.1471 3207.8838 3245.8080 Zero-point correction (Hartree): 0.131153 TS.isoprene4NO3.introt.dmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53468373 Electronic state : 2-A Cartesian coordinates (Angs): C 3.214664 -0.640164 -0.570794 C 2.239166 0.040930 0.018971 C 1.211163 -0.646818 0.824296 H 3.291590 -1.714951 -0.470849 H 3.964354 -0.137648 -1.168541 C 2.098732 1.536269 -0.092954 C -0.117312 -0.970580 0.253184 H 1.344259 -0.735936 1.894464 H 2.120075 1.994402 0.897473 H 1.138095 1.798288 -0.538747 H 2.899551 1.959794 -0.695971 O -0.926627 0.240524 0.372836 H -0.051199 -1.230491 -0.802323 H -0.619430 -1.768140 0.796474 N -2.210944 0.110579 -0.114896 O -2.855163 1.108613 -0.023444 O -2.529355 -0.956286 -0.562383 Rotational constants (GHz): 3.8079800 0.7896100 0.7059700 Vibrational harmonic frequencies (cm-1): i101.3865 33.7902 61.9830 132.3929 175.9285 201.0244 227.8989 269.9067 341.0363 413.3337 539.4838 572.7977 616.7219 727.1174 761.8962 814.7441 824.6530 949.8376 952.3521 960.9466 995.0048 1018.6446 1037.6156 1089.4296 1138.6866 1254.2045 1273.0224 1356.2867 1394.2876 1405.9379 1426.7904 1449.5707 1478.8242 1493.8815 1508.1111 1725.8587 1751.9633 3057.6909 3093.9363 3116.3436 3148.7759 3151.8580 3161.4445 3192.9906 3247.7246 Zero-point correction (Hartree): 0.131101 TS.isoprene4NO3.introt.dppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53533205 Electronic state : 2-A Cartesian coordinates (Angs): C -1.634638 1.611150 0.222639 C -1.880653 0.306598 0.208003 C -0.853855 -0.674621 0.607877 H -0.676172 2.000863 0.540174 H -2.387673 2.326145 -0.083696 C -3.199583 -0.272638 -0.231228 C 0.066894 -1.245777 -0.404044 H -0.755378 -0.976794 1.640345 H -3.652241 -0.847262 0.578824 H -3.059023 -0.959710 -1.068544 H -3.891117 0.510097 -0.536969 O 1.012362 -0.262244 -0.915941 H 0.620994 -2.101815 -0.030039 H -0.455793 -1.515231 -1.322434 N 1.970302 0.123988 -0.004091 O 2.008777 -0.455328 1.046755 O 2.663274 1.011013 -0.394377 Rotational constants (GHz): 3.4745200 0.9239300 0.8475300 Vibrational harmonic frequencies (cm-1): i116.3107 27.8707 74.7530 113.5818 171.8486 201.5844 217.3512 345.9616 376.8508 418.9756 513.3193 564.4741 647.8072 708.7226 742.8582 810.3076 824.7970 932.0554 950.5397 965.6466 984.1503 1016.5528 1039.2372 1087.3796 1116.0672 1264.1374 1294.8277 1360.9696 1386.6261 1405.2121 1413.6916 1450.7184 1479.3137 1485.1437 1493.6522 1727.5321 1750.7533 3051.4997 3091.1385 3105.8930 3146.8346 3159.6079 3161.5030 3210.1341 3245.5854 Zero-point correction (Hartree): 0.131080 TS.isoprene4NO3.introt.ucmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53513182 Electronic state : 2-A Cartesian coordinates (Angs): C -1.209794 -1.561198 0.485245 C -1.652815 -0.334889 0.233332 C -0.939752 0.855978 0.733030 H -0.324083 -1.728775 1.084644 H -1.730119 -2.431430 0.106141 C -2.888852 -0.065890 -0.584397 C 0.100308 1.535975 -0.083475 H -1.323029 1.395724 1.588618 H -2.641602 0.526961 -1.467649 H -3.612818 0.509638 -0.004475 H -3.356476 -0.993342 -0.909310 O 0.904595 0.621391 -0.851857 H -0.329312 2.149240 -0.881709 H 0.742023 2.165693 0.530178 N 1.731963 -0.185427 -0.096135 O 1.814644 0.045396 1.078215 O 2.280398 -1.026232 -0.735846 Rotational constants (GHz): 2.9060900 1.1255500 1.0082500 Vibrational harmonic frequencies (cm-1): i123.5079 20.3932 77.6407 103.3518 175.8869 196.3400 221.6709 336.7670 400.5353 420.6515 482.9351 572.0265 662.9062 711.2920 751.8293 815.6985 854.5899 923.8263 949.6529 975.4453 980.1206 1018.7745 1035.4626 1081.6950 1114.5724 1251.4355 1290.0128 1363.9674 1378.8272 1404.2208 1423.1840 1448.7040 1476.7011 1482.6797 1493.4195 1726.6888 1756.3039 3045.0447 3051.2754 3106.3550 3128.3761 3146.1886 3161.9766 3196.4789 3248.3589 Zero-point correction (Hartree): 0.130913 TS.isoprene4NO3.introt.ulpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53462317 Electronic state : 2-A Cartesian coordinates (Angs): C 1.964140 1.580636 0.125319 C 1.982436 0.255245 0.197462 C 0.792081 -0.504951 0.624165 H 1.075301 2.143777 0.375344 H 2.839309 2.132607 -0.193902 C 3.193861 -0.565573 -0.161679 C -0.107990 -1.145962 -0.367018 H 0.640187 -0.743899 1.669503 H 2.962127 -1.256153 -0.975963 H 3.511037 -1.172334 0.688529 H 4.022967 0.068367 -0.470179 O -1.499394 -1.055047 0.017472 H 0.026534 -0.722898 -1.361112 H 0.018193 -2.230185 -0.418576 N -2.028555 0.218998 -0.065777 O -3.137334 0.295076 0.361532 O -1.343639 1.076392 -0.549341 Rotational constants (GHz): 3.8573200 0.8867800 0.7667600 Vibrational harmonic frequencies (cm-1): i117.4661 37.4975 74.1417 105.0986 190.1409 202.9473 255.7595 315.1948 367.5602 441.4555 492.9767 542.7123 642.5784 700.1204 731.1571 819.6160 857.3054 921.0284 952.1926 971.1458 1007.7792 1020.0621 1042.8044 1080.6213 1128.3975 1250.7447 1288.3445 1338.9754 1384.8762 1403.5647 1429.5150 1451.0867 1478.3395 1480.5696 1493.7154 1727.8397 1755.9899 3049.2130 3062.4610 3103.5450 3132.3878 3145.5767 3162.8369 3184.9867 3252.6472 Zero-point correction (Hartree): 0.130943 TS.isoprene4NO3.introt.umpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53528516 Electronic state : 2-A Cartesian coordinates (Angs): C 1.367139 -1.001774 -1.320962 C 1.573785 -0.167348 -0.308286 C 1.116292 1.233965 -0.377860 H 0.867642 -0.676434 -2.224240 H 1.689346 -2.033997 -1.268738 C 2.249473 -0.579229 0.971850 C -0.202953 1.639746 0.171111 H 1.762781 1.997435 -0.787155 H 1.580488 -0.418164 1.818935 H 3.144382 0.022184 1.141630 H 2.530519 -1.630287 0.945926 O -1.279707 0.869924 -0.420376 H -0.268352 1.540611 1.255153 H -0.454380 2.659974 -0.106264 N -1.538361 -0.344633 0.186996 O -2.307184 -1.015144 -0.425299 O -1.001399 -0.579911 1.233258 Rotational constants (GHz): 2.4809900 1.2811200 1.1548100 Vibrational harmonic frequencies (cm-1): i227.0180 59.8390 77.6436 109.7070 143.4766 175.7448 207.7808 355.3406 404.1377 417.4840 486.1260 567.3847 662.1397 687.7858 738.4060 808.5722 814.5739 924.9368 953.4882 963.3803 1009.0045 1017.4529 1038.0316 1082.5630 1098.7982 1262.9808 1298.1109 1361.4433 1378.5957 1404.2809 1414.8314 1447.7953 1477.6946 1484.1070 1493.8380 1725.5962 1757.2472 3056.0731 3086.2419 3114.8794 3148.6233 3153.5084 3160.3753 3204.2916 3247.5548 Zero-point correction (Hartree): 0.130953 TS.isoprene4NO3.introt.umtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53429706 Electronic state : 2-A Cartesian coordinates (Angs): C 2.169796 1.544903 -0.138877 C 2.174701 0.231608 0.055917 C 1.183707 -0.417078 0.936477 H 1.444477 2.182563 0.348598 H 2.890816 2.013740 -0.796613 C 3.156301 -0.694891 -0.610750 C -0.116499 -0.871972 0.392840 H 1.361868 -0.487790 2.000420 H 2.631746 -1.449980 -1.200376 H 3.745175 -1.229053 0.137062 H 3.831266 -0.147869 -1.266112 O -0.980829 0.303704 0.390135 H -0.027739 -1.225814 -0.634010 H -0.586911 -1.639329 1.003737 N -2.231264 0.082718 -0.146664 O -2.480966 -1.025000 -0.536498 O -2.923191 1.052432 -0.151099 Rotational constants (GHz): 3.7882900 0.7763100 0.7054800 Vibrational harmonic frequencies (cm-1): i115.0146 36.8281 60.7602 136.3823 159.3207 207.7086 230.5332 255.0866 346.3763 420.8346 519.5202 572.7216 612.3303 727.5866 763.5286 813.5542 824.1674 952.8963 956.3897 968.8259 1002.0040 1017.5869 1038.3815 1088.2184 1134.0170 1258.5867 1274.7364 1357.7156 1389.2762 1405.9944 1429.1863 1450.9401 1480.6548 1493.1049 1505.2848 1726.9677 1750.9582 3051.1637 3088.5258 3106.0208 3147.0047 3147.4302 3161.4479 3204.1420 3249.8448 Zero-point correction (Hartree): 0.131051 TS.isoprene4NO3.introt.uttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -475.53310126 Electronic state : 2-A Cartesian coordinates (Angs): C 3.028677 -1.084325 0.733335 C 2.422863 -0.181420 -0.028554 C 1.071184 -0.425228 -0.569868 H 2.552978 -2.026169 0.972642 H 4.018813 -0.905450 1.133089 C 3.053502 1.140025 -0.384018 C -0.096174 0.224366 0.074023 H 0.946685 -0.811773 -1.573164 H 2.440953 1.969482 -0.024329 H 3.129202 1.246799 -1.467667 H 4.047882 1.231309 0.048502 O -1.261977 -0.473470 -0.403840 H -0.043876 0.152912 1.161631 H -0.193820 1.283299 -0.189754 N -2.454915 0.033356 0.066515 O -2.403290 0.963606 0.822487 O -3.409073 -0.541936 -0.353156 Rotational constants (GHz): 4.7555500 0.6445400 0.6169800 Vibrational harmonic frequencies (cm-1): i120.6804 23.2832 77.1110 110.9646 134.5611 195.6080 243.0900 287.2706 329.4427 448.9214 475.6499 532.9385 642.7260 729.8996 750.7965 822.7004 872.6803 955.1329 966.5211 968.8826 1005.8372 1022.8222 1062.2827 1087.5207 1140.2381 1237.6521 1261.7047 1331.3197 1381.5449 1404.9193 1437.8614 1451.2408 1481.1121 1493.4102 1501.7055 1728.1620 1756.7790 3026.2275 3052.7266 3096.9125 3107.7593 3148.0177 3161.1535 3192.5478 3248.6318 Zero-point correction (Hartree): 0.130740 ################################################################################# 1-NO3-3,4-epoxy-isoprene-2-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- isoprene1NO3-34epoxy-2-yl.mtpmt 4.300e+42 0.00 0.00 4.300e+42 19.2 isoprene1NO3-34epoxy-2-yl.mlmtt 8.874e+42 0.60 0.60 3.248e+42 14.5 isoprene1NO3-34epoxy-2-yl.mgmpp 3.771e+42 0.24 0.24 2.521e+42 11.3 isoprene1NO3-34epoxy-2-yl.phcmt 7.472e+42 0.70 0.70 2.303e+42 10.3 isoprene1NO3-34epoxy-2-yl.mtptt 9.235e+42 0.92 0.92 1.966e+42 8.79 isoprene1NO3-34epoxy-2-yl.ptpmt 4.791e+42 0.62 0.62 1.677e+42 7.49 isoprene1NO3-34epoxy-2-yl.mtmtt 1.738e+43 1.41 1.41 1.600e+42 7.15 isoprene1NO3-34epoxy-2-yl.pcppt 4.105e+42 0.59 0.59 1.506e+42 6.73 isoprene1NO3-34epoxy-2-yl.plmtp 1.427e+43 1.70 1.70 8.063e+41 3.6 isoprene1NO3-34epoxy-2-yl.pcmtt 1.423e+43 1.70 1.70 8.032e+41 3.59 isoprene1NO3-34epoxy-2-yl.pgppt 4.662e+42 1.25 1.25 5.665e+41 2.53 isoprene1NO3-34epoxy-2-yl.ptppt 5.729e+42 1.50 1.50 4.555e+41 2.04 isoprene1NO3-34epoxy-2-yl.mgpmt 9.908e+42 2.10 2.10 2.863e+41 1.28 isoprene1NO3-34epoxy-2-yl.pcmpt 9.858e+42 2.10 2.10 2.848e+41 1.27 isoprene1NO3-34epoxy-2-yl.mlcpt 1.629e+42 2.05 2.05 5.082e+40 0.227 isoprene1NO3-34epoxy-2-yl.mgcmt 1.089e+43 4.55 4.55 5.026e+39 0.0225 isoprene1NO3-34epoxy-2-yl.mgcpt 2.800e+42 5.68 5.68 1.902e+38 0.00085 Total 2.238e+43 100 isoprene1NO3-34epoxy-2-yl.mgcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74956507 Electronic state : 2-A Cartesian coordinates (Angs): O 0.259253 1.659721 -0.398331 C 1.401721 1.872139 0.408637 C 1.354286 0.773684 -0.567618 C 1.184435 -0.618567 -0.107666 C 0.042927 -1.443856 -0.590353 O -1.146020 -0.698524 -0.878786 N -1.749038 -0.134207 0.233262 O -1.297483 -0.413093 1.309104 O -2.675979 0.555834 -0.038564 H 1.965626 2.768141 0.181430 H 1.267824 1.632037 1.457329 H 1.885838 0.926155 -1.507450 C 2.344985 -1.333189 0.488928 H 0.248339 -1.904990 -1.562720 H -0.181016 -2.239467 0.121546 H 2.013300 -2.137217 1.147838 H 2.967219 -0.648588 1.064915 H 2.987850 -1.789397 -0.274664 Rotational constants (GHz): 1.9922400 1.1740600 0.9139000 Vibrational harmonic frequencies (cm-1): 20.4253 50.7346 83.6499 90.0369 107.2742 192.9321 198.6417 290.0110 323.0238 386.9710 438.7791 528.7615 656.3284 718.5921 757.4477 817.4445 911.8672 925.0710 935.0955 956.6287 989.1204 1003.4959 1037.1131 1094.0497 1100.2045 1165.1742 1171.6070 1239.6478 1288.0638 1289.8085 1318.9112 1374.0848 1409.3143 1419.9686 1448.2388 1474.4001 1477.2990 1494.0628 1530.7216 1767.9977 3004.0656 3033.9659 3080.5324 3083.2869 3101.0197 3127.2068 3130.9515 3223.1560 Zero-point correction (Hartree): 0.137299 isoprene1NO3-34epoxy-2-yl.mgcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74810588 Electronic state : 2-A Cartesian coordinates (Angs): O -0.214349 1.642426 -0.160827 C -1.592462 1.920173 -0.320941 C -1.132331 0.763208 0.461759 C -1.260869 -0.606661 -0.075037 C -0.075981 -1.487276 -0.287387 O 1.075480 -0.823083 -0.820105 N 1.830811 -0.133542 0.111799 O 2.747304 0.446939 -0.369739 O 1.501362 -0.211486 1.263355 H -1.944657 2.806578 0.191833 H -1.980331 1.749672 -1.318648 H -1.153037 0.859886 1.547400 C -2.568066 -1.295259 0.119356 H 0.210969 -2.017685 0.626361 H -0.299401 -2.232863 -1.050914 H -3.397604 -0.612972 -0.067248 H -2.682546 -1.667020 1.145671 H -2.669196 -2.154279 -0.545016 Rotational constants (GHz): 2.1010700 1.1168100 0.8562700 Vibrational harmonic frequencies (cm-1): 45.0370 62.4877 93.0191 118.3276 140.4448 184.6590 194.2608 283.0535 340.0165 396.2679 433.9689 530.3451 675.8130 695.9914 754.6537 819.3279 920.4734 926.6955 932.5535 965.0826 988.9764 1004.0246 1043.2610 1089.9955 1101.5803 1164.0622 1170.4144 1224.7661 1291.0225 1300.3385 1323.8623 1374.1790 1409.1004 1417.3004 1448.6480 1472.7722 1480.0454 1494.8299 1532.6318 1767.8759 3006.6524 3039.5627 3085.8958 3089.3092 3108.4514 3126.4577 3130.5793 3221.5049 Zero-point correction (Hartree): 0.137648 isoprene1NO3-34epoxy-2-yl.mgmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97254601 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87478165 T1 diagnostic: 0.020043 E(MP2/Aug-CC-pVTZ) (Hartree): -549.84877217 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85735644 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.85532302 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86197629 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85601080 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84817257 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75678897 Electronic state : 2-A Cartesian coordinates (Angs): O 2.655064 -0.561406 0.633755 C 2.124523 -1.276223 -0.463274 C 1.987181 0.194997 -0.380537 C 0.748353 0.865849 0.002918 C -0.056427 0.326355 1.125989 O -1.483868 0.382556 0.869509 N -1.931648 -0.492587 -0.094370 O -1.148676 -1.290841 -0.532598 O -3.079347 -0.341665 -0.374172 H 2.858571 -1.693172 -1.142679 H 1.260720 -1.892425 -0.248166 H 2.656007 0.778804 -1.004636 C 0.281724 2.091220 -0.698063 H 0.234053 -0.684110 1.403376 H 0.008512 0.962319 2.012384 H -0.551175 1.881893 -1.378374 H 1.081408 2.536024 -1.288392 H -0.084066 2.836441 0.012911 Rotational constants (GHz): 2.3921400 0.8974600 0.7785000 Vibrational harmonic frequencies (cm-1): 50.9281 68.7078 80.5838 87.4502 113.2572 189.7155 230.7638 262.0117 361.4733 412.7621 458.9978 505.5330 654.6535 712.0306 761.6922 824.4806 851.4848 912.4449 926.7727 960.4972 977.5975 1006.5675 1022.2180 1061.8091 1104.6011 1156.2880 1175.0033 1243.5463 1277.5089 1290.6666 1327.8770 1376.6365 1415.7289 1422.0414 1446.8171 1471.9809 1480.5895 1497.8682 1532.4087 1750.7808 3022.4220 3065.3582 3071.7701 3131.1188 3134.7994 3151.0748 3151.4604 3230.2793 Zero-point correction (Hartree): 0.137654 isoprene1NO3-34epoxy-2-yl.mgpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75360825 Electronic state : 2-A Cartesian coordinates (Angs): O -1.959485 -1.354934 -0.278405 C -2.896844 -0.549086 0.398896 C -1.902493 0.040639 -0.531923 C -0.726190 0.775891 -0.066190 C 0.063970 0.241774 1.071319 O 1.489647 0.390525 0.866981 N 2.017530 -0.448431 -0.099874 O 1.295124 -1.277404 -0.571980 O 3.164976 -0.225221 -0.333260 H -3.926850 -0.658291 0.080448 H -2.734075 -0.449426 1.467116 H -2.272401 0.330031 -1.510814 C -0.477045 2.161217 -0.547125 H -0.068536 0.829336 1.984204 H -0.173882 -0.801631 1.266868 H -0.900965 2.317375 -1.538393 H 0.590405 2.380211 -0.589296 H -0.926883 2.905070 0.122445 Rotational constants (GHz): 2.4475900 0.8721200 0.7491100 Vibrational harmonic frequencies (cm-1): 37.2238 60.7658 65.7990 68.8487 92.2900 179.7918 226.9056 270.9301 364.4038 391.2429 474.4643 510.3178 651.5867 711.0341 770.4305 821.9349 871.0952 916.4047 917.0807 950.2506 975.6598 1018.9058 1022.6404 1062.0591 1099.8078 1154.4939 1172.7782 1247.1105 1279.6452 1305.3840 1328.0533 1383.1576 1409.2867 1424.7186 1445.5694 1474.8031 1480.0979 1496.9231 1528.3619 1757.7570 3007.3953 3053.5487 3092.0441 3114.8161 3137.5687 3145.6396 3147.4387 3210.0133 Zero-point correction (Hartree): 0.137438 isoprene1NO3-34epoxy-2-yl.mlcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75420553 Electronic state : 2-A Cartesian coordinates (Angs): O 0.473569 1.561173 -0.800319 C 1.104131 1.991239 0.384687 C 1.556854 0.757625 -0.285882 C 1.246140 -0.590143 0.183796 C 0.178186 -0.832732 1.192755 O -1.008698 -0.025660 1.035223 N -1.682815 -0.232687 -0.154368 O -1.302787 -1.130848 -0.853216 O -2.587754 0.518882 -0.317973 H 1.709750 2.884974 0.289990 H 0.496365 1.921789 1.278984 H 2.450569 0.832676 -0.895279 C 1.904541 -1.774661 -0.429602 H -0.104142 -1.884751 1.207459 H 0.489576 -0.539618 2.198853 H 2.785977 -1.491273 -1.001627 H 1.209857 -2.285878 -1.105897 H 2.208005 -2.505458 0.323849 Rotational constants (GHz): 1.8435900 1.2708800 0.9668500 Vibrational harmonic frequencies (cm-1): 54.9161 82.7361 95.9941 104.8326 125.9150 208.0396 247.5696 300.0717 325.9644 389.8327 454.8636 522.7507 649.6779 712.9850 770.8877 808.0326 822.3034 909.2482 936.9711 960.4062 995.8462 1006.1189 1028.4268 1064.9371 1114.0963 1169.4124 1177.9752 1230.6463 1290.7750 1303.2571 1349.3109 1369.4875 1405.6156 1415.0318 1465.4020 1477.0922 1483.6845 1495.5922 1532.8531 1766.2711 3020.7401 3060.7679 3075.9649 3123.5013 3129.1977 3141.6158 3161.4455 3219.9003 Zero-point correction (Hartree): 0.137963 isoprene1NO3-34epoxy-2-yl.mlmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75619324 Electronic state : 2-A Cartesian coordinates (Angs): O 2.330443 -1.320909 0.618435 C 1.955638 -1.443022 -0.735680 C 2.245699 -0.117468 -0.140816 C 1.183691 0.824629 0.212465 C -0.094435 0.302186 0.745431 O -1.004764 0.214962 -0.397043 N -2.281796 -0.194826 -0.075736 O -2.514979 -0.432350 1.076689 O -3.008765 -0.261867 -1.017969 H 2.691149 -1.903273 -1.384657 H 0.920693 -1.716287 -0.909676 H 3.208162 0.324675 -0.375218 C 1.274533 2.248302 -0.204872 H 0.015314 -0.688110 1.182304 H -0.537941 0.978652 1.475015 H 0.746461 2.420711 -1.149432 H 2.309505 2.557718 -0.344752 H 0.812993 2.903250 0.536511 Rotational constants (GHz): 2.2591200 0.7704600 0.6765800 Vibrational harmonic frequencies (cm-1): 40.1794 55.0710 70.3129 97.8588 113.2290 141.8886 219.3702 272.9162 309.6732 398.3554 501.3807 510.2426 607.4419 733.1549 794.8337 821.8068 865.6649 921.7490 950.5252 960.8491 986.5370 993.3945 1021.3027 1046.9537 1103.4065 1157.3173 1173.1674 1229.3477 1279.2689 1296.6775 1326.4902 1374.8770 1410.6520 1428.6864 1446.9997 1475.4552 1495.1565 1510.1106 1528.7458 1750.5384 3022.6194 3085.0217 3092.9162 3121.5222 3135.2809 3155.8277 3158.7642 3217.7297 Zero-point correction (Hartree): 0.137627 isoprene1NO3-34epoxy-2-yl.mtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75471788 Electronic state : 2-A Cartesian coordinates (Angs): O 2.933195 -0.282020 -1.053385 C 3.394728 -0.546875 0.250411 C 1.964250 -0.711718 -0.096331 C 0.952366 0.256618 0.317392 C -0.395353 -0.217052 0.701934 O -1.293489 0.179067 -0.377989 N -2.619663 -0.122419 -0.149031 O -2.890687 -0.695556 0.870680 O -3.344789 0.233983 -1.023895 H 4.016034 -1.428022 0.358602 H 3.693101 0.325161 0.822089 H 1.614550 -1.726572 -0.254620 C 1.252617 1.711722 0.364205 H -0.446646 -1.298492 0.814687 H -0.753200 0.255596 1.617721 H 2.183719 1.936566 -0.152169 H 1.330425 2.066918 1.397757 H 0.454179 2.285826 -0.109795 Rotational constants (GHz): 3.5621300 0.5659200 0.5579200 Vibrational harmonic frequencies (cm-1): 27.7310 49.0932 60.4712 69.2078 138.4346 163.7224 238.7004 269.7147 288.6921 351.8005 459.5284 565.0585 610.6016 731.1382 786.7394 822.2316 850.3419 922.9210 953.2506 972.3413 974.5704 994.4816 1015.1286 1042.0755 1103.8047 1156.9915 1172.3831 1241.5660 1270.6938 1287.6513 1365.2552 1371.0731 1404.4670 1429.9466 1442.8177 1481.4815 1493.8527 1507.7060 1526.3445 1751.3588 3024.4534 3075.0142 3089.3592 3120.6847 3138.7187 3150.2993 3156.4371 3215.1282 Zero-point correction (Hartree): 0.137454 isoprene1NO3-34epoxy-2-yl.mtpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97342387 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87551654 T1 diagnostic: 0.019010 E(MP2/Aug-CC-pVTZ) (Hartree): -549.85144193 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85878494 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.85670256 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86242253 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85528770 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84882363 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75742384 Electronic state : 2-A Cartesian coordinates (Angs): O 2.935387 -0.386818 -0.249657 C 2.172262 -1.226745 0.587683 C 1.530405 -0.454767 -0.497895 C 0.750512 0.752480 -0.232081 C -0.478918 1.015181 -1.011593 O -1.698651 0.858871 -0.220410 N -2.010048 -0.445516 0.091060 O -1.336902 -1.313332 -0.396060 O -2.943156 -0.547988 0.824008 H 2.326827 -2.290451 0.453093 H 2.059809 -0.882526 1.609718 H 1.264488 -1.005154 -1.393443 C 1.088198 1.636786 0.914743 H -0.563662 2.065736 -1.290987 H -0.556273 0.391213 -1.898676 H 2.135282 1.526115 1.192798 H 0.474470 1.406809 1.793110 H 0.901205 2.683392 0.668775 Rotational constants (GHz): 2.4697000 0.8510000 0.7456600 Vibrational harmonic frequencies (cm-1): 38.0909 56.1436 79.0567 108.0599 130.0874 198.0704 244.7781 270.8809 353.2933 411.6511 452.9278 564.0906 644.5004 708.0300 758.2912 823.3129 856.9689 917.8195 925.4459 962.2377 968.0868 1004.7609 1012.9844 1042.7052 1103.7996 1155.8430 1173.2780 1254.6630 1278.6345 1292.2141 1362.8644 1370.3133 1404.5662 1421.4570 1440.7962 1480.1354 1489.2847 1493.7388 1528.4529 1748.7578 3021.9562 3089.4017 3090.0927 3123.4439 3142.4184 3153.6423 3164.8253 3218.2214 Zero-point correction (Hartree): 0.137909 isoprene1NO3-34epoxy-2-yl.mtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75576912 Electronic state : 2-A Cartesian coordinates (Angs): O 3.287525 -0.254059 -0.479538 C 2.798673 -1.091453 0.542884 C 1.891944 -0.547394 -0.494438 C 0.975411 0.557538 -0.219641 C -0.413598 0.471943 -0.719272 O -1.201859 -0.117419 0.362723 N -2.548266 -0.230212 0.086535 O -2.926215 0.139896 -0.990887 O -3.178797 -0.697782 0.982638 H 3.102124 -2.129839 0.484257 H 2.778178 -0.650200 1.532933 H 1.594495 -1.226739 -1.286734 C 1.342069 1.620320 0.752120 H -0.832426 1.453385 -0.939092 H -0.507168 -0.167282 -1.595666 H 2.423357 1.701653 0.849332 H 0.920343 1.412228 1.742117 H 0.946728 2.587468 0.437709 Rotational constants (GHz): 3.2642600 0.5920500 0.5792900 Vibrational harmonic frequencies (cm-1): 27.1322 58.4922 62.8448 125.0379 136.6689 157.2873 235.1786 258.8404 313.9116 366.6886 467.5606 577.5506 604.8001 738.5420 777.9867 821.8978 860.5223 921.7875 950.7826 967.2684 983.1668 992.5177 1016.7510 1043.0271 1102.4177 1157.8429 1172.4169 1240.2653 1268.6093 1288.2011 1360.7721 1370.7487 1405.9519 1427.4461 1441.4357 1483.7927 1491.7308 1507.1431 1527.4583 1751.5601 3022.7736 3085.9003 3092.0523 3123.4515 3142.8739 3146.6713 3152.9843 3218.5580 Zero-point correction (Hartree): 0.137714 isoprene1NO3-34epoxy-2-yl.pcmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75360819 Electronic state : 2-A Cartesian coordinates (Angs): O 1.958668 -1.355065 -0.278163 C 2.896657 -0.549449 0.398529 C 1.901938 0.040499 -0.531790 C 0.726168 0.776353 -0.065715 C -0.064025 0.242761 1.071898 O -1.489837 0.390665 0.866988 N -2.016997 -0.448653 -0.099885 O -3.164454 -0.225936 -0.333812 O -1.294147 -1.277480 -0.571582 H 2.734420 -0.449627 1.466824 H 3.926456 -0.658946 0.079500 H 2.271556 0.329575 -1.510897 C 0.476911 2.161306 -0.547697 H 0.174229 -0.800391 1.268345 H 0.067746 0.831076 1.984404 H -0.590600 2.379972 -0.590599 H 0.901330 2.316880 -1.538836 H 0.926110 2.905739 0.121650 Rotational constants (GHz): 2.4468400 0.8724100 0.7493000 Vibrational harmonic frequencies (cm-1): 37.4826 60.7439 65.7936 68.8275 92.2104 179.8324 226.9078 270.9262 364.2847 391.1880 474.4871 510.2898 651.5293 711.0476 770.4344 821.9576 871.0793 916.4240 917.1357 950.2987 975.6850 1018.8403 1022.5634 1061.8622 1099.8292 1154.4773 1172.8295 1247.1123 1279.7042 1305.4396 1328.1136 1383.1619 1409.3072 1424.7530 1445.6108 1474.7687 1480.0727 1496.9557 1528.3527 1757.6402 3007.4373 3053.5813 3091.9426 3114.7368 3137.5435 3145.5215 3147.4110 3209.9841 Zero-point correction (Hartree): 0.137438 isoprene1NO3-34epoxy-2-yl.pcmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75433526 Electronic state : 2-A Cartesian coordinates (Angs): O 1.922501 -1.309890 -0.810395 C 2.710290 -1.239209 0.355530 C 2.230493 -0.008779 -0.313409 C 1.123226 0.791089 0.210774 C -0.102329 0.111497 0.687432 O -1.099475 0.311986 -0.356938 N -2.331072 -0.236101 -0.073359 O -3.140528 -0.051429 -0.927751 O -2.452859 -0.820358 0.968397 H 2.221452 -1.563064 1.268226 H 3.746756 -1.533266 0.239181 H 2.958003 0.531371 -0.910273 C 1.139379 2.273976 0.105370 H 0.038350 -0.958139 0.823967 H -0.489747 0.555066 1.605390 H 0.502197 2.617403 -0.716936 H 2.144748 2.652513 -0.072353 H 0.752271 2.736906 1.015628 Rotational constants (GHz): 2.3599100 0.7458400 0.6509100 Vibrational harmonic frequencies (cm-1): 29.5000 57.7537 63.1060 84.9616 114.2161 138.6112 220.5223 271.7569 324.3575 385.5946 474.5150 515.6505 612.3858 730.5074 795.4891 822.1219 861.5014 928.2890 955.9953 965.6697 997.8008 1000.3360 1013.1384 1039.0161 1103.0849 1156.2151 1173.6311 1235.7686 1281.5308 1304.6916 1326.7886 1379.2953 1411.3491 1437.5692 1445.7455 1474.7283 1493.2694 1500.6200 1530.3357 1750.9221 3025.1081 3080.5804 3082.8369 3116.9089 3137.1162 3153.5066 3154.7521 3211.0651 Zero-point correction (Hartree): 0.137533 isoprene1NO3-34epoxy-2-yl.pcppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75665271 Electronic state : 2-A Cartesian coordinates (Angs): O -2.699557 -0.709846 0.458674 C -2.052699 -1.283879 -0.656361 C -1.993494 0.175399 -0.414223 C -0.807927 0.845474 0.127099 C 0.016089 0.122840 1.124711 O 0.924882 -0.867224 0.537136 N 2.030035 -0.341281 -0.089829 O 2.707313 -1.163497 -0.623684 O 2.196087 0.846735 -0.031544 H -1.181467 -1.886851 -0.429225 H -2.710024 -1.658618 -1.432123 H -2.643174 0.796279 -1.021918 C -0.442082 2.197774 -0.374632 H 0.601319 0.798766 1.742267 H -0.602927 -0.519538 1.748901 H -1.334606 2.797133 -0.561320 H 0.115211 2.144785 -1.316357 H 0.196307 2.722023 0.334367 Rotational constants (GHz): 2.3021600 0.9039900 0.7449900 Vibrational harmonic frequencies (cm-1): 33.7766 61.7552 70.7710 135.7579 143.2321 187.2549 205.6938 318.3863 334.9140 417.1566 506.3474 510.9553 642.4715 708.6078 767.0706 822.5049 857.6151 899.1318 935.8875 958.7742 978.2251 1001.1321 1011.8976 1044.4947 1110.5939 1165.2575 1179.1607 1245.6163 1284.2146 1316.8321 1335.9624 1365.9376 1412.4924 1416.5619 1451.6786 1475.2471 1488.0543 1490.1781 1532.2203 1748.7309 3024.0129 3089.1761 3109.2810 3126.7981 3142.2594 3156.2099 3168.0325 3223.6603 Zero-point correction (Hartree): 0.138084 isoprene1NO3-34epoxy-2-yl.pgppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75532078 Electronic state : 2-A Cartesian coordinates (Angs): O -2.218340 -0.963885 -0.952573 C -3.036066 -0.594689 0.133316 C -1.563573 -0.659614 0.278497 C -0.735114 0.546052 0.317817 C 0.426262 0.556218 1.241616 O 1.411330 -0.466569 0.924214 N 2.134794 -0.218668 -0.226149 O 2.861424 -1.111767 -0.526766 O 1.967158 0.836254 -0.772693 H -3.507896 0.377839 0.046525 H -3.643711 -1.387817 0.552800 H -1.157376 -1.531204 0.781529 C -1.124907 1.764537 -0.437625 H 0.914889 1.527050 1.269231 H 0.158322 0.259433 2.257639 H -1.744432 1.502086 -1.294606 H -0.240807 2.291950 -0.794967 H -1.694734 2.464051 0.185714 Rotational constants (GHz): 2.5211700 0.7894700 0.7336700 Vibrational harmonic frequencies (cm-1): 37.9752 54.4358 77.0207 121.8426 130.4568 184.4776 226.0325 273.1273 365.1743 389.3379 468.9049 547.0622 643.0458 711.1406 752.8931 820.1348 860.5176 903.0225 935.6439 965.9930 975.8137 1001.2857 1016.4534 1041.5824 1106.0731 1157.7246 1175.0018 1262.0466 1271.8613 1290.7174 1341.7431 1382.6503 1404.0047 1426.6133 1441.7336 1483.4643 1489.5234 1491.3987 1527.3394 1757.6021 3012.7056 3074.8124 3100.0408 3120.8167 3144.8052 3151.0003 3153.4548 3214.6136 Zero-point correction (Hartree): 0.137795 isoprene1NO3-34epoxy-2-yl.phcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75625994 Electronic state : 2-A Cartesian coordinates (Angs): O 2.991540 -0.418004 0.177352 C 2.258027 -1.121873 -0.798977 C 1.590072 -0.587361 0.407246 C 0.755409 0.613578 0.364980 C -0.436869 0.651073 1.243814 O -1.402523 -0.407072 0.955921 N -2.086683 -0.245762 -0.228568 O -1.906669 0.770038 -0.843452 O -2.796980 -1.163978 -0.494075 H 2.125096 -0.601102 -1.740625 H 2.460061 -2.184405 -0.861686 H 1.358934 -1.300106 1.192472 C 1.055281 1.705654 -0.597257 H -0.190169 0.405559 2.278004 H -0.945784 1.610521 1.207117 H 0.557610 1.535089 -1.558148 H 2.127998 1.774458 -0.776036 H 0.698576 2.666023 -0.225931 Rotational constants (GHz): 2.4826900 0.8002300 0.7488500 Vibrational harmonic frequencies (cm-1): 22.8012 54.9372 79.6593 98.1993 149.0107 187.8440 226.0736 278.4572 369.4683 397.8856 455.5875 559.7325 643.5895 715.1698 748.1208 822.5061 853.6874 902.0151 939.8883 964.2560 974.3920 997.4149 1021.1153 1035.7832 1104.1698 1160.6054 1173.2478 1267.7745 1270.8052 1292.5916 1344.7081 1381.8599 1407.6212 1422.7193 1442.4723 1479.0574 1488.4008 1493.6162 1528.1647 1751.3887 3026.6110 3083.0709 3099.8205 3123.8969 3141.9168 3152.4346 3158.9919 3218.2077 Zero-point correction (Hartree): 0.137856 isoprene1NO3-34epoxy-2-yl.plmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75433527 Electronic state : 2-A Cartesian coordinates (Angs): O 1.924938 -1.308987 -0.811240 C 2.711320 -1.238428 0.355641 C 2.231218 -0.007930 -0.313024 C 1.122706 0.790802 0.210096 C -0.102460 0.110231 0.686361 O -1.100311 0.312382 -0.356870 N -2.331747 -0.236364 -0.073284 O -2.452778 -0.822286 0.967590 O -3.141729 -0.050370 -0.926859 H 2.221711 -1.563407 1.267533 H 3.748199 -1.531466 0.240283 H 2.959077 0.533178 -0.908633 C 1.138395 2.273860 0.106676 H 0.038533 -0.959625 0.821026 H -0.489263 0.552171 1.605406 H 0.501211 2.618218 -0.715235 H 2.143688 2.652934 -0.070404 H 0.751051 2.735436 1.017543 Rotational constants (GHz): 2.3608400 0.7454500 0.6505900 Vibrational harmonic frequencies (cm-1): 29.2674 57.8678 63.2934 85.0565 114.2895 138.5623 220.4199 271.6862 324.2769 385.6522 474.4182 515.5150 612.4248 730.4308 795.5249 822.0993 861.3958 928.3031 955.8022 965.6756 997.8255 1000.3810 1013.3163 1039.0801 1103.1489 1156.2183 1173.6759 1235.8462 1281.5488 1304.6821 1326.8891 1379.4006 1411.3775 1437.6721 1445.7984 1474.7233 1493.2712 1500.6149 1530.3243 1751.0911 3025.1310 3080.2465 3082.7229 3116.8002 3136.9961 3153.2993 3154.5224 3210.9466 Zero-point correction (Hartree): 0.137532 isoprene1NO3-34epoxy-2-yl.ptpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75625523 Electronic state : 2-A Cartesian coordinates (Angs): O -2.272738 -1.026272 -0.775632 C -3.047406 -0.471376 0.261420 C -1.572581 -0.550076 0.373398 C -0.723238 0.625391 0.196472 C 0.449489 0.822719 1.078827 O 1.709263 0.829671 0.345338 N 2.105483 -0.412169 -0.108780 O 3.075570 -0.374134 -0.797643 O 1.460126 -1.363929 0.234586 H -3.501999 0.487435 0.036394 H -3.657536 -1.172969 0.818025 H -1.162844 -1.338545 0.994955 C -1.061984 1.675029 -0.801140 H 0.469515 1.823784 1.512579 H 0.508715 0.082117 1.872863 H -1.506597 2.553055 -0.317885 H -1.764227 1.296590 -1.541483 H -0.166855 2.020910 -1.321047 Rotational constants (GHz): 2.6176000 0.8004600 0.7150300 Vibrational harmonic frequencies (cm-1): 42.9631 56.6847 77.6911 96.4488 118.0680 204.4018 238.2732 267.6258 336.3546 403.9541 457.5118 556.0272 642.0968 704.2068 765.3785 820.9660 855.9537 917.8248 920.1234 958.2171 969.7667 1004.1085 1016.8054 1038.0057 1105.9852 1156.6497 1173.8792 1253.1655 1278.8049 1289.9170 1364.6076 1372.6830 1401.0681 1422.2661 1439.9381 1480.3205 1486.9599 1496.2581 1525.5019 1755.0303 3016.4884 3082.4837 3089.7138 3119.3426 3148.1415 3150.0074 3165.0049 3213.2070 Zero-point correction (Hartree): 0.137731 isoprene1NO3-34epoxy-2-yl.ptppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75489441 Electronic state : 2-A Cartesian coordinates (Angs): O -2.370766 -0.612675 -1.089533 C -3.125563 -0.491839 0.093842 C -1.655324 -0.668449 0.140981 C -0.740538 0.437990 0.430305 C 0.400482 0.161157 1.334078 O 1.395282 -0.739119 0.753036 N 2.165740 -0.171464 -0.239264 O 2.014296 0.998536 -0.462172 O 2.912045 -0.941196 -0.756627 H -3.543080 0.490609 0.281118 H -3.761915 -1.336322 0.330584 H -1.296973 -1.661072 0.397530 C -0.922310 1.750483 -0.242370 H 0.898974 1.070707 1.658220 H 0.102964 -0.422722 2.205770 H -1.973104 2.044095 -0.269922 H -0.585488 1.704350 -1.282258 H -0.348899 2.530180 0.255152 Rotational constants (GHz): 2.6834500 0.7601500 0.7201000 Vibrational harmonic frequencies (cm-1): 33.5407 58.0521 78.9287 100.0385 127.6332 187.9243 214.3874 277.6157 354.8534 403.4186 476.7103 550.9410 640.8686 711.2200 746.5705 821.7152 871.2609 898.0949 938.9316 963.8555 973.3117 995.7830 1007.4311 1038.9311 1102.0855 1156.4670 1173.0116 1266.0410 1269.7043 1292.3136 1350.7317 1381.3838 1414.2930 1418.5615 1439.2162 1467.2034 1487.6866 1489.0165 1530.8903 1754.2666 3039.7346 3087.9415 3094.2850 3123.2455 3143.2804 3145.5291 3157.9177 3216.7303 Zero-point correction (Hartree): 0.137769 ################################################################################# Z-1-NO3-2,3-epoxy-isoprene-4-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-yl.ptttc 2.594e+42 0.17 0.17 1.956e+42 31.1 isoprene1NO3-23epoxy-4-yl.pptth 2.380e+42 0.38 0.38 1.254e+42 19.9 isoprene1NO3-23epoxy-4-yl.ptptc 1.248e+42 0.00 0.00 1.248e+42 19.8 isoprene1NO3-23epoxy-4-yl.pmptc 8.757e+41 0.19 0.19 6.384e+41 10.1 isoprene1NO3-23epoxy-4-yl.ptmtc 2.436e+42 0.89 0.89 5.451e+41 8.66 isoprene1NO3-23epoxy-4-yl.pppth 1.311e+42 0.98 0.98 2.520e+41 4 isoprene1NO3-23epoxy-4-yl.pmmtt 1.009e+42 0.94 0.94 2.072e+41 3.29 isoprene1NO3-23epoxy-4-yl.ppmth 1.536e+42 1.35 1.35 1.578e+41 2.51 isoprene1NO3-23epoxy-4-yl.pmttc 2.868e+42 2.60 2.60 3.548e+40 0.564 Total 6.293e+42 100 isoprene1NO3-23epoxy-4-yl.pmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75427186 Electronic state : 2-A Cartesian coordinates (Angs): C 0.010125 2.009420 -0.274869 C -1.148058 1.146851 -0.417943 C -1.301311 -0.257692 0.066045 O -1.886157 0.820656 0.765869 C -2.274026 -1.164034 -0.641771 C -0.243005 -1.028611 0.825618 O 1.008202 -0.364700 1.012636 N 1.787841 -0.307622 -0.130176 O 1.373895 -0.854023 -1.113564 O 2.799578 0.297813 0.026210 H 0.356451 2.577960 -1.122294 H 0.498064 2.121397 0.678970 H -1.781000 1.371983 -1.272823 H -1.770584 -1.710898 -1.438839 H -3.088093 -0.579128 -1.063684 H -2.699224 -1.886111 0.058329 H -0.586676 -1.183260 1.847753 H -0.070302 -1.992158 0.352130 Rotational constants (GHz): 2.3149400 1.0790600 0.9310400 Vibrational harmonic frequencies (cm-1): 28.6135 96.4215 114.8222 198.9833 230.4318 252.3544 271.8717 292.6469 336.8170 375.2924 422.5542 490.2572 528.4185 562.6049 669.6783 707.5545 744.2168 815.3669 825.7790 910.6663 926.3677 962.8938 985.7408 1076.2277 1083.9503 1107.2275 1134.6423 1171.0707 1242.6916 1328.8042 1366.0781 1384.1678 1412.3290 1425.8140 1452.5545 1478.8183 1480.2528 1492.9541 1501.6331 1763.0972 3059.3466 3104.3686 3124.4384 3128.1244 3158.1407 3161.1266 3196.2766 3308.3226 Zero-point correction (Hartree): 0.136446 isoprene1NO3-23epoxy-4-yl.pmptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75537843 Electronic state : 2-A Cartesian coordinates (Angs): C 1.506842 2.085544 0.152411 C 1.783528 0.772620 -0.393707 C 1.117029 -0.473466 0.082794 O 0.736080 0.119040 -1.132349 C 1.810503 -1.801555 -0.017056 C 0.094166 -0.386878 1.209172 O -0.997983 0.469036 0.891608 N -1.841400 -0.048569 -0.087413 O -1.692768 -1.195926 -0.392784 O -2.638336 0.742313 -0.475216 H 0.494549 2.382434 0.373771 H 2.314361 2.781921 0.307660 H 2.766225 0.630637 -0.831616 H 2.275705 -2.068165 0.932810 H 2.576015 -1.773295 -0.789269 H 1.080542 -2.570942 -0.273239 H -0.273718 -1.377659 1.468437 H 0.527768 0.081768 2.091561 Rotational constants (GHz): 2.1379000 1.1403500 0.9304300 Vibrational harmonic frequencies (cm-1): 45.0669 79.1136 120.5137 191.7673 208.4702 226.1218 262.9784 290.6339 340.7481 364.7777 461.7274 501.3161 517.8837 562.3258 661.2894 705.1303 751.5833 818.2611 838.4061 891.6207 923.0580 962.9762 990.0936 1064.9458 1090.4271 1102.0557 1142.6674 1170.6893 1251.8983 1308.3080 1356.1915 1383.5124 1411.8930 1417.1895 1455.4024 1479.3589 1483.6812 1493.8977 1501.1858 1774.1946 3061.8364 3099.9353 3130.1152 3148.8584 3150.7770 3157.8848 3195.3145 3305.5144 Zero-point correction (Hartree): 0.136357 isoprene1NO3-23epoxy-4-yl.pmttc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75113970 Electronic state : 2-A Cartesian coordinates (Angs): C -1.171025 2.092172 -0.587148 C -1.927878 0.921378 -0.190513 C -1.406867 -0.459830 0.020244 O -1.702936 0.363603 1.118684 C -2.336604 -1.628951 -0.184998 C 0.034526 -0.865517 -0.167576 O 0.888675 0.235019 0.144215 N 2.233644 -0.047549 0.022738 O 2.539858 -1.155607 -0.318196 O 2.931089 0.881849 0.280150 H -0.221798 2.320333 -0.135860 H -1.595275 2.765182 -1.314227 H -2.979933 0.945489 -0.461045 H -2.234533 -2.039296 -1.189702 H -3.366032 -1.311889 -0.035831 H -2.113183 -2.417765 0.534735 H 0.265252 -1.697416 0.499421 H 0.203592 -1.186210 -1.195530 Rotational constants (GHz): 2.4443100 0.8633300 0.6974500 Vibrational harmonic frequencies (cm-1): 34.5055 63.9923 120.3894 144.8962 164.8786 212.6790 254.3752 269.2756 285.9893 344.5546 422.2958 490.4626 517.7086 557.0888 641.3316 720.1722 786.0815 819.7592 832.3808 911.9123 963.5943 969.9599 990.1985 1075.0339 1089.6569 1122.6459 1141.7523 1172.8632 1235.9883 1299.9636 1365.3863 1384.8224 1415.3252 1435.6855 1455.6641 1481.9044 1490.8769 1499.6375 1512.9656 1759.6990 3065.2943 3079.3291 3127.9534 3133.5194 3134.9389 3161.5511 3202.8132 3318.0747 Zero-point correction (Hartree): 0.135965 isoprene1NO3-23epoxy-4-yl.ppmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75348207 Electronic state : 2-A Cartesian coordinates (Angs): C 1.827426 1.956096 0.275297 C 1.970298 0.634342 -0.303543 C 1.137601 -0.548856 0.072783 O 0.892412 0.165102 -1.119723 C 1.666511 -1.942686 -0.119255 C 0.053610 -0.397971 1.113260 O -1.197901 -0.836487 0.566530 N -1.947055 0.157648 -0.060760 O -1.642580 1.298567 0.128532 O -2.847855 -0.285649 -0.696548 H 2.700726 2.518802 0.561188 H 0.848085 2.397000 0.374970 H 2.952526 0.382859 -0.692685 H 2.137077 -2.308011 0.793543 H 2.394609 -1.959782 -0.927446 H 0.846255 -2.614187 -0.377770 H 0.224587 -1.074819 1.947989 H -0.039771 0.616780 1.483952 Rotational constants (GHz): 2.1905500 1.0459300 0.8478800 Vibrational harmonic frequencies (cm-1): 39.7753 66.5977 88.7009 191.1722 214.6176 246.1807 256.8968 269.8609 300.8692 431.9602 467.0954 478.8047 517.0620 570.7994 673.9760 683.0620 759.6680 814.6612 845.7409 895.0502 915.3034 960.0171 998.5101 1059.9088 1069.4347 1105.1938 1120.9915 1169.9405 1260.6916 1313.8846 1348.5797 1382.8180 1413.8756 1425.3356 1440.8763 1478.0842 1485.8925 1495.9210 1504.1457 1771.9040 3063.6833 3121.1560 3132.4312 3140.6481 3157.4404 3189.0012 3192.6231 3302.1992 Zero-point correction (Hartree): 0.136310 isoprene1NO3-23epoxy-4-yl.pppth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75412128 Electronic state : 2-A Cartesian coordinates (Angs): C -3.094143 -1.009391 0.477659 C -2.431361 0.233950 0.129324 C -0.957180 0.393066 -0.042341 O -1.819229 0.322911 -1.159934 C -0.320397 1.733786 0.195165 C -0.096029 -0.824783 0.170011 O 1.120632 -0.744637 -0.592912 N 2.213004 -0.202873 0.063228 O 2.094335 0.084624 1.221286 O 3.166399 -0.097828 -0.639962 H -3.848008 -1.020254 1.247450 H -2.874267 -1.918794 -0.057572 H -2.941916 1.142656 0.434832 H 0.052402 1.813574 1.214935 H -1.048994 2.520294 0.010821 H 0.515602 1.881743 -0.490523 H 0.136935 -0.971939 1.221230 H -0.585216 -1.707503 -0.230491 Rotational constants (GHz): 3.1624000 0.7547000 0.7251800 Vibrational harmonic frequencies (cm-1): 40.5642 67.9713 109.5431 182.9504 215.6666 252.4644 270.0174 284.7584 303.6278 426.1229 451.3595 469.2385 510.1923 547.7803 679.5975 690.4329 755.5813 817.0262 832.4568 899.6775 922.8384 965.0732 989.6775 1060.7160 1071.1120 1104.6953 1125.1228 1164.8799 1274.0581 1324.2764 1343.9583 1381.4497 1417.2114 1421.1469 1445.9021 1470.7473 1479.6479 1490.8292 1512.4685 1761.1815 3068.3546 3127.9558 3137.5441 3138.8515 3162.9111 3185.8040 3195.9496 3302.9393 Zero-point correction (Hartree): 0.136358 isoprene1NO3-23epoxy-4-yl.pptth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75473328 Electronic state : 2-A Cartesian coordinates (Angs): C 2.660435 -1.664392 -0.059603 C 2.489351 -0.225394 0.008652 C 1.184623 0.489519 -0.118742 O 1.796910 0.310267 1.139817 C 1.149945 1.902074 -0.632753 C -0.046217 -0.339016 -0.358203 O -1.139082 0.415639 0.194212 N -2.371034 -0.187898 0.046584 O -2.402484 -1.250383 -0.509317 O -3.265460 0.449194 0.504881 H 3.454306 -2.083615 -0.655413 H 2.027747 -2.321905 0.513998 H 3.346244 0.366849 -0.298670 H 0.917275 1.917823 -1.697641 H 2.114408 2.378796 -0.471854 H 0.386423 2.472860 -0.105868 H -0.214251 -0.488759 -1.424720 H 0.017193 -1.301242 0.141235 Rotational constants (GHz): 2.7459900 0.7432000 0.6476900 Vibrational harmonic frequencies (cm-1): 44.2641 62.1553 116.3077 148.4808 183.5112 216.5665 232.1031 258.4878 288.1764 373.6801 448.0660 473.6585 507.2312 546.2086 648.0192 722.8618 798.0776 822.0649 843.7903 903.8371 955.8534 969.6100 998.3727 1058.9132 1080.1729 1108.2051 1128.8224 1166.5704 1254.8761 1308.3595 1337.6265 1384.5227 1419.2128 1431.1232 1448.1282 1481.5204 1486.8103 1500.4950 1508.9419 1759.4171 3071.6376 3096.7321 3139.8289 3143.3089 3159.6004 3172.8388 3194.1189 3301.8147 Zero-point correction (Hartree): 0.136018 isoprene1NO3-23epoxy-4-yl.ptmtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75399581 Electronic state : 2-A Cartesian coordinates (Angs): C 2.564904 -1.543894 -0.255069 C 2.218169 -0.156462 -0.489147 C 0.993892 0.521391 0.029056 O 2.250536 0.738606 0.632544 C 0.415729 1.685615 -0.725479 C 0.049465 -0.250415 0.916718 O -0.958825 -0.914186 0.138606 N -2.155194 -0.232120 -0.021400 O -2.920995 -0.809934 -0.724659 O -2.290336 0.816927 0.541292 H 2.501541 -1.971986 0.731927 H 2.906562 -2.156832 -1.072551 H 2.613745 0.281519 -1.400385 H -0.354979 1.355559 -1.422281 H 1.202401 2.184782 -1.287456 H -0.032953 2.399215 -0.034361 H 0.569238 -1.057412 1.423771 H -0.415190 0.401293 1.652407 Rotational constants (GHz): 2.7286000 0.8308900 0.7322600 Vibrational harmonic frequencies (cm-1): 30.4319 67.8289 93.3325 164.1269 209.8203 220.8591 246.5183 269.1312 350.8311 390.5008 441.1723 481.1198 504.0048 547.4112 677.0613 688.3317 739.0393 815.8219 833.5216 890.1462 924.0628 981.9984 991.5231 1071.9106 1075.2921 1091.8021 1131.6107 1170.4435 1266.1224 1312.7905 1349.3274 1379.9917 1419.2417 1422.1689 1445.4994 1479.8229 1484.7374 1494.0624 1503.4068 1762.7022 3068.1736 3126.1289 3138.6098 3145.3901 3156.3293 3183.4941 3196.0019 3302.6508 Zero-point correction (Hartree): 0.136089 isoprene1NO3-23epoxy-4-yl.ptptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75552266 Electronic state : 2-A Cartesian coordinates (Angs): C -1.840277 1.855953 -0.051068 C -1.867406 0.480138 -0.505016 C -0.977272 -0.602024 0.001578 O -2.320442 -0.513445 0.426547 C -0.641198 -1.772308 -0.880692 C -0.013441 -0.336310 1.136255 O 1.351336 -0.604241 0.785172 N 1.916659 0.321000 -0.073741 O 1.252399 1.270668 -0.380216 O 3.024956 0.038384 -0.402054 H -1.822994 2.087280 1.001595 H -1.806604 2.658463 -0.768847 H -2.231603 0.322434 -1.516020 H 0.264943 -1.585835 -1.456569 H -1.464349 -1.955573 -1.567773 H -0.481122 -2.668081 -0.278754 H -0.109884 0.671416 1.531065 H -0.193433 -1.060724 1.929555 Rotational constants (GHz): 2.3859500 0.9888200 0.8384600 Vibrational harmonic frequencies (cm-1): 42.8892 69.7584 105.0441 179.4138 210.3945 247.9793 257.0548 283.1859 351.8760 384.1337 412.6961 483.2714 500.9059 554.2040 664.2477 703.2468 751.9115 824.2248 831.9914 891.0366 930.4766 977.6271 990.2811 1061.6205 1087.3627 1094.8711 1143.7895 1171.0575 1272.0321 1310.8961 1338.1259 1385.6778 1415.0424 1420.7419 1445.0868 1478.7331 1481.4987 1490.8418 1501.6965 1760.0111 3066.1510 3107.6214 3134.2512 3141.3010 3159.4998 3169.9878 3196.0609 3304.5977 Zero-point correction (Hartree): 0.136203 isoprene1NO3-23epoxy-4-yl.ptttc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75513189 Electronic state : 2-A Cartesian coordinates (Angs): C -1.752254 1.989251 -0.428247 C -2.135206 0.591301 -0.418692 C -1.281367 -0.516323 0.097296 O -2.367044 -0.029932 0.854145 C -1.426695 -1.905808 -0.453555 C 0.059117 -0.182476 0.697975 O 0.975294 -0.166242 -0.409148 N 2.286146 0.080683 -0.052556 O 2.515852 0.267505 1.109124 O 3.033918 0.076784 -0.978491 H -1.308290 2.446349 0.440940 H -1.921436 2.586219 -1.308923 H -2.844390 0.287313 -1.182051 H -0.682400 -2.088933 -1.227363 H -2.420947 -2.041819 -0.873449 H -1.285332 -2.637363 0.343732 H 0.047000 0.787262 1.187070 H 0.367041 -0.944401 1.414229 Rotational constants (GHz): 2.5049000 0.7720700 0.7077400 Vibrational harmonic frequencies (cm-1): 39.4570 56.4565 120.8125 149.0094 182.6020 213.9116 245.7249 258.6342 321.8947 383.2008 404.6173 482.8160 504.9278 553.0418 645.1016 720.0623 787.3981 822.0862 837.8213 903.3524 957.4382 986.6465 999.3617 1071.4618 1083.9049 1104.3367 1131.4589 1169.3336 1241.7438 1295.7829 1345.3715 1383.5663 1416.5167 1432.0608 1448.2410 1482.8491 1488.3986 1503.5741 1519.3563 1760.7843 3065.9151 3096.5682 3136.8358 3148.2755 3161.2141 3170.4102 3194.8017 3302.5946 Zero-point correction (Hartree): 0.136079 ################################################################################# E-1-NO3-2,3-epoxy-isoprene-4-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-yl.mtptp 2.242e+42 0.00 0.00 2.242e+42 31.4 isoprene1NO3-23epoxy-4-yl.mtttt 3.385e+42 0.44 0.44 1.617e+42 22.6 isoprene1NO3-23epoxy-4-yl.mmptp 1.433e+42 0.27 0.27 9.053e+41 12.7 isoprene1NO3-23epoxy-4-yl.mpttp 2.525e+42 0.62 0.62 8.889e+41 12.4 isoprene1NO3-23epoxy-4-yl.mmmtp 1.674e+42 0.84 0.84 4.076e+41 5.71 isoprene1NO3-23epoxy-4-yl.mtmmh 1.965e+42 1.16 1.16 2.761e+41 3.87 isoprene1NO3-23epoxy-4-yl.mmttp 2.312e+42 1.28 1.28 2.665e+41 3.73 isoprene1NO3-23epoxy-4-yl.mpmtp 4.831e+42 1.79 1.79 2.366e+41 3.31 isoprene1NO3-23epoxy-4-yl.mpptt 1.472e+42 1.15 1.15 2.127e+41 2.98 isoprene1NO3-23epoxy-4-yl.mpmmh 1.533e+42 1.69 1.69 8.874e+40 1.24 Total 7.142e+42 100 isoprene1NO3-23epoxy-4-yl.mmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75473552 Electronic state : 2-A Cartesian coordinates (Angs): C 1.948470 1.878944 0.330105 C 1.045404 0.953404 -0.325347 C 1.064516 -0.515727 -0.080794 O 1.601854 0.024414 -1.268418 C 2.036789 -1.143606 0.878899 C -0.182393 -1.348760 -0.283774 O -1.306511 -0.615204 -0.776907 N -1.952895 0.140402 0.188560 O -1.560823 0.056368 1.318287 O -2.842214 0.796453 -0.252234 H 2.992421 1.638939 0.446954 H 1.578930 2.823029 0.694597 H 0.102316 1.375961 -0.654959 H 1.629212 -1.125849 1.889809 H 2.984234 -0.613209 0.867968 H 2.223809 -2.182266 0.600096 H -0.000619 -2.073677 -1.076613 H -0.455207 -1.867521 0.631862 Rotational constants (GHz): 2.2751900 0.9628800 0.8748700 Vibrational harmonic frequencies (cm-1): 39.2251 72.4660 92.9262 167.4736 190.1059 227.0555 249.0068 287.1587 352.0417 383.1528 446.0930 488.7801 511.1274 560.7942 666.9669 711.8795 720.7983 822.3418 825.9303 904.7618 926.2716 970.1078 981.1291 1058.3292 1095.3871 1122.0660 1141.7448 1170.7532 1253.8636 1323.2307 1338.8999 1382.2493 1415.1783 1428.1006 1453.1878 1471.9240 1479.1231 1492.0817 1506.6067 1762.3052 3065.6828 3102.8056 3129.7250 3159.9006 3161.1085 3177.4957 3196.2669 3304.3092 Zero-point correction (Hartree): 0.136211 isoprene1NO3-23epoxy-4-yl.mmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75550286 Electronic state : 2-A Cartesian coordinates (Angs): C -2.736840 -1.441820 0.015437 C -1.392766 -0.945452 0.226655 C -1.009209 0.487940 0.091113 O -0.685661 -0.433815 -0.920216 C -1.998429 1.564802 -0.247752 C 0.178724 0.988482 0.890416 O 1.182408 -0.012521 1.014188 N 2.006430 -0.141424 -0.108268 O 2.001949 0.746106 -0.906683 O 2.648747 -1.140620 -0.086594 H -3.332858 -1.080841 -0.806686 H -3.135835 -2.208305 0.658979 H -0.760723 -1.534606 0.882765 H -2.339005 2.068047 0.658021 H -2.862501 1.154886 -0.762313 H -1.526595 2.304349 -0.895762 H 0.597365 1.888867 0.444345 H -0.113286 1.200660 1.917765 Rotational constants (GHz): 2.5390400 0.9442500 0.8280700 Vibrational harmonic frequencies (cm-1): 49.4482 64.9418 114.0512 152.0963 183.2821 217.1649 238.6574 292.8610 347.9979 400.1623 413.9713 490.9854 514.4615 571.1977 678.2502 689.0428 714.9838 813.6186 828.9110 893.7892 916.9073 968.1810 987.4423 1048.2409 1097.8030 1116.8862 1148.5482 1171.3792 1252.8189 1308.8223 1347.3654 1382.2497 1416.8144 1426.3822 1454.7501 1474.1613 1483.6881 1490.2155 1508.9928 1779.4216 3068.0619 3101.4412 3130.7083 3151.4093 3158.4944 3174.5730 3194.2838 3301.8037 Zero-point correction (Hartree): 0.136079 isoprene1NO3-23epoxy-4-yl.mmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75376347 Electronic state : 2-A Cartesian coordinates (Angs): C 2.997570 -1.281597 -0.522828 C 1.653717 -0.934615 -0.105031 C 1.189054 0.470800 0.068515 O 1.496031 -0.321010 1.188767 C 2.092136 1.644398 -0.199395 C -0.269266 0.830354 -0.080541 O -1.041135 -0.372697 -0.024880 N -2.405350 -0.170702 -0.056798 O -2.795830 0.959970 -0.142151 O -3.030278 -1.181661 0.001002 H 3.851559 -0.758419 -0.125056 H 3.152620 -2.094154 -1.213270 H 0.882512 -1.661662 -0.327999 H 2.044427 1.935091 -1.248692 H 3.119406 1.396476 0.050071 H 1.789492 2.497955 0.409244 H -0.565285 1.489990 0.736011 H -0.446848 1.336782 -1.028951 Rotational constants (GHz): 2.9639100 0.7311700 0.6332700 Vibrational harmonic frequencies (cm-1): 49.0820 67.2553 119.5659 138.1536 159.1314 204.6450 249.3069 263.6951 283.6798 343.3430 422.5741 489.6128 512.8674 574.1290 633.3576 721.6580 773.4154 821.2313 829.5240 915.2133 961.5415 975.8818 988.4865 1052.7446 1107.8211 1115.6966 1142.9438 1169.1417 1247.8007 1294.3369 1350.6577 1376.5119 1419.6755 1434.6454 1452.3510 1474.2133 1491.8376 1501.8288 1510.9448 1760.0322 3068.4339 3080.7321 3130.7391 3136.4853 3176.4771 3179.2600 3196.5540 3303.9214 Zero-point correction (Hartree): 0.135945 isoprene1NO3-23epoxy-4-yl.mpmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75309569 Electronic state : 2-A Cartesian coordinates (Angs): C -3.468088 0.131610 -0.101465 C -2.218646 -0.483302 0.297322 C -0.879767 0.152898 0.115522 O -1.307052 -0.888448 -0.729629 C -0.711977 1.508262 -0.508933 C 0.153638 -0.231881 1.153296 O 1.443825 0.361472 0.945995 N 2.147014 -0.146545 -0.135158 O 1.636567 -1.033530 -0.754614 O 3.196077 0.391137 -0.302203 H -3.550986 0.636870 -1.049607 H -4.333036 0.061700 0.537138 H -2.286586 -1.195118 1.116487 H -0.603173 2.273307 0.259555 H -1.566027 1.750267 -1.134363 H 0.182850 1.525123 -1.131893 H -0.116315 0.178741 2.124966 H 0.237880 -1.315645 1.212976 Rotational constants (GHz): 3.4781000 0.7745200 0.7525000 Vibrational harmonic frequencies (cm-1): 48.2126 66.2167 97.9558 168.6823 182.0256 219.8163 243.7923 295.8136 357.6151 367.3426 389.8734 485.0292 499.6783 577.6276 655.7982 707.8915 759.8407 822.8217 829.2237 884.4478 929.6734 964.8971 993.7674 1060.6853 1072.6741 1107.7915 1137.1561 1167.4752 1278.3630 1297.0192 1355.2138 1375.6682 1411.3588 1428.7499 1447.6705 1470.3936 1475.9621 1488.0324 1507.2307 1765.7416 3074.0329 3099.0534 3125.1262 3136.9185 3157.5271 3176.4959 3196.4649 3304.2543 Zero-point correction (Hartree): 0.135927 isoprene1NO3-23epoxy-4-yl.mpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75282303 Electronic state : 2-A Cartesian coordinates (Angs): C -3.366896 -0.602730 -0.178721 C -1.979724 -0.762333 0.208530 C -0.979534 0.344197 0.161542 O -0.984694 -0.671186 -0.819499 C -1.335241 1.727952 -0.303459 C 0.177538 0.258058 1.122945 O 1.375336 0.751454 0.502016 N 2.181125 -0.211199 -0.106892 O 1.950962 -1.362133 0.112278 O 3.043116 0.274886 -0.766690 H -3.629220 -0.039307 -1.058858 H -4.145313 -1.071958 0.399810 H -1.779211 -1.546844 0.932113 H -1.659139 2.339905 0.538760 H -2.132158 1.694437 -1.040504 H -0.462938 2.199359 -0.755772 H 0.028969 0.925256 1.970572 H 0.336523 -0.757497 1.472269 Rotational constants (GHz): 3.0173100 0.8021800 0.7287400 Vibrational harmonic frequencies (cm-1): 25.4520 61.7753 75.9022 144.1690 164.0789 196.1458 256.9235 282.7046 327.4665 389.0884 424.9191 486.3238 496.6690 580.5942 662.3870 685.3987 755.5120 813.6122 844.1340 886.7076 917.5206 957.4152 997.6674 1059.8369 1066.6895 1114.2395 1123.9373 1169.5668 1271.3270 1294.1047 1364.5640 1377.1652 1419.0136 1429.0923 1448.2640 1473.6232 1475.5913 1491.5163 1509.7908 1773.7580 3073.3123 3110.0780 3138.2230 3140.8142 3175.5677 3178.7977 3197.5035 3305.6946 Zero-point correction (Hartree): 0.135812 isoprene1NO3-23epoxy-4-yl.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75423514 Electronic state : 2-A Cartesian coordinates (Angs): C -3.480181 0.485029 0.243199 C -2.349225 -0.418274 0.313420 C -0.952675 -0.024935 -0.034989 O -1.726731 -0.812164 -0.916116 C -0.606614 1.358658 -0.505500 C 0.131600 -0.794672 0.675231 O 1.312599 -0.914994 -0.137390 N 2.282576 0.054082 0.057233 O 2.107368 0.866919 0.921329 O 3.202506 -0.059239 -0.687859 H -4.226640 0.475095 1.020020 H -3.595553 1.155560 -0.592155 H -2.443343 -1.230853 1.028628 H -0.297882 1.983193 0.331366 H -1.458399 1.815150 -1.000923 H 0.214933 1.313662 -1.221867 H 0.388361 -0.343148 1.629604 H -0.182867 -1.826243 0.816816 Rotational constants (GHz): 3.6115100 0.7202300 0.6863100 Vibrational harmonic frequencies (cm-1): 49.1764 64.2892 98.8263 180.9659 202.4388 213.8978 248.3805 300.7609 303.6585 388.6234 434.1070 492.6180 499.3919 584.7261 667.3584 691.9226 752.6582 816.4274 838.7444 890.4193 921.6875 966.9312 992.9620 1049.0948 1084.0199 1107.3915 1127.2022 1169.3452 1277.6267 1298.8388 1364.6786 1376.2884 1417.9159 1429.6635 1449.6134 1469.6513 1472.2890 1491.0185 1511.5009 1760.8008 3074.5981 3117.2678 3134.0598 3141.2999 3176.3993 3178.3137 3199.0752 3307.2081 Zero-point correction (Hartree): 0.136203 isoprene1NO3-23epoxy-4-yl.mpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75485839 Electronic state : 2-A Cartesian coordinates (Angs): C 3.639173 -0.385749 -0.198310 C 2.270424 -0.749574 0.108532 C 1.109881 0.170789 -0.077686 O 1.632235 -0.086889 1.207006 C 1.269486 1.567140 -0.608280 C -0.210490 -0.496359 -0.351004 O -1.215705 0.373383 0.198392 N -2.507892 -0.077773 0.022763 O -2.655045 -1.121482 -0.550178 O -3.328546 0.654025 0.477353 H 4.025309 0.580457 0.081280 H 4.288338 -1.093890 -0.686027 H 2.042418 -1.810069 0.052172 H 1.095064 1.584537 -1.684353 H 2.268650 1.942913 -0.409053 H 0.546332 2.227871 -0.132457 H -0.381501 -0.611442 -1.421079 H -0.263720 -1.465739 0.140064 Rotational constants (GHz): 3.7750600 0.6406600 0.6059400 Vibrational harmonic frequencies (cm-1): 49.9805 61.4670 108.9272 137.0231 164.9033 190.5190 257.3090 265.6336 283.3324 366.8692 407.8893 489.3021 501.7163 589.0224 636.5979 719.9698 792.7497 822.2847 845.6463 900.7113 956.3644 969.3217 1001.9316 1064.7873 1077.8352 1113.4710 1129.6760 1170.6724 1262.4195 1283.4602 1361.2332 1374.8455 1424.4104 1432.0889 1451.3338 1474.1834 1486.4344 1502.7225 1511.4420 1759.1977 3077.2521 3093.2760 3138.9928 3144.2733 3157.2088 3177.3439 3197.3962 3305.6703 Zero-point correction (Hartree): 0.135986 isoprene1NO3-23epoxy-4-yl.mtmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75418739 Electronic state : 2-A Cartesian coordinates (Angs): C -3.058819 -0.645200 1.007290 C -2.132417 -0.646728 -0.106170 C -0.969697 0.280374 -0.222262 O -2.140858 0.496304 -0.978256 C -0.646119 1.286245 0.844375 C 0.173693 -0.172623 -1.099579 O 1.163237 -0.886984 -0.343929 N 2.228845 -0.136647 0.130273 O 2.284244 1.021804 -0.169441 O 2.978112 -0.776171 0.796710 H -3.428310 0.282044 1.412983 H -3.392965 -1.578162 1.429943 H -2.028046 -1.590985 -0.632081 H 0.057004 0.867309 1.564976 H -1.546679 1.580930 1.375466 H -0.191194 2.170712 0.399346 H -0.180900 -0.895974 -1.830328 H 0.631442 0.668615 -1.614814 Rotational constants (GHz): 3.0188600 0.7423500 0.7287600 Vibrational harmonic frequencies (cm-1): 39.0142 63.4375 95.1295 179.6809 204.5937 211.3675 242.3276 296.2441 305.5699 442.6122 447.3283 467.7776 514.8356 542.3908 677.7464 687.7642 724.6379 815.6946 834.2270 893.7508 924.6761 982.5670 998.2476 1054.0015 1077.5839 1098.7425 1139.1356 1173.2799 1279.1010 1290.6753 1369.7349 1372.4150 1416.4172 1427.1810 1448.2686 1472.4865 1487.1407 1497.3755 1505.5641 1764.0990 3073.7739 3112.7343 3139.2428 3142.8127 3168.1582 3173.3199 3196.9119 3305.3156 Zero-point correction (Hartree): 0.136182 isoprene1NO3-23epoxy-4-yl.mtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97462475 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87654080 T1 diagnostic: 0.016307 E(MP2/Aug-CC-pVTZ) (Hartree): -549.85671625 E(MP3/Aug-CC-pVTZ) (Hartree): -549.86141445 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.85968505 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86322943 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85516603 E(UHF/Aug-CC-pVTZ) (Hartree): -547.85082763 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75590458 Electronic state : 2-A Cartesian coordinates (Angs): C 2.442227 1.467778 0.586440 C 1.633184 0.737904 -0.367673 C 0.942218 -0.544501 -0.055871 O 2.127880 -0.534851 -0.820924 C 1.003606 -1.181914 1.302375 C -0.242397 -0.936755 -0.909481 O -1.484572 -0.902794 -0.193838 N -1.992773 0.365381 0.030178 O -1.419191 1.292297 -0.468672 O -2.971151 0.362014 0.706584 H 3.140531 0.950696 1.223809 H 2.352786 2.539037 0.657629 H 1.169948 1.328443 -1.150671 H 0.174921 -0.843411 1.923764 H 1.937589 -0.933431 1.797913 H 0.935813 -2.266725 1.208941 H -0.300816 -0.331902 -1.811312 H -0.158116 -1.988769 -1.181265 Rotational constants (GHz): 2.4465400 0.9019700 0.8194800 Vibrational harmonic frequencies (cm-1): 36.9924 64.2786 98.7126 136.1975 198.5164 224.4967 240.8045 283.8012 346.7702 399.9167 443.5256 465.7876 509.8925 548.8263 666.1551 698.3831 737.6672 822.5867 831.4285 895.4765 929.4782 974.7475 998.4574 1055.1115 1073.5785 1099.8224 1148.4029 1172.8589 1279.9044 1287.6871 1364.7488 1375.3536 1415.1532 1426.5282 1447.9409 1472.9685 1480.2325 1491.0824 1505.7356 1762.7948 3070.8195 3100.9089 3134.9676 3159.1880 3160.7430 3175.3639 3197.1783 3305.6911 Zero-point correction (Hartree): 0.136047 isoprene1NO3-23epoxy-4-yl.mtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75502343 Electronic state : 2-A Cartesian coordinates (Angs): C -3.112437 -0.947747 -0.832826 C -1.988265 -0.034507 -0.852492 C -1.136660 0.257799 0.335534 O -2.108639 1.182536 -0.097486 C -1.356418 -0.397307 1.667527 C 0.263206 0.750750 0.067173 O 1.090586 -0.422883 0.036132 N 2.435469 -0.161275 -0.142082 O 2.761974 0.985069 -0.267489 O 3.107775 -1.143207 -0.149937 H -3.264989 -1.631130 -1.651527 H -3.808182 -0.942801 -0.010084 H -1.503582 0.100106 -1.814769 H -0.710187 -1.268101 1.769343 H -2.390584 -0.709470 1.780296 H -1.117414 0.306019 2.466456 H 0.314169 1.272604 -0.886430 H 0.602366 1.415643 0.862038 Rotational constants (GHz): 3.0576700 0.6644800 0.6494200 Vibrational harmonic frequencies (cm-1): 41.6709 58.1726 107.6449 132.5992 166.4285 188.8554 254.5637 267.6496 282.4765 365.5391 446.6501 469.0140 509.0726 548.3053 650.2451 716.3573 769.6594 821.9331 837.6176 908.9196 956.2018 986.1260 1003.5213 1054.0606 1089.4873 1106.6013 1138.1928 1171.4291 1245.4353 1284.4034 1366.1207 1369.2595 1424.5669 1426.4892 1450.5562 1474.7184 1486.4791 1509.1715 1516.6235 1762.0557 3072.4015 3087.0095 3140.1876 3143.5838 3150.8501 3175.3929 3197.0230 3305.7564 Zero-point correction (Hartree): 0.135863 ################################################################################# 4-NO3-1,2-epoxy-isoprene-3-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- isoprene4NO3-12epoxy-3-yl.mlmmt 2.479e+42 0.00 0.00 2.479e+42 41.6 isoprene4NO3-12epoxy-3-yl.plpmt 1.563e+42 0.30 0.30 9.413e+41 15.8 isoprene4NO3-12epoxy-3-yl.mlmtt 3.529e+42 0.82 0.82 8.781e+41 14.7 isoprene4NO3-12epoxy-3-yl.phcmt 3.162e+42 1.39 1.39 3.003e+41 5.03 isoprene4NO3-12epoxy-3-yl.mgpmt 6.822e+42 1.96 1.96 2.492e+41 4.18 isoprene4NO3-12epoxy-3-yl.pcmmt 3.357e+42 1.54 1.54 2.473e+41 4.14 isoprene4NO3-12epoxy-3-yl.mcctt 4.979e+42 1.88 1.88 2.092e+41 3.51 isoprene4NO3-12epoxy-3-yl.phmpt 1.527e+42 1.22 1.22 1.948e+41 3.27 isoprene4NO3-12epoxy-3-yl.ptmtt 4.390e+42 1.89 1.89 1.795e+41 3.01 isoprene4NO3-12epoxy-3-yl.ptppt 3.064e+42 2.10 2.10 8.841e+40 1.48 isoprene4NO3-12epoxy-3-yl.ptptt 5.347e+42 2.50 2.50 7.811e+40 1.31 isoprene4NO3-12epoxy-3-yl.ptpmt 2.162e+42 2.17 2.17 5.530e+40 0.927 isoprene4NO3-12epoxy-3-yl.pccmt 9.535e+41 1.99 1.99 3.327e+40 0.558 isoprene4NO3-12epoxy-3-yl.mpcpt 1.899e+42 2.73 2.73 1.893e+40 0.317 isoprene4NO3-12epoxy-3-yl.mlpmt 9.155e+41 2.51 2.51 1.313e+40 0.22 isoprene4NO3-12epoxy-3-yl.mgcpt 1.115e+42 5.24 5.24 1.604e+38 0.00269 Total 5.966e+42 100 isoprene4NO3-12epoxy-3-yl.mcctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75425243 Electronic state : 2-A Cartesian coordinates (Angs): O -1.666685 -0.585671 -1.117814 C -2.385137 -1.308709 -0.143278 C -2.015086 0.108126 0.083918 C -0.884641 0.425435 0.960412 C 0.407577 -0.281887 0.846671 O 1.269929 0.589794 0.061445 N 2.531885 0.079345 -0.157388 O 3.230974 0.802232 -0.795430 O 2.782541 -1.000238 0.304385 H -3.414479 -1.539215 -0.395134 H -1.830143 -2.096003 0.355791 C -3.065872 1.174814 -0.068848 H -0.968120 1.265963 1.633441 H 0.881572 -0.443618 1.813527 H 0.311869 -1.229036 0.320301 H -2.622394 2.079787 -0.483080 H -3.853822 0.834694 -0.737072 H -3.502790 1.416397 0.900005 Rotational constants (GHz): 3.2616000 0.6303700 0.6039900 Vibrational harmonic frequencies (cm-1): 28.5603 56.0772 61.5642 134.7158 195.1308 232.5003 249.3293 291.1009 360.3133 391.9291 410.7336 511.5606 572.6091 623.0670 729.2581 764.9251 821.5006 836.5989 896.9677 941.5062 956.2695 1015.7815 1020.5229 1069.3500 1102.0705 1148.5114 1149.4936 1166.7663 1239.8652 1286.2362 1362.7917 1378.6241 1410.5736 1423.2587 1467.4378 1486.7234 1499.7495 1501.2718 1531.9751 1752.0361 3070.6639 3096.3632 3112.8176 3140.7231 3156.6017 3159.9213 3205.1255 3221.9379 Zero-point correction (Hartree): 0.137245 isoprene4NO3-12epoxy-3-yl.mgcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74892050 Electronic state : 2-A Cartesian coordinates (Angs): O 0.785087 -1.116124 -0.474987 C 2.022582 -0.816395 -1.094839 C 1.481284 0.039594 -0.026113 C 0.881091 1.340670 -0.400597 C -0.547136 1.691960 -0.182872 O -1.463630 0.700431 -0.675502 N -1.711301 -0.348676 0.193801 O -2.393904 -1.194294 -0.283059 O -1.248196 -0.280576 1.298297 H 2.830295 -1.500132 -0.860294 H 1.951324 -0.488615 -2.125299 C 2.040128 -0.059320 1.372875 H 1.559191 2.166798 -0.569055 H -0.776560 1.888331 0.867295 H -0.811896 2.575806 -0.759827 H 2.820246 0.686447 1.525651 H 1.246294 0.109063 2.099992 H 2.457672 -1.051508 1.536215 Rotational constants (GHz): 2.1832700 1.0852300 0.9968000 Vibrational harmonic frequencies (cm-1): 52.1984 70.3069 94.8799 138.8409 186.8397 217.3082 285.7208 319.7369 369.6663 400.7547 405.8097 476.6145 581.7621 673.3442 695.8536 755.3566 818.2261 873.6102 905.3071 928.9398 950.3441 1008.8047 1027.9545 1049.5827 1112.5366 1125.4125 1146.4872 1174.5011 1245.2707 1306.7669 1370.7658 1374.6951 1408.3410 1415.1088 1435.7253 1476.9040 1484.1030 1500.7369 1533.7300 1769.7280 3061.8848 3065.9306 3122.4482 3133.6342 3140.6003 3150.5733 3195.3536 3216.0607 Zero-point correction (Hartree): 0.137271 isoprene4NO3-12epoxy-3-yl.mgpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75388807 Electronic state : 2-A Cartesian coordinates (Angs): O -1.744733 -0.055540 -1.172933 C -2.636909 -0.831237 -0.401480 C -1.717724 0.142358 0.238124 C -0.513055 -0.341454 0.920656 C 0.441211 -1.274654 0.282696 O 1.816709 -0.869017 0.484492 N 2.176362 0.278460 -0.199232 O 3.283735 0.641860 0.048291 O 1.368089 0.760946 -0.940021 H -3.686024 -0.574326 -0.498913 H -2.407631 -1.890767 -0.355379 C -2.259771 1.465514 0.709775 H -0.329469 -0.026322 1.938335 H 0.450846 -2.259683 0.753586 H 0.237746 -1.378094 -0.781226 H -1.516557 2.246316 0.549953 H -3.161534 1.721628 0.157778 H -2.494820 1.422869 1.773224 Rotational constants (GHz): 2.8995900 0.7635000 0.7228000 Vibrational harmonic frequencies (cm-1): 15.8527 51.8500 70.1267 127.6952 202.0729 214.6055 306.5661 325.7060 361.8664 392.4882 415.5488 499.4706 541.5349 638.3396 694.7437 778.1654 821.6467 849.6822 903.8231 927.3652 943.9742 993.3269 1033.6360 1067.4617 1103.6364 1138.5062 1147.3307 1164.5659 1229.6652 1296.5060 1357.8037 1376.7294 1395.8623 1419.8989 1464.5705 1480.9773 1486.2462 1500.8990 1529.5222 1756.7445 3068.9863 3072.5525 3111.4553 3139.9758 3146.6630 3157.8121 3204.5134 3212.6126 Zero-point correction (Hartree): 0.137013 isoprene4NO3-12epoxy-3-yl.mlmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97440570 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87664064 T1 diagnostic: 0.018828 E(MP2/Aug-CC-pVTZ) (Hartree): -549.85282712 E(MP3/Aug-CC-pVTZ) (Hartree): -549.86004510 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.85778743 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86347699 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85761054 E(UHF/Aug-CC-pVTZ) (Hartree): -547.85152069 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75738846 Electronic state : 2-A Cartesian coordinates (Angs): O 2.366232 -0.899333 0.601046 C 1.802499 -1.174206 -0.663689 C 1.790757 0.203025 -0.116276 C 0.555192 0.734121 0.463578 C -0.393755 -0.143993 1.181720 O -1.357238 -0.790216 0.292694 N -2.320300 0.055928 -0.212545 O -2.326345 1.191774 0.176065 O -3.049174 -0.471236 -0.993213 H 2.512807 -1.407641 -1.449235 H 0.891921 -1.762945 -0.651308 C 2.779754 1.210988 -0.634326 H 0.310109 1.774277 0.312843 H 0.116701 -1.004694 1.609351 H -0.944266 0.385970 1.953746 H 3.089008 1.881176 0.167494 H 3.660638 0.707159 -1.025811 H 2.330712 1.807688 -1.428034 Rotational constants (GHz): 2.9225300 0.7145500 0.6748300 Vibrational harmonic frequencies (cm-1): 40.6289 54.4949 87.0240 129.6954 189.0726 201.9191 290.6906 355.6100 372.7683 387.5490 415.3665 520.6153 561.4437 653.8462 719.8231 735.6387 821.7699 827.0540 888.0210 931.3738 942.6224 977.7779 1025.0982 1068.7053 1100.7346 1139.4207 1151.3981 1171.0505 1245.6348 1301.6215 1358.6921 1377.8264 1408.2815 1417.2630 1453.3112 1486.8141 1494.3796 1500.1441 1532.2889 1753.0386 3069.8724 3114.4882 3117.8893 3139.0570 3159.5716 3170.6573 3212.6434 3232.7658 Zero-point correction (Hartree): 0.137390 isoprene4NO3-12epoxy-3-yl.mlmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75593182 Electronic state : 2-A Cartesian coordinates (Angs): O -2.054318 0.858881 0.998724 C -1.693462 1.362011 -0.269555 C -2.010306 -0.074305 -0.088646 C -0.914684 -1.043279 -0.022671 C 0.387595 -0.700744 0.585756 O 1.247880 -0.259655 -0.509531 N 2.531938 0.065565 -0.121634 O 2.807947 -0.052758 1.039703 O 3.218828 0.433464 -1.023133 H -2.432151 1.995484 -0.748160 H -0.659158 1.671182 -0.372715 C -3.347725 -0.598700 -0.534502 H -1.028613 -1.990281 -0.529238 H 0.294479 0.110187 1.305762 H 0.857995 -1.558416 1.061695 H -3.687328 -1.384677 0.139753 H -4.084199 0.201639 -0.534312 H -3.275807 -1.013440 -1.539741 Rotational constants (GHz): 3.4367900 0.6157300 0.6090900 Vibrational harmonic frequencies (cm-1): 41.0168 53.8277 63.9934 139.7252 191.1542 233.0811 254.7027 274.7087 359.2860 382.1390 413.9836 528.2191 567.8590 621.3279 728.4008 765.1629 821.5852 833.1976 893.7934 941.3079 954.0621 1003.6047 1021.4148 1071.3900 1100.8258 1148.4796 1150.0656 1168.7359 1240.1134 1276.4044 1357.7426 1378.0375 1411.2951 1421.3964 1466.2328 1487.5608 1500.6052 1513.9922 1531.8873 1752.1117 3070.4969 3101.7513 3116.8185 3139.5775 3158.1759 3160.6173 3210.8601 3221.1068 Zero-point correction (Hartree): 0.137246 isoprene4NO3-12epoxy-3-yl.mlpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75342586 Electronic state : 2-A Cartesian coordinates (Angs): O -0.754273 -1.077327 -0.337990 C -1.319041 -1.096755 0.953773 C -1.652523 -0.008116 0.004565 C -1.024120 1.305976 0.139322 C 0.375676 1.481701 0.596827 O 1.314960 1.010008 -0.403839 N 1.918050 -0.212986 -0.150740 O 2.489043 -0.645169 -1.098527 O 1.839434 -0.671480 0.954008 H -2.063927 -1.866294 1.124299 H -0.618873 -0.924259 1.762846 C -2.974958 -0.043796 -0.712942 H -1.578473 2.172143 -0.190556 H 0.619498 2.534060 0.714152 H 0.586277 0.967083 1.531405 H -2.863972 0.350256 -1.722984 H -3.339508 -1.066454 -0.778039 H -3.710889 0.562051 -0.184432 Rotational constants (GHz): 2.5312000 0.9591900 0.8644300 Vibrational harmonic frequencies (cm-1): 63.7526 67.5915 110.6106 138.9920 189.0866 202.9044 288.4645 343.4401 380.4742 394.7262 406.0385 492.6520 571.3810 644.7595 692.8092 736.6623 807.2626 820.1037 884.3964 929.0050 942.4319 1003.7748 1028.2308 1074.9384 1102.1924 1126.9699 1148.9920 1171.9148 1249.2419 1304.5866 1357.4992 1383.2446 1415.2528 1417.0141 1452.8382 1486.2781 1494.3637 1501.0355 1531.9534 1764.6824 3069.9271 3115.3833 3121.5637 3138.9587 3160.4607 3163.9047 3213.3970 3219.7909 Zero-point correction (Hartree): 0.137433 isoprene4NO3-12epoxy-3-yl.mpcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75281960 Electronic state : 2-A Cartesian coordinates (Angs): O 0.813067 -0.891763 0.714080 C 1.098082 -1.312609 -0.608968 C 1.676209 -0.060858 -0.061988 C 1.100674 1.242584 -0.416328 C -0.303146 1.568064 -0.077976 O -1.183801 0.627921 -0.752381 N -1.973204 -0.163960 0.069432 O -2.374565 -1.138282 -0.488600 O -2.188243 0.207957 1.183798 H 1.744514 -2.179995 -0.682100 H 0.264501 -1.266413 -1.297853 C 3.123415 -0.056953 0.360195 H 1.727133 1.978370 -0.897088 H -0.493007 1.490117 0.991113 H -0.589280 2.558950 -0.421103 H 3.260109 0.576128 1.236581 H 3.446068 -1.066989 0.603947 H 3.749329 0.329510 -0.444300 Rotational constants (GHz): 2.6841400 0.9436200 0.8312100 Vibrational harmonic frequencies (cm-1): 34.7913 76.9905 79.3734 145.2337 195.2576 205.4282 270.6996 312.7110 354.9370 390.4447 398.8107 505.7489 575.7919 630.8401 706.5456 752.4363 812.1374 852.1710 888.8694 930.7839 941.8975 1002.1124 1015.6688 1059.0871 1104.6728 1113.0616 1155.5263 1176.5944 1237.0898 1297.1469 1359.7422 1379.8435 1412.7606 1422.0264 1434.8201 1485.6355 1489.8683 1500.9409 1529.7051 1761.4916 3067.4268 3104.1487 3128.1244 3137.2393 3156.6974 3156.7493 3229.2113 3231.2684 Zero-point correction (Hartree): 0.137170 isoprene4NO3-12epoxy-3-yl.pccmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75414280 Electronic state : 2-A Cartesian coordinates (Angs): O 0.840141 -1.202378 -0.229089 C 1.419741 -0.998230 1.041306 C 1.569258 0.024863 -0.015332 C 0.760749 1.244804 -0.002612 C -0.475004 1.428719 0.798863 O -1.301842 0.253979 0.913236 N -1.830019 -0.191441 -0.288029 O -1.671212 0.504855 -1.250283 O -2.404123 -1.226557 -0.189589 H 0.713209 -0.850492 1.849555 H 2.275093 -1.625860 1.266658 C 2.862260 0.107901 -0.780919 H 1.068828 2.064613 -0.634464 H -0.254490 1.625341 1.851881 H -1.069126 2.253413 0.410133 H 2.665455 0.385998 -1.816462 H 3.520956 0.856484 -0.340987 H 3.364475 -0.856943 -0.772145 Rotational constants (GHz): 2.4427400 1.0021500 0.9232400 Vibrational harmonic frequencies (cm-1): 60.1314 70.6636 94.9640 153.9551 192.5386 203.8846 284.8276 340.6517 351.9635 388.5901 403.7931 499.6405 572.0555 655.5353 705.6423 773.6466 802.6988 826.6408 903.1343 922.7302 943.7918 982.4971 1040.4123 1063.0099 1105.5521 1136.2844 1149.2669 1177.8681 1246.4548 1296.1012 1366.4130 1387.4269 1412.4187 1429.3080 1453.0950 1480.7103 1486.5148 1500.0283 1530.1980 1768.9038 3057.1092 3068.6424 3121.8678 3131.5580 3137.3445 3159.3809 3213.4851 3219.1918 Zero-point correction (Hartree): 0.137311 isoprene4NO3-12epoxy-3-yl.pcmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75495886 Electronic state : 2-A Cartesian coordinates (Angs): O 1.948806 -0.739401 -0.934324 C 2.722310 -0.883209 0.236080 C 1.813219 0.275032 0.064361 C 0.523965 0.287800 0.761737 C -0.381530 -0.881387 0.735723 O -1.360231 -0.807587 -0.342608 N -2.361099 0.113748 -0.135202 O -2.367431 0.710681 0.908062 O -3.121129 0.200030 -1.047603 H 2.433086 -1.700780 0.888174 H 3.788663 -0.726782 0.115808 C 2.396350 1.615636 -0.294723 H 0.212900 1.189238 1.267181 H 0.148076 -1.793287 0.470049 H -0.917872 -1.013862 1.671901 H 1.717367 2.154257 -0.955080 H 2.549540 2.213547 0.603509 H 3.349928 1.488417 -0.802398 Rotational constants (GHz): 2.9689900 0.6960300 0.6660400 Vibrational harmonic frequencies (cm-1): 29.1387 53.9174 91.0755 120.5128 189.8231 198.8923 311.3648 358.8593 385.9103 395.2243 411.6775 504.5219 569.5161 653.8035 716.3669 738.9064 822.0980 839.0827 889.4213 934.8779 940.2532 988.8308 1024.7821 1067.8170 1102.1392 1139.3457 1146.9499 1165.3349 1244.9104 1312.8200 1363.3983 1377.7830 1408.1035 1419.7231 1452.4043 1482.9438 1487.6822 1501.1907 1530.1375 1750.1752 3070.5942 3111.7064 3113.6494 3140.8240 3159.7660 3169.8318 3203.7208 3229.3120 Zero-point correction (Hartree): 0.137422 isoprene4NO3-12epoxy-3-yl.phcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75528283 Electronic state : 2-A Cartesian coordinates (Angs): O 2.845070 -0.645108 -0.386699 C 2.073104 -1.252483 0.624426 C 1.646403 0.029361 0.012732 C 0.584451 -0.009160 -0.993854 C -0.513585 0.979160 -1.019213 O -1.377883 0.899572 0.156364 N -2.170573 -0.228563 0.200420 O -2.160897 -0.954878 -0.754660 O -2.785394 -0.333158 1.215116 H 1.572606 -2.170626 0.338951 H 2.502645 -1.228596 1.620138 C 1.860765 1.309352 0.776468 H 0.564344 -0.850609 -1.670022 H -0.151913 2.003275 -0.928623 H -1.127182 0.887286 -1.910008 H 2.101585 2.124979 0.093689 H 0.967173 1.577347 1.340045 H 2.690750 1.188081 1.468565 Rotational constants (GHz): 2.6051600 0.7583000 0.7343600 Vibrational harmonic frequencies (cm-1): 30.6658 48.3154 76.6505 129.6311 205.0693 240.7870 321.7455 357.7339 389.6164 397.2340 408.8565 505.1200 564.1947 657.1374 710.9479 746.4967 821.7293 834.3214 890.8588 928.8957 948.2276 973.7198 1008.9751 1073.8656 1101.1082 1132.7194 1148.5497 1165.4612 1284.7026 1299.2618 1357.5754 1366.5552 1414.1855 1423.9489 1437.0482 1489.7565 1491.9148 1506.7401 1527.9475 1753.9093 3067.2700 3101.3919 3115.4102 3136.0228 3160.5439 3169.6129 3210.6908 3224.9955 Zero-point correction (Hartree): 0.137506 isoprene4NO3-12epoxy-3-yl.phmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75565939 Electronic state : 2-A Cartesian coordinates (Angs): O 2.820629 -0.037228 -0.734938 C 2.039540 -1.207628 -0.639234 C 1.599194 0.049347 0.010241 C 0.569468 0.841937 -0.662828 C -0.583466 1.467522 0.016249 O -1.857689 0.880311 -0.384914 N -2.065862 -0.398606 0.079230 O -1.255338 -0.855920 0.839804 O -3.059398 -0.900483 -0.342335 H 1.563840 -1.526495 -1.559472 H 2.446005 -1.993829 -0.012280 C 1.775402 0.196392 1.498074 H 0.624623 0.906158 -1.741359 H -0.506381 1.434648 1.099764 H -0.735019 2.497814 -0.304435 H 1.951775 1.239664 1.762476 H 0.893441 -0.159787 2.027737 H 2.636298 -0.386790 1.817009 Rotational constants (GHz): 2.6965200 0.7860200 0.7502800 Vibrational harmonic frequencies (cm-1): 37.5849 73.7882 86.6287 129.4347 222.0148 237.9879 325.4891 347.4548 366.2097 413.5394 429.2400 474.5612 581.1723 649.0041 694.9235 765.0202 822.1184 834.0025 885.2364 935.9330 948.1342 978.4326 1014.5846 1073.0896 1100.5825 1144.2364 1150.3699 1163.3891 1273.8632 1301.9297 1357.5298 1362.8248 1402.0359 1423.7404 1455.5333 1485.4880 1499.4465 1505.4144 1527.0178 1750.5130 3071.2755 3098.4957 3116.4597 3143.3819 3161.9770 3164.3236 3204.3345 3211.3149 Zero-point correction (Hartree): 0.137604 isoprene4NO3-12epoxy-3-yl.plpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75677096 Electronic state : 2-A Cartesian coordinates (Angs): O 2.228129 0.392327 1.069447 C 1.740066 1.333946 0.134032 C 1.772056 -0.107794 -0.198367 C 0.544994 -0.901390 -0.133060 C -0.428702 -0.748849 0.970516 O -1.798310 -0.856651 0.514825 N -2.250829 0.227023 -0.208009 O -1.533307 1.186277 -0.287066 O -3.336650 0.065933 -0.667899 H 0.797624 1.803300 0.387231 H 2.492088 1.975918 -0.311253 C 2.854168 -0.626430 -1.106529 H 0.386719 -1.692342 -0.852737 H -0.380568 -1.578898 1.678100 H -0.287594 0.177708 1.522050 H 2.495399 -0.668575 -2.134840 H 3.725029 0.023734 -1.062587 H 3.152721 -1.629987 -0.803900 Rotational constants (GHz): 3.0333300 0.7192000 0.6939800 Vibrational harmonic frequencies (cm-1): 54.6746 66.5436 79.0912 144.1358 193.9340 198.3258 299.2357 343.3601 374.4838 383.1194 431.7583 503.7186 521.1818 642.7825 692.7512 772.5221 820.2890 835.6622 901.0503 931.9957 947.3104 997.1488 1035.2721 1065.4683 1099.9813 1141.1522 1149.5560 1168.4591 1229.2555 1283.4670 1352.0976 1378.0216 1399.6599 1421.3822 1464.6902 1485.3588 1488.1837 1500.3883 1534.3322 1755.3166 3069.9438 3076.4494 3126.6586 3139.1582 3151.0218 3159.3643 3211.1184 3225.4658 Zero-point correction (Hartree): 0.137251 isoprene4NO3-12epoxy-3-yl.ptmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75429847 Electronic state : 2-A Cartesian coordinates (Angs): O 3.228178 0.344670 -0.128558 C 2.744724 -0.836487 -0.727020 C 1.856935 0.004596 0.110454 C 0.905240 0.885430 -0.566527 C -0.487862 1.048957 -0.104816 O -1.183961 -0.189003 -0.449264 N -2.507761 -0.218480 -0.058719 O -2.946234 0.755172 0.488802 O -3.057374 -1.240532 -0.326895 H 2.646081 -0.805137 -1.805860 H 3.119816 -1.763062 -0.306073 C 1.544761 -0.437455 1.515167 H 1.217524 1.336021 -1.497242 H -0.558590 1.178666 0.975083 H -0.991104 1.876383 -0.597488 H 1.448808 0.424706 2.175725 H 0.614401 -1.004899 1.542118 H 2.349725 -1.066023 1.888547 Rotational constants (GHz): 3.4226200 0.6086800 0.5951700 Vibrational harmonic frequencies (cm-1): 37.2533 43.0835 57.7091 139.0907 228.1933 235.7431 271.4363 294.1802 358.7091 396.6328 408.8283 516.5994 570.1525 620.9727 735.5328 761.5744 821.7317 832.6903 893.1505 948.1357 952.1061 999.7173 1007.9196 1074.8654 1100.0868 1139.9751 1146.7221 1163.5714 1264.4691 1292.7848 1361.3212 1363.5796 1416.3729 1426.7044 1445.5552 1490.4262 1501.6142 1511.3765 1526.7922 1752.8232 3067.4814 3092.8432 3117.7630 3136.1351 3157.9312 3160.1092 3212.8301 3219.9047 Zero-point correction (Hartree): 0.137317 isoprene4NO3-12epoxy-3-yl.ptpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75405196 Electronic state : 2-A Cartesian coordinates (Angs): O -2.136434 -0.669385 -1.111739 C -2.974742 0.345972 -0.611539 C -1.689411 0.039003 0.057491 C -0.560802 0.932764 -0.200001 C 0.556665 1.180108 0.735865 O 1.851711 0.986293 0.108788 N 2.170625 -0.333703 -0.144539 O 1.430422 -1.176813 0.280822 O 3.177964 -0.463348 -0.764103 H -3.055745 1.230621 -1.233422 H -3.892654 0.007202 -0.142742 C -1.709976 -0.768880 1.327138 H -0.531956 1.430550 -1.160519 H 0.630890 2.230870 1.021247 H 0.497091 0.571676 1.634630 H -0.821586 -1.394680 1.395995 H -1.751777 -0.117856 2.201085 H -2.588355 -1.410234 1.331641 Rotational constants (GHz): 2.8547200 0.7386100 0.7162700 Vibrational harmonic frequencies (cm-1): 28.2501 69.4879 83.2940 132.7683 219.5592 240.5692 323.4881 351.1213 371.6174 421.4448 432.8064 468.7953 576.8458 639.2645 691.1736 767.4679 808.7121 820.7057 901.0039 933.1493 948.1531 980.2987 1025.4681 1070.7844 1103.9962 1146.1337 1149.7898 1166.6063 1274.1434 1302.1432 1357.2996 1365.7079 1400.5922 1427.9120 1459.5838 1483.2300 1492.3626 1509.4211 1526.9799 1757.9678 3071.2808 3080.5677 3112.4077 3143.2842 3156.3313 3162.7911 3199.1894 3205.3729 Zero-point correction (Hartree): 0.137513 isoprene4NO3-12epoxy-3-yl.ptppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75420140 Electronic state : 2-A Cartesian coordinates (Angs): O 2.119041 -0.816886 -1.050422 C 2.977064 -0.741623 0.063434 C 1.727806 0.052427 0.027082 C 0.580382 -0.440278 0.789975 C -0.502713 0.444510 1.270612 O -1.412390 0.858847 0.205453 N -2.250497 -0.142322 -0.244413 O -2.218182 -1.195714 0.329091 O -2.923145 0.188268 -1.168956 H 3.023800 -1.634950 0.676030 H 3.917322 -0.226742 -0.103393 C 1.806965 1.522166 -0.290129 H 0.477399 -1.509565 0.901746 H -1.085890 -0.016543 2.062145 H -0.131939 1.411462 1.605881 H 0.905629 1.854647 -0.804676 H 1.924306 2.110596 0.620305 H 2.663235 1.708021 -0.934321 Rotational constants (GHz): 2.7494900 0.7262200 0.7031800 Vibrational harmonic frequencies (cm-1): 34.9618 42.5663 82.4172 125.1494 216.3559 229.0503 305.6314 366.3343 396.7233 408.0694 412.5336 502.0108 566.0106 659.1773 710.8004 741.4865 812.6782 821.2621 891.7905 928.5501 948.0865 974.5673 1010.0162 1070.9575 1103.6208 1140.4453 1147.3558 1166.7990 1287.9122 1303.4278 1360.4786 1367.3593 1410.6329 1426.9136 1440.3535 1487.9773 1496.1086 1506.0286 1527.9811 1756.5891 3068.7291 3111.0490 3114.3631 3137.4416 3159.3103 3167.7230 3207.7888 3223.5384 Zero-point correction (Hartree): 0.137549 isoprene4NO3-12epoxy-3-yl.ptptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75330414 Electronic state : 2-A Cartesian coordinates (Angs): O 2.756738 0.424739 -0.974023 C 3.328863 -0.349882 0.053343 C 1.900980 0.040707 0.113774 C 0.900218 -0.960750 -0.255089 C -0.474146 -0.965497 0.287711 O -1.232952 0.004886 -0.497038 N -2.550785 0.135571 -0.106189 O -2.930478 -0.550988 0.802529 O -3.156014 0.938717 -0.743517 H 3.593585 -1.364727 -0.221413 H 4.030405 0.169796 0.697285 C 1.489526 1.166933 1.024191 H 1.157471 -1.647227 -1.048834 H -0.951965 -1.936534 0.184210 H -0.516676 -0.656303 1.330931 H 0.631239 1.697409 0.612333 H 1.226477 0.792211 2.013490 H 2.313968 1.868475 1.128133 Rotational constants (GHz): 3.6077900 0.5961800 0.5827200 Vibrational harmonic frequencies (cm-1): 30.9863 42.9894 58.4431 139.4582 214.2591 234.5654 275.5218 279.3852 364.8527 405.3953 408.8337 517.3610 565.9009 624.8386 733.4376 759.6752 818.5757 821.6131 894.7402 947.1288 950.8737 1001.1026 1007.3414 1072.8331 1102.0892 1146.0460 1149.2918 1165.2083 1265.7048 1296.3039 1362.3682 1364.4543 1414.0530 1428.4443 1449.8142 1489.3142 1504.9720 1511.5383 1528.0693 1752.7553 3070.5354 3099.8943 3113.4824 3139.4289 3155.7011 3161.0239 3207.0904 3217.4965 Zero-point correction (Hartree): 0.137294 ################################################################################# Z-4-NO3-2,3-epoxy-isoprene-1-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- isoprene4NO3-23epoxy-1-yl.ptmth 4.136e+42 0.40 0.40 2.108e+42 20.3 isoprene4NO3-23epoxy-1-yl.ppttc 3.129e+42 0.24 0.24 2.070e+42 19.9 isoprene4NO3-23epoxy-1-yl.ptpth 1.921e+42 0.00 0.00 1.921e+42 18.5 isoprene4NO3-23epoxy-1-yl.pttth 4.105e+42 0.49 0.49 1.798e+42 17.3 isoprene4NO3-23epoxy-1-yl.ppptc 2.965e+42 0.32 0.32 1.730e+42 16.6 isoprene4NO3-23epoxy-1-yl.pmmtc 1.322e+42 0.82 0.82 3.338e+41 3.21 isoprene4NO3-23epoxy-1-yl.pmptc 1.088e+42 0.86 0.86 2.529e+41 2.43 isoprene4NO3-23epoxy-1-yl.ppmtt 1.716e+42 1.45 1.45 1.491e+41 1.43 isoprene4NO3-23epoxy-1-yl.pmttt 2.475e+42 2.63 2.63 2.920e+40 0.281 Total 1.039e+43 100 isoprene4NO3-23epoxy-1-yl.pmmtc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75294241 Electronic state : 2-A Cartesian coordinates (Angs): C -0.673729 -1.262945 -0.928991 C -1.473663 -0.339684 -0.129801 C -0.974583 0.984098 0.339092 O -1.826602 0.891342 -0.779724 H -1.459485 1.375782 1.230762 C 0.388943 1.591471 0.133811 O 1.337029 0.781113 -0.567677 N 1.843596 -0.268993 0.179051 O 2.577714 -0.969427 -0.441769 O 1.501372 -0.353408 1.324480 H -0.118271 -0.911737 -1.782370 H -0.687624 -2.315551 -0.695502 C -2.582627 -0.973962 0.673165 H -2.164228 -1.669965 1.400035 H -3.250473 -1.525125 0.011857 H -3.158525 -0.215163 1.198275 H 0.301513 2.463221 -0.513171 H 0.809764 1.890670 1.090618 Rotational constants (GHz): 2.3942300 1.0121500 0.8982900 Vibrational harmonic frequencies (cm-1): 28.5639 95.1864 102.6041 179.3745 210.2968 232.3886 259.7534 280.2720 377.1921 391.5535 421.1492 480.2020 538.2304 588.4674 669.1730 715.8889 765.4291 804.8152 822.9008 920.3178 928.3065 944.8920 978.5809 1002.8758 1090.6580 1105.4034 1113.1267 1171.8499 1295.5798 1324.4523 1349.4397 1380.1534 1413.8420 1431.0063 1463.7283 1468.9516 1481.1824 1488.8407 1503.6947 1763.6195 3069.5204 3102.7667 3119.1869 3141.1761 3158.0440 3159.4957 3193.2986 3306.5051 Zero-point correction (Hartree): 0.136312 isoprene4NO3-23epoxy-1-yl.pmptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75290717 Electronic state : 2-A Cartesian coordinates (Angs): C 1.623081 1.552358 0.268664 C 1.749823 0.147469 -0.095844 C 0.774917 -0.852291 0.414918 O 0.683061 -0.388714 -0.906198 H 1.122237 -1.877001 0.518502 C -0.357074 -0.486013 1.357509 O -1.207285 0.518877 0.812767 N -2.007036 0.068333 -0.235102 O -2.562427 0.952542 -0.802057 O -2.065203 -1.111941 -0.416712 H 0.653840 2.020329 0.320455 H 2.511076 2.139859 0.439427 C 3.123630 -0.329903 -0.487938 H 3.825753 -0.173595 0.330818 H 3.477801 0.226447 -1.355307 H 3.101813 -1.388064 -0.739758 H -0.942348 -1.362961 1.622162 H 0.027640 -0.019166 2.263165 Rotational constants (GHz): 2.8780600 0.8785400 0.8446900 Vibrational harmonic frequencies (cm-1): 43.4316 73.5847 117.2855 176.8042 197.9367 213.8121 250.9484 302.2696 372.2068 390.5194 416.5846 487.8591 554.5720 583.9562 678.8564 733.9292 752.3384 787.3544 825.6187 917.5675 943.1164 960.9977 975.0902 991.8927 1089.2140 1091.8066 1146.9623 1157.8172 1297.6020 1312.7543 1334.9934 1378.7895 1414.8226 1426.2739 1461.9213 1472.6971 1488.9381 1490.4479 1503.7959 1776.1040 3070.3552 3104.5844 3131.4970 3140.4605 3157.3807 3158.1955 3192.8084 3304.3190 Zero-point correction (Hartree): 0.136355 isoprene4NO3-23epoxy-1-yl.pmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74974031 Electronic state : 2-A Cartesian coordinates (Angs): C -1.461223 1.578786 -0.295150 C -1.957043 0.230394 -0.050084 C -1.079481 -0.968901 0.004597 O -1.546071 -0.386785 1.191362 H -1.557640 -1.912812 -0.256112 C 0.401546 -1.066139 -0.226604 O 1.022608 0.177536 0.104299 N 2.396531 0.169207 -0.024150 O 2.912295 -0.844400 -0.403959 O 2.898792 1.208575 0.265309 H -2.049362 2.248564 -0.902243 H -0.553964 1.928742 0.163845 C -3.407375 -0.001436 -0.396707 H -3.573812 0.174732 -1.459310 H -4.035759 0.686646 0.167923 H -3.702995 -1.020054 -0.154689 H 0.816643 -1.851161 0.406083 H 0.601632 -1.314729 -1.268855 Rotational constants (GHz): 3.4214400 0.7047200 0.6357400 Vibrational harmonic frequencies (cm-1): 44.1843 57.2917 108.2328 140.8427 183.3472 209.8534 251.6788 269.1273 277.2016 387.8896 418.0554 481.5102 542.8376 592.9462 643.7556 747.5242 769.0993 803.0613 820.8070 931.2181 953.6780 965.9297 991.0280 1003.7933 1091.0869 1112.4073 1146.5014 1168.3813 1292.0898 1303.8156 1347.0886 1371.2096 1415.6151 1439.0220 1467.1823 1481.4077 1492.3248 1505.0338 1508.5018 1760.2900 3069.5325 3081.6334 3104.0150 3132.7546 3140.4865 3156.6625 3198.3814 3317.1189 Zero-point correction (Hartree): 0.136001 isoprene4NO3-23epoxy-1-yl.ppmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75189114 Electronic state : 2-A Cartesian coordinates (Angs): C 1.774602 1.457488 0.530965 C 1.850543 0.129446 -0.067289 C 0.815388 -0.904376 0.226938 O 0.791330 -0.182227 -0.982532 H 1.108199 -1.944358 0.112458 C -0.336234 -0.662037 1.164239 O -1.577887 -0.902067 0.487288 N -2.116626 0.205332 -0.162446 O -1.661085 1.283483 0.086543 O -3.018119 -0.082319 -0.881073 H 2.670670 1.935448 0.893271 H 0.835304 1.986544 0.554640 C 3.215814 -0.342056 -0.496119 H 3.889963 -0.372907 0.359619 H 3.629568 0.343032 -1.235394 H 3.155228 -1.334577 -0.937131 H -0.333880 -1.393549 1.969201 H -0.333268 0.337291 1.586245 Rotational constants (GHz): 3.0836200 0.8064900 0.7660500 Vibrational harmonic frequencies (cm-1): 40.6887 64.9788 89.0411 169.4912 195.7481 220.1151 243.8902 317.9126 381.3412 395.6762 429.9582 463.6587 541.5529 564.5268 662.2569 687.9649 765.3509 811.3546 816.5702 909.4895 936.5063 949.2502 983.3361 1067.4113 1070.3435 1088.0737 1138.0312 1157.2769 1304.3910 1310.4880 1337.7589 1371.2718 1413.4489 1421.1901 1462.6736 1471.8375 1487.2573 1493.7078 1504.0566 1770.9396 3070.5019 3122.7212 3134.6890 3140.7648 3159.4161 3185.4033 3189.4610 3300.4297 Zero-point correction (Hartree): 0.136267 isoprene4NO3-23epoxy-1-yl.ppptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75340101 Electronic state : 2-A Cartesian coordinates (Angs): C 2.688823 -1.138063 -0.575259 C 2.093965 0.052366 0.025177 C 0.617235 0.213065 0.113775 O 1.370801 -0.165870 1.244348 H 0.233374 1.228156 0.139487 C -0.318182 -0.813297 -0.448181 O -1.571747 -0.842946 0.259133 N -2.446090 0.173839 -0.072510 O -2.096779 0.959821 -0.910811 O -3.466498 0.131490 0.535905 H 2.332594 -2.122070 -0.317741 H 3.530912 -1.039630 -1.241336 C 2.937510 1.301378 0.001588 H 3.172766 1.578625 -1.025724 H 3.872012 1.127768 0.534319 H 2.411102 2.124431 0.479439 H -0.499811 -0.651768 -1.508371 H 0.067352 -1.815039 -0.283704 Rotational constants (GHz): 3.4464200 0.6579500 0.6287600 Vibrational harmonic frequencies (cm-1): 32.3071 69.6067 95.2422 155.6621 181.1495 195.9663 219.5518 291.3733 372.9685 391.5317 433.1718 448.2816 516.0885 543.9670 658.4989 708.0141 758.8215 821.2336 842.1018 915.9608 936.7254 948.3505 989.0338 1047.8998 1092.0665 1100.5387 1118.5722 1159.2924 1298.0765 1313.9893 1331.4905 1370.3909 1408.4360 1418.7117 1467.7399 1473.9840 1480.3287 1490.6297 1505.8677 1760.0310 3070.8890 3118.9407 3141.0450 3154.6720 3161.4346 3183.6016 3193.4795 3300.8169 Zero-point correction (Hartree): 0.135980 isoprene4NO3-23epoxy-1-yl.ppttc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97179885 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87440541 T1 diagnostic: 0.016120 E(MP2/Aug-CC-pVTZ) (Hartree): -549.85373900 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85960425 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.85649858 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86127124 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85576609 E(UHF/Aug-CC-pVTZ) (Hartree): -547.85166309 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75335779 Electronic state : 2-A Cartesian coordinates (Angs): C -2.385310 1.496355 0.328419 C -2.236401 0.075380 0.030446 C -0.900411 -0.516320 -0.245928 O -1.516563 -0.691122 1.007978 H -0.869153 -1.407196 -0.867316 C 0.337108 0.322443 -0.289834 O 1.419020 -0.585154 -0.014732 N 2.665894 0.006648 -0.030205 O 3.552451 -0.755384 0.190820 O 2.715254 1.183576 -0.258429 H -1.715318 1.988938 1.013795 H -3.205042 2.051111 -0.099039 C -3.445008 -0.613934 -0.549246 H -3.732241 -0.145402 -1.490316 H -4.282584 -0.536765 0.143354 H -3.234832 -1.666414 -0.725640 H 0.479045 0.765380 -1.275342 H 0.317693 1.104946 0.463702 Rotational constants (GHz): 3.9919100 0.5900200 0.5482700 Vibrational harmonic frequencies (cm-1): 44.8691 60.5497 95.6739 148.9696 172.8067 192.3868 238.5319 258.8449 285.0577 383.5419 425.8646 465.0454 529.7785 542.9733 647.2114 737.2028 757.2528 822.4657 846.7757 924.7505 948.4856 960.3043 994.3275 1067.9476 1091.5811 1098.8170 1127.3732 1158.5591 1273.8687 1304.1140 1333.6432 1362.8795 1413.7323 1422.2964 1468.4257 1483.6662 1492.2571 1498.5924 1508.0636 1759.3528 3071.2882 3097.6246 3139.2371 3141.6382 3160.8754 3168.0822 3190.6738 3298.9369 Zero-point correction (Hartree): 0.135818 isoprene4NO3-23epoxy-1-yl.ptmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75332424 Electronic state : 2-A Cartesian coordinates (Angs): C 1.737479 -0.695676 1.423774 C 1.752026 -0.240762 0.037983 C 0.722912 0.710128 -0.464648 O 2.026530 1.155735 -0.153931 H 0.493957 0.681368 -1.523906 C -0.365846 1.229468 0.436332 O -1.281274 0.204177 0.862195 N -2.136790 -0.242057 -0.123898 O -2.040280 0.258634 -1.211093 O -2.881464 -1.091722 0.247567 H 1.920426 -1.733742 1.649513 H 1.533318 -0.009979 2.229440 C 2.411291 -1.155469 -0.961312 H 1.908919 -2.122356 -0.974918 H 3.454727 -1.312637 -0.689636 H 2.372024 -0.721393 -1.957888 H 0.062126 1.573370 1.373532 H -0.923250 2.039041 -0.029533 Rotational constants (GHz): 2.5187700 0.8044300 0.7884000 Vibrational harmonic frequencies (cm-1): 23.3370 66.5599 103.6359 124.9698 167.2347 199.4558 223.0524 351.7683 375.5174 395.3269 409.4688 461.7325 495.7382 560.1770 668.8387 717.3541 767.4281 781.8218 822.5368 935.5168 942.1349 959.9243 979.1933 1046.9425 1083.6383 1091.5539 1144.4738 1160.0232 1294.1624 1304.8978 1330.8767 1371.9970 1416.3453 1418.2394 1465.4004 1471.3712 1488.1484 1496.4340 1505.0439 1758.4322 3071.5129 3116.0518 3142.3577 3159.5662 3164.2243 3180.0956 3194.1017 3301.9897 Zero-point correction (Hartree): 0.136031 isoprene4NO3-23epoxy-1-yl.ptpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -549.97184590 E(CCSD/Aug-CC-pVTZ) (Hartree): -549.87402158 T1 diagnostic: 0.016191 E(MP2/Aug-CC-pVTZ) (Hartree): -549.85380788 E(MP3/Aug-CC-pVTZ) (Hartree): -549.85900312 E(PMP2/Aug-CC-pVTZ) (Hartree): -549.85654772 E(PMP3/Aug-CC-pVTZ) (Hartree): -549.86066762 E(PUHF/Aug-CC-pVTZ) (Hartree): -547.85344317 E(UHF/Aug-CC-pVTZ) (Hartree): -547.84938762 E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75391240 Electronic state : 2-A Cartesian coordinates (Angs): C 1.693259 -0.790593 1.337106 C 1.728739 -0.204686 0.003250 C 0.710173 0.785816 -0.432054 O 1.992025 1.210341 -0.035895 H 0.507258 0.862989 -1.498741 C -0.418873 1.272846 0.435117 O -1.694803 0.963949 -0.143430 N -2.070512 -0.364926 -0.037470 O -1.341607 -1.101730 0.564900 O -3.105450 -0.600707 -0.574035 H 1.810416 -1.854987 1.459425 H 1.523069 -0.173786 2.204293 C 2.425892 -1.008327 -1.063388 H 1.929979 -1.971091 -1.186212 H 3.462805 -1.187154 -0.781031 H 2.408935 -0.477288 -2.012831 H -0.360461 0.889304 1.450315 H -0.424869 2.361341 0.454561 Rotational constants (GHz): 2.5767600 0.8464800 0.7687500 Vibrational harmonic frequencies (cm-1): 42.9417 67.3650 92.2002 170.3452 171.3823 210.3833 239.1882 342.8327 361.8224 399.5750 418.8750 434.7228 484.5626 553.1749 661.1092 699.1073 752.5347 799.6416 823.3557 927.2828 938.9937 966.5381 986.0509 1066.8270 1088.2962 1097.1157 1145.4185 1169.2882 1295.5977 1301.9968 1330.3040 1366.9032 1409.0057 1416.7597 1466.9753 1481.9144 1486.1980 1491.3989 1505.9000 1761.7180 3070.6298 3112.4903 3118.4947 3142.2558 3157.7096 3170.0448 3191.9045 3300.5301 Zero-point correction (Hartree): 0.135983 isoprene4NO3-23epoxy-1-yl.pttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75314338 Electronic state : 2-A Cartesian coordinates (Angs): C -1.774894 0.512765 1.543456 C -2.026236 0.147537 0.154872 C -0.981659 -0.515374 -0.668203 O -2.039486 -1.265926 -0.123610 H -1.028111 -0.361621 -1.742895 C 0.381072 -0.842996 -0.132227 O 1.168971 0.328794 -0.396004 N 2.493079 0.213224 -0.020032 O 3.136254 1.185081 -0.260304 O 2.832828 -0.816333 0.491400 H -2.122776 1.461799 1.918173 H -1.268118 -0.163515 2.211813 C -3.086681 0.939292 -0.565048 H -2.815034 1.994315 -0.587691 H -4.041478 0.838902 -0.050007 H -3.201993 0.581129 -1.585712 H 0.353475 -1.044707 0.935174 H 0.814327 -1.699144 -0.647579 Rotational constants (GHz): 3.1646700 0.6482200 0.6195900 Vibrational harmonic frequencies (cm-1): 32.2160 56.2041 96.1107 133.4514 182.6275 198.4173 251.7222 280.3984 339.1373 379.8958 413.2637 471.6887 491.8331 559.2722 651.3950 741.2858 755.2500 794.6039 822.2959 943.9008 954.5437 978.0653 984.8251 1081.4652 1093.3210 1101.7306 1139.6362 1168.2208 1255.4316 1301.3408 1333.0511 1363.0484 1419.1402 1420.8231 1470.0164 1483.0915 1492.4048 1506.1171 1517.1753 1761.8006 3072.1834 3101.8680 3136.5457 3143.5615 3160.1182 3167.1851 3192.1349 3300.0532 Zero-point correction (Hartree): 0.135993 ################################################################################# E-4-NO3-2,3-epoxy-isoprene-1-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------- isoprene4NO3-23epoxy-1-yl.mttmh 5.366e+42 0.55 0.55 2.122e+42 24.1 isoprene4NO3-23epoxy-1-yl.mpttl 3.794e+42 0.45 0.45 1.774e+42 20.2 isoprene4NO3-23epoxy-1-yl.mpptl 4.386e+42 0.55 0.55 1.741e+42 19.8 isoprene4NO3-23epoxy-1-yl.mmmtl 2.291e+42 0.31 0.31 1.346e+42 15.3 isoprene4NO3-23epoxy-1-yl.mtptl 1.314e+42 0.00 0.00 1.314e+42 15 isoprene4NO3-23epoxy-1-yl.mmptl 1.380e+42 1.02 1.02 2.476e+41 2.82 isoprene4NO3-23epoxy-1-yl.mpmtt 2.083e+42 1.64 1.64 1.295e+41 1.47 isoprene4NO3-23epoxy-1-yl.mmmpl 1.515e+42 1.70 1.70 8.625e+40 0.981 isoprene4NO3-23epoxy-1-yl.mmttl 4.567e+42 3.00 3.00 2.883e+40 0.328 Total 8.790e+42 100 isoprene4NO3-23epoxy-1-yl.mmmpl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75076452 Electronic state : 2-A Cartesian coordinates (Angs): C -2.602304 -0.888063 0.781107 C -1.520527 -0.361901 -0.047080 C -1.016442 0.996275 0.295827 O -1.869931 0.813782 -0.809117 H -1.501745 1.470625 1.146689 C 0.344445 1.600475 0.054080 O 1.304663 0.773278 -0.609716 N 1.842186 -0.220729 0.187173 O 1.501271 -0.259755 1.335873 O 2.594482 -0.932178 -0.399210 H -3.312058 -0.211354 1.230980 H -2.701457 -1.949209 0.943485 C -0.713156 -1.397933 -0.786732 H -1.398335 -2.067236 -1.306297 H -0.126752 -1.996528 -0.088840 H -0.056710 -0.945930 -1.523002 H 0.243171 2.439226 -0.633396 H 0.762605 1.951370 0.994318 Rotational constants (GHz): 2.3980400 1.0121600 0.8950900 Vibrational harmonic frequencies (cm-1): 30.3582 96.1622 102.6758 127.7046 214.7819 223.9531 274.1930 297.7282 381.2316 392.1250 415.8281 460.4836 539.1525 579.4887 668.7277 712.9364 744.6327 814.6770 830.7183 918.6857 927.8982 946.7123 975.4615 999.4947 1077.9667 1117.2349 1134.2218 1175.1021 1291.5972 1330.8802 1359.1099 1380.9177 1419.6762 1429.3592 1468.0556 1474.0929 1482.7142 1510.0996 1514.0149 1762.0049 3074.4347 3102.2125 3117.1065 3135.2031 3159.8674 3181.9156 3188.0463 3293.9355 Zero-point correction (Hartree): 0.136361 isoprene4NO3-23epoxy-1-yl.mmmtl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75280133 Electronic state : 2-A Cartesian coordinates (Angs): C 2.293559 0.790567 1.338028 C 1.685404 0.264208 0.121826 C 0.759470 -0.893076 0.252339 O 2.079712 -1.080424 -0.212541 H 0.577575 -1.274971 1.249895 C -0.335008 -1.143528 -0.755240 O -1.239352 -0.033460 -0.902184 N -2.051901 0.183351 0.192464 O -1.947082 -0.573075 1.118261 O -2.772082 1.121478 0.065831 H 2.516344 0.123943 2.156282 H 2.523935 1.840099 1.425489 C 1.580685 1.219811 -1.038697 H 2.573331 1.593269 -1.289046 H 0.949235 2.066455 -0.771284 H 1.161823 0.741071 -1.918951 H 0.091061 -1.238880 -1.750006 H -0.904217 -2.038479 -0.514098 Rotational constants (GHz): 2.4309600 0.8585600 0.8308700 Vibrational harmonic frequencies (cm-1): 32.7224 69.4397 106.1638 161.8846 165.8082 202.8983 220.2197 343.1348 375.0153 388.7740 414.0741 469.9484 520.4740 548.8213 669.4639 721.8827 758.9960 780.1854 823.4553 935.5063 944.0271 950.7870 982.1691 1037.9900 1068.2457 1117.9737 1146.7203 1153.7442 1296.7223 1297.6020 1341.0752 1374.1203 1419.5824 1425.4302 1461.3327 1467.2565 1487.8069 1492.2171 1510.3679 1760.0050 3076.2802 3115.6348 3141.9993 3166.9168 3174.4021 3182.4299 3184.6480 3296.5150 Zero-point correction (Hartree): 0.136195 isoprene4NO3-23epoxy-1-yl.mmptl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75163112 Electronic state : 2-A Cartesian coordinates (Angs): C 3.082991 -0.618887 -0.435550 C 1.808713 0.023272 -0.141702 C 0.749347 -0.776255 0.526787 O 0.681047 -0.532338 -0.853399 H 0.984082 -1.802234 0.793541 C -0.321976 -0.138923 1.399766 O -1.195875 0.708662 0.659201 N -2.020943 0.020362 -0.225585 O -2.624125 0.741742 -0.951326 O -2.047622 -1.172441 -0.136899 H 3.109694 -1.671596 -0.670138 H 3.997355 -0.047670 -0.441716 C 1.819913 1.522975 -0.007996 H 0.816215 1.916486 0.127957 H 2.242689 1.969049 -0.907616 H 2.439902 1.816498 0.839889 H -0.897908 -0.901853 1.917801 H 0.113242 0.540685 2.130932 Rotational constants (GHz): 2.8752600 0.8735800 0.8347000 Vibrational harmonic frequencies (cm-1): 46.3306 76.1352 114.9909 154.2772 170.2017 199.0508 228.1791 304.2506 372.0721 391.1021 409.5584 468.9840 537.0861 579.2035 677.1542 733.2037 749.1197 797.5377 829.7735 919.1883 940.5541 953.3729 977.0847 991.8360 1078.8637 1109.1988 1152.4957 1158.2239 1294.6972 1309.0081 1345.7992 1377.8736 1418.4613 1427.9095 1461.5387 1466.5294 1490.7473 1501.4219 1509.2512 1775.3008 3071.2818 3103.8064 3135.7298 3140.7245 3156.5501 3173.9791 3184.6327 3295.9919 Zero-point correction (Hartree): 0.136144 isoprene4NO3-23epoxy-1-yl.mmttl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.74813424 Electronic state : 2-A Cartesian coordinates (Angs): C -3.383778 -0.057723 -0.455462 C -2.000803 0.185718 -0.054433 C -1.100166 -0.995492 -0.034108 O -1.615303 -0.494164 1.169526 H -1.551433 -1.934501 -0.353710 C 0.388250 -1.076178 -0.229768 O 0.998750 0.180002 0.071584 N 2.377444 0.168453 -0.019731 O 2.902476 -0.856818 -0.351087 O 2.871313 1.217230 0.248324 H -3.834315 -1.021586 -0.275242 H -3.972014 0.728439 -0.900737 C -1.520699 1.606469 -0.205288 H -2.290222 2.281707 0.167920 H -1.346693 1.837910 -1.256190 H -0.606353 1.777344 0.349334 H 0.794524 -1.839875 0.434157 H 0.609686 -1.355366 -1.259824 Rotational constants (GHz): 3.3058900 0.7150300 0.6368200 Vibrational harmonic frequencies (cm-1): 36.4797 55.5948 93.5874 132.8812 155.0767 178.4653 236.5523 271.4761 278.3813 388.8749 418.6949 464.5355 546.8069 591.8608 631.4300 735.5966 767.1361 809.3928 820.7595 928.0295 953.0057 963.2978 984.7704 1007.2926 1080.3114 1124.5640 1156.5863 1172.4477 1290.5635 1302.4539 1359.8876 1371.4414 1423.1387 1439.2480 1467.4649 1478.6662 1501.0246 1508.9761 1510.6097 1762.2566 3076.8439 3080.3882 3102.7910 3132.1407 3136.1698 3181.6366 3209.4643 3292.8639 Zero-point correction (Hartree): 0.135806 isoprene4NO3-23epoxy-1-yl.mpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75069773 Electronic state : 2-A Cartesian coordinates (Angs): C 3.181407 -0.508870 -0.503751 C 1.890391 0.043350 -0.111686 C 0.811452 -0.914571 0.257922 O 0.802174 -0.279592 -0.999295 H 1.049462 -1.973376 0.208736 C -0.314560 -0.571351 1.196268 O -1.573429 -0.850468 0.566533 N -2.109282 0.204752 -0.167736 O -1.637217 1.293887 -0.016928 O -3.024604 -0.131339 -0.846614 H 4.090787 0.041990 -0.325361 H 3.225740 -1.466989 -0.997589 C 1.891460 1.457357 0.408137 H 2.442409 2.094378 -0.283088 H 2.380873 1.508098 1.381032 H 0.879709 1.845772 0.485468 H -0.303855 -1.236039 2.057314 H -0.296440 0.457505 1.536732 Rotational constants (GHz): 3.0256400 0.8102800 0.7671500 Vibrational harmonic frequencies (cm-1): 41.9100 66.7981 83.0058 143.2362 185.1979 209.7809 245.0761 321.8366 380.5121 400.2007 429.1740 462.0114 508.2613 570.0401 665.5211 688.0928 751.0975 809.0785 816.1399 907.3503 933.8111 946.3720 983.4540 1057.8715 1068.6647 1112.5860 1141.2732 1152.7387 1301.9540 1309.0854 1349.2946 1372.3459 1415.7086 1422.4294 1465.0463 1470.3425 1487.4112 1497.1356 1518.5847 1771.0212 3073.1116 3124.9633 3137.5051 3138.7671 3174.0704 3185.5337 3197.6813 3296.7070 Zero-point correction (Hartree): 0.136211 isoprene4NO3-23epoxy-1-yl.mpptl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75212625 Electronic state : 2-A Cartesian coordinates (Angs): C 2.835263 1.412421 -0.044548 C 2.088720 0.161806 0.031372 C 0.611716 0.242238 0.162834 O 1.411090 -0.058622 1.284799 H 0.171161 1.234460 0.172905 C -0.297770 -0.841195 -0.338280 O -1.567547 -0.823627 0.340015 N -2.444901 0.148995 -0.101999 O -3.476724 0.150856 0.488098 O -2.085863 0.857604 -1.002449 H 2.464836 2.287345 0.466186 H 3.763668 1.465798 -0.590131 C 2.762142 -1.044701 -0.571761 H 3.748527 -1.169572 -0.125848 H 2.889505 -0.906694 -1.645448 H 2.197222 -1.955352 -0.395841 H -0.457780 -0.770714 -1.411812 H 0.089086 -1.821337 -0.077421 Rotational constants (GHz): 3.4115200 0.6570800 0.6319000 Vibrational harmonic frequencies (cm-1): 26.5689 70.1913 95.3541 132.0548 163.4388 197.6160 206.4538 292.3378 375.6495 389.5929 431.5835 458.9840 488.6329 562.8042 656.2105 707.7934 744.8001 821.0584 841.3199 915.1642 935.6514 949.7471 983.1266 1039.7223 1081.7663 1125.9997 1130.6757 1148.7841 1295.7570 1314.7156 1342.7474 1374.8149 1408.5718 1423.6465 1466.5892 1469.3634 1478.3722 1494.6028 1515.2919 1761.1257 3075.1708 3119.2700 3138.4651 3152.8874 3172.5649 3184.7817 3190.5042 3296.4235 Zero-point correction (Hartree): 0.135890 isoprene4NO3-23epoxy-1-yl.mpttl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75217897 Electronic state : 2-A Cartesian coordinates (Angs): C -3.389066 -0.725771 -0.592817 C -2.259055 -0.009011 -0.012179 C -0.899655 -0.560035 -0.242291 O -1.538175 -0.742489 0.998968 H -0.822135 -1.458859 -0.847796 C 0.321884 0.305630 -0.273850 O 1.420479 -0.589030 -0.018916 N 2.656974 0.024375 -0.024881 O 2.685772 1.206322 -0.230321 O 3.556738 -0.726507 0.179758 H -3.339894 -1.797151 -0.708697 H -4.283734 -0.198128 -0.881984 C -2.481918 1.454557 0.271242 H -3.368080 1.571154 0.894510 H -2.647310 1.997332 -0.659401 H -1.641213 1.897835 0.796254 H 0.455687 0.767923 -1.251634 H 0.296207 1.070685 0.496373 Rotational constants (GHz): 3.8995700 0.5941700 0.5486600 Vibrational harmonic frequencies (cm-1): 42.6236 59.7282 95.8814 142.9480 153.3120 193.6629 228.1260 259.7797 285.9778 384.8824 429.9414 465.1243 500.1924 567.6993 643.2728 736.3746 745.7564 822.2796 844.8515 926.1379 950.0876 961.0308 987.4770 1060.5048 1076.8204 1124.7610 1136.8844 1151.1232 1279.5618 1298.0585 1344.1201 1366.7041 1417.5281 1424.0124 1466.8065 1476.6103 1494.7473 1502.2848 1516.9479 1759.3313 3075.4098 3097.2159 3138.7642 3140.7389 3166.9083 3182.5065 3183.8991 3294.5808 Zero-point correction (Hartree): 0.135788 isoprene4NO3-23epoxy-1-yl.mtptl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75332116 Electronic state : 2-A Cartesian coordinates (Angs): C -2.393120 -0.770099 1.283437 C -1.718729 -0.215748 0.115308 C -0.734835 0.873362 0.345344 O -2.019158 1.178593 -0.138065 H -0.551271 1.169371 1.376527 C 0.399177 1.228019 -0.579205 O 1.670494 0.986504 0.039556 N 2.049466 -0.344739 0.077977 O 1.333530 -1.141275 -0.461161 O 3.074122 -0.521991 0.654000 H -2.582559 -0.142602 2.140403 H -2.709026 -1.800635 1.296717 C -1.672098 -1.096811 -1.101911 H -2.690313 -1.342985 -1.402677 H -1.140784 -2.019251 -0.874518 H -1.180939 -0.608907 -1.938563 H 0.342021 0.725618 -1.539721 H 0.412328 2.305576 -0.736488 Rotational constants (GHz): 2.5434000 0.8608100 0.7783500 Vibrational harmonic frequencies (cm-1): 50.7234 68.9175 99.7903 176.3291 196.3669 210.9084 248.9776 348.1520 366.7418 396.2670 425.3035 436.4220 491.1596 539.2362 660.7410 696.4381 742.1389 789.2563 822.8734 928.1381 943.0675 970.6164 982.3090 1053.5342 1083.4996 1118.4770 1142.8929 1172.6381 1288.1449 1294.7911 1337.2262 1370.9948 1412.6615 1427.2871 1466.4463 1477.2018 1480.5315 1498.2569 1514.7023 1763.9749 3079.7580 3113.0912 3118.3937 3147.3795 3172.6368 3183.9333 3185.0861 3296.1136 Zero-point correction (Hartree): 0.136213 isoprene4NO3-23epoxy-1-yl.mttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -550.75212459 Electronic state : 2-A Cartesian coordinates (Angs): C -3.045767 0.730135 -0.842330 C -2.014289 0.198423 0.040240 C -1.022364 -0.739014 -0.543167 O -2.082103 -1.231425 0.241455 H -1.105047 -0.947704 -1.605616 C 0.354656 -0.919141 0.031791 O 1.107419 0.210049 -0.442171 N 2.439566 0.193467 -0.073757 O 2.812708 -0.722971 0.602823 O 3.053128 1.124758 -0.488510 H -3.451685 1.715443 -0.679741 H -3.409078 0.131282 -1.662750 C -1.693026 1.023151 1.258331 H -2.601702 1.188519 1.836392 H -1.296248 1.991408 0.954461 H -0.968727 0.532556 1.901633 H 0.335040 -0.931317 1.118021 H 0.816002 -1.839069 -0.324066 Rotational constants (GHz): 3.0860700 0.6734000 0.6355100 Vibrational harmonic frequencies (cm-1): 29.0258 57.4465 92.0936 133.1774 145.1864 194.2656 246.0025 285.0258 338.1309 381.0755 411.4955 467.0382 514.0832 538.4793 649.9299 739.0344 752.7379 785.9300 822.6575 945.4763 950.2269 974.6374 990.8091 1062.2530 1088.5124 1120.8101 1139.9692 1163.2310 1253.6665 1295.1015 1342.5327 1367.1384 1424.1611 1424.6839 1467.1376 1474.1769 1492.5736 1505.8792 1529.8458 1762.3494 3077.4015 3103.8449 3142.2454 3143.6427 3166.0989 3180.7616 3183.0435 3294.6482 Zero-point correction (Hartree): 0.135892 ################################################################################# syn-1-NO3-isoprene-2,3-epoxide-4-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-OO.ptpttt 4.515e+43 0.28 0.28 2.817e+43 10 isoprene1NO3-23epoxy-4-OO.pppppm 2.651e+43 0.00 0.00 2.651e+43 9.42 isoprene1NO3-23epoxy-4-OO.ptpptt 8.554e+43 0.75 0.75 2.422e+43 8.6 isoprene1NO3-23epoxy-4-OO.pttptm 1.540e+44 1.11 1.11 2.352e+43 8.36 isoprene1NO3-23epoxy-4-OO.pttttt 3.048e+44 1.60 1.60 2.031e+43 7.22 isoprene1NO3-23epoxy-4-OO.ppttpm 6.178e+43 0.78 0.78 1.657e+43 5.89 isoprene1NO3-23epoxy-4-OO.pppmtm 5.762e+43 0.95 0.95 1.150e+43 4.09 isoprene1NO3-23epoxy-4-OO.ptpttm 7.616e+43 1.16 1.16 1.073e+43 3.81 isoprene1NO3-23epoxy-4-OO.pmptpm 3.499e+43 0.71 0.71 1.053e+43 3.74 isoprene1NO3-23epoxy-4-OO.pttttm 2.545e+44 2.02 2.02 8.455e+42 3 isoprene1NO3-23epoxy-4-OO.pptmpp 1.168e+44 1.70 1.70 6.620e+42 2.35 isoprene1NO3-23epoxy-4-OO.ppmmpm 3.897e+43 1.11 1.11 5.951e+42 2.11 isoprene1NO3-23epoxy-4-OO.pptptm 1.151e+44 1.82 1.82 5.337e+42 1.9 isoprene1NO3-23epoxy-4-OO.ptttpm 7.879e+43 1.63 1.63 5.045e+42 1.79 isoprene1NO3-23epoxy-4-OO.pmpttt 9.531e+43 1.78 1.78 4.680e+42 1.66 isoprene1NO3-23epoxy-4-OO.ppptpt 4.244e+43 1.33 1.33 4.489e+42 1.6 isoprene1NO3-23epoxy-4-OO.ppttpt 1.430e+44 2.07 2.07 4.369e+42 1.55 isoprene1NO3-23epoxy-4-OO.ptmtpm 3.653e+43 1.29 1.29 4.171e+42 1.48 isoprene1NO3-23epoxy-4-OO.ptptpm 4.706e+43 1.44 1.44 4.166e+42 1.48 isoprene1NO3-23epoxy-4-OO.pptttt 1.993e+44 2.36 2.36 3.727e+42 1.32 isoprene1NO3-23epoxy-4-OO.pmptpt 4.512e+43 1.51 1.51 3.495e+42 1.24 isoprene1NO3-23epoxy-4-OO.pmpttm 5.906e+43 1.71 1.71 3.267e+42 1.16 isoprene1NO3-23epoxy-4-OO.ptmmtm 4.749e+43 1.59 1.59 3.244e+42 1.15 isoprene1NO3-23epoxy-4-OO.pttmpp 1.231e+44 2.20 2.20 3.009e+42 1.07 isoprene1NO3-23epoxy-4-OO.ppmtpm 8.710e+43 2.00 2.00 2.963e+42 1.05 isoprene1NO3-23epoxy-4-OO.ppmppp 1.218e+44 2.22 2.22 2.872e+42 1.02 isoprene1NO3-23epoxy-4-OO.ppmppt 1.551e+44 2.54 2.54 2.125e+42 0.755 isoprene1NO3-23epoxy-4-OO.ptptpt 7.225e+43 2.10 2.10 2.071e+42 0.736 isoprene1NO3-23epoxy-4-OO.pmtttm 1.048e+44 2.34 2.34 2.017e+42 0.717 isoprene1NO3-23epoxy-4-OO.ptttpt 1.514e+44 2.58 2.58 1.940e+42 0.689 isoprene1NO3-23epoxy-4-OO.ptmtmm 1.188e+44 2.50 2.50 1.730e+42 0.615 isoprene1NO3-23epoxy-4-OO.pptttm 1.882e+44 2.78 2.78 1.713e+42 0.609 isoprene1NO3-23epoxy-4-OO.pppttt 8.351e+43 2.31 2.31 1.691e+42 0.601 isoprene1NO3-23epoxy-4-OO.ppmmpt 1.146e+44 2.50 2.50 1.677e+42 0.596 isoprene1NO3-23epoxy-4-OO.ppptpm 7.006e+43 2.22 2.22 1.657e+42 0.589 isoprene1NO3-23epoxy-4-OO.pmttpm 1.103e+44 2.58 2.58 1.419e+42 0.504 isoprene1NO3-23epoxy-4-OO.pppttm 2.797e+44 3.19 3.19 1.282e+42 0.456 isoprene1NO3-23epoxy-4-OO.pppppt 8.278e+43 2.50 2.50 1.223e+42 0.434 isoprene1NO3-23epoxy-4-OO.pmmttt 6.128e+43 2.34 2.34 1.175e+42 0.417 isoprene1NO3-23epoxy-4-OO.ppmttt 6.488e+43 2.43 2.43 1.072e+42 0.381 isoprene1NO3-23epoxy-4-OO.ptmtpp 1.757e+44 3.10 3.10 9.377e+41 0.333 isoprene1NO3-23epoxy-4-OO.ptptmt 3.735e+43 2.25 2.25 8.327e+41 0.296 isoprene1NO3-23epoxy-4-OO.pppptt 1.036e+44 2.88 2.88 8.048e+41 0.286 isoprene1NO3-23epoxy-4-OO.pttpmt 1.488e+44 3.11 3.11 7.779e+41 0.276 isoprene1NO3-23epoxy-4-OO.ptmppm 5.672e+43 2.58 2.58 7.279e+41 0.259 isoprene1NO3-23epoxy-4-OO.ptmtpt 1.961e+44 3.34 3.34 6.990e+41 0.248 isoprene1NO3-23epoxy-4-OO.ptttmm 1.016e+44 3.01 3.01 6.267e+41 0.223 isoprene1NO3-23epoxy-4-OO.pmtptt 1.488e+44 3.29 3.29 5.740e+41 0.204 isoprene1NO3-23epoxy-4-OO.ppmmtt 1.179e+44 3.15 3.15 5.730e+41 0.204 isoprene1NO3-23epoxy-4-OO.ptttmt 6.160e+43 2.77 2.77 5.686e+41 0.202 isoprene1NO3-23epoxy-4-OO.ppttmt 4.217e+44 3.93 3.93 5.520e+41 0.196 isoprene1NO3-23epoxy-4-OO.pmttpt 1.487e+44 3.36 3.36 5.102e+41 0.181 isoprene1NO3-23epoxy-4-OO.pmmtpm 2.197e+43 2.24 2.24 4.977e+41 0.177 isoprene1NO3-23epoxy-4-OO.pmtptp 1.060e+44 3.27 3.27 4.222e+41 0.15 isoprene1NO3-23epoxy-4-OO.pmmttm 1.419e+43 2.12 2.12 3.962e+41 0.141 isoprene1NO3-23epoxy-4-OO.ppmttm 1.159e+44 3.67 3.67 2.343e+41 0.0833 isoprene1NO3-23epoxy-4-OO.ptmmmt 1.642e+44 4.03 4.03 1.829e+41 0.065 isoprene1NO3-23epoxy-4-OO.ppppmt 9.287e+43 3.71 3.71 1.752e+41 0.0623 isoprene1NO3-23epoxy-4-OO.ppttmm 1.552e+44 4.03 4.03 1.713e+41 0.0609 isoprene1NO3-23epoxy-4-OO.ppmmmt 8.374e+43 3.77 3.77 1.435e+41 0.051 isoprene1NO3-23epoxy-4-OO.ppptmt 7.622e+43 3.73 3.73 1.407e+41 0.05 isoprene1NO3-23epoxy-4-OO.pmmtmt 6.226e+43 3.64 3.64 1.340e+41 0.0476 isoprene1NO3-23epoxy-4-OO.ppmtmt 4.409e+43 3.82 3.82 6.913e+40 0.0246 isoprene1NO3-23epoxy-4-OO.ppptmm 2.250e+43 5.52 5.52 2.006e+39 0.000713 Total 2.814e+44 100 isoprene1NO3-23epoxy-4-OO.pmmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12818178 Electronic state : 2-A Cartesian coordinates (Angs): C -1.573785 -0.740554 1.084803 C -1.155338 0.703321 0.924812 C -0.230020 1.237935 -0.087854 O -1.646371 1.402835 -0.192769 C 0.506876 2.522097 0.183200 C 0.369667 0.301572 -1.122074 O 0.938209 -0.886379 -0.539802 N 2.184527 -0.727893 0.032595 O 2.730000 0.333282 -0.092057 O 2.568007 -1.706172 0.591394 O -1.761986 -1.392708 -0.176698 H -0.805695 -1.310527 1.605466 H -2.518777 -0.796701 1.622088 H -1.206949 1.251351 1.863389 H 1.499163 2.328351 0.583498 H -0.058553 3.129843 0.886594 H 0.617664 3.084774 -0.744744 H -0.415155 -0.097195 -1.757623 H 1.122939 0.803853 -1.723288 O -2.956700 -1.181449 -0.647676 Rotational constants (GHz): 1.3844900 0.7464700 0.5660000 Vibrational harmonic frequencies (cm-1): 19.3719 61.2463 76.1461 96.0619 122.1399 168.5928 184.7075 233.3700 264.1981 298.9168 343.5639 382.4674 451.8565 509.3415 531.9259 649.2593 686.1837 702.7680 776.7704 821.8661 823.0218 927.5973 934.1009 965.4961 971.6600 1007.9596 1033.2826 1070.4265 1117.7921 1144.0942 1163.5270 1243.9634 1265.3839 1314.2296 1328.6187 1350.6579 1381.7965 1396.5943 1421.6825 1425.5872 1474.6290 1482.9949 1489.4770 1497.8818 1531.7165 1757.9047 3071.6512 3097.2318 3122.5201 3125.2079 3143.2751 3157.6044 3169.6080 3187.3346 Zero-point correction (Hartree): 0.148029 isoprene1NO3-23epoxy-4-OO.pmmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13063938 Electronic state : 2-A Cartesian coordinates (Angs): C 0.329808 1.719987 -0.753151 C 1.317001 0.921038 0.052078 C 1.417775 -0.546995 0.025863 O 2.333254 0.281881 -0.694315 C 2.035515 -1.259589 1.198200 C 0.520517 -1.403230 -0.853426 O -0.815775 -0.922858 -1.056194 N -1.634799 -1.015672 0.060888 O -1.126251 -1.394440 1.079206 O -2.757031 -0.700521 -0.154368 O -0.915807 1.807883 -0.035728 H 0.691785 2.733734 -0.915504 H 0.094682 1.241618 -1.698601 H 1.652827 1.413249 0.959912 H 1.261403 -1.614922 1.874884 H 2.705638 -0.589161 1.731506 H 2.614980 -2.115567 0.848894 H 0.916402 -1.420478 -1.866704 H 0.473729 -2.418121 -0.463820 O -0.804834 2.589567 0.997130 Rotational constants (GHz): 1.1122500 0.9549400 0.6596200 Vibrational harmonic frequencies (cm-1): 43.3289 70.9480 81.6506 98.8991 117.5523 157.3978 202.6941 233.2079 271.0974 321.3181 359.5441 394.2480 430.7959 451.6868 531.9040 593.9587 665.6567 713.8753 759.2328 818.4561 844.1837 922.5328 964.7550 972.2143 977.9256 987.7370 1078.3786 1094.7074 1124.2344 1155.4655 1159.9920 1235.8800 1264.2280 1306.7406 1321.9155 1349.9232 1382.7909 1387.6947 1418.1874 1430.3152 1483.8927 1489.3052 1496.5113 1498.3461 1533.2100 1774.9234 3070.4933 3107.4892 3112.7307 3142.8320 3147.8015 3163.6668 3170.6742 3191.4655 Zero-point correction (Hartree): 0.148265 isoprene1NO3-23epoxy-4-OO.pmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13074616 Electronic state : 2-A Cartesian coordinates (Angs): C -0.993077 1.723655 0.553109 C -1.580926 0.557591 -0.192306 C -1.212833 -0.854112 -0.009028 O -2.388392 -0.295760 0.590932 C -1.508070 -1.835367 -1.110155 C -0.162328 -1.285865 1.002703 O 1.002089 -0.456976 1.108308 N 1.885152 -0.558666 0.044738 O 2.867235 0.089905 0.190351 O 1.567570 -1.273539 -0.863395 O -0.183414 2.522093 -0.329939 H -1.786672 2.396088 0.874956 H -0.390329 1.423128 1.406017 H -2.000077 0.826841 -1.158998 H -0.627140 -1.990739 -1.728058 H -2.325471 -1.467368 -1.726402 H -1.807393 -2.793207 -0.682022 H -0.583843 -1.220149 2.003435 H 0.148956 -2.309917 0.807024 O 0.749827 1.815597 -0.893138 Rotational constants (GHz): 1.1873000 0.9369900 0.6576000 Vibrational harmonic frequencies (cm-1): 55.6439 73.1104 95.7182 103.8518 124.3095 151.4372 205.5255 237.4441 287.5830 320.5677 340.2649 363.9105 415.7766 458.5145 522.3773 595.6030 669.2737 714.2709 757.5463 814.3469 854.9416 923.9198 959.8323 967.3887 977.1811 1012.2430 1068.1109 1096.1313 1117.0238 1145.6908 1169.1971 1242.9804 1264.3066 1280.2720 1322.9777 1351.9437 1384.5248 1397.4369 1418.9814 1430.1427 1483.9563 1489.3678 1496.6412 1496.9495 1537.6353 1775.6848 3071.7160 3107.2640 3108.7248 3129.8533 3143.8748 3162.8908 3169.5030 3174.7873 Zero-point correction (Hartree): 0.148175 isoprene1NO3-23epoxy-4-OO.pmmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13010267 Electronic state : 2-A Cartesian coordinates (Angs): C 1.522778 -0.356623 -0.021310 C 0.849549 0.920210 -0.421523 C -0.451517 1.382044 0.093607 O 0.773571 1.931910 0.566377 C -1.279501 2.338254 -0.721747 C -1.214455 0.566069 1.125258 O -1.075964 -0.856923 0.987739 N -1.697675 -1.387028 -0.128879 O -2.342561 -0.638880 -0.809214 O -1.498696 -2.550809 -0.266930 O 2.925232 -0.173833 -0.317364 H 1.427040 -0.559431 1.042233 H 1.175067 -1.213613 -0.598630 H 1.133809 1.278471 -1.407206 H -2.026666 1.801316 -1.301909 H -0.638315 2.908846 -1.389628 H -1.790462 3.038240 -0.058918 H -0.797670 0.744525 2.113911 H -2.270976 0.823930 1.117232 O 3.607267 -1.238068 -0.028189 Rotational constants (GHz): 1.1660500 0.7187700 0.5078000 Vibrational harmonic frequencies (cm-1): 29.8393 60.2971 63.7157 117.0932 120.9961 136.1353 194.3816 228.8957 258.8786 303.2260 326.2690 397.9066 412.5802 445.9610 539.3166 569.7954 668.8906 714.4842 784.1895 823.2201 860.0741 928.1447 932.5693 967.9061 984.1844 1015.4598 1070.1363 1093.1154 1121.9678 1141.0787 1152.9325 1259.2800 1276.3002 1291.4924 1315.1277 1352.1605 1382.5837 1395.8806 1419.3213 1430.8261 1477.4220 1486.6408 1490.9935 1496.7925 1537.1691 1763.7434 3071.1844 3094.5306 3112.4009 3140.9405 3144.3539 3168.9091 3170.1672 3172.3953 Zero-point correction (Hartree): 0.147886 isoprene1NO3-23epoxy-4-OO.pmptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13295695 Electronic state : 2-A Cartesian coordinates (Angs): C 1.360952 -1.113918 0.899561 C 1.159682 0.378129 1.006512 C 0.388646 1.162578 0.029789 O -0.157866 0.835455 1.293878 C 0.716039 2.611117 -0.197711 C -0.285240 0.503269 -1.161483 O -0.928413 -0.714191 -0.804424 N -2.121019 -0.537425 -0.098936 O -2.643538 0.534344 -0.150416 O -2.476087 -1.531597 0.448489 O 1.842008 -1.484749 -0.411963 H 2.100777 -1.462993 1.617259 H 0.425388 -1.652039 1.021731 H 1.930236 0.912615 1.549330 H 1.355039 2.723363 -1.074226 H 1.229765 3.024864 0.666725 H -0.202589 3.174864 -0.362392 H -1.001286 1.185347 -1.615084 H 0.452087 0.203968 -1.903687 O 2.928552 -0.838646 -0.708953 Rotational constants (GHz): 1.3754200 0.7864500 0.6298900 Vibrational harmonic frequencies (cm-1): 43.4681 49.4020 73.7582 94.9253 115.2882 159.8707 188.9983 237.6391 266.5585 325.3615 348.1381 377.6385 464.4770 486.7309 515.7516 644.2745 666.2420 696.5524 776.3925 817.3143 824.1138 916.0882 941.6773 949.8659 965.8207 998.9197 1087.9468 1103.6824 1116.6350 1133.3447 1157.1490 1250.0383 1256.9160 1300.3360 1312.6057 1365.1643 1386.9136 1401.5529 1417.6582 1430.5657 1480.1097 1486.3073 1491.9490 1496.4004 1535.0556 1777.3247 3066.8183 3108.2437 3110.5522 3135.7618 3160.7182 3162.3571 3165.9087 3183.7367 Zero-point correction (Hartree): 0.148142 isoprene1NO3-23epoxy-4-OO.pmptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13161652 Electronic state : 2-A Cartesian coordinates (Angs): C 1.688884 -0.318468 0.868573 C 0.952427 0.993455 0.904237 C -0.081551 1.370819 -0.075792 O -0.432556 0.952614 1.228325 C -0.325319 2.819640 -0.391967 C -0.493295 0.433181 -1.198511 O -0.630158 -0.909712 -0.752585 N -1.787298 -1.141519 -0.003787 O -2.666218 -0.337082 -0.077293 O -1.740204 -2.164673 0.599179 O 2.295042 -0.436923 -0.440837 H 2.494909 -0.354852 1.597816 H 1.015394 -1.160661 1.007646 H 1.481540 1.812350 1.379368 H 0.191060 3.103193 -1.309671 H 0.027047 3.451273 0.420087 H -1.393533 2.989696 -0.528972 H -1.422126 0.773596 -1.651610 H 0.284601 0.379254 -1.956997 O 3.097259 -1.453597 -0.503089 Rotational constants (GHz): 1.1843500 0.8213200 0.5975900 Vibrational harmonic frequencies (cm-1): 32.5673 58.7976 73.9859 102.4811 112.5110 128.2893 201.8643 249.8598 269.1332 333.2100 343.2973 382.0609 423.5641 482.5235 529.5552 593.6850 666.1124 696.3905 764.8878 818.0706 838.7980 915.2966 949.0236 959.2763 996.8606 1012.3698 1082.5620 1102.3049 1120.3398 1139.2849 1159.3806 1246.7481 1257.3693 1290.0322 1313.7083 1360.5720 1386.5619 1403.0316 1418.8969 1430.3478 1481.5636 1489.4301 1496.7712 1501.3960 1534.0275 1778.5698 3066.3993 3109.1430 3110.3091 3135.4002 3153.7096 3160.6285 3163.6173 3173.7541 Zero-point correction (Hartree): 0.148082 isoprene1NO3-23epoxy-4-OO.pmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13091167 Electronic state : 2-A Cartesian coordinates (Angs): C -1.526658 -0.579539 0.598334 C -1.122178 0.683881 -0.127186 C 0.158788 1.380341 0.054636 O -0.085213 0.584351 -1.091756 C 0.273629 2.860195 -0.179921 C 1.207182 0.832087 1.001924 O 1.242760 -0.589698 0.980700 N 1.901419 -1.128314 -0.134213 O 1.643164 -2.276156 -0.298310 O 2.639823 -0.413546 -0.737923 O -2.956934 -0.750026 0.526691 H -1.053115 -1.452708 0.153389 H -1.317230 -0.548071 1.665506 H -1.969331 1.281002 -0.450552 H 0.215971 3.406761 0.762137 H -0.525932 3.201379 -0.833189 H 1.229967 3.086360 -0.652352 H 2.189410 1.238300 0.768808 H 0.959008 1.075062 2.034678 O -3.356508 -0.861384 -0.703861 Rotational constants (GHz): 1.2778700 0.7117800 0.5386000 Vibrational harmonic frequencies (cm-1): 29.1197 60.0550 67.5921 95.3158 119.2903 161.9508 179.2959 225.1669 268.9001 307.8915 339.4339 371.8243 453.6729 479.5987 523.9313 572.4381 665.7967 689.5911 749.1495 814.9767 884.0541 908.2369 926.5497 967.5873 995.4865 1013.8673 1054.6906 1099.6784 1123.8423 1131.8315 1161.6278 1246.9672 1255.0720 1299.5397 1308.2458 1348.4283 1383.7442 1399.2686 1418.4667 1430.4235 1474.7949 1481.2123 1487.4119 1496.5461 1539.8732 1784.8841 3066.2914 3100.4075 3103.7481 3134.0344 3150.2093 3152.4094 3161.5732 3164.4768 Zero-point correction (Hartree): 0.147695 isoprene1NO3-23epoxy-4-OO.pmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13062225 Electronic state : 2-A Cartesian coordinates (Angs): C -1.655210 -0.191015 0.247236 C -0.908661 0.988710 -0.314561 C 0.448777 1.394569 0.072975 O 0.208479 0.732500 -1.156453 C 0.874748 2.832808 -0.025561 C 1.240377 0.601307 1.093342 O 1.008754 -0.796033 0.975722 N 1.689203 -1.398220 -0.092789 O 1.241751 -2.463469 -0.368293 O 2.618777 -0.812692 -0.555462 O -2.993114 -0.113018 -0.295257 H -1.216723 -1.137427 -0.060167 H -1.745682 -0.161636 1.332735 H -1.564850 1.773982 -0.679652 H 0.795665 3.326901 0.943472 H 0.251662 3.362698 -0.742059 H 1.911738 2.888362 -0.357726 H 2.303491 0.816986 1.006839 H 0.911002 0.840054 2.103952 O -3.768510 -1.007370 0.232437 Rotational constants (GHz): 1.2215700 0.6978300 0.5081300 Vibrational harmonic frequencies (cm-1): 33.9490 49.1744 71.5877 72.2059 117.7569 132.7693 175.8607 244.5482 248.9537 299.3759 326.1229 376.3980 419.5193 471.5356 520.7738 578.6672 666.2143 690.5000 748.7731 816.0021 884.4700 908.2137 921.6006 976.7065 993.7132 1008.9882 1071.6776 1103.4087 1128.2995 1138.9598 1159.4998 1248.7590 1264.6227 1295.4478 1309.7327 1343.6876 1384.1752 1396.8831 1418.8952 1432.7200 1480.7452 1481.7785 1489.6210 1496.6070 1548.0837 1785.0273 3067.1943 3095.2830 3102.2435 3135.3096 3142.7446 3152.4577 3162.0691 3162.4985 Zero-point correction (Hartree): 0.147518 isoprene1NO3-23epoxy-4-OO.pmtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12827607 Electronic state : 2-A Cartesian coordinates (Angs): C 1.374400 -0.995284 -0.428817 C 1.469426 0.482294 -0.142135 C 0.350387 1.428386 -0.012087 O 1.039242 0.948828 1.127161 C 0.574955 2.884725 -0.332783 C -1.107732 1.057168 -0.111296 O -1.239435 -0.357882 0.029396 N -2.548877 -0.809514 0.037717 O -3.413774 0.010060 -0.078922 O -2.632029 -1.989382 0.158793 O 2.700388 -1.541792 -0.591753 H 0.883869 -1.523714 0.383732 H 0.879863 -1.211332 -1.372996 H 2.413997 0.909369 -0.469464 H 0.340614 3.095862 -1.375912 H 1.613722 3.144049 -0.142903 H -0.056318 3.512858 0.297160 H -1.660130 1.556803 0.684821 H -1.514666 1.370257 -1.072819 O 3.417179 -1.361242 0.476209 Rotational constants (GHz): 1.2982000 0.5895300 0.4331000 Vibrational harmonic frequencies (cm-1): 35.5412 58.5213 66.9735 79.6102 109.9395 150.9495 179.0119 198.3532 242.5085 267.6096 286.1140 357.1278 437.3004 476.9015 518.8021 569.9687 642.2183 730.6379 798.5714 819.2478 893.5244 930.8357 952.6351 973.0886 996.2495 1004.0371 1064.3339 1110.4992 1126.4671 1134.8959 1162.4834 1243.9480 1251.1802 1295.6519 1301.6765 1354.8669 1379.1446 1400.9036 1420.1302 1443.4126 1472.0322 1485.0745 1497.4834 1509.3598 1544.0095 1768.6063 3067.1494 3083.9754 3117.4357 3132.6674 3135.2988 3138.2758 3164.2562 3182.1632 Zero-point correction (Hartree): 0.147542 isoprene1NO3-23epoxy-4-OO.pmtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12812081 Electronic state : 2-A Cartesian coordinates (Angs): C 1.580068 -0.655563 -0.193459 C 1.408785 0.825231 -0.013497 C 0.146888 1.579619 -0.008745 O 0.828981 1.292924 1.197926 C 0.159751 3.030245 -0.421735 C -1.225656 0.975013 -0.164361 O -1.150105 -0.432581 0.059125 N -2.374302 -1.080751 0.011558 O -3.340662 -0.412410 -0.219530 O -2.288498 -2.249376 0.209770 O 2.994412 -0.908652 -0.021750 H 1.039587 -1.228021 0.553373 H 1.309834 -0.991918 -1.193413 H 2.287553 1.386161 -0.322764 H -0.029327 3.133467 -1.489852 H 1.127285 3.467991 -0.188439 H -0.607518 3.584566 0.120143 H -1.899849 1.426030 0.564129 H -1.610210 1.167715 -1.165769 O 3.278839 -2.153405 -0.243984 Rotational constants (GHz): 1.1031000 0.6230400 0.4207300 Vibrational harmonic frequencies (cm-1): 34.7051 59.4459 62.6618 78.2066 109.5605 148.8341 157.4782 178.5771 250.6703 264.9739 281.9161 356.9526 404.5657 457.8469 520.6770 571.1076 641.6751 730.7715 799.2960 819.1079 887.0618 927.9645 953.4923 975.7032 994.6967 1010.6629 1071.9843 1112.0174 1132.4669 1143.7422 1158.9120 1244.3875 1260.9920 1295.4081 1303.5205 1349.8725 1378.1908 1399.7597 1420.3023 1444.8687 1481.6913 1486.0655 1497.0978 1509.9318 1552.4879 1769.5682 3068.4800 3085.6947 3105.1746 3132.4316 3134.7108 3140.1904 3164.9192 3185.0768 Zero-point correction (Hartree): 0.147417 isoprene1NO3-23epoxy-4-OO.pmttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12972023 Electronic state : 2-A Cartesian coordinates (Angs): C 0.857634 1.578227 -0.804518 C 1.764409 0.390075 -0.594041 C 1.314021 -0.882195 -0.012624 O 1.544515 -0.762567 -1.401712 C 2.292584 -1.736191 0.747815 C -0.113137 -1.115631 0.430557 O -0.988859 -0.506912 -0.517776 N -2.285264 -0.331707 -0.069264 O -2.573168 -0.801137 0.993655 O -2.961305 0.275033 -0.837781 O 0.093401 1.871280 0.388485 H 1.431180 2.473187 -1.036817 H 0.118755 1.382626 -1.575098 H 2.812972 0.629113 -0.459842 H 2.218922 -1.541848 1.817992 H 3.307047 -1.522385 0.420125 H 2.085920 -2.792000 0.571430 H -0.322681 -2.185173 0.476513 H -0.266099 -0.680341 1.416992 O 0.875137 2.068436 1.406432 Rotational constants (GHz): 1.2739600 0.7516300 0.6194600 Vibrational harmonic frequencies (cm-1): 16.2865 55.2775 65.4390 102.4448 119.8647 162.0518 185.7982 212.8279 254.0380 260.9723 335.7842 355.3207 434.6900 481.1617 505.7210 628.4491 665.3003 732.3756 813.6032 821.3540 826.4074 936.6519 948.7028 956.0103 979.3334 997.4282 1091.4885 1105.0196 1121.0306 1139.4170 1151.3353 1249.0519 1253.9660 1295.4302 1303.1396 1363.3848 1383.3297 1401.2589 1419.5199 1440.1494 1481.1888 1488.6904 1495.9229 1508.7580 1539.1383 1765.4633 3069.5052 3083.6722 3111.7041 3137.1815 3142.9158 3162.3303 3165.8508 3188.5293 Zero-point correction (Hartree): 0.147880 isoprene1NO3-23epoxy-4-OO.pmttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12827510 Electronic state : 2-A Cartesian coordinates (Angs): C -0.912090 1.677673 0.533478 C -1.868987 0.525792 0.390738 C -1.469804 -0.821440 -0.048687 O -1.747345 -0.554824 1.309710 C -2.473671 -1.688551 -0.762296 C -0.049136 -1.198173 -0.402929 O 0.845369 -0.511693 0.470751 N 2.181473 -0.669573 0.147733 O 2.445659 -1.392704 -0.769970 O 2.906116 -0.048426 0.856571 O -0.239048 1.834714 -0.739186 H -1.428023 2.612905 0.738641 H -0.161454 1.482745 1.293765 H -2.897872 0.802103 0.186042 H -2.352641 -1.609360 -1.842699 H -3.483422 -1.384690 -0.497001 H -2.339765 -2.731516 -0.474692 H 0.086853 -2.273781 -0.283459 H 0.156764 -0.926488 -1.437434 O 0.513172 2.890843 -0.750265 Rotational constants (GHz): 1.1213200 0.7899100 0.5578000 Vibrational harmonic frequencies (cm-1): 21.6562 48.0393 56.1494 101.8006 125.6096 133.3351 172.6761 195.2657 256.2668 265.7716 332.6444 365.5350 410.1299 448.7727 526.3920 588.4510 644.5779 730.6051 815.0523 818.8556 839.0728 945.5794 957.9933 975.3916 993.7004 1012.4161 1083.1776 1115.5618 1118.4786 1147.1936 1154.8546 1241.7168 1253.6827 1289.1129 1298.8840 1361.8087 1382.5200 1402.4122 1420.3007 1443.2934 1482.6340 1496.4936 1497.5314 1507.9570 1539.8518 1766.7049 3070.0072 3084.2366 3111.7559 3136.7494 3142.3512 3151.6929 3163.5412 3178.4928 Zero-point correction (Hartree): 0.147682 isoprene1NO3-23epoxy-4-OO.pmtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12985982 Electronic state : 2-A Cartesian coordinates (Angs): C 1.400738 -1.030838 -0.043817 C 1.464866 0.465862 0.101540 C 0.343324 1.413695 0.032007 O 0.910928 1.045557 1.276146 C 0.612338 2.833893 -0.398938 C -1.101198 1.038179 -0.182088 O -1.265427 -0.361037 0.051723 N -2.574607 -0.803596 -0.043918 O -2.686156 -1.969428 0.161514 O -3.411068 0.008443 -0.316093 O 2.700709 -1.589147 0.249563 H 0.728365 -1.479511 0.678643 H 1.140436 -1.334511 -1.056018 H 2.436626 0.864618 -0.177694 H 0.495583 2.942580 -1.476852 H 1.626015 3.113290 -0.122274 H -0.079790 3.517296 0.094781 H -1.724398 1.600821 0.513320 H -1.405366 1.277303 -1.200917 O 3.561558 -1.284569 -0.672577 Rotational constants (GHz): 1.2966200 0.5726700 0.4269400 Vibrational harmonic frequencies (cm-1): 34.4105 50.1896 69.2381 96.0280 113.7862 147.1304 181.9171 191.9369 244.4025 270.9808 287.9618 360.7587 436.3569 479.6142 517.7137 574.1739 644.8112 732.3700 798.4413 819.4269 883.2484 930.8009 954.0222 962.2012 986.9350 1000.6698 1077.2296 1116.2373 1128.2025 1140.0467 1158.1258 1239.7128 1257.4312 1301.3996 1311.0557 1347.1478 1377.8818 1397.5315 1419.9244 1443.9330 1471.8470 1484.9889 1496.7335 1507.8987 1545.3730 1768.6415 3067.5160 3084.7656 3112.8780 3133.8272 3139.3820 3141.2440 3164.1495 3201.7974 Zero-point correction (Hartree): 0.147640 isoprene1NO3-23epoxy-4-OO.ppmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12764482 Electronic state : 2-A Cartesian coordinates (Angs): C 2.730338 0.426031 -0.007474 C 1.498346 1.277048 0.076911 C 0.095558 0.903376 -0.183776 O 0.596953 1.049116 1.138626 C -0.858634 1.984024 -0.622512 C -0.275594 -0.509301 -0.604283 O -1.671277 -0.646081 -0.909813 N -2.504580 -0.638900 0.196781 O -1.991053 -0.516761 1.271225 O -3.655596 -0.751200 -0.085297 O 2.395452 -0.970501 -0.070574 H 3.303983 0.671222 -0.901396 H 3.352505 0.574768 0.875156 H 1.744626 2.325235 -0.081606 H -1.019074 1.945531 -1.699388 H -0.461002 2.959237 -0.351605 H -1.823088 1.864875 -0.130084 H 0.184952 -0.771762 -1.553840 H 0.015910 -1.226234 0.155894 O 3.462166 -1.709277 -0.049642 Rotational constants (GHz): 1.7533700 0.5422200 0.4739800 Vibrational harmonic frequencies (cm-1): 44.5840 50.8934 65.1865 68.9638 101.1062 132.4750 196.3321 222.2290 250.6116 307.6885 348.4713 380.3933 414.5843 470.0821 484.5057 649.4143 701.2699 708.7493 763.1212 817.1803 824.7195 910.6905 932.8059 968.9668 983.0189 998.4267 1066.3885 1089.4325 1127.2803 1142.1627 1159.9339 1271.3976 1284.1849 1292.0325 1329.1868 1346.2175 1387.1365 1408.5652 1416.8998 1428.6305 1474.3797 1476.8821 1486.6718 1502.7815 1538.2697 1764.8018 3076.9306 3083.2284 3118.6031 3125.1195 3137.9239 3147.7449 3163.0215 3193.3988 Zero-point correction (Hartree): 0.147707 isoprene1NO3-23epoxy-4-OO.ppmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13245606 Electronic state : 2-A Cartesian coordinates (Angs): C -1.801511 -0.932802 -0.823738 C -1.340042 0.493251 -0.916669 C -0.319300 1.082977 -0.036871 O -0.008686 0.665626 -1.362989 C -0.289126 2.571721 0.171879 C 0.357328 0.272709 1.046157 O 1.777996 0.325173 0.853489 N 2.294984 -0.679955 0.040046 O 1.591287 -1.611969 -0.223339 O 3.425026 -0.481550 -0.267610 O -2.930894 -1.033300 0.068844 H -2.178931 -1.282997 -1.782377 H -1.010245 -1.594018 -0.477968 H -2.058859 1.178515 -1.357292 H -0.859433 2.841823 1.060496 H -0.710333 3.082866 -0.691070 H 0.740624 2.904446 0.305728 H 0.205333 0.742488 2.015380 H 0.026697 -0.755526 1.103136 O -2.587709 -0.774612 1.293991 Rotational constants (GHz): 1.4789200 0.6421100 0.5610600 Vibrational harmonic frequencies (cm-1): 36.3437 58.9852 82.5629 89.9334 105.3444 150.1420 224.2087 239.9047 265.6471 290.8351 354.7946 433.1656 449.6334 476.5286 512.5556 603.7660 675.4870 683.6420 764.8826 816.2632 857.9188 916.5969 952.5807 965.5304 975.9495 1014.3873 1066.6543 1085.4303 1114.9329 1146.5275 1161.8574 1239.7439 1263.8874 1288.1809 1318.7038 1346.1317 1379.5582 1394.5131 1419.2449 1426.7801 1478.8925 1490.6499 1497.0806 1516.7139 1540.9465 1770.5034 3068.2079 3112.2755 3132.0119 3139.0666 3139.7502 3159.0789 3172.3677 3220.5957 Zero-point correction (Hartree): 0.148281 isoprene1NO3-23epoxy-4-OO.ppmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12989265 Electronic state : 2-A Cartesian coordinates (Angs): C 1.910632 -0.443206 0.760639 C 1.220937 0.889284 0.824175 C 0.094984 1.231963 -0.061509 O -0.114944 0.865109 1.294664 C -0.204905 2.670503 -0.378773 C -0.425548 0.227806 -1.066193 O -1.836455 0.058560 -0.879506 N -2.194120 -0.947188 0.018766 O -1.351253 -1.725133 0.358859 O -3.345088 -0.909139 0.307980 O 2.638956 -0.482322 -0.487918 H 2.629826 -0.578878 1.565321 H 1.187620 -1.257542 0.769230 H 1.813183 1.717196 1.199633 H 0.294193 2.970626 -1.299948 H 0.129419 3.312415 0.433256 H -1.279572 2.802723 -0.507473 H -0.340400 0.625941 -2.075088 H 0.070206 -0.734832 -1.023611 O 3.418503 -1.517754 -0.551919 Rotational constants (GHz): 1.3680800 0.6317800 0.5147800 Vibrational harmonic frequencies (cm-1): 35.4691 39.5898 66.5799 77.1772 97.3107 118.9105 216.8924 236.8030 260.5313 285.5480 361.1802 380.7647 439.8793 510.3178 518.2596 568.5184 675.9324 683.3167 767.3627 814.9220 859.3560 913.9454 955.8800 964.1761 991.1451 1017.3398 1069.9858 1091.4038 1116.0006 1133.6652 1163.4289 1236.5989 1267.3348 1287.1675 1324.8775 1344.1740 1380.9045 1394.9577 1420.7839 1430.5875 1478.9728 1491.9347 1496.9038 1518.0380 1536.3348 1774.1712 3068.3361 3103.8782 3127.6188 3139.1903 3151.3893 3159.5980 3167.8723 3201.0368 Zero-point correction (Hartree): 0.147931 isoprene1NO3-23epoxy-4-OO.ppmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12862068 Electronic state : 2-A Cartesian coordinates (Angs): C -1.949755 -0.136425 0.438372 C -1.202926 0.969695 -0.239306 C 0.187326 1.326716 0.084568 O -0.132547 0.590795 -1.086517 C 0.690026 2.722112 -0.165071 C 0.968037 0.540940 1.116611 O 2.187001 0.070830 0.532493 N 2.100331 -1.185471 -0.074934 O 1.138059 -1.856242 0.157546 O 3.053153 -1.434392 -0.736745 O -3.087911 -0.442144 -0.395695 H -1.345975 -1.038303 0.520725 H -2.334461 0.164063 1.413345 H -1.832982 1.759452 -0.638691 H 0.584982 3.335780 0.729658 H 0.134147 3.181159 -0.979406 H 1.744963 2.687827 -0.438941 H 1.299095 1.196055 1.920134 H 0.420080 -0.293447 1.540087 O -3.848806 -1.332911 0.159741 Rotational constants (GHz): 1.3735100 0.5886600 0.4602900 Vibrational harmonic frequencies (cm-1): 24.7870 61.1758 66.8533 86.9501 94.6955 137.9535 191.9011 231.1046 245.8796 277.6588 323.0510 373.6658 444.4513 491.3254 536.2527 569.5227 679.0814 687.3312 761.4577 813.8418 879.6342 909.6099 931.0817 961.0212 997.7976 1017.5808 1075.0539 1092.0342 1120.4791 1137.1525 1155.0353 1255.1317 1275.5490 1291.2064 1322.3218 1340.3424 1379.1391 1394.3446 1419.4360 1429.4150 1482.3798 1486.8923 1497.2979 1497.6361 1544.6295 1778.4293 3068.4265 3085.6962 3119.7223 3138.4295 3143.9082 3158.0112 3161.4106 3187.3988 Zero-point correction (Hartree): 0.147699 isoprene1NO3-23epoxy-4-OO.ppmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13024210 Electronic state : 2-A Cartesian coordinates (Angs): C 2.373269 -0.083173 0.953204 C 1.529466 0.896412 0.181614 C 0.164674 0.574945 -0.262070 O 0.399478 1.409032 0.862212 C -0.402530 1.264163 -1.472177 C -0.380967 -0.808661 0.037469 O -1.694232 -1.028215 -0.490119 N -2.701394 -0.344976 0.176691 O -2.381284 0.321217 1.118211 O -3.777118 -0.520958 -0.299234 O 2.903099 -1.083554 0.060243 H 3.214341 0.404775 1.442009 H 1.782842 -0.629738 1.683940 H 2.087438 1.622432 -0.400217 H -0.320497 0.626582 -2.351693 H 0.133779 2.193271 -1.649912 H -1.455102 1.501886 -1.319202 H 0.200028 -1.567689 -0.484642 H -0.375472 -1.001488 1.107651 O 3.792422 -0.572186 -0.737940 Rotational constants (GHz): 2.1388000 0.4797000 0.4629400 Vibrational harmonic frequencies (cm-1): 23.1478 42.7574 66.6132 82.9197 109.2288 142.3406 187.8936 218.5713 287.3017 339.7602 349.0088 380.5107 439.9481 475.7312 484.6975 595.5797 666.6391 710.4940 766.0482 822.8516 827.4708 923.7470 961.3756 973.5937 975.9528 984.2558 1071.2484 1103.6157 1133.2828 1146.3398 1155.3194 1234.4757 1287.2983 1304.5325 1322.5354 1334.4717 1378.3959 1387.1690 1415.0562 1425.0946 1475.9709 1479.1990 1498.5090 1500.0793 1534.7849 1768.4435 3074.8099 3102.9876 3110.5459 3144.1991 3156.5225 3162.6640 3164.3307 3179.5141 Zero-point correction (Hartree): 0.147830 isoprene1NO3-23epoxy-4-OO.ppmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12949734 Electronic state : 2-A Cartesian coordinates (Angs): C -2.432850 0.175083 -0.668999 C -1.437381 1.165720 -0.135092 C -0.080421 0.765529 0.273749 O -0.315634 1.422394 -0.959795 C 0.652212 1.573617 1.308722 C 0.286832 -0.703702 0.191719 O 1.621376 -0.980279 0.632556 N 2.614607 -0.548521 -0.235156 O 2.263844 -0.025666 -1.253014 O 3.712106 -0.763056 0.170218 O -2.867062 -0.633786 0.447843 H -3.314416 0.654123 -1.090015 H -1.983692 -0.480424 -1.412837 H -1.859139 2.043419 0.343755 H 0.573171 1.105133 2.289114 H 0.236973 2.577695 1.353646 H 1.708692 1.652631 1.052888 H -0.307076 -1.281245 0.898177 H 0.142139 -1.082740 -0.817283 O -3.843287 -1.420412 0.113200 Rotational constants (GHz): 1.8795700 0.4935600 0.4545900 Vibrational harmonic frequencies (cm-1): 26.7640 45.2151 66.0586 70.3436 101.8321 119.7444 194.7674 214.1305 285.1227 334.6303 345.2368 374.3850 387.5325 472.6512 516.1508 563.7834 664.4084 708.9351 767.4704 822.7609 835.0005 923.9123 958.9030 971.8364 987.1496 1019.6850 1069.8153 1101.9147 1122.2961 1141.7555 1157.8460 1230.1039 1285.8623 1289.7862 1320.9461 1337.8081 1380.2804 1391.5004 1416.8724 1425.7379 1475.9565 1478.7444 1499.3829 1508.2119 1535.4587 1768.6982 3074.1885 3100.4977 3109.1408 3143.7927 3147.3338 3162.0988 3163.9551 3169.4687 Zero-point correction (Hartree): 0.147598 isoprene1NO3-23epoxy-4-OO.ppmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12773985 Electronic state : 2-A Cartesian coordinates (Angs): C 2.812035 0.302765 -0.297498 C 1.655680 1.166670 0.130103 C 0.217859 0.917628 -0.075611 O 0.840205 0.719868 1.187817 C -0.708632 2.103727 -0.149777 C -0.262943 -0.341601 -0.780834 O -1.679560 -0.338692 -1.011503 N -2.445701 -0.553878 0.122736 O -1.864677 -0.710973 1.157249 O -3.615858 -0.544422 -0.096418 O 2.428029 -1.049166 -0.573375 H 3.235841 0.683462 -1.226396 H 3.573088 0.278103 0.481344 H 1.956668 2.210779 0.203132 H -0.960876 2.334305 -1.184234 H -0.234524 2.969346 0.306937 H -1.633198 1.902602 0.390143 H 0.125153 -0.400537 -1.795149 H 0.023731 -1.228701 -0.224759 O 2.485617 -1.797534 0.490172 Rotational constants (GHz): 1.7501300 0.5949600 0.5224400 Vibrational harmonic frequencies (cm-1): 44.0996 58.4341 68.5131 77.1247 104.4524 167.4530 197.4976 246.9128 252.2562 309.4350 350.5747 388.4142 454.6151 468.3247 510.5329 640.4234 697.4737 710.2291 760.2697 809.1673 823.9612 909.6487 930.4012 965.8746 981.0331 1014.1080 1038.5627 1077.4867 1132.0725 1137.6525 1167.2868 1247.7337 1279.0466 1327.6532 1333.7723 1340.8330 1382.7014 1396.1911 1415.7341 1428.4259 1469.7074 1474.6938 1477.9001 1502.2723 1535.7177 1764.5410 3075.9668 3089.3747 3111.0594 3121.5649 3147.1152 3149.9874 3161.2104 3186.7703 Zero-point correction (Hartree): 0.147886 isoprene1NO3-23epoxy-4-OO.ppmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13088784 Electronic state : 2-A Cartesian coordinates (Angs): C 1.711926 -1.024796 0.653412 C 1.306833 0.410140 0.864108 C 0.280800 1.065382 0.036938 O -0.010256 0.602917 1.349583 C 0.278790 2.560852 -0.116942 C -0.427426 0.304229 -1.062893 O -1.843394 0.365683 -0.848402 N -2.362502 -0.658776 -0.058906 O -1.670013 -1.611302 0.156224 O -3.481974 -0.451681 0.277608 O 2.438290 -1.163126 -0.584522 H 2.354094 -1.383439 1.455356 H 0.837162 -1.663293 0.556469 H 2.054957 1.051956 1.315641 H 0.833423 2.853690 -1.008192 H 0.732288 3.028865 0.753900 H -0.746440 2.920105 -0.211879 H -0.286945 0.806312 -2.017730 H -0.113060 -0.728478 -1.158669 O 3.563158 -0.513634 -0.540526 Rotational constants (GHz): 1.5941400 0.6069300 0.5226700 Vibrational harmonic frequencies (cm-1): 31.3039 44.1677 59.5617 91.0714 103.1721 141.6497 209.8315 236.2209 252.9734 287.7252 356.1785 438.7140 460.6436 473.9663 515.6533 611.9289 678.3012 685.8623 767.4200 815.4649 847.6788 915.7677 958.7853 964.9861 969.5581 992.0762 1071.8428 1090.6653 1118.9628 1146.2680 1154.4642 1241.7245 1266.3291 1302.1054 1323.7905 1343.3040 1381.6497 1391.3815 1420.7991 1430.0745 1478.5340 1489.0123 1496.5813 1511.9771 1533.4519 1773.2437 3068.2954 3109.7973 3127.1822 3139.2055 3159.6549 3163.9337 3179.4336 3197.1115 Zero-point correction (Hartree): 0.148130 isoprene1NO3-23epoxy-4-OO.ppmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12782319 Electronic state : 2-A Cartesian coordinates (Angs): C -1.879825 -0.354498 0.807097 C -1.354349 0.741799 -0.077555 C 0.006495 1.287925 0.048101 O -0.339527 0.393279 -0.998018 C 0.313398 2.692046 -0.394232 C 0.971368 0.706098 1.058976 O 2.172145 0.301313 0.393323 N 2.172357 -1.018431 -0.066804 O 1.325665 -1.756813 0.343454 O 3.075043 -1.240269 -0.804235 O -3.197403 -0.759689 0.387316 H -1.225557 -1.224807 0.771016 H -2.023178 -0.018511 1.833662 H -2.120708 1.399817 -0.477470 H 0.230841 3.387522 0.441112 H -0.374686 2.995930 -1.179808 H 1.330594 2.739740 -0.784494 H 1.303735 1.474153 1.754827 H 0.565943 -0.130485 1.618167 O -3.190424 -1.179642 -0.842303 Rotational constants (GHz): 1.4121700 0.6163800 0.4962800 Vibrational harmonic frequencies (cm-1): 24.1844 51.5771 64.7682 84.5135 94.5454 162.4225 196.4524 235.1130 246.6933 280.2757 308.2060 426.9692 453.7784 485.8744 514.2844 586.0746 679.0699 689.8950 762.5665 813.4103 891.1724 908.9082 930.1836 961.6662 973.4151 1020.8968 1073.2982 1099.2153 1111.4674 1133.0195 1146.1069 1245.7661 1266.6508 1295.6088 1324.9613 1343.1362 1380.0438 1395.1699 1419.5701 1430.3341 1480.8018 1483.7739 1495.5718 1497.1544 1537.7412 1778.1840 3067.5288 3092.3221 3118.4287 3136.9196 3144.8436 3156.7100 3161.0461 3183.3927 Zero-point correction (Hartree): 0.147729 isoprene1NO3-23epoxy-4-OO.ppmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13002461 Electronic state : 2-A Cartesian coordinates (Angs): C -1.808448 -0.622504 0.570193 C -1.319997 0.587742 -0.169793 C -0.016108 1.220790 0.081365 O -0.228594 0.391545 -1.051864 C 0.195830 2.676046 -0.233039 C 0.942871 0.639091 1.099078 O 2.194702 0.355572 0.465356 N 2.295477 -0.923369 -0.086764 O 1.480866 -1.739398 0.233210 O 3.237935 -1.037440 -0.798238 O -2.883952 -1.243833 -0.164666 H -1.035216 -1.384570 0.633813 H -2.197758 -0.364559 1.554748 H -2.114229 1.217781 -0.559108 H 0.010636 3.291708 0.647197 H -0.472369 2.988039 -1.032379 H 1.225101 2.835175 -0.556507 H 1.194672 1.383915 1.851457 H 0.573313 -0.253238 1.592302 O -3.953129 -0.508654 -0.135173 Rotational constants (GHz): 1.5556500 0.5703900 0.4661600 Vibrational harmonic frequencies (cm-1): 31.3826 58.9435 67.9675 92.1519 108.5739 165.9249 191.7705 232.0157 248.5497 275.8138 325.8945 428.1128 451.3781 501.3705 512.2064 595.7875 680.0951 693.5770 761.5757 814.2121 870.8125 911.5827 935.2532 961.3522 972.4943 1000.1142 1075.5521 1103.7917 1124.5636 1131.9438 1151.9304 1246.7512 1271.7336 1311.6878 1319.5147 1335.1218 1378.3751 1391.5960 1419.6073 1428.0043 1478.9204 1482.7261 1495.6599 1496.7350 1538.5082 1777.1541 3067.8466 3094.0697 3120.5560 3137.5181 3152.9470 3161.8920 3172.1885 3185.8350 Zero-point correction (Hartree): 0.147948 isoprene1NO3-23epoxy-4-OO.pppmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13228157 Electronic state : 2-A Cartesian coordinates (Angs): C -1.472471 -0.816727 0.277868 C -1.124084 0.524764 -0.319417 C 0.048512 1.332835 0.038852 O 0.013503 0.593731 -1.170431 C 0.016371 2.829090 -0.101854 C 1.052214 0.847933 1.065012 O 1.242604 -0.559798 0.997216 N 2.058270 -0.974813 -0.064795 O 2.779536 -0.164313 -0.557563 O 1.930568 -2.131877 -0.304626 O -2.747262 -1.257126 -0.234629 H -0.763511 -1.584787 -0.017587 H -1.559954 -0.778566 1.362782 H -1.992836 1.063252 -0.686028 H -0.204394 3.302297 0.855578 H -0.743309 3.123614 -0.821884 H 0.985039 3.188667 -0.450139 H 2.003292 1.363506 0.947113 H 0.679968 1.016232 2.074851 O -3.710879 -0.502855 0.198297 Rotational constants (GHz): 1.3578300 0.6767800 0.5171900 Vibrational harmonic frequencies (cm-1): 33.3956 45.7974 70.8947 105.9321 116.4560 165.4144 180.8974 245.6347 259.5367 300.4189 341.3203 375.3643 451.5988 484.1838 525.5434 572.2670 666.3061 689.2906 752.3135 816.1804 882.2295 908.6177 927.1724 966.0799 982.4300 1007.6886 1074.6322 1100.9148 1127.2288 1133.6538 1159.4611 1244.3001 1261.8335 1308.5675 1314.2662 1343.0180 1385.1142 1397.6452 1419.4907 1432.3706 1476.0182 1481.2917 1487.5529 1496.9965 1542.6838 1784.2737 3066.6208 3102.7021 3103.4784 3134.4985 3151.9781 3153.7793 3161.9461 3181.2380 Zero-point correction (Hartree): 0.147854 isoprene1NO3-23epoxy-4-OO.ppppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12782072 Electronic state : 2-A Cartesian coordinates (Angs): C -2.750420 0.313212 0.404662 C -1.575685 1.229965 0.234818 C -0.162942 0.906025 -0.029839 O -1.025606 1.401648 -1.054404 C 0.882770 1.887276 0.433000 C 0.294499 -0.526166 -0.224016 O 1.604204 -0.571698 -0.812916 N 2.666546 -0.616512 0.075096 O 2.423260 -0.699073 1.246344 O 3.723118 -0.571699 -0.468713 O -2.448970 -1.022244 -0.033275 H -3.039106 0.260012 1.454391 H -3.594109 0.669949 -0.186200 H -1.744169 2.163160 0.768996 H 1.262372 1.612554 1.415888 H 0.450088 2.883921 0.480214 H 1.715848 1.913243 -0.269255 H 0.290949 -1.087635 0.705359 H -0.329405 -1.022608 -0.957997 O -3.501958 -1.779296 0.016861 Rotational constants (GHz): 1.7533700 0.5077400 0.4408100 Vibrational harmonic frequencies (cm-1): 34.9555 48.7608 63.1706 84.2539 105.6747 138.9622 208.3919 218.1193 261.7847 292.7915 319.0319 399.5410 425.6141 475.4250 490.2672 652.4166 690.3773 712.6854 754.9104 812.5729 818.5514 917.9530 924.2570 968.4326 978.2995 996.5115 1073.9450 1079.8399 1126.6499 1141.6496 1159.7196 1272.5159 1284.7523 1291.7337 1333.7924 1347.7689 1384.8167 1409.6042 1414.7991 1428.7263 1469.9291 1483.4467 1487.5129 1506.8761 1540.3028 1761.9779 3077.0047 3084.6858 3117.6968 3139.3780 3140.0222 3149.3433 3164.6398 3206.4657 Zero-point correction (Hartree): 0.147792 isoprene1NO3-23epoxy-4-OO.pppppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.16745563 E(CCSD/Aug-CC-pVTZ) (Hartree): -700.04765911 T1 diagnostic: 0.023761 E(MP2/Aug-CC-pVTZ) (Hartree): -700.01717952 E(MP3/Aug-CC-pVTZ) (Hartree): -700.02150042 E(PMP2/Aug-CC-pVTZ) (Hartree): -700.02475821 E(PMP3/Aug-CC-pVTZ) (Hartree): -700.02693472 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.55598901 E(UHF/Aug-CC-pVTZ) (Hartree): -697.54706750 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13420944 Electronic state : 2-A Cartesian coordinates (Angs): C -1.667783 -0.976451 -0.773075 C -1.191559 0.441242 -0.925272 C -0.216668 1.067886 -0.022752 O 0.163264 0.600177 -1.308144 C -0.204411 2.557682 0.159811 C 0.363309 0.292379 1.155570 O 1.056874 -0.883875 0.749251 N 2.251435 -0.624451 0.080842 O 2.658217 0.500280 0.097203 O 2.727763 -1.597199 -0.406736 O -2.951107 -0.982347 -0.113410 H -1.855230 -1.431740 -1.743742 H -0.976661 -1.590061 -0.200856 H -1.887670 1.093963 -1.444903 H -0.742046 2.832594 1.068022 H -0.672954 3.050660 -0.689014 H 0.825838 2.903882 0.246314 H 1.025835 0.930060 1.736618 H -0.432826 -0.089573 1.791947 O -2.847718 -0.590170 1.119838 Rotational constants (GHz): 1.5075900 0.6645000 0.5721300 Vibrational harmonic frequencies (cm-1): 40.4203 65.9971 85.0170 92.4206 119.3304 154.5508 213.1212 224.2339 296.2929 338.6179 350.5329 367.4157 456.5165 476.7649 506.5805 596.8698 662.4771 708.2981 762.0040 819.5679 850.7363 920.0045 950.5163 967.7513 993.6894 1005.0148 1074.3191 1098.7608 1130.0192 1153.5361 1158.5867 1243.4833 1261.1946 1291.0817 1310.7092 1348.8414 1384.9767 1394.4639 1416.4808 1430.9458 1482.7082 1492.0081 1498.7348 1502.5717 1543.3823 1776.4073 3065.6353 3108.6421 3113.4509 3136.0923 3138.3457 3159.1314 3162.0265 3177.5678 Zero-point correction (Hartree): 0.148261 isoprene1NO3-23epoxy-4-OO.pppppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12987548 Electronic state : 2-A Cartesian coordinates (Angs): C -2.643420 0.211052 -0.412827 C -1.626953 1.205418 0.076602 C -0.185045 0.906274 0.124753 O -0.737469 1.726304 -0.895896 C 0.685523 1.626783 1.116818 C 0.291613 -0.448344 -0.337663 O 1.607475 -0.357757 -0.907103 N 2.662135 -0.616571 -0.043382 O 2.406303 -0.943559 1.080755 O 3.722720 -0.476009 -0.561296 O -2.557913 -0.955210 0.439026 H -3.661467 0.588159 -0.346967 H -2.433051 -0.097444 -1.435307 H -1.989326 1.940011 0.787422 H 0.812846 1.033036 2.020345 H 0.237213 2.584966 1.369855 H 1.669470 1.817075 0.687006 H 0.283255 -1.169648 0.474331 H -0.313972 -0.814378 -1.161903 O -3.487393 -1.815380 0.157362 Rotational constants (GHz): 1.6733500 0.5081200 0.4462900 Vibrational harmonic frequencies (cm-1): 39.4536 45.8260 68.7882 95.1683 101.7383 118.8750 196.4797 238.2677 265.3619 286.6845 354.2995 380.8292 436.9961 493.3259 519.7999 577.3624 684.1620 689.7857 763.4421 815.8588 842.8538 919.6364 955.5315 967.0750 984.9395 1014.6764 1072.6214 1090.0078 1116.8729 1132.7139 1155.7678 1233.3459 1281.7179 1285.8339 1337.6311 1345.0612 1380.8609 1392.6172 1422.1349 1431.0295 1472.1211 1481.1479 1500.1071 1509.0209 1532.8149 1765.0009 3073.4025 3103.2167 3131.0950 3144.4567 3152.5303 3165.1107 3167.9307 3189.2168 Zero-point correction (Hartree): 0.147905 isoprene1NO3-23epoxy-4-OO.pppptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12915428 Electronic state : 2-A Cartesian coordinates (Angs): C -2.390444 -0.442691 0.310931 C -1.491373 0.741244 0.139877 C -0.030956 0.650326 -0.012143 O -0.875502 0.922026 -1.122639 C 0.829069 1.801791 0.433227 C 0.618110 -0.713520 -0.030228 O 1.871122 -0.683139 -0.728624 N 2.997188 -0.472233 0.056856 O 2.854178 -0.414302 1.245470 O 3.992181 -0.381148 -0.585422 O -3.720614 -0.012480 -0.050197 H -2.125623 -1.269177 -0.344310 H -2.427914 -0.777043 1.347970 H -1.878750 1.654056 0.583908 H 1.184071 1.650559 1.451350 H 0.255630 2.724379 0.381891 H 1.693002 1.904011 -0.224244 H 0.768428 -1.099664 0.974827 H 0.025148 -1.410053 -0.615903 O -4.581458 -0.967751 0.115978 Rotational constants (GHz): 2.6036600 0.3793700 0.3638300 Vibrational harmonic frequencies (cm-1): 31.2664 54.9197 60.6915 94.0062 99.5956 118.3142 203.0309 238.2766 271.7584 297.9233 322.8984 370.7375 427.4029 493.6697 521.6393 566.9102 684.9052 691.9599 757.5509 815.8802 861.5142 920.0705 927.3831 965.2129 995.9059 1018.4910 1075.7267 1085.0372 1123.9260 1141.7234 1152.2021 1252.7584 1288.6645 1291.9894 1336.0837 1342.5376 1380.6713 1389.1872 1419.5948 1428.3804 1472.2014 1483.3979 1486.0291 1510.9916 1545.0608 1768.3252 3074.6032 3090.3629 3123.2449 3141.6622 3146.0543 3159.9362 3166.2205 3183.7150 Zero-point correction (Hartree): 0.147790 isoprene1NO3-23epoxy-4-OO.ppptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12524815 Electronic state : 2-A Cartesian coordinates (Angs): C -2.499101 -0.133395 -0.086867 C -1.558998 0.976901 -0.470481 C -0.248872 1.299231 0.118010 O -0.360588 0.651634 -1.141097 C 0.236283 2.722759 0.070431 C 0.389885 0.464466 1.232359 O 0.882010 -0.793200 0.784946 N 1.947568 -0.697283 -0.094041 O 2.278946 -1.744475 -0.543315 O 2.414167 0.393228 -0.279973 O -1.849574 -1.229287 0.565538 H -3.238246 0.242023 0.621476 H -2.998195 -0.526501 -0.971488 H -2.102155 1.810298 -0.913491 H 0.017385 3.230795 1.010790 H -0.246852 3.263280 -0.740653 H 1.313895 2.733269 -0.087739 H 1.199684 1.032954 1.686318 H -0.326826 0.183274 1.999006 O -1.510819 -2.161422 -0.276931 Rotational constants (GHz): 1.2483900 0.9278800 0.6319600 Vibrational harmonic frequencies (cm-1): 44.8593 54.2854 86.2613 102.9056 127.5804 176.0315 199.9668 231.5947 243.2902 305.8632 335.6486 386.6486 472.0897 502.1072 521.5078 650.3833 688.5335 712.8329 763.5893 818.9993 823.5905 913.7650 930.3525 958.4131 996.0092 1010.4580 1042.7688 1106.5533 1115.4859 1157.4271 1161.2699 1242.0741 1261.1817 1311.0671 1330.1210 1356.7623 1382.7706 1397.2510 1417.0904 1432.7259 1470.2095 1481.0862 1490.8480 1502.5471 1541.2795 1768.3305 3067.9432 3084.4716 3106.4385 3112.2178 3140.4760 3144.0588 3161.3780 3165.0222 Zero-point correction (Hartree): 0.148100 isoprene1NO3-23epoxy-4-OO.ppptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12802172 Electronic state : 2-A Cartesian coordinates (Angs): C -2.703769 0.201175 0.787791 C -1.652535 1.145569 0.269197 C -0.265609 0.840581 -0.117622 O -1.286588 1.072583 -1.089701 C 0.755978 1.943468 -0.012758 C 0.262787 -0.583816 -0.081683 O 1.552034 -0.676612 -0.707928 N 2.641755 -0.488753 0.125464 O 2.439944 -0.352560 1.299915 O 3.676664 -0.494690 -0.460227 O -2.424066 -1.171314 0.490033 H -2.749448 0.262320 1.874642 H -3.673882 0.442454 0.355361 H -1.832224 2.157379 0.629899 H 1.270818 1.904421 0.946054 H 0.259324 2.905840 -0.112411 H 1.493030 1.856795 -0.810642 H 0.319920 -0.978090 0.928224 H -0.357775 -1.228130 -0.695339 O -2.908383 -1.525355 -0.665039 Rotational constants (GHz): 1.8373900 0.5347100 0.4802800 Vibrational harmonic frequencies (cm-1): 30.1162 47.8659 65.6466 78.2876 105.9142 178.4321 199.2623 247.6413 264.8167 300.5105 321.7962 433.4955 455.4567 473.9824 510.7646 641.7920 689.9518 717.5560 750.8735 802.8046 819.4943 914.7924 926.5555 963.4430 976.8331 1013.7274 1040.5525 1077.0501 1128.7898 1139.6820 1165.2424 1248.0211 1279.3421 1330.7036 1340.6319 1342.9025 1382.1793 1395.6894 1414.1963 1430.1701 1469.5995 1475.7708 1487.8768 1505.0438 1538.6070 1761.0200 3077.8190 3091.1663 3112.8189 3137.7377 3150.8290 3151.9550 3164.3328 3199.1843 Zero-point correction (Hartree): 0.148014 isoprene1NO3-23epoxy-4-OO.ppptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13047965 Electronic state : 2-A Cartesian coordinates (Angs): C -2.661353 0.107784 -0.725798 C -1.774001 0.979607 0.128149 C -0.320178 0.774402 0.224545 O -0.868881 1.822178 -0.565655 C 0.408913 1.223173 1.460551 C 0.308470 -0.349392 -0.561417 O 1.651673 -0.012972 -0.944918 N 2.655226 -0.453980 -0.094169 O 2.344050 -1.122246 0.850335 O 3.735728 -0.096350 -0.437486 O -2.517169 -1.285542 -0.378312 H -3.712093 0.364425 -0.607248 H -2.377978 0.171362 -1.773578 H -2.253706 1.444206 0.981529 H 0.518209 0.398499 2.162717 H -0.139142 2.034210 1.934609 H 1.401765 1.591825 1.200923 H 0.301232 -1.279110 0.000511 H -0.196651 -0.490132 -1.512831 O -2.832815 -1.488926 0.865583 Rotational constants (GHz): 1.7489100 0.5319000 0.4871100 Vibrational harmonic frequencies (cm-1): 31.5164 50.7241 65.2401 90.9968 109.9169 146.5536 195.3191 253.0140 267.5878 287.3378 342.1490 430.5174 444.6581 474.4345 508.2769 627.5590 689.6184 698.4305 763.5509 815.7006 827.9952 919.2389 953.7075 959.5555 968.2331 984.5008 1071.7263 1092.9814 1123.5475 1133.1416 1145.9454 1241.9052 1281.3414 1298.2848 1337.6096 1344.3313 1381.4112 1391.9082 1420.8138 1428.2515 1466.9409 1480.1468 1498.1231 1501.6306 1531.2046 1765.4139 3074.2979 3108.2615 3129.0459 3145.6460 3163.2144 3165.7024 3176.7598 3187.1381 Zero-point correction (Hartree): 0.148065 isoprene1NO3-23epoxy-4-OO.ppptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13201353 Electronic state : 2-A Cartesian coordinates (Angs): C -2.724093 0.128105 -0.653175 C -1.764655 0.978587 0.131879 C -0.313164 0.753000 0.214564 O -0.866779 1.758022 -0.633279 C 0.433240 1.283385 1.408269 C 0.319010 -0.410675 -0.504043 O 1.643320 -0.065460 -0.947890 N 2.682154 -0.429138 -0.104989 O 2.417765 -1.041473 0.890589 O 3.743263 -0.070976 -0.505053 O -3.211090 -0.956814 0.161985 H -3.615153 0.694054 -0.918337 H -2.273709 -0.287252 -1.550537 H -2.217797 1.500164 0.970460 H 0.563389 0.503403 2.156606 H -0.112788 2.117767 1.842912 H 1.417882 1.643779 1.109237 H 0.350571 -1.294025 0.125514 H -0.202447 -0.638214 -1.427838 O -2.274861 -1.827064 0.388890 Rotational constants (GHz): 1.8116200 0.5230900 0.4727700 Vibrational harmonic frequencies (cm-1): 43.0863 55.7390 72.0734 91.9918 107.9393 150.2043 199.7306 255.1473 268.5005 306.2875 356.2737 427.0130 439.1335 472.5974 493.9838 598.9756 676.1257 689.0478 760.8252 816.1876 842.2325 918.5498 954.4673 965.2935 978.4990 1013.6760 1067.8816 1084.6467 1122.9097 1144.0175 1158.8256 1240.3020 1276.5269 1287.7067 1334.6529 1342.2631 1379.4413 1391.1994 1421.8719 1428.4140 1465.3118 1481.0622 1502.4013 1506.0401 1539.6264 1763.1388 3074.0092 3112.8935 3137.1915 3143.2731 3145.3828 3163.3999 3174.9538 3202.8987 Zero-point correction (Hartree): 0.148185 isoprene1NO3-23epoxy-4-OO.pppttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12836050 Electronic state : 2-A Cartesian coordinates (Angs): C -2.340580 -0.773401 0.482664 C -1.572975 0.495173 0.231812 C -0.115090 0.537077 0.039114 O -1.013675 0.688367 -1.051525 C 0.652445 1.775296 0.414069 C 0.647175 -0.765854 0.050662 O 1.857158 -0.670106 -0.715213 N 2.998674 -0.327184 -0.003228 O 2.910355 -0.215662 1.187039 O 3.950156 -0.191902 -0.701460 O -3.757041 -0.511166 0.511565 H -2.153583 -1.511260 -0.295477 H -2.128839 -1.188754 1.467388 H -2.038729 1.378245 0.660834 H 1.052343 1.694859 1.423621 H -0.002612 2.641138 0.350994 H 1.482717 1.928690 -0.276233 H 0.880193 -1.085217 1.063509 H 0.086037 -1.539294 -0.467110 O -4.171216 -0.054264 -0.632261 Rotational constants (GHz): 2.7814200 0.3922600 0.3848600 Vibrational harmonic frequencies (cm-1): 16.8589 34.2283 60.2673 83.0236 99.6318 130.8365 200.0796 248.7104 254.2864 276.2297 315.1417 420.4780 433.4072 479.5477 506.7552 580.1524 684.9110 692.2834 758.6595 815.7241 875.7112 920.1582 924.4141 964.8001 974.5115 1016.5021 1074.6873 1090.7924 1118.4119 1137.1456 1143.7117 1243.2661 1276.1807 1303.7766 1336.3212 1340.2320 1377.5126 1389.5481 1417.7183 1426.6355 1468.0641 1477.7412 1482.6952 1500.5623 1537.9616 1766.4428 3072.1007 3093.4277 3118.6979 3140.7756 3143.1341 3156.3145 3164.3007 3176.8391 Zero-point correction (Hartree): 0.147494 isoprene1NO3-23epoxy-4-OO.pppttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13012437 Electronic state : 2-A Cartesian coordinates (Angs): C -2.358671 -0.804529 0.252247 C -1.574151 0.438724 -0.046460 C -0.106779 0.490384 -0.129850 O -0.916777 0.510844 -1.298731 C 0.605205 1.779888 0.176267 C 0.681811 -0.781467 0.069148 O 1.945116 -0.720831 -0.609272 N 3.021046 -0.281125 0.151035 O 2.839501 -0.065445 1.315965 O 4.019574 -0.181666 -0.484645 O -3.722523 -0.642395 -0.192687 H -1.991370 -1.663984 -0.301890 H -2.390053 -1.011188 1.321506 H -2.083661 1.349563 0.254565 H 0.930381 1.806755 1.215033 H -0.060997 2.617355 -0.017033 H 1.480723 1.889312 -0.464640 H 0.842196 -0.992413 1.123452 H 0.184229 -1.619711 -0.410198 O -4.357796 0.206266 0.556101 Rotational constants (GHz): 2.8159100 0.3840900 0.3766100 Vibrational harmonic frequencies (cm-1): 29.8087 51.2134 63.4957 96.1158 110.9254 137.6991 195.0726 246.8476 266.2738 285.5471 321.2815 419.1676 435.4078 488.5053 505.1782 594.5491 687.1288 694.5614 758.4302 816.0083 853.7702 919.5037 932.7702 956.8829 977.6851 994.1796 1075.1056 1102.3932 1121.8862 1140.6888 1147.3515 1242.7899 1285.7387 1312.4934 1332.5572 1339.5092 1379.4815 1387.2832 1418.7412 1425.8835 1467.2346 1475.6531 1484.1891 1504.4912 1539.6757 1768.0062 3073.8247 3098.5931 3122.2170 3144.6860 3149.5754 3165.7180 3172.7159 3184.7108 Zero-point correction (Hartree): 0.147856 isoprene1NO3-23epoxy-4-OO.pptmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13113338 Electronic state : 2-A Cartesian coordinates (Angs): C -2.363117 -0.535625 -0.945965 C -1.891613 0.792828 -0.409381 C -0.529647 0.999242 0.106618 O -0.912008 1.470997 -1.177868 C -0.279708 2.061906 1.141171 C 0.429943 -0.160824 0.103583 O 1.734368 0.425884 -0.036746 N 2.766549 -0.492637 -0.040965 O 2.473441 -1.650745 0.058615 O 3.840021 0.008638 -0.146931 O -2.209133 -1.576916 0.041306 H -3.414097 -0.506147 -1.226466 H -1.759398 -0.852142 -1.792798 H -2.662793 1.434836 -0.000362 H -0.289723 1.625904 2.140073 H -1.050578 2.826652 1.080377 H 0.690399 2.526843 0.975463 H 0.374827 -0.713270 1.041165 H 0.249652 -0.838763 -0.726237 O -2.889099 -1.302935 1.114046 Rotational constants (GHz): 1.5259100 0.5390900 0.4587400 Vibrational harmonic frequencies (cm-1): 30.7159 51.5138 60.7411 80.2623 131.6144 148.1899 166.5948 188.6809 242.2805 268.3304 341.1327 379.7156 447.4093 474.2853 504.7131 619.0340 666.3937 734.9818 808.5737 822.0403 837.3256 952.9557 958.6987 960.4901 971.0668 994.0972 1081.6213 1095.1478 1130.6316 1132.8305 1148.5148 1240.6320 1266.3565 1297.2214 1318.4361 1340.1419 1383.4915 1392.4967 1423.3113 1438.4436 1480.4029 1493.5205 1498.6623 1502.5535 1535.7619 1762.7172 3075.6720 3102.0156 3109.2923 3149.9200 3163.3419 3164.4882 3169.3732 3178.9892 Zero-point correction (Hartree): 0.147894 isoprene1NO3-23epoxy-4-OO.pptptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13075741 Electronic state : 2-A Cartesian coordinates (Angs): C 2.164167 -0.926995 -0.139782 C 1.665246 0.481974 -0.006142 C 0.253411 0.877972 -0.119373 O 0.899555 0.796652 1.142698 C -0.098056 2.266816 -0.579786 C -0.782477 -0.183245 -0.378193 O -1.998075 0.308153 0.207104 N -3.081622 -0.534489 0.040327 O -2.894439 -1.559966 -0.552949 O -4.082424 -0.112811 0.523164 O 3.487162 -1.032789 0.427795 H 1.563342 -1.627929 0.433067 H 2.235100 -1.231605 -1.183445 H 2.406438 1.227398 -0.279386 H -0.326366 2.269705 -1.645777 H 0.735435 2.939928 -0.393582 H -0.970521 2.630184 -0.039906 H -0.931591 -0.328854 -1.448333 H -0.520576 -1.129221 0.087671 O 4.359014 -0.412654 -0.306928 Rotational constants (GHz): 2.1516200 0.3978200 0.3585600 Vibrational harmonic frequencies (cm-1): 37.0000 53.1896 56.7218 90.4351 122.6439 146.1443 178.8440 185.0310 230.6404 269.2577 292.5622 381.1556 448.4808 485.3601 505.8072 595.6089 649.9865 735.7184 797.7256 821.4866 874.6601 935.2091 954.1433 961.7977 977.8697 1000.8725 1083.6130 1106.0995 1129.5917 1138.4732 1147.9423 1241.9441 1272.6666 1310.3769 1320.1285 1331.8572 1379.9176 1389.7112 1421.7543 1436.2206 1473.2265 1481.1746 1495.2379 1504.4688 1542.6990 1764.4531 3075.0881 3092.9896 3099.6669 3148.3752 3150.5151 3163.1134 3165.4626 3180.6651 Zero-point correction (Hartree): 0.147707 isoprene1NO3-23epoxy-4-OO.ppttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12723573 Electronic state : 2-A Cartesian coordinates (Angs): C 2.779375 -0.303845 -0.528297 C 1.995318 0.925159 -0.150553 C 0.537486 1.120226 -0.073962 O 1.339029 0.965886 1.095104 C -0.009932 2.508142 -0.289364 C -0.419395 -0.010322 -0.363179 O -1.677271 0.397935 0.206648 N -2.704548 -0.500200 -0.001189 O -3.732870 -0.157736 0.490666 O -2.456562 -1.486716 -0.634954 O 2.046109 -1.523980 -0.385782 H 3.059260 -0.250093 -1.580009 H 3.670525 -0.379804 0.093519 H 2.569546 1.822003 -0.379599 H -0.404400 2.609344 -1.300754 H 0.774958 3.245595 -0.137867 H -0.817835 2.705455 0.411661 H -0.543906 -0.153157 -1.436608 H -0.103611 -0.938721 0.097548 O 2.160337 -2.019811 0.812389 Rotational constants (GHz): 1.4613100 0.5808200 0.4576700 Vibrational harmonic frequencies (cm-1): 29.6288 41.4841 65.9091 74.9867 107.7893 148.9590 182.9199 209.5879 231.3227 272.7317 301.8679 371.5889 457.0887 477.0177 511.9729 628.0249 688.8536 734.7619 796.6536 814.8951 822.7607 919.0897 956.9069 975.0714 978.4678 1016.6096 1042.2217 1082.5445 1126.3646 1147.3589 1166.2159 1248.0821 1274.0782 1314.4862 1333.3032 1342.9821 1383.4788 1401.2744 1421.0577 1439.9099 1470.6942 1480.1179 1494.4695 1504.1032 1543.4796 1760.4445 3076.4873 3090.1034 3099.7738 3109.3285 3150.4670 3150.6311 3166.5874 3201.3988 Zero-point correction (Hartree): 0.147713 isoprene1NO3-23epoxy-4-OO.ppttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12715464 Electronic state : 2-A Cartesian coordinates (Angs): C 2.783022 -0.059214 -0.129558 C 1.861514 1.121178 -0.039202 C 0.390822 1.193981 -0.109390 O 1.088817 1.304242 1.128351 C -0.236445 2.473369 -0.601161 C -0.450257 -0.047740 -0.269696 O -1.773323 0.332836 0.152613 N -2.708357 -0.676815 0.044116 O -3.792887 -0.352242 0.411708 O -2.337837 -1.728114 -0.395938 O 2.082531 -1.307087 -0.001983 H 3.291575 -0.063747 -1.093633 H 3.523293 -0.014779 0.669454 H 2.377564 2.021802 -0.366660 H -0.537794 2.372924 -1.644114 H 0.471431 3.294193 -0.512423 H -1.120790 2.706557 -0.012426 H -0.484699 -0.368224 -1.310798 H -0.092146 -0.858874 0.352572 O 2.912466 -2.304835 0.018156 Rotational constants (GHz): 1.3667700 0.5597600 0.4223300 Vibrational harmonic frequencies (cm-1): 19.5603 41.9768 61.7137 63.5751 89.1706 149.9650 170.5314 184.6761 234.7358 260.5435 300.9938 368.7719 403.7769 479.4989 489.7225 630.6493 701.6981 730.3145 797.8969 820.9868 825.3550 919.8793 956.6977 974.2308 983.0654 1002.6998 1071.9988 1089.7885 1126.0075 1143.7360 1164.0067 1267.7136 1282.9086 1290.2355 1313.9272 1348.0811 1389.5239 1410.9268 1422.6371 1439.1298 1480.3102 1485.3838 1495.8406 1505.2649 1544.6760 1761.2917 3076.5065 3083.8823 3101.5923 3117.9319 3138.4319 3150.6621 3167.4597 3199.8640 Zero-point correction (Hartree): 0.147471 isoprene1NO3-23epoxy-4-OO.ppttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13273425 Electronic state : 2-A Cartesian coordinates (Angs): C -2.458010 -0.445062 -0.902117 C -1.897623 0.825081 -0.326827 C -0.522357 0.988937 0.168611 O -0.918234 1.479456 -1.109057 C -0.241594 2.047421 1.200749 C 0.436843 -0.169009 0.144676 O 1.730546 0.424423 -0.069237 N 2.766469 -0.486658 -0.108879 O 3.830979 0.019147 -0.273231 O 2.487449 -1.645415 0.021559 O -3.016417 -1.260851 0.147552 H -3.297060 -0.235360 -1.562763 H -1.709141 -1.025892 -1.433654 H -2.643679 1.483736 0.109182 H -0.247719 1.610483 2.199316 H -0.998291 2.827122 1.149904 H 0.734825 2.494769 1.024140 H 0.426990 -0.700122 1.094766 H 0.227136 -0.867644 -0.658645 O -2.084560 -1.724848 0.923583 Rotational constants (GHz): 1.5350400 0.5384500 0.4535200 Vibrational harmonic frequencies (cm-1): 47.4323 54.3757 62.4595 96.4875 118.3562 158.1942 164.0438 204.2337 239.1353 286.0010 353.8345 378.0982 442.5413 475.5504 489.6387 600.8358 646.0429 726.9560 808.3964 822.4274 849.1413 954.7950 960.0027 968.4562 986.5487 1015.5458 1070.4916 1091.0753 1127.0623 1145.6266 1159.1825 1239.3512 1260.4854 1284.4902 1314.5899 1339.1972 1381.8560 1394.7572 1422.7108 1438.9649 1480.8243 1492.1034 1500.2327 1503.5608 1543.9723 1760.3791 3075.0820 3112.3704 3117.3539 3138.2532 3149.5491 3162.9539 3172.6878 3188.1068 Zero-point correction (Hartree): 0.148028 isoprene1NO3-23epoxy-4-OO.ppttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13034457 Electronic state : 2-A Cartesian coordinates (Angs): C -2.451984 -0.218880 -0.651525 C -1.802720 1.079070 -0.259970 C -0.391723 1.168416 0.153099 O -0.810974 1.580829 -1.138746 C 0.045357 2.273111 1.075577 C 0.435895 -0.088759 0.188794 O 1.779197 0.334993 -0.096634 N 2.707012 -0.689355 -0.082137 O 3.814925 -0.321474 -0.309958 O 2.303653 -1.793919 0.150284 O -2.396730 -1.091635 0.500396 H -3.499171 -0.097286 -0.919137 H -1.918023 -0.697652 -1.470285 H -2.466923 1.837064 0.140854 H 0.065180 1.920155 2.106600 H -0.641274 3.113302 1.000607 H 1.044340 2.611716 0.806874 H 0.397977 -0.550130 1.174916 H 0.119526 -0.809813 -0.559966 O -3.072528 -2.181245 0.301988 Rotational constants (GHz): 1.3501400 0.5478300 0.4288900 Vibrational harmonic frequencies (cm-1): 37.8092 48.7743 58.0031 82.9676 113.8651 134.2850 156.9055 188.7482 243.3029 271.1247 344.8709 384.2555 389.2944 485.6632 522.2878 574.2147 650.1648 730.3440 808.8698 821.6153 849.5359 952.6803 959.6450 972.0476 993.4527 1015.6618 1076.4040 1095.6199 1120.4601 1134.7725 1157.1905 1233.0020 1265.2084 1285.2771 1318.4658 1339.7259 1381.6048 1393.7694 1421.5041 1439.9571 1480.0455 1494.4697 1500.7179 1508.8144 1536.8443 1763.1145 3076.4464 3102.1831 3105.9035 3150.4297 3152.7620 3163.5637 3166.6380 3172.3139 Zero-point correction (Hartree): 0.147688 isoprene1NO3-23epoxy-4-OO.pptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12899278 Electronic state : 2-A Cartesian coordinates (Angs): C 2.157930 -0.874200 -0.462732 C 1.682179 0.530278 -0.207566 C 0.263912 0.920709 -0.196258 O 1.005536 0.786919 1.006195 C -0.137423 2.324078 -0.561090 C -0.771245 -0.146722 -0.430600 O -1.950561 0.291895 0.260618 N -3.029300 -0.562836 0.128464 O -2.867803 -1.555046 -0.525836 O -4.000454 -0.184351 0.699617 O 3.592240 -0.950328 -0.350248 H 1.728173 -1.571645 0.254096 H 1.955094 -1.197151 -1.483281 H 2.398969 1.293789 -0.496813 H -0.446953 2.375266 -1.605209 H 0.700207 2.999977 -0.405429 H -0.969932 2.648654 0.060559 H -0.993893 -0.247041 -1.493322 H -0.458008 -1.107377 -0.029370 O 3.985956 -0.611524 0.840780 Rotational constants (GHz): 2.0077800 0.4119100 0.3719000 Vibrational harmonic frequencies (cm-1): 29.9464 46.2327 59.3335 79.1117 105.5228 145.6552 177.3298 195.2054 236.1743 269.0138 280.9427 382.7076 444.5148 479.1601 504.9966 583.3603 647.7429 732.1542 801.7612 821.1698 894.7066 927.9326 954.1200 965.9152 980.2788 1019.5204 1078.1261 1099.6163 1122.2013 1136.9461 1145.0743 1244.1524 1266.0648 1299.0619 1314.9043 1339.0998 1378.8808 1393.1911 1421.5629 1436.9550 1477.3509 1480.8760 1495.9332 1504.1342 1541.2658 1764.4213 3074.1876 3090.1518 3095.3529 3143.9492 3147.0792 3153.9160 3162.7958 3164.1062 Zero-point correction (Hartree): 0.147479 isoprene1NO3-23epoxy-4-OO.pptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12960538 Electronic state : 2-A Cartesian coordinates (Angs): C -2.260142 -0.524884 0.294693 C -1.611865 0.810067 0.098673 C -0.160048 1.043219 0.147935 O -0.861047 1.007911 -1.085611 C 0.364344 2.393238 0.557157 C 0.758731 -0.123078 0.398872 O 2.001785 0.219904 -0.232314 N 2.991576 -0.733913 -0.077307 O 4.016193 -0.435114 -0.600057 O 2.712274 -1.719189 0.546524 O -3.597994 -0.417850 -0.237756 H -1.753498 -1.318286 -0.249498 H -2.350508 -0.784086 1.349808 H -2.245089 1.649272 0.372866 H 0.633975 2.394647 1.613459 H -0.393643 3.153223 0.382730 H 1.250344 2.641427 -0.024123 H 0.924313 -0.265068 1.467102 H 0.378227 -1.041630 -0.038929 O -4.262620 -1.516098 -0.055317 Rotational constants (GHz): 1.7944100 0.4082800 0.3535800 Vibrational harmonic frequencies (cm-1): 36.8222 51.6146 61.3961 69.4108 101.2289 142.9590 163.8633 181.8337 241.2291 257.4599 287.8636 380.8927 382.9253 495.3120 519.3407 568.1806 647.7500 733.1187 798.0322 821.0618 880.5106 929.4453 953.0147 967.2193 1000.2660 1018.2418 1077.1312 1094.2030 1130.1647 1137.0276 1152.9699 1248.4847 1278.4591 1289.0657 1314.7225 1336.8448 1380.1550 1392.1444 1421.3455 1436.7183 1479.7808 1483.8727 1497.2551 1505.1272 1548.0130 1765.8639 3075.9109 3089.7371 3094.9821 3141.0844 3149.4720 3157.3599 3165.6445 3171.7205 Zero-point correction (Hartree): 0.147412 isoprene1NO3-23epoxy-4-OO.ptmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12733614 Electronic state : 2-A Cartesian coordinates (Angs): C 1.931160 -0.262744 -0.897504 C 1.193731 1.041291 -0.769579 C 0.068396 1.354202 0.124581 O 1.396168 1.813715 0.393280 C -0.889874 2.448818 -0.261157 C -0.436458 0.302980 1.093659 O -0.802855 -0.919344 0.427470 N -2.082170 -0.957202 -0.096920 O -2.801927 -0.018771 0.104129 O -2.307310 -1.958947 -0.697073 O 2.041064 -0.914649 0.377761 H 1.414189 -0.937037 -1.580259 H 2.945123 -0.086035 -1.255869 H 1.229162 1.607745 -1.697825 H -1.749953 2.046942 -0.792623 H -0.383245 3.178631 -0.889337 H -1.253517 2.954691 0.633898 H 0.367421 -0.007008 1.752662 H -1.280046 0.667136 1.673413 O 2.735401 -2.005995 0.281231 Rotational constants (GHz): 1.2116800 0.7703800 0.5344300 Vibrational harmonic frequencies (cm-1): 16.5165 46.3284 62.0632 98.6520 102.1511 156.5397 179.3987 206.3170 259.1848 292.9467 339.5803 374.0614 435.4170 465.6430 524.9721 658.8336 692.6140 708.2170 759.3052 819.5249 826.4761 923.2618 937.9395 971.6795 979.3757 990.5340 1064.9946 1088.3102 1117.5409 1142.0815 1159.4937 1262.2157 1278.8793 1294.1944 1319.0474 1360.9981 1382.0460 1409.2099 1424.2359 1426.8866 1481.5621 1487.8024 1491.7514 1501.1645 1539.8157 1760.5707 3072.2365 3085.3702 3122.8934 3132.9902 3139.7858 3144.0618 3165.1559 3195.8987 Zero-point correction (Hartree): 0.147805 isoprene1NO3-23epoxy-4-OO.ptmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13140883 Electronic state : 2-A Cartesian coordinates (Angs): C 1.393974 -0.720908 0.363137 C 1.058048 0.627064 -0.205455 C -0.180352 1.376249 0.069719 O 1.049535 1.711926 0.704805 C -0.664819 2.402159 -0.918772 C -1.240105 0.821582 1.008162 O -1.363801 -0.609483 0.996253 N -1.892348 -1.126275 -0.173829 O -2.266961 -0.345407 -1.002704 O -1.900412 -2.315131 -0.197794 O 2.828448 -0.893603 0.350179 H 1.109963 -0.804075 1.407904 H 0.963664 -1.534023 -0.220295 H 1.553663 0.831056 -1.150299 H -1.411852 1.971155 -1.581999 H 0.170926 2.776799 -1.505096 H -1.114087 3.242759 -0.387700 H -0.957382 1.021075 2.039322 H -2.211109 1.264491 0.799107 O 3.270962 -1.038575 -0.861351 Rotational constants (GHz): 1.2046600 0.7180500 0.5382400 Vibrational harmonic frequencies (cm-1): 28.7791 59.2001 80.2778 104.1202 122.4125 161.9398 189.6915 223.8103 264.5274 306.5929 333.0702 395.7800 419.7462 496.5148 525.0097 584.5305 666.9962 713.7987 788.0524 822.8932 855.3404 926.7047 934.6240 961.4662 977.1351 981.7524 1071.9840 1103.4053 1121.6897 1140.5012 1148.8945 1243.7371 1268.6951 1314.1878 1320.4051 1344.5964 1382.8950 1391.6093 1418.5434 1430.2694 1467.3908 1483.7193 1488.8891 1495.8296 1530.6176 1764.1644 3070.8594 3103.0485 3112.2711 3143.4352 3149.7647 3169.3528 3171.5769 3184.4899 Zero-point correction (Hartree): 0.147993 isoprene1NO3-23epoxy-4-OO.ptmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12994184 Electronic state : 2-A Cartesian coordinates (Angs): C -2.688984 -0.174658 -0.390946 C -1.823649 0.838205 0.302768 C -0.379640 1.015653 0.078247 O -1.334166 1.883330 -0.522648 C 0.451352 1.637503 1.167370 C 0.375182 0.190515 -0.940230 O 1.180825 -0.804447 -0.297885 N 2.506410 -0.461410 -0.068069 O 2.902344 0.592142 -0.479567 O 3.097197 -1.302158 0.529514 O -2.710962 -1.407717 0.351271 H -3.725613 0.156758 -0.413227 H -2.351808 -0.382555 -1.403096 H -2.205314 1.167604 1.264928 H 0.927607 0.867406 1.774431 H -0.180491 2.245456 1.811180 H 1.226135 2.269655 0.735720 H -0.290534 -0.379162 -1.579449 H 0.997781 0.839735 -1.550762 O -1.578763 -2.035944 0.236003 Rotational constants (GHz): 1.5299700 0.6263200 0.4990000 Vibrational harmonic frequencies (cm-1): 38.4203 51.1715 76.6008 80.4485 96.1697 149.4822 205.9354 241.4744 265.1884 339.8541 361.1954 399.1323 444.8927 462.7927 494.5661 598.4621 678.0651 683.2607 747.4415 815.7295 845.9633 917.5742 957.2655 973.3023 987.1505 1014.7245 1076.9698 1086.6489 1123.9981 1153.0562 1157.3497 1236.5356 1274.4070 1287.5648 1319.0285 1345.9551 1377.6126 1393.4290 1419.0878 1429.0380 1477.5013 1486.9559 1497.8997 1506.3427 1542.0062 1765.2301 3072.7160 3110.9648 3132.4783 3140.7560 3146.3975 3159.6341 3170.8095 3193.3650 Zero-point correction (Hartree): 0.148104 isoprene1NO3-23epoxy-4-OO.ptmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12967809 Electronic state : 2-A Cartesian coordinates (Angs): C -1.303285 -0.910613 0.105982 C -1.019953 0.519456 0.470995 C 0.082265 1.329965 -0.080157 O -1.260525 1.499098 -0.519078 C 0.625563 2.488854 0.711455 C 1.018123 0.761355 -1.134687 O 1.280811 -0.645822 -1.007725 N 2.036977 -0.986918 0.098201 O 2.474445 -0.092977 0.766823 O 2.151707 -2.162318 0.242393 O -2.638135 -1.256463 0.528749 H -1.231262 -1.078082 -0.965506 H -0.661766 -1.605021 0.646870 H -1.368603 0.790993 1.464193 H 1.511031 2.191369 1.269384 H -0.132586 2.857499 1.398547 H 0.896909 3.301268 0.035520 H 0.546132 0.820412 -2.112770 H 1.962767 1.300122 -1.145572 O -3.533021 -0.692048 -0.226112 Rotational constants (GHz): 1.3175900 0.6943700 0.5240900 Vibrational harmonic frequencies (cm-1): 22.6344 39.9645 59.7498 96.9823 116.5413 156.7772 190.0432 241.7263 249.9607 303.6893 331.9519 411.1732 422.6585 480.0833 519.9404 566.5049 667.3159 713.8995 782.5070 823.8490 868.8249 928.4731 933.3261 968.5935 970.8438 1003.0401 1072.4168 1103.6718 1111.9735 1138.8412 1143.7557 1243.8813 1264.4782 1301.5509 1312.9080 1354.4105 1381.9455 1391.4225 1418.9853 1427.8236 1459.8299 1484.3604 1489.5645 1495.8412 1529.6584 1762.0563 3070.5978 3104.3534 3112.1556 3136.1354 3142.8944 3169.7533 3170.8389 3174.8538 Zero-point correction (Hartree): 0.147721 isoprene1NO3-23epoxy-4-OO.ptmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13191654 Electronic state : 2-A Cartesian coordinates (Angs): C -2.472777 0.260272 -0.876253 C -1.560135 0.992311 0.068667 C -0.199160 0.547414 0.402316 O -0.431388 1.598001 -0.527897 C 0.410531 0.969188 1.710575 C 0.307556 -0.757072 -0.179585 O 1.632798 -1.091760 0.251059 N 2.632706 -0.305539 -0.300123 O 3.718739 -0.586134 0.097081 O 2.300144 0.537667 -1.082220 O -3.405927 -0.548580 -0.132863 H -3.095095 0.958985 -1.432506 H -1.932960 -0.383191 -1.566891 H -2.079531 1.604623 0.801211 H 0.324618 0.171212 2.447310 H -0.093582 1.858367 2.082071 H 1.466975 1.204627 1.583392 H -0.277712 -1.590631 0.203571 H 0.267380 -0.736334 -1.266148 O -2.805007 -1.536890 0.456657 Rotational constants (GHz): 1.9775200 0.5151400 0.4826700 Vibrational harmonic frequencies (cm-1): 44.8973 64.6160 70.6423 95.3874 103.7829 154.9388 197.1299 217.9909 289.8737 333.2506 358.8443 386.7325 438.6466 465.9171 472.4028 593.6600 663.7903 709.5380 765.8138 823.6264 839.5227 925.5082 954.6547 970.0878 983.5607 1012.3795 1064.5967 1097.9459 1134.1570 1142.6583 1164.9947 1243.1970 1281.9647 1292.2751 1323.7531 1334.5547 1379.6598 1391.4206 1416.3652 1425.6341 1477.9311 1481.8017 1498.2515 1500.0599 1539.5237 1765.7827 3074.3803 3106.9596 3113.1732 3134.3852 3144.4784 3162.5971 3167.2857 3174.3968 Zero-point correction (Hartree): 0.148016 isoprene1NO3-23epoxy-4-OO.ptmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12903691 Electronic state : 2-A Cartesian coordinates (Angs): C -2.540087 -0.232516 -0.542064 C -1.802042 0.796594 0.274130 C -0.369644 1.080480 0.097500 O -1.360756 1.949425 -0.431312 C 0.421798 1.623925 1.254413 C 0.420840 0.376281 -0.982502 O 1.128903 -0.748667 -0.448062 N 2.448096 -0.518870 -0.076036 O 2.957513 -1.475574 0.410267 O 2.913412 0.566521 -0.278525 O -2.017514 -1.553105 -0.302147 H -3.600966 -0.249038 -0.299486 H -2.408934 -0.057588 -1.606890 H -2.220464 1.006248 1.251458 H 0.908477 0.815821 1.800833 H -0.241056 2.152287 1.936115 H 1.188224 2.311530 0.899134 H -0.227136 -0.050745 -1.742103 H 1.115186 1.068191 -1.452745 O -2.175957 -1.892751 0.941912 Rotational constants (GHz): 1.4203400 0.6496200 0.5167200 Vibrational harmonic frequencies (cm-1): 16.5374 39.5929 66.2836 85.5918 98.6599 142.9218 204.2728 250.9145 261.0573 289.0424 370.1378 415.9641 446.9559 476.9130 494.0341 624.1411 676.6859 687.5465 762.3074 815.1648 838.3809 916.9035 950.2720 969.2160 986.6398 989.4259 1082.1808 1085.1903 1127.6695 1136.6160 1155.0590 1239.7687 1273.1606 1299.4981 1316.4209 1348.2551 1377.5445 1393.2388 1420.5062 1426.3215 1484.7249 1485.5034 1496.9079 1507.7197 1537.1851 1768.2299 3073.1267 3108.2289 3127.3520 3145.5860 3160.2542 3164.3305 3176.7461 3183.3962 Zero-point correction (Hartree): 0.148027 isoprene1NO3-23epoxy-4-OO.ptmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12842300 Electronic state : 2-A Cartesian coordinates (Angs): C -2.542651 0.050640 -0.176049 C -1.621915 1.106584 0.365099 C -0.187449 1.165976 0.037166 O -1.119056 2.037568 -0.583505 C 0.763445 1.815029 1.004248 C 0.416722 0.175321 -0.933309 O 1.077715 -0.886468 -0.235305 N 2.444248 -0.728301 -0.036943 O 2.978619 0.233553 -0.510903 O 2.916765 -1.611580 0.601825 O -2.135564 -1.213905 0.389513 H -3.578663 0.220757 0.109525 H -2.474863 -0.018694 -1.260160 H -1.919799 1.553548 1.307241 H 1.212322 1.070683 1.662217 H 0.228918 2.539914 1.614295 H 1.560388 2.325148 0.464813 H -0.343731 -0.324736 -1.525662 H 1.113782 0.679387 -1.598093 O -2.953103 -2.162819 0.051060 Rotational constants (GHz): 1.3616900 0.6190800 0.4707200 Vibrational harmonic frequencies (cm-1): 24.8184 39.7560 64.4959 71.1039 95.5307 112.7599 209.4652 245.5301 256.9520 301.7548 361.9726 392.4208 439.2444 449.1173 519.6093 582.1102 677.0272 685.9670 756.7448 815.1874 848.4566 917.0438 953.3899 981.5901 988.0812 1025.2444 1081.3694 1085.1064 1118.5856 1137.7902 1161.6418 1233.9994 1274.2875 1285.7840 1317.0185 1345.6380 1376.4253 1395.6117 1420.2484 1427.2796 1484.0882 1486.5207 1497.7614 1513.0610 1538.6903 1767.6999 3072.9728 3102.0747 3127.4228 3145.8076 3151.8966 3160.2072 3167.3199 3182.2443 Zero-point correction (Hartree): 0.147794 isoprene1NO3-23epoxy-4-OO.ptpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13248158 Electronic state : 2-A Cartesian coordinates (Angs): C 1.714217 -0.547524 -0.098337 C 1.083143 0.746112 -0.495667 C -0.198494 1.254048 0.016938 O 1.033720 1.774879 0.485135 C -1.022662 2.179295 -0.836804 C -0.963202 0.558603 1.121999 O -2.220596 0.032418 0.677619 N -2.127802 -1.124466 -0.075443 O -1.037959 -1.608524 -0.215429 O -3.175120 -1.497873 -0.492234 O 3.142827 -0.343687 -0.181820 H 1.484423 -0.841721 0.922214 H 1.451268 -1.348748 -0.786203 H 1.381228 1.098691 -1.478928 H -1.740961 1.621223 -1.436383 H -0.371060 2.744973 -1.498661 H -1.576140 2.878140 -0.208671 H -0.384762 -0.211251 1.621971 H -1.269432 1.306908 1.852008 O 3.787383 -1.422234 0.138227 Rotational constants (GHz): 1.4420000 0.5809100 0.4569400 Vibrational harmonic frequencies (cm-1): 36.9885 54.0063 67.4856 90.0796 99.0826 136.8591 178.7982 220.4788 254.2651 290.6871 361.7674 376.1430 436.5866 440.3996 514.4804 573.6046 665.8000 709.2256 774.0914 822.8667 858.4468 919.3140 932.8854 977.7987 991.0338 1016.1291 1069.4198 1089.4953 1127.3574 1133.5241 1165.7794 1250.9700 1280.9837 1291.6632 1305.7850 1347.1042 1378.4744 1395.9621 1417.6806 1427.7149 1476.2172 1482.8169 1489.3266 1496.6944 1550.8409 1764.8471 3070.0431 3109.9026 3114.4713 3139.3382 3144.8437 3163.8986 3173.3217 3185.5908 Zero-point correction (Hartree): 0.147724 isoprene1NO3-23epoxy-4-OO.ptptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13047925 Electronic state : 2-A Cartesian coordinates (Angs): C 1.762874 -0.675797 -1.039189 C 1.203721 0.716724 -0.890612 C 0.169262 1.192962 0.036388 O 1.550235 1.463794 0.258049 C -0.665467 2.386077 -0.347513 C -0.431109 0.329106 1.125189 O -1.833658 0.094843 0.916463 N -2.122019 -0.806204 -0.088019 O -3.287944 -0.952144 -0.269366 O -1.197867 -1.327241 -0.650910 O 1.854379 -1.383793 0.202959 H 1.114136 -1.272780 -1.677005 H 2.768060 -0.626199 -1.454887 H 1.289294 1.271515 -1.823357 H -1.583158 2.077545 -0.847334 H -0.098761 3.032004 -1.014433 H -0.940166 2.955405 0.541182 H 0.093009 -0.607795 1.266972 H -0.430088 0.895904 2.055440 O 2.965622 -1.117535 0.825801 Rotational constants (GHz): 1.4389600 0.7085600 0.5705200 Vibrational harmonic frequencies (cm-1): 36.9751 59.7584 75.3084 85.9482 118.1156 176.5636 200.7002 239.2877 273.5237 275.7129 348.4698 401.4651 407.1747 491.9705 523.9109 661.7664 666.9923 711.6389 768.2590 817.7544 824.1914 917.6823 934.6608 973.9643 984.4745 1009.5671 1040.2971 1081.4443 1108.4775 1156.4981 1171.6073 1246.7502 1269.2172 1314.2582 1331.3158 1349.1171 1384.4767 1403.5349 1417.5332 1430.5393 1475.9162 1480.8931 1488.5701 1498.4219 1550.2139 1759.0959 3068.9589 3100.0424 3114.2486 3118.1011 3138.0071 3160.3825 3164.5201 3208.8382 Zero-point correction (Hartree): 0.148120 isoprene1NO3-23epoxy-4-OO.ptptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13163529 Electronic state : 2-A Cartesian coordinates (Angs): C -1.858045 -0.300042 -0.784849 C -1.321821 0.792626 0.097412 C 0.043244 1.339801 0.073047 O -1.039275 2.021632 -0.551286 C 0.600025 1.994657 1.307154 C 1.075294 0.906776 -0.941811 O 2.182380 0.220602 -0.346411 N 1.923186 -1.094182 0.011287 O 0.854317 -1.548242 -0.286589 O 2.830803 -1.609852 0.578003 O -2.104305 -1.477629 0.004996 H -2.804339 0.011276 -1.225394 H -1.163666 -0.613380 -1.557725 H -1.874058 0.891716 1.027877 H 1.166774 1.279863 1.902515 H -0.212764 2.392216 1.910640 H 1.266566 2.813192 1.033102 H 0.653533 0.321427 -1.753168 H 1.547041 1.797262 -1.355733 O -3.133116 -1.311162 0.780433 Rotational constants (GHz): 1.2251300 0.7299300 0.5348100 Vibrational harmonic frequencies (cm-1): 37.2659 58.9397 73.2234 92.9635 116.4991 143.3280 196.8817 214.0375 262.3389 349.0225 361.4018 405.3827 423.5145 444.4219 505.8067 582.8586 663.9063 700.9677 751.4705 821.6760 850.8972 925.4407 956.7747 973.4304 979.0966 1005.5528 1062.3942 1092.6948 1135.1954 1160.0729 1165.6494 1243.5631 1275.6113 1306.5334 1308.5156 1336.2396 1375.9989 1395.6335 1417.9100 1427.1720 1470.8003 1481.4208 1491.4937 1500.6075 1545.7894 1767.7384 3069.6205 3105.4929 3110.7261 3139.7985 3146.1828 3162.0338 3172.2753 3189.3535 Zero-point correction (Hartree): 0.147975 isoprene1NO3-23epoxy-4-OO.ptptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13041638 Electronic state : 2-A Cartesian coordinates (Angs): C -1.975745 0.177599 -0.416720 C -1.106690 1.176410 0.288409 C 0.325943 1.407149 0.046874 O -0.665608 2.267867 -0.502374 C 1.173672 2.002041 1.137259 C 1.091506 0.686626 -1.038289 O 2.098724 -0.186381 -0.515762 N 1.616422 -1.382215 -0.001678 O 2.463740 -2.048967 0.496591 O 0.444131 -1.601524 -0.119246 O -2.334556 -0.815069 0.561226 H -2.893277 0.654969 -0.761799 H -1.488119 -0.324431 -1.247428 H -1.481361 1.458516 1.268928 H 1.649906 1.219894 1.727176 H 0.556034 2.612902 1.791777 H 1.956459 2.628690 0.708562 H 0.446090 0.155626 -1.731269 H 1.678976 1.418977 -1.590895 O -3.105402 -1.721999 0.047252 Rotational constants (GHz): 1.1114000 0.7926600 0.5251500 Vibrational harmonic frequencies (cm-1): 35.4021 50.6291 68.2039 93.0411 113.5149 120.5076 190.7456 236.4971 260.5298 333.4715 352.1180 382.1523 413.2023 441.5342 507.7452 567.2250 664.2885 701.5103 752.7807 821.4860 854.4317 924.2597 962.3376 976.6360 982.1457 1034.4821 1072.1770 1092.5861 1133.5085 1152.5291 1165.8066 1243.4151 1275.7135 1296.1274 1310.2974 1337.0976 1377.1860 1397.8718 1418.7521 1428.8716 1479.1238 1483.0263 1495.0699 1505.6927 1551.7780 1769.0148 3069.7994 3093.6476 3111.1794 3137.3325 3140.2493 3161.3550 3167.0931 3178.2697 Zero-point correction (Hartree): 0.147820 isoprene1NO3-23epoxy-4-OO.ptpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13204455 Electronic state : 2-A Cartesian coordinates (Angs): C 1.579363 -0.929972 -0.287832 C 1.141217 0.463048 -0.618770 C -0.011979 1.156390 -0.023216 O 1.313293 1.462082 0.375500 C -0.726477 2.220911 -0.810858 C -0.809912 0.565271 1.117949 O -2.155949 0.241795 0.741607 N -2.282409 -0.902706 -0.022850 O -3.395067 -1.104910 -0.385551 O -1.289491 -1.547657 -0.225071 O 3.009839 -1.026049 -0.454519 H 1.348066 -1.221487 0.732056 H 1.160332 -1.640946 -0.996253 H 1.435160 0.786658 -1.613553 H -1.562665 1.799902 -1.368154 H -0.034426 2.687905 -1.507792 H -1.117688 2.986752 -0.140091 H -0.327187 -0.290994 1.577385 H -0.958980 1.337698 1.871394 O 3.642496 -0.647816 0.615700 Rotational constants (GHz): 1.6182700 0.5747900 0.4772700 Vibrational harmonic frequencies (cm-1): 35.5865 46.1295 70.4703 83.2755 101.6921 165.8894 185.7874 219.3364 260.6935 292.1071 379.8942 393.6496 442.2495 488.0540 496.1885 567.0714 666.0239 709.9970 776.0219 823.1051 856.4455 918.7076 935.3469 969.7076 980.3695 1008.5973 1077.8055 1091.7787 1124.5184 1130.8967 1163.8380 1241.5668 1276.3596 1308.2704 1321.7050 1351.6371 1376.9518 1393.1285 1418.5875 1428.1234 1464.5088 1481.2355 1489.9833 1497.9331 1545.9226 1762.9374 3069.0803 3112.8175 3121.7121 3138.3906 3142.0552 3161.7761 3180.5602 3194.2794 Zero-point correction (Hartree): 0.147946 isoprene1NO3-23epoxy-4-OO.ptpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13355915 Electronic state : 2-A Cartesian coordinates (Angs): C -1.617133 -0.817171 -0.291351 C -1.200182 0.495442 0.293174 C 0.056995 1.198320 -0.003933 O -1.168446 1.614890 -0.583474 C 0.648149 2.125458 1.023125 C 1.029272 0.713847 -1.056760 O 2.272045 0.267682 -0.497415 N 2.224437 -0.981498 0.094554 O 1.197330 -1.597620 0.008193 O 3.243107 -1.290031 0.620915 O -3.056047 -0.841611 -0.430072 H -1.242071 -0.967242 -1.299199 H -1.331672 -1.645036 0.353156 H -1.660003 0.703602 1.254572 H 1.365669 1.601903 1.653801 H -0.143125 2.532580 1.648120 H 1.166226 2.949950 0.531932 H 0.610089 -0.047366 -1.706467 H 1.338561 1.566923 -1.659431 O -3.635155 -0.918335 0.728866 Rotational constants (GHz): 1.5257200 0.5785200 0.4744200 Vibrational harmonic frequencies (cm-1): 42.7547 59.5960 72.2678 94.8235 114.4952 163.9125 185.2787 207.6538 254.0070 295.3032 367.6278 393.5758 430.7248 491.1113 502.4151 590.9430 667.2198 709.7865 777.7304 822.5928 849.8024 922.2136 932.1971 959.2335 981.8312 1001.1425 1075.9491 1092.0119 1128.5193 1139.4401 1163.7514 1246.0107 1278.0075 1309.2516 1317.1815 1344.6184 1379.1034 1396.7021 1417.9270 1427.1963 1468.6005 1480.1113 1488.8025 1496.7180 1545.7714 1765.4052 3069.9100 3112.0989 3122.5843 3139.5561 3154.0003 3163.6622 3180.0471 3195.9945 Zero-point correction (Hartree): 0.148056 isoprene1NO3-23epoxy-4-OO.pttmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13035085 Electronic state : 2-A Cartesian coordinates (Angs): C 1.967070 1.142079 -0.724763 C 2.066925 -0.184398 -0.014749 C 0.938195 -1.122446 0.070955 O 2.002351 -1.339444 -0.842160 C 0.850656 -2.088606 1.218035 C -0.364935 -0.805152 -0.621348 O -1.221545 -0.275163 0.397934 N -2.475154 0.090289 -0.057548 O -2.699666 -0.058216 -1.225884 O -3.180514 0.513557 0.800263 O 0.918698 1.957288 -0.165159 H 2.894703 1.706306 -0.651279 H 1.698330 1.005211 -1.769320 H 2.808214 -0.244772 0.772952 H 0.249391 -1.668893 2.022457 H 1.847328 -2.311094 1.592399 H 0.386912 -3.018736 0.887298 H -0.241134 -0.080141 -1.420895 H -0.803354 -1.715707 -1.031586 O 1.147954 2.207846 1.089010 Rotational constants (GHz): 1.2629900 0.6838400 0.5504300 Vibrational harmonic frequencies (cm-1): 24.7823 52.7244 55.9249 79.3208 143.6646 147.0666 161.4128 207.9913 238.1094 268.5471 359.9820 400.9776 403.9113 483.0637 493.9533 633.9956 648.0464 731.1871 805.4613 820.3400 845.5581 946.8587 956.3628 966.4947 988.5993 999.8717 1082.2835 1101.2312 1130.7632 1135.3684 1151.6078 1239.7436 1251.7492 1296.3519 1304.3243 1342.5939 1381.2468 1395.0428 1421.5380 1434.3419 1484.1438 1490.7586 1497.3838 1519.1987 1538.6683 1765.8430 3071.2727 3091.8031 3108.2634 3144.2416 3163.8138 3165.2982 3169.3449 3180.1856 Zero-point correction (Hartree): 0.147905 isoprene1NO3-23epoxy-4-OO.pttpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12872701 Electronic state : 2-A Cartesian coordinates (Angs): C 1.632255 1.321697 0.668822 C 1.934467 -0.137987 0.495293 C 1.091761 -1.184511 -0.099745 O 2.206476 -0.636481 -0.798686 C 1.252323 -2.607565 0.358001 C -0.256436 -0.852595 -0.693834 O -1.072659 -0.490330 0.434142 N -2.372097 -0.150247 0.102245 O -2.679079 -0.215939 -1.053273 O -3.027049 0.168519 1.043310 O 0.684832 1.787990 -0.305327 H 1.212623 1.502376 1.658707 H 2.540373 1.911196 0.543891 H 2.633013 -0.477773 1.257036 H 0.482522 -2.852823 1.090057 H 2.231582 -2.761524 0.805707 H 1.147407 -3.283256 -0.491295 H -0.192529 -0.025926 -1.392488 H -0.690144 -1.722549 -1.185317 O 0.551681 3.077213 -0.241821 Rotational constants (GHz): 1.1110500 0.7679400 0.5265800 Vibrational harmonic frequencies (cm-1): 26.8917 48.0746 53.5027 78.4603 131.4683 144.4673 175.8620 204.5345 239.4261 252.5487 328.2226 389.9805 405.1707 445.9633 510.6397 634.2571 703.5909 723.8829 799.4229 820.9649 830.1986 926.5467 956.0430 980.7522 992.8148 1003.6048 1080.8937 1085.7335 1122.7225 1144.8265 1165.2852 1247.1727 1278.2762 1292.8033 1296.7464 1359.2923 1385.6368 1410.2992 1421.6631 1438.3844 1483.8688 1485.5782 1495.5851 1524.1863 1549.5048 1764.7235 3066.9302 3085.0843 3103.9552 3124.1134 3136.7132 3139.6679 3159.5759 3192.3713 Zero-point correction (Hartree): 0.147737 isoprene1NO3-23epoxy-4-OO.pttptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13191300 Electronic state : 2-A Cartesian coordinates (Angs): C -1.583534 -0.971566 -0.165668 C -1.510420 0.488751 0.157938 C -0.297918 1.297558 -0.023166 O -1.389162 1.399510 -0.923996 C -0.047593 2.490194 0.855159 C 0.934343 0.670126 -0.630345 O 1.496140 -0.140203 0.415677 N 2.703586 -0.735487 0.083814 O 3.128652 -0.534772 -1.017863 O 3.161016 -1.387535 0.966361 O -2.948523 -1.346720 -0.450184 H -1.036046 -1.221006 -1.070466 H -1.242841 -1.575497 0.674070 H -2.204215 0.800776 0.932138 H 0.625956 2.222024 1.668980 H -0.981904 2.857309 1.273181 H 0.412685 3.289475 0.273472 H 0.689879 0.055284 -1.492799 H 1.654591 1.430685 -0.928855 O -3.674683 -1.310408 0.625014 Rotational constants (GHz): 1.4136200 0.5037200 0.4219000 Vibrational harmonic frequencies (cm-1): 26.6022 49.3606 52.0932 102.9077 118.6511 150.2492 176.8930 202.2333 229.7870 268.6826 312.0852 394.6754 425.6206 487.5169 508.6365 588.0365 648.1233 727.6099 812.2375 821.0452 866.1108 931.6136 948.9688 966.3547 995.7335 1003.7040 1083.3600 1097.9669 1129.9434 1134.7051 1156.8285 1243.1061 1245.9154 1292.2223 1311.0224 1341.7179 1376.9316 1395.5063 1422.1263 1432.4479 1471.5862 1485.5557 1493.6511 1528.1077 1544.6855 1768.0365 3068.6620 3101.1610 3106.3172 3138.3727 3158.1759 3160.8069 3163.9863 3181.2141 Zero-point correction (Hartree): 0.147738 isoprene1NO3-23epoxy-4-OO.ptttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12912289 Electronic state : 2-A Cartesian coordinates (Angs): C 1.821983 1.575510 0.426878 C 2.064681 0.090509 0.399904 C 1.196532 -1.003234 -0.065009 O 2.292156 -0.538415 -0.846988 C 1.365182 -2.372513 0.534128 C -0.151134 -0.751079 -0.694174 O -1.053222 -0.599387 0.410886 N -2.338508 -0.244505 0.041864 O -2.569825 -0.161294 -1.130013 O -3.060794 -0.073065 0.971183 O 0.743366 2.018402 -0.409625 H 1.607620 1.903432 1.442010 H 2.707356 2.083525 0.043680 H 2.787107 -0.187287 1.165301 H 0.619202 -2.535859 1.311340 H 2.358636 -2.485659 0.962285 H 1.230930 -3.130472 -0.238261 H -0.151282 0.137238 -1.314736 H -0.454048 -1.610523 -1.293299 O -0.366610 2.141508 0.256841 Rotational constants (GHz): 1.3447200 0.7465000 0.5613200 Vibrational harmonic frequencies (cm-1): 21.6751 41.1161 61.9461 106.7077 137.6004 154.0267 182.1413 228.2793 248.5637 255.0290 333.8362 405.1483 412.0988 499.8889 518.0672 626.2065 681.1727 723.9686 802.2171 818.7376 824.0670 933.0710 940.9253 958.5067 994.0906 1008.1540 1076.6534 1090.8210 1108.3983 1146.0995 1171.7454 1248.1187 1252.8933 1294.2750 1335.9698 1352.1217 1385.1164 1401.5105 1420.3851 1436.9272 1466.3213 1484.3962 1493.5162 1532.2138 1545.2643 1766.3903 3069.0883 3089.5775 3093.3394 3118.4457 3140.0856 3155.5647 3161.3098 3199.9873 Zero-point correction (Hartree): 0.147976 isoprene1NO3-23epoxy-4-OO.ptttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12952983 Electronic state : 2-A Cartesian coordinates (Angs): C 1.425347 1.200335 1.050698 C 1.804111 -0.212121 0.682470 C 1.014511 -1.156804 -0.118669 O 2.159650 -0.496833 -0.651580 C 1.167980 -2.634437 0.110810 C -0.305940 -0.730858 -0.719176 O -1.147072 -0.441394 0.412878 N -2.410391 0.010009 0.076046 O -3.076399 0.285650 1.023600 O -2.681788 0.066843 -1.088479 O 0.627600 1.845051 0.051359 H 0.818647 1.194808 1.955306 H 2.319244 1.805202 1.194227 H 2.463173 -0.653652 1.427348 H 0.364928 -2.998011 0.752628 H 2.124985 -2.854222 0.578840 H 1.114981 -3.165589 -0.840029 H -0.196613 0.152150 -1.339990 H -0.752751 -1.537195 -1.299074 O 1.365522 2.389403 -0.872576 Rotational constants (GHz): 1.2406400 0.7360400 0.5591500 Vibrational harmonic frequencies (cm-1): 31.2119 52.9903 70.1698 88.3916 132.4820 153.5059 193.7630 233.2228 244.1160 259.6531 329.9449 396.6099 422.1759 502.2479 520.3035 624.8430 695.6256 724.8479 808.4998 821.3502 821.7763 927.0302 955.5710 978.1381 990.7437 1009.8205 1043.0636 1082.1247 1122.0723 1150.5046 1163.3229 1240.9533 1253.8287 1291.9696 1330.4879 1348.6399 1381.3881 1399.7218 1421.8480 1437.0762 1470.7941 1483.9705 1496.0575 1526.5312 1542.6974 1763.6792 3066.2151 3095.6553 3103.9984 3122.3927 3135.3872 3156.6075 3159.4786 3186.1298 Zero-point correction (Hartree): 0.148003 isoprene1NO3-23epoxy-4-OO.ptttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13145283 Electronic state : 2-A Cartesian coordinates (Angs): C -2.127351 1.177144 0.483527 C -2.091968 -0.215229 -0.081792 C -0.933628 -1.120157 -0.017760 O -2.027988 -1.256776 0.880200 C -0.801666 -2.215997 -1.038902 C 0.343150 -0.718967 0.677422 O 1.276471 -0.431156 -0.370902 N 2.477237 0.086191 0.072911 O 3.234000 0.336645 -0.809548 O 2.618433 0.214790 1.256492 O -1.623942 2.125298 -0.475988 H -3.152938 1.489154 0.672121 H -1.544652 1.263244 1.396730 H -2.796297 -0.393189 -0.888994 H -0.195653 -1.883338 -1.879295 H -1.786397 -2.508843 -1.396506 H -0.321376 -3.086515 -0.590587 H 0.215994 0.152019 1.310681 H 0.715485 -1.550359 1.278249 O -0.327728 2.070415 -0.548723 Rotational constants (GHz): 1.3043500 0.6820300 0.5352800 Vibrational harmonic frequencies (cm-1): 22.5728 56.7561 63.9421 109.6978 135.4848 156.9791 170.7894 203.9143 251.7250 305.4209 350.3868 398.3376 407.5326 464.6968 504.5974 597.3508 646.5775 725.9954 792.2985 819.8325 854.1913 953.7540 960.7905 983.2301 988.4079 1020.3205 1078.5892 1101.9591 1126.9570 1148.8460 1156.4149 1236.8859 1254.8395 1291.3732 1304.9408 1340.5467 1379.9553 1395.4894 1421.0087 1437.2393 1483.6797 1490.2798 1495.8403 1517.1888 1544.7477 1764.0915 3071.9098 3089.6357 3112.0062 3143.9507 3145.5312 3166.2291 3172.6700 3189.3272 Zero-point correction (Hartree): 0.148098 isoprene1NO3-23epoxy-4-OO.ptttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12952540 Electronic state : 2-A Cartesian coordinates (Angs): C -2.132333 0.954750 0.294867 C -2.046033 -0.478913 -0.146773 C -0.821665 -1.283468 -0.003804 O -1.911180 -1.441936 0.889723 C -0.568736 -2.434680 -0.935783 C 0.398780 -0.703440 0.669156 O 1.284019 -0.330619 -0.393987 N 2.481783 0.210626 0.037377 O 2.639790 0.321334 1.220352 O 3.212660 0.499829 -0.854330 O -1.197730 1.716227 -0.501193 H -3.121248 1.378818 0.134544 H -1.857070 1.061842 1.342554 H -2.727258 -0.774258 -0.937003 H 0.030328 -2.112847 -1.785486 H -1.514314 -2.837246 -1.292241 H -0.029609 -3.225227 -0.412343 H 0.162809 0.162556 1.281440 H 0.873842 -1.461134 1.293505 O -1.298814 2.986118 -0.254639 Rotational constants (GHz): 1.1128200 0.6985600 0.5002800 Vibrational harmonic frequencies (cm-1): 27.9578 51.1295 61.1778 85.5076 102.7206 142.5245 156.8332 198.8461 243.3502 279.7143 351.4504 379.7746 416.6744 432.5336 524.4658 585.9698 645.1836 728.5884 801.4501 820.2193 854.8657 951.1746 956.4008 986.5585 997.4447 1022.9134 1081.9915 1102.6623 1118.0485 1140.3129 1158.9252 1236.4725 1251.7048 1284.8354 1302.9030 1341.1777 1379.9802 1397.6301 1420.5705 1435.2256 1484.1150 1491.3685 1505.7680 1520.2858 1540.3245 1766.1709 3071.2098 3090.9183 3102.3301 3144.0033 3152.9582 3164.1458 3165.9938 3170.3470 Zero-point correction (Hartree): 0.147689 isoprene1NO3-23epoxy-4-OO.pttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13031563 Electronic state : 2-A Cartesian coordinates (Angs): C -1.545254 -0.991980 0.363875 C -1.486725 0.505007 0.425413 C -0.328956 1.284064 -0.035680 O -1.528299 1.232400 -0.789692 C 0.000620 2.603447 0.602413 C 0.831305 0.571079 -0.688771 O 1.536818 -0.062115 0.392888 N 2.706244 -0.700577 0.010171 O 2.989594 -0.674070 -1.153051 O 3.281340 -1.206302 0.919872 O -2.905921 -1.445104 0.504031 H -1.160603 -1.380110 -0.576360 H -1.019058 -1.432587 1.209390 H -2.082806 0.938128 1.223501 H 0.779497 2.474148 1.353860 H -0.881991 3.028927 1.074255 H 0.361697 3.301123 -0.153900 H 0.493076 -0.173742 -1.404656 H 1.492611 1.275409 -1.191595 O -3.592542 -1.214429 -0.575196 Rotational constants (GHz): 1.4382600 0.5104900 0.4278000 Vibrational harmonic frequencies (cm-1): 23.1905 35.9300 53.5861 87.6455 113.6468 150.6044 184.6558 200.2667 235.0142 265.8190 315.7746 394.1791 433.6161 478.4459 503.3304 567.4611 647.3679 726.6747 808.4140 821.1774 878.7214 929.8687 950.0660 972.4338 993.8151 1020.0207 1082.0562 1102.7619 1115.3904 1132.5515 1152.8504 1242.9447 1246.1531 1289.3145 1309.7202 1350.5543 1376.7447 1393.8667 1422.0210 1432.6792 1469.9327 1486.1790 1494.1447 1526.5243 1544.0735 1767.2896 3067.8455 3100.1699 3105.0725 3137.4929 3144.9618 3160.2791 3162.2094 3172.6718 Zero-point correction (Hartree): 0.147580 isoprene1NO3-23epoxy-4-OO.pttttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13086337 Electronic state : 2-A Cartesian coordinates (Angs): C 1.702273 -0.688283 -0.172332 C 1.458037 0.778157 -0.324222 C 0.192795 1.427756 0.044843 O 1.347730 1.557685 0.856809 C -0.255992 2.667758 -0.674749 C -0.909426 0.610661 0.676109 O -1.478647 -0.145106 -0.405726 N -2.586464 -0.899332 -0.048122 O -3.053315 -1.503684 -0.959048 O -2.929211 -0.858490 1.098615 O 3.131027 -0.867572 -0.067698 H 1.252578 -1.098543 0.728793 H 1.361912 -1.240105 -1.048239 H 2.037417 1.249598 -1.112235 H -0.971351 2.410486 -1.455748 H 0.594001 3.176184 -1.123767 H -0.738956 3.348820 0.026569 H -0.526622 -0.057664 1.443012 H -1.672174 1.254076 1.112654 O 3.437705 -2.123311 0.035538 Rotational constants (GHz): 1.2227000 0.5350500 0.4153500 Vibrational harmonic frequencies (cm-1): 21.5578 47.1408 58.3231 71.3733 109.5408 143.4385 161.1995 198.6627 241.1673 257.5033 314.9682 386.3720 412.2682 444.2473 528.4049 569.4305 646.0673 726.3728 810.5399 820.5475 872.4050 928.9469 948.3675 991.3631 1001.5978 1018.9686 1083.5724 1086.5878 1129.1317 1133.9618 1158.5285 1244.0320 1255.4660 1290.0624 1292.9702 1344.4763 1376.6101 1397.2985 1423.0038 1432.3408 1478.4108 1487.5952 1495.2536 1528.1471 1549.4830 1768.0704 3068.6903 3096.1541 3102.3625 3138.6931 3148.3981 3159.1001 3162.8616 3170.3537 Zero-point correction (Hartree): 0.147471 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------------------- TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.mmmu 1.287e+43 0.26 0.26 8.328e+42 26.8 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.pmmd 8.221e+42 0.00 0.00 8.221e+42 26.5 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.ptmd 9.943e+42 0.27 0.27 6.317e+42 20.4 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.mmmd 2.031e+43 1.15 1.15 2.913e+42 9.39 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.pppd 9.463e+42 0.77 0.77 2.568e+42 8.28 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.mmtd 1.461e+43 1.24 1.24 1.797e+42 5.79 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.pmmd 6.808e+42 1.79 1.79 3.291e+41 1.06 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.pptu 3.912e+42 1.52 1.52 2.993e+41 0.965 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.mmpd 4.092e+42 1.89 1.89 1.670e+41 0.538 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.mpmd 2.084e+43 3.33 3.33 7.535e+40 0.243 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.mpmd 5.902e+42 3.47 3.47 1.685e+40 0.0543 Total 3.103e+43 100 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.mmpd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08585997 Electronic state : 2-A Cartesian coordinates (Angs): O -1.871932 -1.513409 -1.034322 H -0.967113 -0.809172 -1.235662 C 0.148442 -0.048759 -1.007483 O -2.688144 -0.809028 -0.179806 C -0.296917 1.076840 -0.126219 C -1.988741 -0.540427 1.036023 C -1.325703 0.810199 0.911004 O 0.914404 -1.033310 -0.384277 H 0.513260 0.231950 -1.992255 C -0.159359 2.452943 -0.714537 H -1.927690 1.662245 1.208867 H -1.262552 -1.330444 1.223692 H -2.744920 -0.534560 1.818737 H -0.716991 2.520884 -1.648763 H -0.544200 3.197138 -0.020860 H 0.890743 2.661529 -0.915833 N 2.178915 -0.568986 0.061616 O 2.504209 0.522484 -0.299062 O 2.751438 -1.362598 0.725732 O 0.045115 0.930679 1.238991 Rotational constants (GHz): 1.4263100 0.7548800 0.6298700 Vibrational harmonic frequencies (cm-1): i1988.1587 60.0814 84.6527 107.0795 121.3510 178.8307 206.8289 222.1574 288.9726 319.4792 331.3516 402.8817 466.9813 475.7427 505.8472 597.5954 622.4494 637.5648 721.2604 794.5811 818.2486 829.9789 875.1923 932.9244 957.7570 964.6505 999.6815 1071.7277 1095.8599 1105.9159 1122.8011 1134.3783 1153.2892 1208.7418 1260.6975 1284.2165 1341.0467 1365.8946 1380.3494 1410.9245 1419.9231 1473.9717 1486.0201 1488.5847 1490.4459 1505.0053 1790.2069 3070.8452 3094.9680 3142.7400 3145.4947 3147.6104 3161.3577 3163.3611 Zero-point correction (Hartree): 0.141339 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.mmtd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08689437 Electronic state : 2-A Cartesian coordinates (Angs): O -0.861353 -1.967225 0.428735 H -0.130149 -1.089775 0.182079 C 0.302776 0.056055 -0.366806 O -1.865458 -1.740068 -0.491658 C -0.775955 1.070804 -0.144665 C -2.737451 -0.752990 0.024731 C -2.178869 0.653691 0.049865 O 1.456148 0.501986 0.281014 H 0.473192 -0.251707 -1.396508 C -0.471383 2.443965 -0.692549 H -2.916811 1.406192 -0.217186 H -3.054299 -1.035699 1.030359 H -3.595326 -0.779265 -0.646561 H -1.305098 3.112574 -0.488628 H 0.423513 2.843343 -0.217759 H -0.304693 2.399515 -1.768620 N 2.608288 -0.261697 0.029439 O 3.559403 0.152937 0.604350 O 2.491500 -1.195445 -0.704001 O -1.365622 1.047508 1.143223 Rotational constants (GHz): 1.4897300 0.6511800 0.5048000 Vibrational harmonic frequencies (cm-1): i1985.8034 45.9928 46.7222 80.5147 131.0802 177.4695 193.9472 230.8038 238.3368 293.1586 325.9380 369.2062 443.0844 472.8636 500.0396 584.0942 661.6537 688.0311 747.2462 801.1722 808.6408 829.0655 909.9233 921.7906 934.8517 975.3160 1020.1345 1043.4213 1090.5725 1119.4162 1138.6109 1147.1938 1162.8389 1191.1533 1261.1580 1320.1337 1334.4190 1378.2955 1404.6478 1408.5339 1414.9788 1469.0126 1479.4483 1494.3899 1519.6394 1582.0792 1787.6091 3072.4697 3076.7412 3124.4940 3138.2236 3139.5903 3148.0101 3159.3148 Zero-point correction (Hartree): 0.141332 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.mpmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08335473 Electronic state : 2-A Cartesian coordinates (Angs): O -1.319692 -1.875998 0.030814 H -0.391793 -1.242003 -0.277832 C 0.183387 -0.172001 -0.876897 O -2.343042 -1.207613 -0.612501 C -0.362968 1.018776 -0.135444 C -2.760917 -0.118599 0.191086 C -1.766561 1.014692 0.325025 O 1.570709 -0.245076 -1.003177 H -0.207651 -0.293504 -1.883916 C 0.326980 2.320695 -0.463392 H -2.242074 1.990466 0.395004 H -3.024388 -0.480757 1.186881 H -3.656597 0.248376 -0.309418 H -0.172812 3.137966 0.052101 H 1.366223 2.288172 -0.135968 H 0.315099 2.507964 -1.536663 N 2.276878 -0.489935 0.199017 O 3.447982 -0.350361 0.067242 O 1.631616 -0.807870 1.146075 O -0.693033 0.848352 1.230851 Rotational constants (GHz): 1.6079400 0.7026200 0.5911200 Vibrational harmonic frequencies (cm-1): i2012.8619 17.1889 59.1746 85.6427 135.2744 172.3413 212.1244 230.8584 267.1069 322.4896 323.7403 375.7100 435.8292 472.3444 499.9549 596.8779 637.8087 692.5021 744.2837 787.9875 810.0226 819.7285 880.3598 915.1517 934.9410 961.4291 1013.6948 1033.1767 1078.6720 1123.2240 1127.2726 1135.7968 1155.1528 1157.5456 1263.2195 1318.5203 1341.8509 1371.8539 1403.3334 1411.5413 1416.2559 1468.9997 1477.5798 1487.7386 1517.3435 1598.2849 1793.9208 3070.0248 3073.2931 3121.4322 3136.8946 3141.0043 3156.6245 3159.9017 Zero-point correction (Hartree): 0.141121 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.pmmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08597162 Electronic state : 2-A Cartesian coordinates (Angs): O -1.026652 -1.899004 0.819731 H -0.312400 -1.004457 0.976493 C 0.245448 0.229730 1.077543 O -1.490854 -1.726485 -0.464163 C -0.471280 1.127783 0.109430 C -2.399542 -0.639010 -0.483481 C -1.726270 0.717420 -0.565228 O 1.635027 0.151417 0.967734 H 0.043053 0.471375 2.117763 C 0.367208 2.219673 -0.509762 H -1.948972 1.272003 -1.471808 H -3.042468 -0.688487 0.396034 H -2.994617 -0.798140 -1.381224 H -0.285513 2.901901 -1.049712 H 0.896327 2.776269 0.263120 H 1.096706 1.810403 -1.207004 N 2.108082 -0.432523 -0.222880 O 3.292718 -0.451476 -0.279260 O 1.286809 -0.814948 -0.998925 O -1.734807 1.534648 0.598069 Rotational constants (GHz): 1.4111400 0.8041900 0.6247200 Vibrational harmonic frequencies (cm-1): i1943.3584 43.5028 60.9669 103.1115 115.7084 178.7305 231.7883 237.7835 283.7109 344.7836 361.7531 384.3544 437.1810 461.5843 497.0342 522.2780 637.4900 646.7216 726.6231 792.5246 809.4612 832.5173 889.4843 920.0095 967.5937 1017.5008 1026.7850 1071.5478 1097.5946 1105.1294 1127.7223 1135.4211 1153.6540 1157.1591 1274.1665 1313.4069 1331.3113 1370.0218 1401.4558 1410.7404 1413.8850 1470.5125 1474.7532 1479.8502 1492.8778 1505.0840 1786.5549 3074.6143 3085.0560 3135.1709 3148.9252 3151.3972 3157.5189 3163.1199 Zero-point correction (Hartree): 0.141291 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.a.pptu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08661415 Electronic state : 2-A Cartesian coordinates (Angs): O -1.904455 -1.256584 1.209748 H -0.918488 -0.667306 1.407342 C 0.183366 0.040440 1.076501 O -1.846144 -1.494958 -0.142100 C -0.316528 1.113062 0.149344 C -2.335865 -0.360886 -0.832789 C -1.476999 0.873302 -0.742992 O 0.906942 -0.992083 0.489908 H 0.604910 0.390561 2.016084 C -0.006079 2.519337 0.587744 H -2.018745 1.767933 -1.041825 H -3.336564 -0.122354 -0.466737 H -2.398037 -0.682212 -1.873098 H -0.404221 3.230896 -0.132564 H -0.453686 2.718441 1.561922 H 1.071831 2.652666 0.662845 N 2.113090 -0.575343 -0.124127 O 2.628887 -1.431838 -0.754748 O 2.460957 0.548774 0.088841 O -0.149437 0.830095 -1.228140 Rotational constants (GHz): 1.3707400 0.8140000 0.6532100 Vibrational harmonic frequencies (cm-1): i2017.8317 56.6878 87.6094 102.8666 117.4092 192.3921 206.4179 246.9651 267.4212 314.3361 332.0600 399.6266 466.5578 477.9803 510.8286 626.0060 650.7736 701.4948 745.0549 781.3417 808.6958 833.3979 877.1443 914.6714 941.4923 980.4170 1001.0759 1039.3919 1080.3219 1089.9005 1128.7486 1142.3034 1152.8107 1176.4536 1255.0165 1318.1185 1351.4974 1367.9514 1403.9942 1413.6696 1420.5730 1465.2437 1480.0258 1492.9519 1509.9679 1550.1081 1788.7104 3070.8386 3071.4563 3125.9190 3130.5811 3135.6929 3145.9418 3162.5520 Zero-point correction (Hartree): 0.141500 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.mmmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08710722 Electronic state : 2-A Cartesian coordinates (Angs): O 0.618104 -1.988341 0.712251 H 0.018570 -0.979936 0.686751 C -0.316105 0.302138 0.570774 O 1.403376 -1.899301 -0.417419 C 0.906471 1.080537 0.186672 C 2.505595 -1.064075 -0.144935 C 2.189619 0.412383 -0.120825 O -1.276671 0.451134 -0.428135 H -0.698339 0.518432 1.566378 C 0.907021 2.506753 0.678870 H 3.076268 1.014421 0.071006 H 3.197488 -1.247136 -0.968511 H 2.976331 -1.362665 0.793937 H 1.802128 3.017520 0.329076 H 0.032885 3.030907 0.291437 H 0.878809 2.540867 1.767585 N -2.525178 -0.115269 -0.123824 O -2.638153 -0.640587 0.942822 O -3.310691 0.020618 -1.001452 O 1.358596 0.912484 -1.144846 Rotational constants (GHz): 1.3879300 0.6841900 0.5395900 Vibrational harmonic frequencies (cm-1): i2004.8049 25.4609 52.9662 81.6925 140.1767 163.2792 198.4876 237.2422 239.0568 300.5049 312.2757 398.4344 469.3773 472.5564 507.0032 570.9411 662.0974 701.3838 746.4319 808.7026 816.2576 835.9368 917.2328 941.8013 956.8053 991.1042 1033.7695 1048.7122 1105.8240 1122.6494 1143.0212 1154.1465 1166.3984 1179.1672 1251.5055 1319.7147 1336.5720 1372.9320 1403.4261 1413.8473 1417.2581 1466.3079 1479.7596 1492.6570 1496.1428 1520.8794 1787.1100 3066.6717 3070.6123 3117.1099 3125.2569 3133.0228 3140.1096 3155.4601 Zero-point correction (Hartree): 0.141400 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.mmmu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08858830 Electronic state : 2-A Cartesian coordinates (Angs): O 0.404533 -1.935421 0.727034 H 0.018791 -0.846753 0.881589 C -0.244966 0.441630 0.603086 O 0.839591 -1.899172 -0.582602 C 1.038372 1.041651 0.118321 C 2.119873 -1.298532 -0.620859 C 2.134667 0.198650 -0.401831 O -1.169249 0.460693 -0.438240 H -0.627171 0.845986 1.539013 C 0.943735 2.489878 -0.290835 H 2.839947 0.716444 -1.046262 H 2.481361 -1.508349 -1.627004 H 2.772303 -1.782704 0.108402 H 1.928596 2.858714 -0.569834 H 0.263295 2.603382 -1.133195 H 0.570097 3.087439 0.541275 N -2.459662 0.024875 -0.085718 O -2.634642 -0.282713 1.053108 O -3.206699 0.035167 -1.006564 O 2.144006 0.697953 0.929608 Rotational constants (GHz): 1.4110900 0.7075200 0.5608200 Vibrational harmonic frequencies (cm-1): i1951.2078 40.0625 57.7535 75.3102 140.2828 162.6798 177.8449 225.9900 259.3997 300.2011 386.0751 400.2151 411.8331 456.5966 504.7157 602.9074 666.8247 685.8448 723.4881 806.3604 810.0719 834.5732 912.6302 919.6349 981.2255 1004.4413 1030.7006 1043.6491 1092.6838 1101.9979 1139.3445 1145.6722 1160.0927 1164.6051 1259.2732 1320.3406 1335.9256 1377.7993 1404.5400 1412.2106 1414.6163 1467.8283 1480.3949 1490.1653 1518.0747 1544.5949 1791.1135 3069.4365 3075.6552 3128.6183 3129.6236 3141.9994 3143.3942 3162.1849 Zero-point correction (Hartree): 0.141459 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.mpmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08328477 Electronic state : 2-A Cartesian coordinates (Angs): O 1.201209 -1.598365 1.194725 H 0.326361 -0.845919 1.174911 C -0.279324 0.373208 1.098063 O 1.550518 -1.703309 -0.132851 C 0.496867 1.208800 0.121257 C 2.384667 -0.621616 -0.476044 C 1.699078 0.719164 -0.579060 O -1.647224 0.321183 0.837866 H -0.174876 0.700725 2.129807 C 0.306559 2.693109 0.323094 H 2.397744 1.498351 -0.879786 H 2.772558 -0.883249 -1.461560 H 3.216099 -0.550909 0.229437 H 0.838072 3.241236 -0.452730 H -0.753313 2.941128 0.264026 H 0.681318 3.001363 1.298791 N -2.035267 -0.562489 -0.217553 O -1.295927 -1.455935 -0.463023 O -3.095542 -0.278173 -0.664291 O 0.448944 0.789439 -1.235413 Rotational constants (GHz): 1.2912100 0.8669100 0.6582600 Vibrational harmonic frequencies (cm-1): i1999.1165 42.3944 67.7712 106.4133 134.8756 198.9308 223.4266 239.6064 271.0939 280.1416 302.1242 395.7745 454.1824 480.8207 500.9557 559.9938 626.6062 710.6499 732.4478 785.5062 824.0125 827.7014 863.2484 922.4817 954.8955 985.7268 1014.0632 1045.6419 1101.5208 1110.6785 1128.9655 1153.5384 1174.3197 1210.3273 1251.8695 1320.2857 1343.6188 1374.3837 1404.4640 1413.1634 1419.0257 1465.4861 1469.7890 1480.9996 1494.7457 1526.5313 1807.2484 3064.3684 3066.9837 3114.5902 3122.3175 3141.4164 3146.6859 3153.3729 Zero-point correction (Hartree): 0.141274 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.pmmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.12254683 E(CCSD/Aug-CC-pVTZ) (Hartree): -699.99707540 T1 diagnostic: 0.019743 E(MP2/Aug-CC-pVTZ) (Hartree): -699.97995733 E(MP3/Aug-CC-pVTZ) (Hartree): -699.97437056 E(PMP2/Aug-CC-pVTZ) (Hartree): -699.98780772 E(PMP3/Aug-CC-pVTZ) (Hartree): -699.97887580 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.48214784 E(UHF/Aug-CC-pVTZ) (Hartree): -697.47102215 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08888171 Electronic state : 2-A Cartesian coordinates (Angs): O -1.039763 -1.991655 0.102549 H -0.262119 -1.201258 0.489787 C 0.215644 -0.043298 0.951613 O -2.237339 -1.362120 0.362121 C -0.401665 1.051673 0.122230 C -2.493806 -0.428566 -0.668252 C -1.679190 0.837110 -0.588767 O 1.611389 -0.078659 1.004521 H -0.135616 -0.067078 1.979687 C 0.527076 2.144750 -0.345346 H -1.852905 1.488045 -1.443600 H -3.547146 -0.170443 -0.548820 H -2.344218 -0.904771 -1.638699 H -0.068302 2.940937 -0.786621 H 1.088623 2.552786 0.494236 H 1.228485 1.782012 -1.094842 N 2.240588 -0.450668 -0.197302 O 3.422950 -0.400067 -0.127133 O 1.531273 -0.759900 -1.107505 O -1.638420 1.512954 0.653087 Rotational constants (GHz): 1.5540000 0.7276200 0.5861400 Vibrational harmonic frequencies (cm-1): i2054.0940 27.8347 67.3536 106.1026 147.6237 182.8033 225.7032 252.1445 291.6047 297.2333 327.4108 383.8097 424.7503 472.4267 495.2890 602.0558 648.0522 687.5907 749.0488 781.1386 812.1362 822.2090 889.8021 916.4807 943.5284 962.0489 987.3032 1043.6103 1084.2861 1114.3986 1126.6550 1144.4102 1165.7083 1174.6500 1272.3551 1312.6502 1320.9347 1362.4151 1403.0145 1407.1705 1417.3866 1465.3095 1484.7586 1493.5000 1515.0212 1569.4951 1784.0354 3074.4528 3077.3172 3119.8546 3128.6891 3152.3299 3161.4878 3162.7676 Zero-point correction (Hartree): 0.141342 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.pppd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08756400 Electronic state : 2-A Cartesian coordinates (Angs): O -1.707232 -1.871114 -0.545551 H -0.645061 -1.366801 -0.418424 C 0.202045 -0.476726 0.093359 O -2.420450 -1.273741 0.467474 C -0.402378 0.873034 -0.165389 C -2.917932 -0.029391 0.007750 C -1.874678 1.042553 -0.167611 O 1.410568 -0.729716 -0.554041 H 0.175426 -0.793547 1.132661 C 0.447254 1.845131 -0.940750 H -2.245587 1.886745 -0.745014 H -3.626181 0.282674 0.776328 H -3.447298 -0.180479 -0.934430 H -0.091932 2.782557 -1.055014 H 1.375569 2.047477 -0.406562 H 0.689846 1.447135 -1.924572 N 2.565804 -0.348415 0.179865 O 2.383268 0.166818 1.240642 O 3.571004 -0.603547 -0.391379 O -1.096067 1.411993 0.951832 Rotational constants (GHz): 1.7349300 0.6052700 0.5172400 Vibrational harmonic frequencies (cm-1): i2067.7075 37.9756 67.5229 73.3622 137.7767 193.5595 216.9674 251.5097 283.2660 299.3316 342.9424 392.3410 422.4159 466.6350 485.1700 602.1646 661.4342 707.0443 713.3469 775.5640 800.4679 821.9190 872.1770 909.0156 944.7288 959.5567 989.9723 1040.6299 1082.8748 1119.7228 1125.6610 1145.1833 1165.9472 1181.7733 1284.4125 1314.3501 1318.2742 1366.4956 1404.1816 1410.8272 1419.5990 1465.5604 1476.8229 1496.6291 1513.8765 1577.0146 1788.5745 3075.2581 3076.1101 3123.8102 3131.5094 3148.8289 3156.4437 3165.0959 Zero-point correction (Hartree): 0.141255 TS.isoprene1NO3-23epoxy-4-OOZ.1-6Hshift.b.ptmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08885757 Electronic state : 2-A Cartesian coordinates (Angs): O -0.802404 -1.867706 -0.833187 H -0.035362 -0.992036 -0.517239 C 0.289122 0.049366 0.220232 O -1.720573 -1.791016 0.189944 C -0.800642 1.065593 0.035090 C -2.692679 -0.816665 -0.141838 C -2.201105 0.606714 -0.100212 O 1.521397 0.594105 -0.141560 H 0.287206 -0.443750 1.190700 C -0.407879 2.397338 -0.547130 H -2.864545 1.289520 -0.626307 H -3.480050 -0.946241 0.601791 H -3.091335 -1.032255 -1.134496 H -1.288698 3.031472 -0.613838 H 0.332187 2.885227 0.084828 H 0.022919 2.272769 -1.539369 N 2.622341 -0.249847 0.081608 O 2.399193 -1.319388 0.558139 O 3.646556 0.249750 -0.250503 O -1.714120 1.118024 1.125394 Rotational constants (GHz): 1.5115200 0.6485600 0.4978500 Vibrational harmonic frequencies (cm-1): i2064.0713 42.3405 53.0029 90.0712 133.3758 202.6577 229.1397 248.2391 254.3850 293.4804 310.1637 395.3715 425.5308 469.8231 486.8328 596.0130 678.4544 698.6521 736.3172 807.2921 808.7132 828.2895 915.1909 916.8014 950.7357 958.1898 994.8233 1042.3962 1087.3880 1125.3473 1135.8956 1150.8610 1178.2986 1224.2902 1281.9770 1312.5261 1319.3036 1365.5505 1405.6723 1406.7275 1423.4655 1467.1130 1478.7589 1493.9871 1514.6685 1624.0374 1788.6424 3075.3734 3079.6037 3124.4193 3131.6643 3137.1518 3153.5519 3166.6223 Zero-point correction (Hartree): 0.141746 ################################################################################# anti-1-NO3-isoprene-2,3-epoxide-4-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-OO.mpppmm 1.190e+45 1.57 1.57 8.369e+43 8.5 isoprene1NO3-23epoxy-4-OO.mtpttm 1.241e+44 0.34 0.34 6.972e+43 7.08 isoprene1NO3-23epoxy-4-OO.mtpttt 1.991e+44 0.66 0.66 6.479e+43 6.58 isoprene1NO3-23epoxy-4-OO.mtptmp 7.122e+43 0.08 0.08 6.251e+43 6.35 isoprene1NO3-23epoxy-4-OO.mppmmp 5.187e+43 0.00 0.00 5.187e+43 5.27 isoprene1NO3-23epoxy-4-OO.mptpmp 1.162e+44 0.55 0.55 4.556e+43 4.63 isoprene1NO3-23epoxy-4-OO.mttttp 1.794e+44 0.84 0.84 4.373e+43 4.44 isoprene1NO3-23epoxy-4-OO.mpttmm 2.911e+44 1.13 1.13 4.314e+43 4.38 isoprene1NO3-23epoxy-4-OO.mtptpm 2.239e+44 1.04 1.04 3.877e+43 3.94 isoprene1NO3-23epoxy-4-OO.mtttmm 4.362e+44 1.47 1.47 3.645e+43 3.7 isoprene1NO3-23epoxy-4-OO.mmptmm 8.307e+43 0.73 0.73 2.434e+43 2.47 isoprene1NO3-23epoxy-4-OO.mttttt 2.231e+44 1.32 1.32 2.421e+43 2.46 isoprene1NO3-23epoxy-4-OO.mptttm 1.346e+44 1.03 1.03 2.361e+43 2.4 isoprene1NO3-23epoxy-4-OO.mmptmt 1.127e+44 0.98 0.98 2.149e+43 2.18 isoprene1NO3-23epoxy-4-OO.mmpttm 9.205e+43 0.89 0.89 2.050e+43 2.08 isoprene1NO3-23epoxy-4-OO.mtptmt 1.481e+44 1.21 1.21 1.921e+43 1.95 isoprene1NO3-23epoxy-4-OO.mttmmp 1.157e+44 1.07 1.07 1.889e+43 1.92 isoprene1NO3-23epoxy-4-OO.mpttmt 2.328e+44 1.56 1.56 1.685e+43 1.71 isoprene1NO3-23epoxy-4-OO.mttttm 2.807e+44 1.69 1.69 1.610e+43 1.64 isoprene1NO3-23epoxy-4-OO.mptttt 2.264e+44 1.59 1.59 1.550e+43 1.58 isoprene1NO3-23epoxy-4-OO.mtptmm 9.295e+43 1.11 1.11 1.430e+43 1.45 isoprene1NO3-23epoxy-4-OO.mtmmmp 7.754e+43 1.00 1.00 1.424e+43 1.45 isoprene1NO3-23epoxy-4-OO.mmttmp 9.122e+43 1.13 1.13 1.344e+43 1.37 isoprene1NO3-23epoxy-4-OO.mmpttt 1.071e+44 1.28 1.28 1.239e+43 1.26 isoprene1NO3-23epoxy-4-OO.mmmttm 8.928e+43 1.20 1.20 1.177e+43 1.2 isoprene1NO3-23epoxy-4-OO.mtttmt 2.499e+44 1.86 1.86 1.084e+43 1.1 isoprene1NO3-23epoxy-4-OO.mmmmtt 1.255e+44 1.48 1.48 1.026e+43 1.04 isoprene1NO3-23epoxy-4-OO.mpptmm 6.918e+43 1.13 1.13 1.020e+43 1.04 isoprene1NO3-23epoxy-4-OO.mtmttm 1.086e+44 1.47 1.47 9.062e+42 0.921 isoprene1NO3-23epoxy-4-OO.mmmtmm 1.631e+44 1.71 1.71 9.025e+42 0.917 isoprene1NO3-23epoxy-4-OO.mtmttt 2.010e+44 1.94 1.94 7.565e+42 0.769 isoprene1NO3-23epoxy-4-OO.mpmpmp 8.573e+43 1.44 1.44 7.531e+42 0.765 isoprene1NO3-23epoxy-4-OO.mmpptm 1.761e+44 1.87 1.87 7.484e+42 0.76 isoprene1NO3-23epoxy-4-OO.mtmtmm 2.807e+44 2.17 2.17 7.173e+42 0.729 isoprene1NO3-23epoxy-4-OO.mmmttt 1.736e+44 1.91 1.91 6.892e+42 0.7 isoprene1NO3-23epoxy-4-OO.mppttm 7.315e+43 1.41 1.41 6.729e+42 0.684 isoprene1NO3-23epoxy-4-OO.mmtttm 1.474e+44 1.89 1.89 6.090e+42 0.619 isoprene1NO3-23epoxy-4-OO.mmttmm 1.494e+44 1.91 1.91 5.971e+42 0.607 isoprene1NO3-23epoxy-4-OO.mpmtmm 1.763e+44 2.03 2.03 5.768e+42 0.586 isoprene1NO3-23epoxy-4-OO.mppttt 1.446e+44 1.92 1.92 5.623e+42 0.571 isoprene1NO3-23epoxy-4-OO.mpttpt 1.752e+44 2.04 2.04 5.613e+42 0.57 isoprene1NO3-23epoxy-4-OO.mpptmt 1.886e+44 2.12 2.12 5.279e+42 0.537 isoprene1NO3-23epoxy-4-OO.mtmptm 2.320e+44 2.26 2.26 5.118e+42 0.52 isoprene1NO3-23epoxy-4-OO.mpmtmt 4.117e+44 2.62 2.62 4.960e+42 0.504 isoprene1NO3-23epoxy-4-OO.mmmtmt 1.381e+44 1.99 1.99 4.824e+42 0.49 isoprene1NO3-23epoxy-4-OO.mmttmt 1.544e+44 2.11 2.11 4.360e+42 0.443 isoprene1NO3-23epoxy-4-OO.mmtttt 1.789e+44 2.22 2.22 4.186e+42 0.425 isoprene1NO3-23epoxy-4-OO.mtmtmt 2.183e+44 2.45 2.45 3.468e+42 0.352 isoprene1NO3-23epoxy-4-OO.mpmttm 8.203e+43 2.02 2.02 2.699e+42 0.274 isoprene1NO3-23epoxy-4-OO.mtptpp 1.660e+44 2.45 2.45 2.641e+42 0.268 isoprene1NO3-23epoxy-4-OO.mtptpt 2.058e+44 2.65 2.65 2.337e+42 0.237 isoprene1NO3-23epoxy-4-OO.mpptpt 1.246e+44 2.39 2.39 2.209e+42 0.224 isoprene1NO3-23epoxy-4-OO.mpmmpm 4.751e+44 3.25 3.25 1.963e+42 0.199 isoprene1NO3-23epoxy-4-OO.mmtmtm 1.993e+44 2.76 2.76 1.880e+42 0.191 isoprene1NO3-23epoxy-4-OO.mpmttt 1.265e+44 2.59 2.59 1.586e+42 0.161 isoprene1NO3-23epoxy-4-OO.mmptpm 2.576e+44 3.06 3.06 1.476e+42 0.15 isoprene1NO3-23epoxy-4-OO.mmptpt 1.717e+44 3.06 3.06 9.870e+41 0.1 isoprene1NO3-23epoxy-4-OO.mtttpm 2.685e+44 3.35 3.35 9.386e+41 0.0954 isoprene1NO3-23epoxy-4-OO.mtttpt 3.236e+44 3.58 3.58 7.630e+41 0.0775 isoprene1NO3-23epoxy-4-OO.mpmmtm 1.258e+44 3.08 3.08 6.971e+41 0.0708 isoprene1NO3-23epoxy-4-OO.mmmtpm 1.286e+44 3.11 3.11 6.775e+41 0.0689 isoprene1NO3-23epoxy-4-OO.mmmtpt 1.063e+44 3.31 3.31 3.976e+41 0.0404 isoprene1NO3-23epoxy-4-OO.mpttpm 2.510e+44 3.92 3.92 3.377e+41 0.0343 isoprene1NO3-23epoxy-4-OO.mptppt 2.626e+44 4.01 4.01 3.017e+41 0.0307 isoprene1NO3-23epoxy-4-OO.mmttpt 1.561e+44 3.91 3.91 2.117e+41 0.0215 isoprene1NO3-23epoxy-4-OO.mmttpm 1.325e+44 3.82 3.82 2.076e+41 0.0211 isoprene1NO3-23epoxy-4-OO.mtmtpm 1.697e+44 4.18 4.18 1.468e+41 0.0149 isoprene1NO3-23epoxy-4-OO.mtmtpt 2.043e+44 4.41 4.41 1.198e+41 0.0122 isoprene1NO3-23epoxy-4-OO.mppppt 1.779e+44 4.48 4.48 9.194e+40 0.00934 isoprene1NO3-23epoxy-4-OO.mpmppt 4.262e+44 5.02 5.02 8.905e+40 0.00905 isoprene1NO3-23epoxy-4-OO.mpptpm 1.326e+44 4.46 4.46 7.150e+40 0.00727 isoprene1NO3-23epoxy-4-OO.mpmtpm 2.987e+44 5.02 5.02 6.241e+40 0.00634 isoprene1NO3-23epoxy-4-OO.mpmmpp 1.440e+44 4.99 4.99 3.157e+40 0.00321 isoprene1NO3-23epoxy-4-OO.mpmtpt 1.395e+44 5.08 5.08 2.604e+40 0.00265 Total 9.840e+44 100 isoprene1NO3-23epoxy-4-OO.mmmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13096449 Electronic state : 2-A Cartesian coordinates (Angs): C -1.992010 -0.095510 0.411237 C -0.704202 0.103350 -0.321019 C 0.150506 1.273362 -0.086829 O -0.633258 1.160599 -1.264949 C -0.219189 2.375842 0.870280 C 1.644492 1.187027 -0.320793 O 2.095940 -0.084630 -0.787579 N 2.158712 -1.055239 0.202626 O 1.865736 -0.729066 1.319579 O 2.501769 -2.116378 -0.206634 O -2.782947 -1.019433 -0.366249 H -1.826365 -0.546763 1.389962 H -2.561624 0.825045 0.507994 H -0.244636 -0.819330 -0.662402 H 0.095545 2.117261 1.881459 H -1.288767 2.562532 0.861790 H 0.284025 3.300479 0.582876 H 1.915795 1.857529 -1.134977 H 2.189920 1.463390 0.578391 O -3.916299 -1.265830 0.213240 Rotational constants (GHz): 1.3204700 0.5849900 0.4735700 Vibrational harmonic frequencies (cm-1): 36.4073 42.8048 69.4522 83.0599 98.4964 120.4637 191.2050 197.4435 253.4270 297.0133 350.8679 389.4955 423.3677 471.6802 531.7820 563.2132 668.1514 718.3517 756.5781 822.6881 863.6210 921.0997 927.2816 959.7587 990.7302 1024.1194 1070.8948 1101.6129 1145.2544 1150.5680 1157.9123 1250.7355 1261.5407 1291.6789 1325.0886 1334.4814 1378.6461 1392.8051 1418.4488 1437.3802 1478.1467 1479.5799 1484.6882 1502.3637 1552.5903 1765.3137 3067.6670 3092.5099 3105.8703 3130.7024 3151.3386 3161.7743 3165.0902 3181.4434 Zero-point correction (Hartree): 0.147645 isoprene1NO3-23epoxy-4-OO.mmmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13100592 Electronic state : 2-A Cartesian coordinates (Angs): C 2.164761 0.536794 -0.638773 C 0.857988 -0.184445 -0.830952 C 0.433876 -1.260896 0.073418 O 0.937493 -1.543453 -1.227901 C 1.264731 -1.721013 1.240232 C -1.040823 -1.564879 0.242590 O -1.904488 -0.691782 -0.484384 N -2.040459 0.567668 0.095378 O -2.703567 1.307188 -0.556932 O -1.495144 0.754876 1.144632 O 2.059483 1.452705 0.467161 H 2.964782 -0.149106 -0.376584 H 2.438276 1.110513 -1.522507 H 0.097046 0.386836 -1.350088 H 1.054366 -1.099560 2.110525 H 2.325900 -1.673383 1.015452 H 1.020634 -2.755731 1.486287 H -1.257640 -2.541298 -0.188047 H -1.313321 -1.560012 1.295074 O 1.214970 2.404802 0.200319 Rotational constants (GHz): 1.1842300 0.8379400 0.6142900 Vibrational harmonic frequencies (cm-1): 19.4746 33.5326 64.3030 88.1661 98.0208 141.3550 181.1415 232.8861 271.0329 344.7476 360.8754 391.7399 461.2612 467.2450 512.0117 614.2673 662.5774 717.4066 735.8275 820.6878 834.9994 918.1265 948.4132 973.2654 988.8888 993.3605 1072.8241 1106.4771 1139.8308 1154.1091 1165.6809 1233.8800 1260.9944 1299.6081 1323.6522 1341.1922 1376.6268 1390.0531 1419.1744 1437.5157 1478.9200 1481.4649 1488.7789 1511.5393 1542.1835 1770.6583 3068.7178 3108.4004 3110.0500 3133.6675 3164.0116 3168.1354 3176.5788 3188.3451 Zero-point correction (Hartree): 0.148055 isoprene1NO3-23epoxy-4-OO.mmmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13036502 Electronic state : 2-A Cartesian coordinates (Angs): C -2.000658 -0.303048 -0.893141 C -0.585340 0.202867 -0.899764 C -0.137045 1.198337 0.084058 O -0.405001 1.563893 -1.261369 C -1.053569 1.759026 1.137791 C 1.323154 1.293529 0.468778 O 2.183171 0.442752 -0.288792 N 2.182951 -0.882233 0.132139 O 1.521175 -1.161149 1.090466 O 2.862710 -1.582738 -0.546978 O -2.189798 -1.033392 0.338643 H -2.711993 0.519897 -0.916913 H -2.202805 -0.986706 -1.714858 H 0.149407 -0.465139 -1.334267 H -1.042107 1.118791 2.019147 H -2.073360 1.834978 0.771822 H -0.721954 2.757833 1.426197 H 1.688446 2.291033 0.227788 H 1.453286 1.103866 1.531266 O -3.359609 -1.592264 0.377844 Rotational constants (GHz): 1.3454400 0.6420400 0.5319900 Vibrational harmonic frequencies (cm-1): 24.0737 55.8349 69.4937 70.6208 88.8867 119.9035 192.1218 231.6428 266.0415 322.1558 351.8727 395.9855 413.8137 463.9168 538.4992 586.0053 669.2243 714.0535 740.8712 821.5044 837.9450 921.1736 943.7266 980.5800 989.7461 1022.1237 1071.2728 1102.0376 1133.3545 1148.0181 1165.6183 1233.9530 1259.1107 1288.2144 1325.8918 1342.2282 1378.3659 1394.1353 1420.3913 1438.3611 1476.1587 1479.1633 1493.9241 1512.2165 1541.8586 1767.0002 3070.4387 3105.5653 3106.3282 3137.6619 3158.2226 3163.4171 3173.7926 3179.3087 Zero-point correction (Hartree): 0.147848 isoprene1NO3-23epoxy-4-OO.mmmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12856573 Electronic state : 2-A Cartesian coordinates (Angs): C -1.661264 -1.388896 0.175817 C -0.556586 -0.532344 -0.384971 C -0.275711 0.874508 -0.071231 O -0.869044 0.487164 -1.308388 C -1.101760 1.740764 0.844694 C 1.136917 1.404293 -0.208028 O 2.077319 0.467286 -0.738495 N 2.526002 -0.466466 0.181551 O 3.275947 -1.260780 -0.288550 O 2.119932 -0.381007 1.307118 O -2.802215 -0.645597 0.613761 H -2.000243 -2.099108 -0.577207 H -1.297023 -1.918890 1.055628 H 0.279516 -1.157036 -0.692482 H -0.873910 1.516815 1.886805 H -2.161600 1.597206 0.671330 H -0.861419 2.790189 0.663610 H 1.143078 2.202912 -0.948855 H 1.495728 1.786228 0.744626 O -3.633902 -0.422441 -0.361945 Rotational constants (GHz): 1.8998000 0.5455700 0.5013500 Vibrational harmonic frequencies (cm-1): 26.2871 42.5267 69.4924 74.1435 88.5234 148.6772 184.2905 235.5438 246.9581 301.2960 363.1746 386.1184 453.1156 506.1855 518.7566 664.1876 670.0407 720.6502 736.6281 812.4035 824.3581 914.0221 928.2416 957.9329 988.3537 1015.5652 1041.4586 1093.3875 1131.0784 1154.5579 1177.5459 1249.8185 1255.1294 1322.9151 1336.5352 1339.0381 1382.0041 1400.5530 1421.6456 1431.8608 1469.3265 1478.4775 1482.5646 1504.2580 1551.1058 1761.2239 3067.0584 3090.1053 3104.6403 3125.6700 3128.7732 3149.6653 3162.0433 3201.7187 Zero-point correction (Hartree): 0.147834 isoprene1NO3-23epoxy-4-OO.mmmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12815787 Electronic state : 2-A Cartesian coordinates (Angs): C -1.763843 -1.130512 -0.283761 C -0.536326 -0.327526 -0.596766 C -0.159822 0.998088 -0.087543 O -0.644414 0.819078 -1.416707 C -0.993887 1.843583 0.838751 C 1.303707 1.383448 -0.018037 O 2.202111 0.422682 -0.576664 N 2.468943 -0.654157 0.254904 O 1.958873 -0.660596 1.340351 O 3.188695 -1.459249 -0.242872 O -2.840422 -0.309937 0.196166 H -2.116457 -1.637062 -1.182255 H -1.537626 -1.871495 0.483579 H 0.269892 -0.994427 -0.893598 H -0.889196 1.495989 1.866415 H -2.039423 1.814463 0.557138 H -0.647979 2.878059 0.793178 H 1.464527 2.261246 -0.642810 H 1.592017 1.606292 1.006274 O -3.924509 -1.009034 0.338712 Rotational constants (GHz): 1.7305800 0.5312500 0.4770200 Vibrational harmonic frequencies (cm-1): 35.2683 49.8329 68.5736 77.2934 92.6144 129.5773 190.8409 214.5870 235.4822 303.3571 358.3569 381.0920 431.0605 455.9195 516.1900 663.3959 696.3110 718.4581 731.9397 814.8773 823.6185 918.4267 927.1962 956.4082 988.1316 1003.8539 1069.6413 1097.8412 1138.8026 1153.3453 1172.8860 1253.1823 1278.9205 1292.7326 1328.3665 1349.7519 1382.4428 1410.1488 1421.9959 1433.2871 1477.9350 1483.8243 1484.7783 1502.3653 1555.4454 1762.6289 3067.3205 3081.2589 3106.0640 3129.7949 3131.0991 3134.9666 3163.3852 3207.5189 Zero-point correction (Hartree): 0.147749 isoprene1NO3-23epoxy-4-OO.mmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13166176 Electronic state : 2-A Cartesian coordinates (Angs): C -2.089996 0.062412 0.559309 C -0.839242 0.194493 -0.254455 C 0.064701 1.341859 -0.115624 O -0.796196 1.215877 -1.238583 C -0.209905 2.489273 0.820372 C 1.537426 1.195668 -0.439440 O 1.925469 -0.116914 -0.845405 N 2.014762 -1.023053 0.203266 O 1.787427 -0.615541 1.308838 O 2.311882 -2.116903 -0.150629 O -3.018446 -0.826810 -0.096498 H -1.874099 -0.354929 1.542463 H -2.623130 1.005002 0.641876 H -0.436799 -0.758453 -0.583779 H 0.168245 2.259729 1.816717 H -1.272429 2.705774 0.878340 H 0.294711 3.388498 0.463245 H 1.771555 1.801664 -1.313493 H 2.148131 1.514810 0.401827 O -2.592315 -2.052578 -0.064100 Rotational constants (GHz): 1.1816900 0.7069700 0.5235700 Vibrational harmonic frequencies (cm-1): 33.2169 40.5708 69.4140 87.7352 106.1548 154.3879 195.5002 209.1855 261.3077 296.7689 352.6658 404.2804 447.9755 488.1649 517.6811 586.2703 665.7240 719.5727 761.2968 822.1322 856.1657 922.3740 928.7624 961.8235 966.2193 999.6053 1082.7818 1105.8794 1141.7129 1152.3147 1153.9849 1241.5714 1260.4546 1309.6885 1323.4073 1328.7239 1379.1770 1391.3250 1418.1826 1436.0384 1470.0860 1480.9199 1483.7816 1502.4780 1547.6470 1767.0166 3067.8613 3100.5545 3105.8152 3130.7930 3158.1987 3161.2123 3172.8545 3187.2933 Zero-point correction (Hartree): 0.147891 isoprene1NO3-23epoxy-4-OO.mmmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13028700 Electronic state : 2-A Cartesian coordinates (Angs): C -1.960739 -0.127921 0.796282 C -0.805146 0.038687 -0.147405 C 0.021908 1.251186 -0.138738 O -0.912584 1.003620 -1.178278 C -0.270524 2.416270 0.769810 C 1.471800 1.193833 -0.573435 O 1.931789 -0.114816 -0.916875 N 2.151644 -0.934089 0.179967 O 1.971973 -0.463635 1.269697 O 2.496443 -2.031265 -0.118116 O -2.711526 -1.315521 0.479067 H -1.614481 -0.291044 1.816413 H -2.639455 0.720776 0.747922 H -0.360241 -0.900157 -0.464437 H 0.210314 2.266778 1.736898 H -1.339692 2.542292 0.914498 H 0.119625 3.337394 0.333981 H 1.588908 1.745193 -1.505112 H 2.119168 1.619676 0.189535 O -3.262276 -1.220211 -0.694063 Rotational constants (GHz): 1.3028700 0.6398300 0.5197600 Vibrational harmonic frequencies (cm-1): 26.2951 34.5312 68.1246 73.9403 94.7427 151.1809 185.4171 217.0470 252.7356 303.0134 352.7117 392.0950 456.9526 478.6385 518.0722 564.2885 666.1587 719.2139 755.3217 823.0880 879.4294 922.5560 927.2742 952.1225 990.0507 1005.8173 1084.1738 1101.6508 1132.5882 1141.6302 1155.8966 1245.6651 1257.0217 1295.7114 1324.7696 1338.5460 1378.9003 1391.5784 1417.6225 1436.2665 1470.8770 1480.2995 1483.0059 1500.3674 1545.5659 1763.7704 3067.3008 3098.5872 3107.2809 3130.4142 3148.9969 3162.2218 3162.8576 3176.1838 Zero-point correction (Hartree): 0.147649 isoprene1NO3-23epoxy-4-OO.mmpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13027499 Electronic state : 2-A Cartesian coordinates (Angs): C -2.487250 0.329168 0.202555 C -1.008545 0.108551 0.338640 C -0.035390 1.167363 0.041362 O -0.235521 0.089212 -0.852346 C -0.435077 2.537781 -0.432517 C 1.299701 1.145900 0.760297 O 1.728624 -0.183810 1.019126 N 2.345115 -0.813270 -0.071844 O 2.696236 -0.126128 -0.982342 O 2.466012 -1.982345 0.091592 O -3.210744 -0.898691 0.412544 H -2.867257 0.997846 0.974287 H -2.739380 0.702202 -0.788071 H -0.730610 -0.655248 1.058937 H -0.489023 3.231684 0.407381 H -1.398844 2.521307 -0.933874 H 0.308014 2.911897 -1.137176 H 2.054713 1.684439 0.191073 H 1.209227 1.595368 1.748175 O -2.915016 -1.776887 -0.498555 Rotational constants (GHz): 1.4481600 0.5993800 0.4801400 Vibrational harmonic frequencies (cm-1): 22.8976 42.5205 63.3535 74.1019 116.1580 144.3602 160.0688 205.7419 256.0922 305.5165 345.6260 407.2755 433.2484 485.0309 534.4418 571.2682 676.2259 689.3953 745.6993 814.7791 884.6855 910.5826 924.4077 946.3155 994.0527 1004.3572 1085.0372 1107.9027 1121.1374 1141.4074 1168.5815 1244.3324 1254.3890 1296.6398 1312.3850 1345.2397 1381.7043 1392.4577 1421.2399 1434.4673 1473.3777 1479.2221 1489.7240 1497.6983 1547.2756 1784.9770 3069.0155 3095.7521 3103.7698 3132.2451 3151.6338 3154.6418 3159.9073 3172.8506 Zero-point correction (Hartree): 0.147573 isoprene1NO3-23epoxy-4-OO.mmptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13254896 Electronic state : 2-A Cartesian coordinates (Angs): C -2.238027 -0.740108 -0.929089 C -0.845768 -0.611405 -0.368986 C -0.289179 0.701419 -0.019069 O 0.107831 0.036527 -1.204962 C -1.054433 1.985613 -0.170491 C 0.776197 0.754358 1.059336 O 1.619879 -0.389616 1.012355 N 2.617816 -0.325750 0.033807 O 2.850678 0.738843 -0.453856 O 3.135963 -1.377760 -0.154509 O -3.218304 -0.219994 -0.005596 H -2.351626 -0.144727 -1.831371 H -2.499638 -1.777266 -1.130228 H -0.454383 -1.477623 0.149982 H -1.540390 2.247635 0.769695 H -1.817739 1.906818 -0.939275 H -0.368862 2.787795 -0.444790 H 1.366588 1.664736 0.981078 H 0.315771 0.706004 2.044870 O -3.129442 -0.809548 1.148216 Rotational constants (GHz): 2.0044500 0.5269500 0.5011200 Vibrational harmonic frequencies (cm-1): 30.1755 46.9622 62.1818 87.7337 108.3304 146.4332 190.2574 211.1365 268.5646 335.0516 348.6395 407.6593 428.2095 481.3609 524.4537 640.4859 682.3512 697.4354 748.5112 813.7263 828.5602 911.8924 939.0996 960.8290 973.2474 998.9225 1066.7443 1100.4589 1135.6739 1152.7406 1160.0636 1242.4717 1258.5579 1298.0051 1312.0853 1350.1059 1381.0695 1395.9503 1423.2421 1435.4498 1474.4272 1489.2905 1492.1880 1501.7417 1541.4217 1780.7481 3071.8274 3107.1819 3107.7690 3137.2730 3159.0301 3168.0357 3174.6119 3185.2994 Zero-point correction (Hartree): 0.148025 isoprene1NO3-23epoxy-4-OO.mmptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13192144 Electronic state : 2-A Cartesian coordinates (Angs): C -2.186048 -0.837383 -0.533096 C -0.762441 -0.633316 -0.102904 C -0.176446 0.712850 -0.025020 O 0.130195 -0.153666 -1.101692 C -0.944090 1.965328 -0.340734 C 0.969488 0.935272 0.943137 O 1.787565 -0.222636 1.054773 N 2.717513 -0.371245 0.018389 O 2.940250 0.579087 -0.668388 O 3.196555 -1.457600 -0.006886 O -3.025434 -0.277703 0.502515 H -2.396166 -0.315830 -1.464598 H -2.447232 -1.888560 -0.634135 H -0.335991 -1.403055 0.530421 H -1.335640 2.407179 0.575738 H -1.777484 1.767829 -1.008500 H -0.281848 2.686602 -0.820291 H 1.566879 1.795081 0.647374 H 0.588107 1.091978 1.950854 O -4.279881 -0.517358 0.275442 Rotational constants (GHz): 2.2500200 0.4694700 0.4384800 Vibrational harmonic frequencies (cm-1): 32.7163 55.2072 63.0740 75.4685 96.4765 117.0026 164.9869 218.4641 277.7703 333.2123 341.4358 411.7738 422.5228 445.2604 548.2531 586.4877 677.3262 691.7810 742.5255 815.0015 839.4708 910.9991 940.9231 981.3173 992.6166 1019.3052 1066.5385 1101.8653 1125.9632 1156.9704 1169.8244 1232.4792 1259.0722 1288.4371 1311.7357 1346.7838 1378.8524 1395.1293 1422.9649 1437.1052 1474.5763 1489.3345 1494.1985 1510.7462 1543.2306 1782.8305 3072.5426 3105.0103 3107.1599 3137.6311 3157.5430 3158.5619 3172.2217 3177.4993 Zero-point correction (Hartree): 0.147803 isoprene1NO3-23epoxy-4-OO.mmptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12849207 Electronic state : 2-A Cartesian coordinates (Angs): C 2.183925 -0.922293 -0.880658 C 0.757022 -0.481357 -0.694678 C 0.261802 0.808190 -0.190406 O 0.247435 -0.360065 0.619549 C 1.116673 1.964057 0.253504 C -1.119178 1.247947 -0.643695 O -1.964398 0.135204 -0.911188 N -2.567500 -0.419746 0.225604 O -3.019305 -1.498104 0.014645 O -2.592993 0.239201 1.219241 O 3.126170 -0.203315 -0.078256 H 2.279899 -1.978389 -0.631620 H 2.487400 -0.752947 -1.913451 H 0.096337 -1.023115 -1.368650 H 1.406444 2.574738 -0.602302 H 2.011808 1.624104 0.760059 H 0.545798 2.590042 0.940256 H -1.577438 1.899088 0.097334 H -1.059165 1.775523 -1.594591 O 3.275584 -0.746681 1.094675 Rotational constants (GHz): 1.9439300 0.5336100 0.4964600 Vibrational harmonic frequencies (cm-1): 16.1892 47.2076 61.4064 70.1625 98.6512 108.0576 185.4259 219.1716 243.7662 316.9188 363.9092 403.7429 424.9158 511.5687 530.4851 661.0068 683.9059 687.7363 736.1802 805.0060 820.2202 904.8200 919.6171 948.1603 991.3963 1012.0260 1040.3233 1100.6684 1122.9742 1160.3073 1178.9643 1249.5539 1254.6070 1313.0980 1335.5525 1349.1571 1385.0304 1400.1898 1424.9587 1429.3652 1469.7166 1478.5548 1486.6495 1502.2988 1549.2018 1783.4882 3071.5301 3090.6679 3106.1014 3124.9612 3129.8611 3149.3795 3158.3549 3207.4805 Zero-point correction (Hartree): 0.147681 isoprene1NO3-23epoxy-4-OO.mmptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12845398 Electronic state : 2-A Cartesian coordinates (Angs): C -2.149705 -1.011751 0.459225 C -0.722262 -0.554450 0.454294 C -0.174120 0.780804 0.168328 O -0.099876 -0.268899 -0.787315 C -0.973104 2.003125 -0.190110 C 1.165744 1.125601 0.795363 O 1.980725 -0.028352 0.963170 N 2.667615 -0.423262 -0.192692 O 3.096612 -1.527687 -0.106816 O 2.772792 0.371617 -1.075709 O -3.017543 -0.106800 -0.242657 H -2.229355 -1.982998 -0.029445 H -2.513709 -1.094277 1.483579 H -0.119357 -1.189397 1.099790 H -1.313883 2.513774 0.711186 H -1.835049 1.746051 -0.793428 H -0.341763 2.690907 -0.753806 H 1.687810 1.872146 0.201135 H 1.026851 1.506423 1.806166 O -4.221983 -0.584852 -0.313040 Rotational constants (GHz): 2.1718800 0.4822000 0.4416500 Vibrational harmonic frequencies (cm-1): 32.9297 44.4064 59.7266 66.6447 100.8790 112.9999 177.5471 204.7236 229.5502 319.5057 355.6038 404.9716 419.7434 440.1202 533.7291 671.0951 681.1068 704.8848 730.4432 809.2553 823.0697 907.0806 918.5722 948.3317 989.1420 1008.2110 1068.1280 1101.5465 1128.2862 1162.6443 1177.9585 1253.5953 1281.7840 1292.2240 1314.6192 1357.7119 1385.8049 1411.0801 1424.8632 1431.5110 1479.5440 1485.3795 1488.4702 1503.2869 1552.0250 1782.6949 3071.3808 3084.0948 3106.9819 3130.1043 3130.4211 3137.3268 3159.1695 3209.5862 Zero-point correction (Hartree): 0.147640 isoprene1NO3-23epoxy-4-OO.mmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13202950 Electronic state : 2-A Cartesian coordinates (Angs): C -2.464380 0.351783 -0.120999 C -1.013244 0.083991 0.137393 C -0.001529 1.147830 0.132264 O -0.120430 0.252086 -0.957417 C -0.317580 2.594931 -0.127288 C 1.248103 0.950857 0.970506 O 1.642288 -0.413627 1.003392 N 2.361720 -0.831221 -0.124590 O 2.802242 0.012715 -0.845043 O 2.463512 -2.012004 -0.183661 O -3.138225 -0.868286 -0.494979 H -2.963936 0.738327 0.766791 H -2.604841 1.016146 -0.969097 H -0.823364 -0.801121 0.736832 H -0.433326 3.134012 0.813780 H -1.227238 2.710703 -0.709356 H 0.501841 3.050911 -0.683464 H 2.062370 1.572759 0.604266 H 1.050209 1.197267 2.012654 O -3.249633 -1.667985 0.521267 Rotational constants (GHz): 1.4556300 0.5803700 0.4700800 Vibrational harmonic frequencies (cm-1): 31.1846 50.7013 63.2201 96.5625 110.1596 147.0803 170.2570 197.8293 260.9770 308.0879 348.6847 408.0505 430.9010 489.9656 528.3602 590.6859 678.6023 689.5706 749.4799 814.4347 866.5856 908.1091 928.1793 956.4708 965.6737 1004.7420 1082.7491 1105.8350 1134.2781 1150.9425 1165.7126 1243.2593 1259.2091 1309.0810 1311.7726 1334.5816 1381.5919 1392.1407 1423.3517 1433.6784 1470.4880 1479.3566 1487.7213 1497.9183 1547.8771 1783.9851 3069.9755 3097.3163 3104.7526 3133.0895 3155.3443 3159.7780 3169.2263 3181.4722 Zero-point correction (Hartree): 0.147764 isoprene1NO3-23epoxy-4-OO.mmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13122662 Electronic state : 2-A Cartesian coordinates (Angs): C -2.373224 0.193444 0.160097 C -0.897624 0.013349 0.311242 C 0.058183 1.104941 0.081160 O -0.110411 0.073453 -0.872333 C -0.346271 2.495096 -0.325170 C 1.383015 1.061638 0.819671 O 1.830865 -0.273713 1.006735 N 2.471685 -0.827931 -0.110882 O 2.606428 -2.003138 -0.016557 O 2.825483 -0.082445 -0.973056 O -2.948428 -1.120705 -0.004007 H -2.820939 0.635163 1.050768 H -2.629125 0.775949 -0.721407 H -0.604202 -0.779809 0.992387 H -0.416487 3.142408 0.549802 H -1.301149 2.501811 -0.842194 H 0.406270 2.909299 -0.996595 H 2.136925 1.644790 0.294868 H 1.269238 1.450710 1.830435 O -4.239787 -1.055405 -0.098767 Rotational constants (GHz): 1.6320100 0.5103100 0.4303400 Vibrational harmonic frequencies (cm-1): 41.8754 49.2623 63.2596 83.7396 109.3209 126.1068 157.0517 197.5661 253.9802 299.9101 344.0584 406.5954 424.0268 445.4689 552.9205 565.5535 676.8915 689.0848 747.1683 814.7821 872.6399 907.1275 924.7577 955.0229 993.2143 1022.5584 1067.9963 1105.7633 1137.9286 1151.9016 1165.6121 1252.7990 1261.6446 1290.6605 1311.1527 1342.7241 1380.8255 1395.0136 1423.0482 1435.8575 1477.3674 1482.4871 1485.7106 1498.8691 1552.8635 1785.1947 3070.9256 3090.6464 3104.9349 3133.5746 3151.8269 3155.7432 3162.9226 3179.9783 Zero-point correction (Hartree): 0.147580 isoprene1NO3-23epoxy-4-OO.mmtmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12870570 Electronic state : 2-A Cartesian coordinates (Angs): C 2.578926 0.124419 -0.597767 C 1.164821 -0.054160 -0.122590 C 0.279502 1.097254 0.098143 O 0.849104 0.395763 1.186037 C 0.742176 2.517393 -0.107447 C -1.218678 0.965768 -0.029772 O -1.547070 -0.423872 -0.056621 N -2.905545 -0.682733 -0.072740 O -3.645761 0.260171 -0.080369 O -3.159554 -1.843748 -0.083122 O 3.276935 -1.135371 -0.607767 H 2.615141 0.458516 -1.634151 H 3.129041 0.807453 0.046098 H 0.720389 -1.007429 -0.386749 H 0.614577 2.818839 -1.147234 H 1.787572 2.625484 0.167602 H 0.159195 3.195262 0.517373 H -1.696737 1.440309 0.827508 H -1.570753 1.445617 -0.943009 O 3.388836 -1.616562 0.594135 Rotational constants (GHz): 1.6443600 0.4642900 0.3870800 Vibrational harmonic frequencies (cm-1): 30.1387 45.0153 65.5964 77.2248 100.1932 148.2298 162.8147 210.1168 226.1197 261.3068 289.0879 359.5391 441.0631 480.1766 527.0414 570.7788 642.0258 734.8395 792.3384 820.2318 885.0863 926.0369 959.3974 961.5431 995.8832 1009.1552 1088.4946 1106.8093 1124.7234 1142.9059 1158.6718 1245.1842 1249.8566 1297.8144 1299.6214 1345.6902 1378.0305 1392.3149 1420.7538 1442.8019 1471.9020 1481.1356 1499.2555 1507.6436 1545.7753 1766.4349 3069.1930 3083.4127 3097.2922 3131.2927 3136.6994 3157.6078 3172.8695 3176.4459 Zero-point correction (Hartree): 0.147424 isoprene1NO3-23epoxy-4-OO.mmttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13047640 Electronic state : 2-A Cartesian coordinates (Angs): C 2.607591 -0.497026 0.783074 C 1.114298 -0.288354 0.790869 C 0.515029 0.872161 0.118837 O 0.645702 0.836330 1.528073 C 1.340019 1.897294 -0.614063 C -0.903972 0.813965 -0.391968 O -1.563580 -0.284398 0.239952 N -2.902112 -0.400055 -0.082505 O -3.356131 0.401887 -0.849042 O -3.436505 -1.312708 0.461018 O 3.107571 -0.619073 -0.564740 H 3.123648 0.362470 1.202796 H 2.890596 -1.401438 1.318275 H 0.509150 -1.176843 0.909081 H 1.487201 1.597624 -1.650972 H 2.313048 2.017585 -0.146650 H 0.833207 2.862961 -0.597494 H -1.419049 1.742351 -0.144304 H -0.913006 0.678667 -1.473230 O 2.534469 -1.605942 -1.185318 Rotational constants (GHz): 1.7439100 0.4763600 0.4474200 Vibrational harmonic frequencies (cm-1): 30.8097 42.5635 51.7178 97.3382 120.4224 144.7323 172.3184 189.9110 245.8983 264.1481 341.5743 354.1253 431.1685 479.5150 511.7697 634.2391 653.8557 739.7568 793.9006 820.1701 830.0940 946.5979 961.3688 963.3984 979.4424 1001.9265 1067.4846 1114.1102 1134.8069 1148.9281 1155.6668 1241.1622 1254.4725 1296.2279 1301.1790 1353.7300 1376.4620 1394.1223 1423.1172 1443.6479 1475.8715 1491.8866 1504.1885 1507.3646 1540.6382 1763.9973 3073.4852 3086.2885 3107.9594 3137.3403 3142.6481 3169.3866 3178.9289 3202.6748 Zero-point correction (Hartree): 0.147832 isoprene1NO3-23epoxy-4-OO.mmttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13178399 Electronic state : 2-A Cartesian coordinates (Angs): C 2.590459 -0.608342 0.720730 C 1.106289 -0.375435 0.719793 C 0.493046 0.867264 0.233394 O 0.637350 0.613941 1.623610 C 1.281461 2.016165 -0.334263 C -0.932024 0.866336 -0.264511 O -1.562864 -0.340185 0.170005 N -2.904390 -0.423108 -0.149862 O -3.413922 -1.428247 0.230043 O -3.384658 0.492543 -0.756071 O 2.969449 -1.342898 -0.460095 H 3.159257 0.316796 0.749886 H 2.881198 -1.250116 1.550372 H 0.510806 -1.281279 0.697222 H 1.476150 1.855661 -1.393382 H 2.230025 2.129059 0.181432 H 0.721877 2.944693 -0.212670 H -1.462341 1.725060 0.147204 H -0.952201 0.922785 -1.352665 O 2.820966 -0.619757 -1.528645 Rotational constants (GHz): 1.7143800 0.4702300 0.4440200 Vibrational harmonic frequencies (cm-1): 37.9373 45.0493 77.2534 94.2314 111.4326 143.6132 163.5261 185.6491 263.8233 289.0227 343.2604 355.6174 426.5923 458.6822 525.8098 596.6541 636.8075 731.1586 791.2773 820.6398 846.4235 954.1482 961.4375 968.8567 994.5099 1022.2781 1059.2887 1110.4839 1141.2075 1150.2548 1172.9585 1239.9577 1253.2559 1287.6824 1299.6258 1351.8053 1375.7336 1393.2388 1423.7855 1443.3041 1475.9540 1485.9703 1505.7111 1511.6074 1549.2569 1763.9260 3073.9727 3086.1148 3112.5296 3138.2304 3144.3167 3165.6547 3176.8580 3186.2812 Zero-point correction (Hartree): 0.147909 isoprene1NO3-23epoxy-4-OO.mmttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12999526 Electronic state : 2-A Cartesian coordinates (Angs): C 2.474359 -0.642551 0.614089 C 0.983977 -0.459115 0.666507 C 0.366354 0.810387 0.254213 O 0.501770 0.477404 1.622783 C 1.174627 1.979234 -0.244593 C -1.054506 0.843629 -0.254085 O -1.690629 -0.383023 0.109670 N -3.031771 -0.443568 -0.219554 O -3.545163 -1.467202 0.100486 O -3.506619 0.506710 -0.774425 O 2.858744 -0.609352 -0.779073 H 2.991811 0.162487 1.131487 H 2.791093 -1.601571 1.018347 H 0.388424 -1.360158 0.593752 H 1.315879 1.911882 -1.322499 H 2.149867 2.009052 0.232272 H 0.657644 2.912330 -0.017010 H -1.584066 1.680595 0.201353 H -1.068810 0.960318 -1.337466 O 4.120858 -0.869472 -0.926959 Rotational constants (GHz): 1.9805800 0.4154100 0.3938100 Vibrational harmonic frequencies (cm-1): 37.2136 44.1756 65.0356 88.6460 110.1151 121.0244 166.0078 170.8047 257.6550 264.2472 337.4370 361.9106 413.0893 439.9227 545.5870 592.3166 635.9597 734.9428 793.6126 820.4286 841.5709 949.2027 960.3449 986.1795 994.7940 1020.6224 1069.6831 1109.5279 1128.7579 1149.4736 1167.9661 1232.7564 1256.0363 1288.2617 1298.3901 1353.2500 1376.1573 1395.0587 1424.4833 1444.8516 1476.9262 1493.2328 1507.2808 1511.3499 1543.2519 1765.1451 3073.9562 3086.6728 3105.5125 3138.0471 3143.3761 3160.5843 3179.7558 3191.1259 Zero-point correction (Hartree): 0.147679 isoprene1NO3-23epoxy-4-OO.mmttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12729673 Electronic state : 2-A Cartesian coordinates (Angs): C 2.312570 -1.182507 -0.618966 C 0.946872 -0.766692 -0.141984 C 0.433611 0.603490 0.011301 O 0.821659 -0.173693 1.135400 C 1.221821 1.861436 -0.263102 C -1.051798 0.865643 -0.083773 O -1.746336 -0.382964 -0.032817 N -3.123157 -0.264904 -0.012004 O -3.582943 0.840843 -0.056302 O -3.681061 -1.313940 0.042617 O 3.305108 -0.157630 -0.505488 H 2.659321 -2.042085 -0.046707 H 2.268161 -1.431646 -1.678807 H 0.216875 -1.547538 -0.336818 H 1.341918 2.020434 -1.334253 H 2.201512 1.808856 0.197472 H 0.691793 2.720724 0.150804 H -1.358505 1.489756 0.755640 H -1.288789 1.380712 -1.014757 O 3.877492 -0.166755 0.662913 Rotational constants (GHz): 2.6067300 0.4181500 0.3844300 Vibrational harmonic frequencies (cm-1): 29.9224 49.3253 62.8634 81.4165 106.7622 143.3157 160.5132 223.2396 229.3578 275.4009 315.0685 360.6135 433.8438 509.4506 521.6004 631.2314 678.2191 734.8032 785.6843 812.7120 820.9276 916.7891 960.2137 966.3168 992.8290 1014.9795 1041.8927 1103.2387 1128.7065 1156.2189 1173.8172 1246.5250 1253.8361 1298.9801 1334.9126 1353.2629 1378.1414 1401.3800 1423.8380 1437.6630 1469.3440 1481.0419 1502.4440 1508.8217 1547.7893 1764.0131 3070.7968 3084.1569 3092.0018 3132.3332 3138.1674 3144.1358 3150.8983 3200.9907 Zero-point correction (Hartree): 0.147709 isoprene1NO3-23epoxy-4-OO.mmttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12705948 Electronic state : 2-A Cartesian coordinates (Angs): C 2.322229 -1.109882 -0.247977 C 0.919783 -0.697242 0.084685 C 0.355477 0.660835 0.140627 O 0.670344 -0.058430 1.324706 C 1.122799 1.933121 -0.117785 C -1.124516 0.867647 -0.087312 O -1.782896 -0.400033 -0.032986 N -3.160233 -0.327602 -0.126422 O -3.647669 0.758976 -0.259195 O -3.688725 -1.391294 -0.065863 O 3.253604 -0.022081 -0.130863 H 2.649468 -1.893974 0.435084 H 2.371390 -1.481635 -1.271674 H 0.226026 -1.503272 -0.135644 H 1.281098 2.080283 -1.185717 H 2.084957 1.905820 0.379462 H 0.555598 2.783845 0.263196 H -1.517551 1.517862 0.694263 H -1.299446 1.332290 -1.057651 O 4.469774 -0.433999 -0.319524 Rotational constants (GHz): 2.6227200 0.3934100 0.3605200 Vibrational harmonic frequencies (cm-1): 35.6515 53.1166 64.7612 72.4901 94.8494 136.5240 162.0859 196.9336 232.8155 266.5070 304.5988 356.8858 416.5347 448.4749 524.4315 635.0827 694.8690 730.0322 786.8897 818.4496 821.8969 921.1032 960.1016 962.9800 989.8425 1011.9125 1070.3193 1106.8519 1132.8360 1153.9633 1176.2034 1250.0745 1278.9770 1292.4837 1305.4146 1365.1754 1380.6160 1412.2216 1424.1963 1441.6210 1482.1425 1485.4421 1501.5827 1507.7745 1552.0485 1764.1395 3070.9872 3083.8243 3086.3298 3132.4221 3136.5815 3140.2323 3151.6765 3206.3411 Zero-point correction (Hartree): 0.147608 isoprene1NO3-23epoxy-4-OO.mmtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13027772 Electronic state : 2-A Cartesian coordinates (Angs): C 2.634391 0.147062 -0.321516 C 1.191076 0.015099 0.060729 C 0.273851 1.162232 0.052829 O 0.780631 0.644577 1.268368 C 0.711026 2.554761 -0.324961 C -1.208759 0.964997 -0.153150 O -1.509176 -0.418900 0.028071 N -2.857751 -0.717163 -0.044467 O -3.610960 0.189170 -0.265122 O -3.090655 -1.870461 0.122366 O 3.392132 -0.958849 0.212222 H 2.761829 0.135818 -1.403521 H 3.090243 1.030433 0.116345 H 0.782841 -0.977756 -0.090938 H 0.652333 2.699078 -1.403647 H 1.728325 2.744651 0.004113 H 0.062889 3.290592 0.152759 H -1.756340 1.559020 0.578958 H -1.501896 1.278857 -1.155013 O 3.109844 -2.061221 -0.412326 Rotational constants (GHz): 1.5218400 0.4808300 0.3872300 Vibrational harmonic frequencies (cm-1): 35.7092 53.4505 59.1504 78.1717 117.4546 145.3685 161.0037 202.0270 225.4308 258.5292 298.8424 359.4663 440.7062 485.0291 522.0832 591.1462 645.5343 738.1637 793.0988 820.1659 864.0223 931.4465 959.4655 965.5485 968.4999 1009.2285 1083.6615 1115.3942 1135.9685 1151.4080 1156.0804 1241.7345 1255.6297 1299.6844 1311.9011 1338.1474 1377.8961 1393.1513 1422.3210 1442.7105 1470.0818 1481.0181 1500.4945 1507.1619 1547.1859 1766.1418 3071.5016 3084.5938 3100.7094 3133.0377 3138.1637 3169.4453 3178.3529 3187.2714 Zero-point correction (Hartree): 0.147602 isoprene1NO3-23epoxy-4-OO.mmtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12955169 Electronic state : 2-A Cartesian coordinates (Angs): C 2.503792 -0.000726 -0.386355 C 1.067597 -0.109558 0.014821 C 0.186795 1.064701 0.083830 O 0.692640 0.465151 1.260617 C 0.661597 2.462014 -0.224165 C -1.303761 0.923383 -0.111525 O -1.642764 -0.460434 -0.016168 N -3.001141 -0.714662 -0.080287 O -3.264399 -1.869888 0.012107 O -3.730913 0.225448 -0.222898 O 3.170736 -1.184049 0.102590 H 2.619150 0.013576 -1.470498 H 2.995575 0.860724 0.058027 H 0.617583 -1.076906 -0.178429 H 0.605336 2.662550 -1.293945 H 1.683878 2.606666 0.111856 H 0.033961 3.189684 0.291920 H -1.822946 1.483870 0.666150 H -1.601489 1.310272 -1.086126 O 4.422303 -1.187065 -0.235821 Rotational constants (GHz): 1.8216900 0.4143900 0.3544300 Vibrational harmonic frequencies (cm-1): 40.0409 52.6183 67.1070 80.0223 85.2836 141.0619 161.0758 179.2661 230.2790 252.8567 297.0765 356.5724 412.3113 457.0898 550.0272 565.4805 642.2850 735.9523 792.7889 820.2010 871.3165 927.1957 959.2271 966.5405 997.5345 1023.7983 1070.7055 1112.2811 1139.3715 1152.0208 1157.1771 1248.0713 1260.0749 1291.4184 1300.1206 1345.3798 1377.3774 1395.7669 1422.0787 1442.5369 1478.6090 1483.8981 1500.3003 1507.7347 1552.4807 1766.5593 3071.5577 3084.6139 3092.1725 3133.2273 3138.2833 3159.5311 3175.8839 3182.5978 Zero-point correction (Hartree): 0.147413 isoprene1NO3-23epoxy-4-OO.mpmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12779861 Electronic state : 2-A Cartesian coordinates (Angs): C 2.687145 0.565648 0.025116 C 1.349513 0.015043 -0.384145 C 0.104738 0.756391 -0.136859 O 0.458464 -0.379610 0.639693 C 0.086267 2.079997 0.580525 C -1.040624 0.519283 -1.087620 O -2.293359 0.617077 -0.397336 N -2.812490 -0.588149 0.087013 O -2.306545 -1.605361 -0.277147 O -3.744669 -0.418302 0.804754 O 3.737231 -0.377194 -0.263137 H 2.955478 1.449564 -0.552253 H 2.710321 0.781870 1.091268 H 1.392497 -0.664029 -1.231664 H 0.186109 2.899878 -0.131685 H 0.891489 2.142897 1.307494 H -0.859888 2.200726 1.106508 H -1.092366 1.310450 -1.834526 H -0.959102 -0.447249 -1.575884 O 3.566461 -1.483514 0.396866 Rotational constants (GHz): 2.1087700 0.4455200 0.4007000 Vibrational harmonic frequencies (cm-1): 17.2684 35.1961 57.2528 63.6961 88.2177 140.7600 160.2725 206.0674 269.5231 281.9218 325.5312 391.0311 423.5730 484.2882 527.3464 589.7968 677.9822 686.7598 759.9694 813.1455 886.8631 912.1832 930.6088 953.3510 976.8249 1020.3106 1066.7804 1085.0527 1109.4484 1137.3253 1161.7836 1244.2702 1273.7491 1292.9468 1309.2251 1353.8041 1373.4797 1394.0598 1420.0132 1433.2894 1472.0142 1475.6747 1481.3175 1500.2507 1544.2266 1778.5447 3073.8388 3097.6703 3107.3520 3139.0080 3141.1933 3159.3302 3172.6027 3177.2746 Zero-point correction (Hartree): 0.147296 isoprene1NO3-23epoxy-4-OO.mpmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12528648 Electronic state : 2-A Cartesian coordinates (Angs): C 2.817992 0.796621 -0.004297 C 1.397238 0.944924 -0.497838 C 0.176547 0.454111 0.158897 O 0.725133 -0.189418 -0.986005 C 0.154722 -0.323703 1.445379 C -1.060247 1.288283 -0.117926 O -2.262965 0.770171 0.461311 N -2.756533 -0.372038 -0.155378 O -2.160202 -0.781495 -1.107482 O -3.736036 -0.796357 0.370315 O 3.083018 -0.483991 0.576601 H 3.513721 0.926401 -0.831617 H 3.028571 1.526822 0.776887 H 1.293694 1.831289 -1.124443 H -0.053856 0.342333 2.283013 H 1.095610 -0.834370 1.613720 H -0.638691 -1.070412 1.410377 H -0.979937 2.253547 0.380000 H -1.183290 1.429112 -1.190647 O 3.388852 -1.364145 -0.331606 Rotational constants (GHz): 2.3666100 0.4677200 0.4537000 Vibrational harmonic frequencies (cm-1): 25.8216 47.4025 58.6450 70.6825 103.2317 158.8228 169.2655 204.6230 256.2533 305.4979 358.2584 385.7772 391.0101 506.4328 524.1334 653.5139 684.7389 709.2913 763.0246 814.5169 823.0736 914.5990 931.4320 964.6941 979.6367 1006.3710 1039.1315 1079.1341 1127.5104 1142.2485 1181.5347 1245.0531 1275.9001 1307.1571 1332.2285 1358.8079 1375.5798 1398.0384 1414.2754 1433.6684 1473.2714 1475.2616 1477.6407 1505.8345 1544.9510 1769.6351 3076.4438 3086.6352 3096.4981 3098.9847 3134.8793 3148.1796 3155.9430 3204.1545 Zero-point correction (Hartree): 0.147555 isoprene1NO3-23epoxy-4-OO.mpmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12818830 Electronic state : 2-A Cartesian coordinates (Angs): C -2.618634 0.728439 -0.168697 C -1.439152 -0.021192 0.385836 C -0.054875 0.376861 0.092084 O -0.641086 -0.761355 -0.514192 C 0.274660 1.532098 -0.814349 C 0.955231 0.082668 1.182300 O 2.299204 0.450407 0.849048 N 2.902321 -0.361740 -0.102449 O 2.262549 -1.280560 -0.522600 O 4.006620 -0.013731 -0.376475 O -3.855300 0.114064 0.242143 H -2.680926 1.742297 0.225001 H -2.592252 0.740262 -1.256705 H -1.642985 -0.525671 1.327868 H 0.481286 2.429741 -0.231482 H -0.541355 1.732649 -1.503231 H 1.162045 1.304320 -1.404695 H 0.768101 0.712453 2.050611 H 0.902782 -0.967920 1.463070 O -3.931528 -1.112476 -0.179966 Rotational constants (GHz): 2.8434800 0.4088800 0.3932500 Vibrational harmonic frequencies (cm-1): 32.0741 47.5657 62.9943 69.8516 102.9077 147.6628 171.8567 204.6785 275.1108 286.7251 355.0438 377.1066 388.1580 487.1458 522.8542 586.5665 666.4720 709.6573 764.7575 822.7859 878.4372 919.1925 933.3770 958.0744 981.8126 1015.0728 1073.2903 1094.2168 1108.0401 1132.4780 1168.9662 1244.6451 1280.7355 1294.8765 1309.5328 1347.9507 1372.0212 1391.0820 1417.4659 1430.8885 1473.6382 1476.9175 1479.1925 1498.3425 1542.2064 1769.9095 3075.5875 3096.7733 3101.0866 3127.8602 3139.6267 3158.2101 3159.1351 3172.3075 Zero-point correction (Hartree): 0.147409 isoprene1NO3-23epoxy-4-OO.mpmpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13114130 Electronic state : 2-A Cartesian coordinates (Angs): C -2.743618 0.774566 0.319875 C -1.425153 0.834364 -0.395434 C -0.224338 0.110559 0.047279 O -0.376614 1.507450 0.269666 C -0.176273 -0.770213 1.261762 C 0.724849 -0.265646 -1.071100 O 1.939287 -0.883616 -0.628344 N 2.834235 -0.024476 -0.007177 O 3.814928 -0.575924 0.380273 O 2.527048 1.129429 0.065840 O -3.580054 -0.232937 -0.283158 H -2.631113 0.548247 1.376535 H -3.298279 1.702947 0.196901 H -1.511017 1.067247 -1.455140 H -0.324700 -1.810860 0.976873 H -0.937976 -0.492327 1.982965 H 0.796001 -0.679491 1.746347 H 0.284101 -1.057880 -1.674417 H 0.942461 0.603125 -1.689982 O -3.086086 -1.420834 -0.102293 Rotational constants (GHz): 2.4503300 0.4693600 0.4382400 Vibrational harmonic frequencies (cm-1): 31.9154 57.3616 64.1230 77.6432 99.7443 136.7315 163.6710 235.8996 309.7351 320.4057 360.2597 378.5061 388.5625 462.7758 528.6826 590.5130 656.6478 708.0235 769.5998 822.8242 839.5310 923.1191 953.6521 966.0818 979.7826 1017.2466 1068.1661 1089.5543 1123.6470 1141.0458 1177.5343 1238.1824 1281.4709 1284.2005 1307.5474 1352.5071 1377.7771 1391.5285 1416.5614 1433.9077 1467.6431 1474.9259 1487.0850 1508.5671 1545.5011 1767.9038 3080.6651 3099.1679 3114.3165 3119.0486 3145.8311 3158.4526 3173.3125 3187.3806 Zero-point correction (Hartree): 0.147754 isoprene1NO3-23epoxy-4-OO.mpmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12514808 Electronic state : 2-A Cartesian coordinates (Angs): C -2.570012 -0.892152 0.338761 C -1.082366 -0.818016 0.515835 C -0.196167 0.353768 0.406413 O -0.265072 -0.634823 -0.620059 C -0.625137 1.748877 0.039398 C 1.088401 0.285254 1.201054 O 2.178232 0.773583 0.409478 N 2.890971 -0.199223 -0.297760 O 3.641672 0.278078 -1.085359 O 2.703052 -1.346469 -0.024958 O -3.086453 0.231059 -0.391441 H -2.832351 -1.792015 -0.218015 H -3.063772 -0.914027 1.310590 H -0.745760 -1.619135 1.172367 H -1.029791 2.264066 0.910931 H -1.376099 1.734562 -0.741100 H 0.243365 2.303962 -0.314435 H 1.051781 0.965492 2.050794 H 1.306436 -0.721503 1.543153 O -4.356295 0.086919 -0.617503 Rotational constants (GHz): 2.5434800 0.4254700 0.4070100 Vibrational harmonic frequencies (cm-1): 23.7793 35.9415 58.1868 62.0088 67.2252 121.2675 178.4009 202.6349 257.2312 293.4895 323.6370 382.4148 424.8626 447.5352 542.3664 662.5575 680.7667 696.7378 758.5155 813.2564 839.5388 907.9361 923.4560 954.2627 987.6643 995.7569 1071.1048 1077.3238 1123.2442 1146.9133 1173.9064 1268.4008 1281.8604 1291.7091 1309.8736 1369.5024 1383.5312 1414.5239 1419.0116 1436.2248 1477.3380 1484.8456 1485.6707 1504.9486 1548.5921 1777.5815 3076.8110 3082.1925 3108.7651 3111.5853 3135.8426 3138.5198 3179.1308 3207.9129 Zero-point correction (Hartree): 0.147462 isoprene1NO3-23epoxy-4-OO.mpmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13024210 Electronic state : 2-A Cartesian coordinates (Angs): C -2.722957 0.802577 0.262990 C -1.436129 0.770985 -0.518649 C -0.223908 0.144827 0.029352 O -0.367921 1.555226 -0.018874 C -0.176753 -0.488096 1.392266 C 0.707164 -0.449827 -1.006143 O 1.913977 -0.997518 -0.461579 N 2.825177 -0.054311 -0.008576 O 3.802186 -0.541532 0.464564 O 2.532272 1.098309 -0.139077 O -3.211706 -0.534713 0.496226 H -2.569434 1.230333 1.249918 H -3.503663 1.348678 -0.263534 H -1.544792 0.800826 -1.597814 H -0.324748 -1.564677 1.313732 H -0.940197 -0.074917 2.044645 H 0.795165 -0.309921 1.852353 H 0.248421 -1.330685 -1.452592 H 0.934214 0.287109 -1.774490 O -3.388271 -1.165942 -0.625146 Rotational constants (GHz): 2.4128600 0.4700300 0.4459700 Vibrational harmonic frequencies (cm-1): 18.2959 43.4918 62.1683 78.6248 104.1452 140.0711 189.5515 202.2291 288.1394 333.8508 367.4970 375.3283 392.0498 479.9362 511.6675 641.3434 658.9760 711.9424 773.8324 821.8886 828.6518 919.8284 950.1197 963.7166 976.3329 992.2834 1071.6638 1094.7017 1122.4474 1136.6806 1167.3343 1240.8970 1284.3726 1297.3267 1308.2676 1353.7785 1378.3284 1392.3400 1415.8565 1433.3417 1470.4966 1476.3795 1492.9608 1503.7413 1537.7237 1768.0117 3078.6975 3099.9867 3107.5365 3143.4083 3153.0904 3158.9498 3174.2043 3182.3678 Zero-point correction (Hartree): 0.147787 isoprene1NO3-23epoxy-4-OO.mpmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12906632 Electronic state : 2-A Cartesian coordinates (Angs): C -2.545985 -0.729679 -0.442091 C -1.148067 -0.855431 0.090169 C -0.196562 0.264710 0.012183 O -0.106947 -0.847182 -0.869667 C -0.544409 1.591311 -0.605153 C 0.889231 0.303726 1.057237 O 2.105046 0.817067 0.496818 N 2.994399 -0.141410 0.003681 O 3.887071 0.347671 -0.610076 O 2.787726 -1.288307 0.262731 O -3.259395 0.146194 0.458030 H -2.555123 -0.286643 -1.435263 H -3.071196 -1.682378 -0.460842 H -1.014240 -1.579559 0.887609 H -0.952409 2.260728 0.151867 H -1.274144 1.478600 -1.401492 H 0.352789 2.046245 -1.023225 H 0.639283 1.017867 1.840366 H 1.065592 -0.675983 1.490796 O -4.523076 0.194952 0.168458 Rotational constants (GHz): 2.8592600 0.4053500 0.3869500 Vibrational harmonic frequencies (cm-1): 19.6777 38.3384 58.0993 73.9295 79.9310 96.5398 154.7950 217.4018 287.9946 298.8157 345.4164 386.8632 435.2637 445.2579 549.1126 576.9910 666.6984 684.8860 767.9934 813.6074 854.7754 910.4495 944.9044 973.9740 992.3479 1021.2945 1068.8700 1084.0021 1124.3314 1131.9015 1173.2583 1230.9213 1276.6899 1288.6239 1307.8809 1356.6166 1380.4920 1394.5232 1421.8558 1437.5331 1473.7693 1480.7604 1494.1774 1512.0054 1542.5769 1776.8423 3078.9525 3107.1019 3110.9649 3146.1659 3147.0938 3166.6965 3179.1842 3179.5180 Zero-point correction (Hartree): 0.147554 isoprene1NO3-23epoxy-4-OO.mpmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12530504 Electronic state : 2-A Cartesian coordinates (Angs): C 2.681368 -0.736108 -0.663172 C 1.177934 -0.720267 -0.751893 C 0.270250 0.407419 -0.483034 O 0.423730 -0.673078 0.436114 C 0.690016 1.773845 -0.008697 C -1.052843 0.378773 -1.212751 O -2.108956 0.787738 -0.334656 N -2.777989 -0.246651 0.325854 O -3.502086 0.158300 1.176490 O -2.584939 -1.367153 -0.038800 O 3.219084 0.256698 0.214558 H 3.020835 -1.708354 -0.307977 H 3.108605 -0.525862 -1.643371 H 0.833214 -1.467166 -1.466568 H 1.052421 2.372509 -0.844920 H 1.468815 1.708987 0.741796 H -0.172785 2.278913 0.424791 H -1.068206 1.122087 -2.008772 H -1.274074 -0.603062 -1.619535 O 3.287761 -0.171688 1.441401 Rotational constants (GHz): 2.1717800 0.4681100 0.4605800 Vibrational harmonic frequencies (cm-1): 26.4573 31.7978 54.8190 69.6823 77.0095 133.3640 167.9725 226.9872 263.2673 301.8347 325.8878 406.2053 430.5896 510.7804 529.0876 658.1872 679.0462 695.9946 757.8732 812.9767 830.5680 906.1280 928.0441 958.6956 976.8872 1012.2094 1043.6823 1071.3342 1118.5743 1149.7893 1176.8936 1251.4684 1266.3393 1307.0561 1334.8419 1365.5791 1378.2768 1402.6915 1419.3575 1436.1841 1471.1039 1476.4209 1484.3124 1507.3597 1544.7769 1777.1591 3075.5662 3088.5014 3103.7441 3107.7854 3137.3935 3148.9292 3176.9283 3202.9773 Zero-point correction (Hartree): 0.147619 isoprene1NO3-23epoxy-4-OO.mpmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12507893 Electronic state : 2-A Cartesian coordinates (Angs): C -2.755424 -0.736400 0.162196 C -1.292608 -1.069661 0.124160 C -0.123342 -0.187059 0.276636 O -0.523085 -0.690619 -0.993732 C -0.169091 1.302546 0.471266 C 1.085021 -0.883442 0.878349 O 2.260662 -0.070981 0.957930 N 2.875173 0.178482 -0.262011 O 3.830074 0.881515 -0.165221 O 2.389343 -0.323519 -1.232716 O -3.008912 0.642348 -0.148436 H -3.289096 -1.336904 -0.574858 H -3.164657 -0.937402 1.152722 H -1.147624 -2.108720 0.423471 H -0.150618 1.546482 1.533629 H -1.054711 1.728929 0.017684 H 0.708566 1.756900 0.011632 H 0.902630 -1.102969 1.929276 H 1.293893 -1.803209 0.334095 O -4.284573 0.867707 -0.226478 Rotational constants (GHz): 2.6587800 0.4222100 0.4109100 Vibrational harmonic frequencies (cm-1): 38.7585 44.8126 60.6100 68.3978 93.1730 140.6101 168.7020 196.0884 242.2562 322.3967 350.9278 371.8908 388.8624 443.7551 529.1246 655.1392 691.9046 708.2783 763.0988 813.7957 823.2177 913.3953 929.2137 959.6907 989.5392 993.3825 1073.8438 1090.5926 1126.8254 1146.3600 1176.0423 1277.5079 1283.0272 1292.3364 1314.8632 1364.5212 1380.8215 1413.0655 1414.8952 1435.6759 1473.1559 1477.6941 1487.7054 1506.9012 1549.8246 1769.8374 3078.4698 3078.8743 3091.2739 3097.6199 3133.7322 3136.7047 3155.3253 3216.1141 Zero-point correction (Hartree): 0.147499 isoprene1NO3-23epoxy-4-OO.mpmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13014847 Electronic state : 2-A Cartesian coordinates (Angs): C -2.612571 0.699366 -0.094845 C -1.432232 -0.200519 0.115896 C -0.048903 0.295020 0.152864 O -0.553647 -0.398372 -0.975684 C 0.310638 1.742529 -0.045726 C 0.894606 -0.501872 1.031455 O 2.246466 -0.028135 1.018869 N 2.936546 -0.277956 -0.160007 O 4.045841 0.151969 -0.148340 O 2.354492 -0.871413 -1.019911 O -3.763156 -0.077236 -0.490803 H -2.880116 1.232548 0.816809 H -2.446907 1.388889 -0.917675 H -1.671139 -1.101463 0.676379 H 0.454543 2.236135 0.915216 H -0.458478 2.266471 -0.605488 H 1.242414 1.821329 -0.605636 H 0.629905 -0.374633 2.079874 H 0.854089 -1.555343 0.760063 O -4.198666 -0.798736 0.496200 Rotational constants (GHz): 2.9264200 0.3945200 0.3895000 Vibrational harmonic frequencies (cm-1): 32.3511 55.7737 61.4696 92.1299 101.8616 159.6554 179.8057 198.3876 274.9739 289.7500 354.7916 386.6957 401.5847 482.3794 515.6003 604.6372 673.5024 711.2138 763.6555 822.7664 862.7720 912.0936 938.2515 962.8430 970.1850 998.0204 1073.2595 1103.7697 1117.9603 1140.0339 1168.6485 1245.8572 1285.4571 1306.4655 1312.8832 1343.5648 1370.5123 1392.2557 1419.1596 1431.6989 1471.7685 1475.4557 1478.9514 1500.6009 1544.2828 1770.0441 3076.9924 3100.1325 3101.9263 3133.3251 3140.4195 3160.4258 3170.7122 3183.7105 Zero-point correction (Hartree): 0.147688 isoprene1NO3-23epoxy-4-OO.mpmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12892225 Electronic state : 2-A Cartesian coordinates (Angs): C -2.594597 0.428547 0.004566 C -1.340575 -0.260879 0.438402 C 0.000650 0.271372 0.153897 O -0.520667 -0.833765 -0.562756 C 0.235770 1.536905 -0.625063 C 1.056579 -0.069342 1.187086 O 2.365106 0.417095 0.868613 N 2.995194 -0.255078 -0.171594 O 4.068235 0.189461 -0.428122 O 2.404012 -1.166597 -0.671250 O -3.656178 -0.548365 0.067040 H -2.864397 1.245455 0.674222 H -2.532149 0.782879 -1.021232 H -1.462392 -0.881614 1.323701 H 0.399396 2.376706 0.050030 H -0.602788 1.759513 -1.277825 H 1.124108 1.429934 -1.247362 H 0.851890 0.453183 2.120162 H 1.077021 -1.144664 1.356137 O -4.798508 -0.017263 -0.239776 Rotational constants (GHz): 3.2573900 0.3715700 0.3645600 Vibrational harmonic frequencies (cm-1): 35.6164 48.3678 61.3351 82.6454 98.9697 127.4038 171.8102 189.6342 274.2848 285.8465 342.2717 373.4250 390.8388 450.6618 552.0567 569.3224 667.8547 709.4453 763.9785 822.4317 867.4699 909.4260 935.2618 964.8659 991.9273 1017.4204 1072.5830 1090.4471 1120.0549 1146.3179 1165.4443 1255.5631 1286.0004 1290.9419 1308.2038 1347.5359 1369.8158 1392.2074 1418.7572 1432.6862 1473.7766 1476.5082 1481.0692 1501.3614 1549.6031 1770.7770 3077.3708 3091.1989 3099.7351 3125.0269 3140.4529 3158.0379 3162.0655 3180.5953 Zero-point correction (Hartree): 0.147372 isoprene1NO3-23epoxy-4-OO.mppmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.16698869 E(CCSD/Aug-CC-pVTZ) (Hartree): -700.04738866 T1 diagnostic: 0.023824 E(MP2/Aug-CC-pVTZ) (Hartree): -700.01630798 E(MP3/Aug-CC-pVTZ) (Hartree): -700.02115539 E(PMP2/Aug-CC-pVTZ) (Hartree): -700.02407752 E(PMP3/Aug-CC-pVTZ) (Hartree): -700.02674293 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.55723836 E(UHF/Aug-CC-pVTZ) (Hartree): -697.54812575 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13371560 Electronic state : 2-A Cartesian coordinates (Angs): C -2.208981 -0.937648 -0.762536 C -0.836022 -0.648727 -0.228912 C -0.282505 0.706724 -0.116847 O 0.102029 -0.158616 -1.175793 C -1.023378 1.959772 -0.480764 C 0.800049 0.935894 0.921679 O 1.633585 -0.207865 1.067673 N 2.621610 -0.326556 0.084281 O 2.862122 0.634977 -0.581023 O 3.125172 -1.402389 0.075499 O -3.151909 -1.014460 0.325781 H -2.547848 -0.180005 -1.463938 H -2.248393 -1.919653 -1.230081 H -0.438802 -1.409948 0.435973 H -1.473759 2.399258 0.409041 H -1.812679 1.769275 -1.200755 H -0.325651 2.676739 -0.914798 H 1.397726 1.810953 0.676276 H 0.353681 1.068796 1.905921 O -3.314813 0.145152 0.887447 Rotational constants (GHz): 1.9979100 0.5265600 0.4905600 Vibrational harmonic frequencies (cm-1): 37.1865 59.9705 74.0097 89.4970 109.5928 137.0151 155.0179 232.7640 300.2723 334.1920 347.3752 406.2517 419.2700 467.3083 534.6784 596.8550 675.8620 692.6483 736.5538 815.4904 842.2240 912.9695 944.8177 963.8967 992.8663 1020.5507 1055.2184 1101.5444 1138.3448 1156.0643 1174.8800 1240.7177 1257.2488 1286.1751 1308.8230 1347.9586 1378.2156 1395.5694 1422.9707 1435.5096 1471.7217 1485.2297 1487.0459 1507.2567 1549.3141 1780.8123 3073.3543 3106.4657 3113.3049 3138.5538 3149.3468 3158.5506 3172.8762 3186.7736 Zero-point correction (Hartree): 0.148033 isoprene1NO3-23epoxy-4-OO.mpppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13104671 Electronic state : 2-A Cartesian coordinates (Angs): C -2.806077 0.473412 0.467816 C -1.586557 0.754289 -0.365673 C -0.225433 0.445187 0.096876 O -0.728828 1.778564 0.101214 C 0.073853 -0.163351 1.438137 C 0.778838 0.187466 -0.998704 O 2.096103 0.611691 -0.616862 N 2.911581 -0.365719 -0.064598 O 2.487324 -1.484611 0.003597 O 3.967927 0.058497 0.277256 O -3.163385 -0.916952 0.351580 H -2.619656 0.642371 1.523765 H -3.657723 1.065612 0.137820 H -1.770556 0.765436 -1.435874 H 0.122883 -1.248300 1.361268 H -0.678208 0.112343 2.170976 H 1.035386 0.199840 1.802357 H 0.795441 -0.860793 -1.284454 H 0.550079 0.809134 -1.861388 O -3.604947 -1.185642 -0.840910 Rotational constants (GHz): 2.2084100 0.4371300 0.4134900 Vibrational harmonic frequencies (cm-1): 3.2901 44.2894 56.9991 84.7269 92.8180 135.5971 186.9116 210.7144 264.2636 309.2157 384.1989 400.3322 433.8635 466.7493 525.8209 609.7145 666.8401 690.2203 765.4905 816.2256 844.7972 919.2693 950.5872 971.7011 980.5345 992.7758 1060.0638 1098.3115 1122.7259 1151.3022 1165.5613 1234.1603 1280.3981 1303.9036 1307.8653 1355.4876 1376.5653 1388.8109 1421.8124 1434.8084 1466.6081 1477.9796 1489.8905 1514.1305 1540.8679 1764.8389 3078.5366 3111.6800 3118.2047 3144.4643 3144.8585 3175.9916 3178.7398 3190.5673 Zero-point correction (Hartree): 0.147869 isoprene1NO3-23epoxy-4-OO.mppppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12622080 Electronic state : 2-A Cartesian coordinates (Angs): C 2.813669 0.541736 0.491420 C 1.424656 1.075264 0.296929 C 0.184004 0.350242 -0.021728 O 0.877322 1.123618 -1.002445 C 0.077100 -1.127292 -0.276438 C -1.069836 1.026981 0.486663 O -2.204194 0.741792 -0.342493 N -2.996631 -0.324333 0.061168 O -2.721518 -0.876734 1.088550 O -3.882107 -0.549696 -0.698601 O 3.011128 -0.718864 -0.166432 H 3.538608 1.241183 0.074570 H 3.018980 0.402145 1.553166 H 1.309138 2.002989 0.857816 H -0.107022 -1.662823 0.654020 H 0.978417 -1.506121 -0.741823 H -0.759730 -1.316599 -0.949569 H -1.285068 0.743753 1.513706 H -0.961553 2.106788 0.408982 O 4.252756 -1.087936 -0.086096 Rotational constants (GHz): 2.5313300 0.4106100 0.3857100 Vibrational harmonic frequencies (cm-1): 33.0351 45.1151 53.7574 61.0533 96.5344 137.6101 202.6810 219.6448 237.4287 294.0212 333.4222 382.4624 421.7398 454.3511 540.3115 665.4295 688.4815 696.1788 754.3422 815.5074 829.2702 917.6139 919.1452 958.6220 987.9864 991.0720 1065.0839 1092.0730 1125.4439 1146.7290 1171.2987 1277.8873 1281.0127 1291.5750 1315.8891 1368.4579 1381.7225 1413.4758 1418.2873 1437.1261 1471.3639 1480.6598 1485.3714 1511.6504 1550.8606 1766.7958 3079.6853 3080.1228 3099.1036 3113.2894 3133.5652 3142.3058 3172.4231 3213.9044 Zero-point correction (Hartree): 0.147680 isoprene1NO3-23epoxy-4-OO.mpptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13186273 Electronic state : 2-A Cartesian coordinates (Angs): C 2.898537 -0.476500 0.321393 C 1.619186 -0.894590 -0.344126 C 0.289520 -0.462867 0.110370 O 0.788899 -1.769739 0.393303 C 0.063592 0.437456 1.290114 C -0.772748 -0.446815 -0.960244 O -2.067506 -0.758273 -0.424378 N -2.853708 0.327917 -0.066497 O -3.886751 0.003075 0.423941 O -2.431833 1.428165 -0.283555 O 3.459885 0.654636 -0.372405 H 2.756135 -0.209944 1.364754 H 3.653318 -1.256182 0.236597 H 1.736916 -1.156759 -1.393201 H 0.017731 1.476221 0.969004 H 0.854798 0.326630 2.025008 H -0.877190 0.176712 1.776310 H -0.803330 0.511680 -1.471608 H -0.592056 -1.248742 -1.672673 O 2.717445 1.710244 -0.221125 Rotational constants (GHz): 2.1299400 0.4729800 0.4286100 Vibrational harmonic frequencies (cm-1): 35.4573 51.9238 67.6898 85.6877 103.9243 138.2501 204.3233 237.5180 264.6976 320.5311 362.4980 387.5172 428.2165 463.7261 539.6499 588.8733 668.0060 689.5921 763.0880 815.4852 854.1382 918.6747 950.1990 968.0740 976.8910 1017.2482 1055.2532 1092.8753 1122.7756 1142.7492 1174.2730 1238.0562 1279.1053 1283.3765 1306.9980 1357.7491 1376.9453 1393.3333 1421.7495 1436.4906 1464.2573 1473.4604 1489.5038 1515.8436 1544.8774 1765.2499 3080.4506 3114.4115 3115.2908 3125.5243 3149.5727 3174.2286 3175.8481 3186.8405 Zero-point correction (Hartree): 0.147987 isoprene1NO3-23epoxy-4-OO.mpptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13013004 Electronic state : 2-A Cartesian coordinates (Angs): C -2.772795 0.502467 0.202397 C -1.473608 1.030206 -0.333200 C -0.180236 0.470364 0.090674 O -0.646084 1.719948 0.586270 C -0.063668 -0.647090 1.089286 C 0.939475 0.601094 -0.911106 O 2.210674 0.747911 -0.261066 N 2.932289 -0.422333 -0.068759 O 2.479253 -1.443751 -0.501890 O 3.947811 -0.241930 0.521488 O -2.974588 -0.798178 -0.391149 H -2.740887 0.388992 1.283506 H -3.619777 1.126807 -0.074837 H -1.528320 1.488065 -1.316412 H -0.012114 -1.607270 0.578961 H -0.907164 -0.650352 1.773186 H 0.843395 -0.520126 1.681164 H 0.966507 -0.246513 -1.590710 H 0.829160 1.528528 -1.468737 O -4.148544 -1.270756 -0.105291 Rotational constants (GHz): 2.2519600 0.4271800 0.3912500 Vibrational harmonic frequencies (cm-1): 24.0832 47.5800 63.7041 67.9166 87.6372 124.7642 208.3727 230.3434 261.7623 309.8121 353.9021 389.8532 421.3261 452.4798 552.1318 578.3428 670.8658 689.9089 766.1956 816.0541 849.5529 918.8075 947.9668 978.4916 991.6909 1021.0774 1063.1574 1096.7991 1122.4482 1130.5273 1170.9925 1230.1300 1281.2406 1288.1700 1308.3171 1357.2133 1376.8980 1392.9363 1423.1555 1437.7624 1470.4698 1477.2206 1498.0978 1513.8737 1542.0732 1765.9298 3079.4176 3106.0820 3116.0732 3141.4213 3147.9172 3165.8851 3176.2540 3181.1852 Zero-point correction (Hartree): 0.147822 isoprene1NO3-23epoxy-4-OO.mpptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12653371 Electronic state : 2-A Cartesian coordinates (Angs): C 2.807204 0.461177 0.786706 C 1.501430 1.025391 0.277248 C 0.243469 0.292200 0.075686 O 1.073488 0.682745 -1.018849 C 0.072583 -1.183373 0.307865 C -1.004543 1.134552 0.201455 O -2.066670 0.637608 -0.625435 N -2.963688 -0.222148 -0.008116 O -2.833284 -0.429997 1.165353 O -3.779486 -0.649573 -0.759139 O 3.099513 -0.842829 0.275917 H 3.629846 1.113411 0.498223 H 2.777567 0.356420 1.870993 H 1.421121 2.086665 0.511471 H -0.281658 -1.367985 1.321422 H 1.002581 -1.715128 0.143899 H -0.669563 -1.577514 -0.387398 H -1.341819 1.197303 1.232767 H -0.817273 2.130423 -0.194619 O 3.669457 -0.778985 -0.892060 Rotational constants (GHz): 2.5508600 0.4275000 0.4175800 Vibrational harmonic frequencies (cm-1): 20.6967 43.9599 58.0744 91.8354 98.6745 165.5620 211.1507 235.1422 251.5133 302.2796 319.2791 397.3953 441.1537 506.8868 535.8256 664.2298 688.9713 689.9192 755.2815 815.9035 832.3844 917.9980 923.2710 966.2119 975.9516 1007.5718 1032.8741 1080.5855 1124.8615 1141.6526 1178.1465 1246.5778 1275.9941 1308.9616 1333.8656 1365.9492 1375.9447 1400.1228 1419.0153 1435.9206 1472.2187 1474.7555 1482.2442 1512.6376 1545.8294 1764.8501 3078.5029 3089.6714 3103.8846 3114.1478 3140.6441 3149.2975 3173.2679 3204.4108 Zero-point correction (Hartree): 0.147953 isoprene1NO3-23epoxy-4-OO.mpptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12953403 Electronic state : 2-A Cartesian coordinates (Angs): C 2.597372 -0.824062 0.077157 C 1.527373 0.210701 0.288473 C 0.126148 -0.041011 -0.075334 O 0.953689 0.812320 -0.854825 C -0.311577 -1.322701 -0.731301 C -0.907654 0.695467 0.739644 O -2.093391 0.961159 -0.025124 N -3.107419 0.021630 0.085634 O -2.946916 -0.898547 0.837878 O -4.040271 0.268905 -0.607624 O 3.885362 -0.314583 0.473427 H 2.448822 -1.698093 0.709981 H 2.656749 -1.113939 -0.970001 H 1.738004 0.898298 1.103968 H -0.638716 -2.045541 0.014845 H 0.496309 -1.749365 -1.319695 H -1.145296 -1.129563 -1.407013 H -1.168317 0.153145 1.644578 H -0.535930 1.687059 0.988214 O 4.205317 0.737774 -0.218251 Rotational constants (GHz): 3.1778300 0.3769400 0.3644700 Vibrational harmonic frequencies (cm-1): 29.5346 44.0884 62.4229 80.1377 97.4512 145.3420 198.9396 223.9603 259.1513 294.6787 310.5498 389.9124 432.5173 490.0137 529.3979 591.5784 684.0685 693.8852 757.9380 816.7449 890.4061 920.6989 925.4105 959.4629 978.8465 1015.8920 1064.3361 1097.1819 1109.2442 1134.4316 1162.6987 1246.1537 1280.0373 1294.7842 1313.8888 1356.8722 1372.8605 1391.7950 1421.4652 1433.6527 1470.3020 1476.3267 1479.5404 1505.2161 1543.3721 1764.4628 3075.1733 3098.3647 3115.3586 3135.1497 3141.5134 3159.6840 3171.7840 3175.0864 Zero-point correction (Hartree): 0.147657 isoprene1NO3-23epoxy-4-OO.mppttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13138983 Electronic state : 2-A Cartesian coordinates (Angs): C -2.620792 0.745716 0.106064 C -1.529576 -0.274079 -0.018706 C -0.114543 0.094223 -0.163891 O -0.872749 -0.381263 -1.269204 C 0.355393 1.521350 -0.243577 C 0.873591 -0.914036 0.369727 O 2.110171 -0.878435 -0.358292 N 3.104348 -0.072151 0.176327 O 2.884599 0.483046 1.216220 O 4.083055 -0.043081 -0.496859 O -3.895141 0.146559 -0.211656 H -2.688915 1.135589 1.121009 H -2.505083 1.549423 -0.615071 H -1.772612 -1.223732 0.450960 H 0.622632 1.894640 0.743868 H -0.409049 2.158853 -0.678100 H 1.237184 1.584337 -0.881962 H 1.065389 -0.765786 1.429035 H 0.499910 -1.919862 0.191683 O -4.255478 -0.695257 0.708113 Rotational constants (GHz): 3.0543500 0.3703400 0.3649600 Vibrational harmonic frequencies (cm-1): 31.2807 55.3178 64.1912 97.2999 99.5434 161.3703 192.5771 225.7482 276.2175 293.9050 317.4339 400.7573 437.2758 485.2403 521.7809 608.9400 687.5192 699.8564 755.7588 816.6713 868.5270 919.6726 927.5070 965.4172 969.4196 992.4394 1068.3137 1105.6375 1116.2342 1143.7645 1162.3407 1245.1006 1282.3365 1306.4018 1311.6330 1351.5875 1371.9356 1391.9939 1423.0813 1432.7635 1468.6806 1473.6086 1478.2788 1509.3973 1544.6827 1765.2742 3078.2251 3102.7339 3117.1443 3143.0255 3144.0467 3172.7448 3176.6142 3187.2882 Zero-point correction (Hartree): 0.147959 isoprene1NO3-23epoxy-4-OO.mppttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13016702 Electronic state : 2-A Cartesian coordinates (Angs): C 2.602868 0.462892 -0.145727 C 1.438653 -0.467873 -0.263522 C 0.066345 -0.066641 0.078940 O 0.825323 -0.910876 0.934050 C -0.278770 1.294372 0.619246 C -1.023863 -0.791087 -0.673170 O -2.222889 -0.897828 0.107591 N -3.167208 0.099257 -0.094019 O -2.942250 0.930825 -0.927979 O -4.112810 -0.014666 0.616045 O 3.792301 -0.355160 -0.116759 H 2.682232 1.124244 -1.008686 H 2.576685 1.040626 0.774402 H 1.571821 -1.246059 -1.011317 H -0.552958 1.971278 -0.188486 H 0.552546 1.713377 1.178248 H -1.126355 1.215630 1.300704 H -1.244145 -0.309646 -1.622242 H -0.729749 -1.825818 -0.834512 O 4.861447 0.376653 -0.066020 Rotational constants (GHz): 3.4211400 0.3506400 0.3411400 Vibrational harmonic frequencies (cm-1): 30.9576 50.4220 68.9567 69.4254 90.7317 126.2795 191.0025 211.0872 257.2632 296.3618 311.1948 381.9891 417.4585 462.2161 552.8584 578.3140 685.5099 694.0754 756.6039 816.1639 872.0245 918.9884 923.2343 967.2744 989.4115 1016.7059 1061.1053 1095.0034 1119.5941 1148.1522 1157.9905 1253.5810 1282.6628 1290.7618 1311.5410 1354.2777 1372.0033 1392.0439 1422.1966 1434.8665 1468.6737 1475.2980 1482.0107 1507.9399 1550.1812 1765.5948 3077.9220 3092.2130 3116.5598 3131.7936 3143.5596 3164.0030 3176.6820 3181.6685 Zero-point correction (Hartree): 0.147549 isoprene1NO3-23epoxy-4-OO.mptpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13264781 Electronic state : 2-A Cartesian coordinates (Angs): C 2.970254 -0.519702 -0.448350 C 1.535892 -0.340241 -0.854155 C 0.414871 -0.403535 0.095333 O 0.717297 -1.490310 -0.775563 C 0.579334 -0.642952 1.568978 C -0.808048 0.374795 -0.309776 O -1.931575 -0.344505 0.222358 N -3.152565 0.244777 -0.041378 O -3.147279 1.263673 -0.673719 O -4.072799 -0.358842 0.409621 O 3.580285 0.768296 -0.235246 H 3.074588 -1.109542 0.457876 H 3.548354 -0.969904 -1.253196 H 1.404827 0.250132 -1.757719 H 0.662652 0.309021 2.091994 H 1.467295 -1.231140 1.777849 H -0.286663 -1.181534 1.950035 H -0.786046 1.379299 0.112360 H -0.893212 0.430011 -1.393048 O 3.069363 1.361691 0.801462 Rotational constants (GHz): 2.3261200 0.4030100 0.3921800 Vibrational harmonic frequencies (cm-1): 38.1812 43.9428 65.9627 85.4634 98.7239 150.7461 166.8295 187.7652 264.2224 283.8830 353.0252 372.5511 407.5579 460.7075 539.1963 589.9375 639.4413 726.1636 804.0032 821.8541 859.2409 952.4245 959.3617 974.0940 982.4125 1017.3636 1068.1915 1088.9104 1131.3621 1145.0585 1173.7040 1237.3179 1266.0398 1283.1989 1290.4048 1355.2608 1376.4869 1393.7554 1427.1455 1439.5656 1474.9686 1485.5345 1501.3341 1509.8973 1547.3177 1762.0973 3085.0544 3093.9010 3114.2092 3131.1352 3153.6154 3156.0304 3174.0622 3187.5330 Zero-point correction (Hartree): 0.147849 isoprene1NO3-23epoxy-4-OO.mptppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12674870 Electronic state : 2-A Cartesian coordinates (Angs): C 2.827493 -0.901248 -0.111002 C 1.347472 -1.002038 0.115232 C 0.311994 0.030594 -0.059658 O 0.774199 -0.358508 1.231946 C 0.562968 1.450807 -0.488886 C -1.057635 -0.509988 -0.388525 O -1.998453 0.382261 0.226626 N -3.319732 0.047640 0.001853 O -3.535632 -0.927550 -0.662418 O -4.087855 0.796935 0.513920 O 3.300774 0.451599 -0.031062 H 3.356144 -1.475105 0.650437 H 3.085762 -1.289716 -1.096555 H 1.026689 -2.035496 -0.011195 H 0.603353 1.512325 -1.576885 H 1.494549 1.821555 -0.079727 H -0.253172 2.081576 -0.141143 H -1.223481 -0.524570 -1.465826 H -1.190799 -1.509975 0.019102 O 4.595133 0.489908 -0.118280 Rotational constants (GHz): 3.2795000 0.3563100 0.3422100 Vibrational harmonic frequencies (cm-1): 32.9567 48.8570 59.3180 62.5277 85.2061 127.4238 151.7778 182.0105 240.9783 276.9599 288.4921 370.0375 401.0529 446.3521 541.1092 631.6936 701.2219 725.2168 794.9735 821.0931 837.7598 922.5277 953.3722 966.6949 989.9437 1000.0707 1074.1413 1091.7824 1128.3372 1152.5400 1171.2174 1263.3820 1279.7812 1291.1681 1295.7016 1367.9445 1379.1788 1413.9738 1423.4222 1440.0560 1481.3963 1486.6448 1499.8117 1508.3039 1551.1767 1762.8166 3080.5910 3080.9700 3089.8933 3106.8563 3134.0579 3145.4542 3152.8006 3211.8249 Zero-point correction (Hartree): 0.147454 isoprene1NO3-23epoxy-4-OO.mpttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13166263 Electronic state : 2-A Cartesian coordinates (Angs): C 2.949975 -0.440712 -0.468722 C 1.542785 -0.081260 -0.864399 C 0.392686 -0.451289 -0.025853 O 0.696483 -1.160040 -1.220496 C 0.527981 -1.203192 1.269676 C -0.808180 0.448432 -0.141516 O -1.951273 -0.389376 0.091721 N -3.158931 0.279741 0.041990 O -3.127443 1.455784 -0.189507 O -4.095177 -0.425722 0.242599 O 3.362304 0.339253 0.670519 H 3.017730 -1.477647 -0.153220 H 3.655455 -0.247950 -1.274800 H 1.451240 0.794653 -1.497485 H 0.571191 -0.502824 2.103626 H 1.425508 -1.814093 1.282279 H -0.333765 -1.853792 1.408158 H -0.777762 1.239112 0.607740 H -0.872315 0.883504 -1.136603 O 3.408074 1.603722 0.374070 Rotational constants (GHz): 2.2824000 0.4032900 0.3839100 Vibrational harmonic frequencies (cm-1): 19.2054 47.7228 55.5677 69.3470 118.3615 141.2762 151.7906 181.3925 252.8937 268.7961 365.0487 385.3191 406.6930 473.9673 519.1138 626.9095 641.1199 730.0009 803.4946 821.5826 847.9482 952.2530 961.4812 971.0709 978.6876 997.9649 1072.8988 1092.4182 1132.9764 1144.3777 1162.5037 1238.1779 1264.1386 1289.9002 1302.5842 1354.3514 1376.2909 1391.3515 1426.5286 1437.7276 1475.0216 1489.4024 1501.7709 1508.4093 1541.6674 1762.9397 3081.7509 3093.2259 3111.2221 3149.9663 3155.0326 3159.4332 3176.3542 3187.3060 Zero-point correction (Hartree): 0.147782 isoprene1NO3-23epoxy-4-OO.mpttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13082952 Electronic state : 2-A Cartesian coordinates (Angs): C -2.846582 0.021454 -0.657691 C -1.412558 -0.333800 -0.923968 C -0.315803 0.293613 -0.168640 O -0.609788 0.678950 -1.503766 C -0.545719 1.320127 0.906081 C 0.934674 -0.532865 -0.034602 O 2.021431 0.403751 0.024496 N 3.263209 -0.185010 0.170962 O 4.152650 0.602269 0.224442 O 3.301153 -1.382237 0.225751 O -3.184693 -0.534637 0.631530 H -2.988294 1.099038 -0.618106 H -3.524276 -0.410280 -1.391294 H -1.244655 -1.326016 -1.330958 H -0.577840 0.836074 1.881948 H -1.479398 1.852585 0.751759 H 0.268666 2.042484 0.903457 H 0.915215 -1.125027 0.879994 H 1.062922 -1.185164 -0.895956 O -4.450611 -0.405571 0.884466 Rotational constants (GHz): 2.6841300 0.3607000 0.3573900 Vibrational harmonic frequencies (cm-1): 33.4854 44.3690 57.9744 72.4901 87.3482 141.8273 150.4605 174.7420 259.3443 269.2915 346.6251 381.6527 401.8229 437.4729 551.5373 581.9973 641.0299 728.7650 804.9651 821.3358 854.7743 951.5489 960.2244 977.7346 998.2135 1022.2073 1074.4820 1091.8180 1125.2096 1138.3583 1170.7080 1230.6757 1265.9169 1287.6789 1292.8631 1354.9446 1376.5056 1393.7281 1427.0672 1438.7874 1476.7963 1493.0329 1503.4872 1513.2325 1544.2073 1763.5104 3082.8379 3092.5494 3107.3679 3145.3865 3151.5376 3155.2104 3167.1515 3181.6030 Zero-point correction (Hartree): 0.147625 isoprene1NO3-23epoxy-4-OO.mpttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12706460 Electronic state : 2-A Cartesian coordinates (Angs): C 2.872973 0.918137 0.367679 C 1.431798 1.000337 -0.083467 C 0.361492 0.053768 0.263520 O 0.965833 0.066349 -1.027219 C 0.562661 -1.171292 1.113011 C -1.028607 0.634936 0.278103 O -1.908909 -0.426255 -0.122400 N -3.243907 -0.073015 -0.138699 O -3.519868 1.052519 0.171452 O -3.961668 -0.962029 -0.467936 O 3.410596 -0.406318 0.300179 H 3.495554 1.552232 -0.260980 H 2.964733 1.222929 1.409970 H 1.139017 2.029576 -0.284771 H 0.350559 -0.936796 2.156990 H 1.576700 -1.545773 1.031062 H -0.126410 -1.951872 0.795115 H -1.302619 0.972472 1.277675 H -1.112657 1.459789 -0.426625 O 3.829087 -0.687613 -0.899153 Rotational constants (GHz): 2.9428300 0.3817500 0.3695100 Vibrational harmonic frequencies (cm-1): 20.5108 44.8567 59.4873 77.6319 111.0264 129.1462 158.3564 211.0113 235.5640 254.3509 311.7915 378.7726 409.4242 504.3513 538.4541 633.6708 688.2185 727.3957 800.0740 821.8322 837.4926 925.8590 955.1146 972.1202 984.0268 1006.7754 1038.2585 1086.5427 1128.7040 1145.3181 1175.8684 1245.4371 1264.5253 1287.4901 1332.3532 1364.0489 1372.8399 1401.7319 1424.9789 1438.7599 1477.6360 1481.1834 1498.1895 1507.0059 1546.4058 1761.7831 3078.3806 3090.1533 3092.1654 3111.7443 3143.8780 3151.1565 3152.5601 3201.6046 Zero-point correction (Hartree): 0.147621 isoprene1NO3-23epoxy-4-OO.mpttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12989219 Electronic state : 2-A Cartesian coordinates (Angs): C -2.821211 0.477132 0.445030 C -1.526486 -0.239586 0.179315 C -0.250612 0.484166 0.085661 O -0.898915 -0.025772 -1.069080 C -0.164687 1.982074 0.209593 C 0.978819 -0.284122 0.489474 O 2.053133 0.247527 -0.301273 N 3.282092 -0.328496 -0.040731 O 3.320048 -1.190142 0.792359 O 4.162242 0.125097 -0.699011 O -3.925579 -0.447644 0.440558 H -2.845270 0.918379 1.440676 H -3.010531 1.233023 -0.314532 H -1.516886 -1.271466 0.520432 H 0.053928 2.264184 1.240061 H -1.094773 2.454009 -0.095394 H 0.635542 2.360150 -0.424116 H 1.203949 -0.141770 1.546384 H 0.858097 -1.344147 0.276039 O -4.030134 -1.045423 -0.708412 Rotational constants (GHz): 2.7397500 0.3579700 0.3430700 Vibrational harmonic frequencies (cm-1): 33.7954 43.5457 61.3519 88.5706 92.8277 144.5065 156.9174 214.2875 230.4549 266.1182 287.5850 376.2227 409.3804 485.9941 530.4852 594.2389 643.7309 731.6765 802.4045 821.8624 894.3888 927.7002 954.7701 972.8334 979.2099 1021.4602 1069.9673 1096.0201 1113.0402 1138.2706 1160.8916 1245.6596 1264.6555 1286.8697 1299.9753 1351.8273 1372.3241 1393.7286 1424.7259 1438.1049 1474.9955 1480.2932 1496.1659 1504.3663 1545.6038 1763.5340 3076.2610 3091.5521 3097.1607 3140.3235 3145.7839 3155.4429 3159.0554 3173.2956 Zero-point correction (Hartree): 0.147457 isoprene1NO3-23epoxy-4-OO.mptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13170713 Electronic state : 2-A Cartesian coordinates (Angs): C 2.833859 0.479069 -0.292551 C 1.528072 -0.169921 0.055129 C 0.239038 0.517739 -0.105259 O 0.825198 0.337570 1.175380 C 0.119485 1.932554 -0.605277 C -0.947309 -0.372282 -0.365051 O -2.077686 0.300262 0.210767 N -3.275728 -0.368436 0.042957 O -3.245136 -1.411540 -0.547441 O -4.202582 0.202120 0.521639 O 3.918844 -0.217797 0.355592 H 3.022546 0.448533 -1.365075 H 2.891208 1.495218 0.086423 H 1.551430 -1.253841 -0.016425 H -0.039427 1.939585 -1.683941 H 1.010894 2.508979 -0.376018 H -0.732300 2.417916 -0.132251 H -1.112157 -0.506701 -1.434014 H -0.815422 -1.340288 0.113633 O 4.095669 -1.392277 -0.167810 Rotational constants (GHz): 2.6229500 0.3602700 0.3371700 Vibrational harmonic frequencies (cm-1): 34.8612 53.4346 62.9028 75.7897 126.3377 139.6948 146.8348 214.2852 238.9822 248.8693 298.2680 385.0372 420.4007 483.3043 521.8732 612.1227 649.8694 736.3956 798.6485 821.6534 873.3018 933.4026 954.9917 966.9959 975.5173 1002.5071 1077.0495 1102.0515 1123.2171 1145.9868 1161.2764 1244.6730 1264.4351 1292.9436 1309.6135 1346.2202 1371.3807 1392.3622 1426.2384 1437.6997 1470.6823 1480.2903 1496.9047 1505.2793 1547.3804 1764.0076 3078.7609 3092.2389 3101.2302 3146.1531 3147.3536 3156.5224 3173.2838 3186.8496 Zero-point correction (Hartree): 0.147667 isoprene1NO3-23epoxy-4-OO.mptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13052714 Electronic state : 2-A Cartesian coordinates (Angs): C 2.767616 0.170724 -0.342446 C 1.426566 -0.406095 -0.017806 C 0.188914 0.384092 -0.097068 O 0.777727 0.058858 1.152384 C 0.165291 1.839176 -0.481440 C -1.062210 -0.395832 -0.404765 O -2.133902 0.307498 0.240923 N -3.379551 -0.257823 0.039285 O -4.257466 0.338360 0.574971 O -3.430364 -1.250479 -0.631311 O 3.753257 -0.702022 0.249892 H 2.951952 0.190058 -1.416776 H 2.903852 1.160900 0.084388 H 1.359395 -1.480241 -0.170075 H -0.007014 1.943859 -1.552951 H 1.098506 2.330761 -0.223686 H -0.643557 2.343245 0.044399 H -1.248594 -0.433116 -1.478021 H -0.995312 -1.405658 -0.005353 O 4.955819 -0.301895 -0.023831 Rotational constants (GHz): 3.2931400 0.3281300 0.3161700 Vibrational harmonic frequencies (cm-1): 32.7201 50.6139 57.1682 81.5769 98.9188 125.6066 136.7438 192.6307 234.8810 249.1387 299.1013 369.2050 402.1817 453.1498 555.1039 581.0333 646.4168 733.2154 799.1587 821.1386 878.5244 929.3864 954.2461 973.9249 998.5131 1018.0472 1071.6011 1092.5864 1126.6981 1151.2258 1157.3081 1253.3619 1265.9016 1290.3368 1295.7191 1350.0008 1372.4823 1393.3316 1426.8131 1439.3963 1476.5841 1482.8582 1497.7704 1505.8822 1552.6133 1764.7313 3079.5542 3091.2712 3092.1358 3138.2026 3148.2199 3155.4736 3163.6363 3182.1638 Zero-point correction (Hartree): 0.147375 isoprene1NO3-23epoxy-4-OO.mtmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13209737 Electronic state : 2-A Cartesian coordinates (Angs): C 2.091022 0.513286 -0.928095 C 0.749534 -0.162678 -0.894490 C 0.395034 -1.187447 0.094770 O 0.732362 -1.534841 -1.245800 C 1.329981 -1.658909 1.173281 C -1.056879 -1.431084 0.444728 O -1.983467 -0.671824 -0.331764 N -2.122176 0.648038 0.084036 O -1.507344 0.993553 1.051382 O -2.857365 1.275251 -0.609323 O 2.025373 1.758092 -0.207127 H 2.875920 -0.099677 -0.493851 H 2.357315 0.794390 -1.945418 H -0.045718 0.421946 -1.346869 H 1.264126 -0.997885 2.036184 H 2.357418 -1.680360 0.823266 H 1.058852 -2.670916 1.479452 H -1.314036 -2.460448 0.198032 H -1.228192 -1.255469 1.503874 O 1.900117 1.551411 1.069620 Rotational constants (GHz): 1.2597600 0.7560900 0.6129900 Vibrational harmonic frequencies (cm-1): 24.7422 66.5787 66.8248 70.3647 102.7236 146.2482 181.6480 245.5319 292.1915 326.4088 357.6886 386.9638 443.6535 461.4111 517.5128 594.3328 668.7322 712.9093 733.8328 821.0207 841.1317 921.1016 948.7600 965.2820 986.5043 1026.5535 1060.4668 1101.5086 1144.2379 1147.0349 1170.9921 1238.1853 1256.2197 1285.9104 1325.8721 1343.6343 1376.7227 1391.0494 1418.7870 1436.8810 1474.9259 1478.2175 1486.2058 1510.9372 1547.6301 1766.4450 3069.9703 3105.5592 3112.1470 3139.7705 3149.5373 3162.3268 3173.2778 3185.7289 Zero-point correction (Hartree): 0.148014 isoprene1NO3-23epoxy-4-OO.mtmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12960337 Electronic state : 2-A Cartesian coordinates (Angs): C -2.325651 -0.409923 0.830273 C -1.383843 -0.097890 -0.297076 C -0.119505 0.618263 -0.079830 O -1.236271 1.260764 -0.674003 C 0.303435 1.101737 1.280569 C 0.983103 0.381376 -1.085428 O 1.811760 -0.723229 -0.694344 N 2.956255 -0.404752 0.024971 O 3.199564 0.752153 0.217144 O 3.565146 -1.367637 0.364102 O -3.537829 -1.008173 0.331041 H -1.912923 -1.160969 1.502585 H -2.595989 0.490589 1.377806 H -1.445603 -0.794149 -1.128888 H 0.905922 0.346747 1.786930 H -0.562134 1.325186 1.898810 H 0.905546 2.004442 1.185914 H 0.557148 0.075514 -2.038106 H 1.588375 1.273260 -1.226226 O -4.162290 -0.199971 -0.472023 Rotational constants (GHz): 2.4015100 0.4051800 0.3927100 Vibrational harmonic frequencies (cm-1): 21.8698 38.9626 61.3234 81.1366 85.2282 162.9098 173.9041 202.6938 255.5853 286.7405 324.3271 441.8389 455.6866 468.6656 495.5382 566.1229 675.5585 689.3119 756.9391 815.3606 897.6313 914.6076 928.9848 967.0446 990.8474 1012.8741 1072.9139 1079.2827 1119.0949 1141.0056 1154.0888 1245.2514 1274.8534 1291.0983 1304.4107 1355.6277 1370.8002 1399.1877 1420.3515 1428.8999 1474.2147 1476.5258 1485.7759 1498.2308 1543.3283 1767.1858 3074.0993 3098.9937 3117.0168 3140.9001 3143.2465 3160.5700 3171.0295 3174.1901 Zero-point correction (Hartree): 0.147520 isoprene1NO3-23epoxy-4-OO.mtmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13022912 Electronic state : 2-A Cartesian coordinates (Angs): C 2.701332 -0.241932 0.351582 C 1.537520 -0.552555 -0.546448 C 0.207546 -0.933297 -0.048307 O 1.113875 -1.906348 -0.555764 C -0.140398 -1.012327 1.411108 C -0.947892 -0.725397 -1.001369 O -1.558272 0.557031 -0.807529 N -2.663149 0.587588 0.034154 O -3.093349 1.684908 0.183046 O -3.049828 -0.447614 0.497173 O 2.714403 1.165234 0.653391 H 2.627975 -0.748490 1.308794 H 3.644666 -0.489895 -0.132200 H 1.598691 -0.083727 -1.524115 H -0.533795 -0.057214 1.760135 H 0.727816 -1.268151 2.010899 H -0.904288 -1.772556 1.568591 H -0.585543 -0.700570 -2.026554 H -1.688564 -1.514133 -0.896611 O 3.073977 1.861124 -0.383745 Rotational constants (GHz): 1.5597100 0.5196000 0.4515200 Vibrational harmonic frequencies (cm-1): 14.9667 38.1171 57.2337 84.6168 102.9565 131.9373 195.2837 236.5477 262.1870 290.7093 374.3782 434.5832 453.6719 455.5786 508.8209 594.9134 676.4518 687.2885 737.5647 814.9999 851.4816 918.7486 966.2351 971.3692 991.5671 1001.2758 1060.9922 1082.5599 1142.1798 1155.0900 1164.6058 1234.3212 1281.9494 1294.8131 1305.2268 1350.8696 1372.5102 1396.8250 1422.6146 1431.4256 1476.5842 1483.1311 1493.8524 1511.9674 1543.7522 1767.8933 3078.0227 3111.5166 3117.8488 3143.8488 3148.8613 3174.0366 3174.7136 3192.0193 Zero-point correction (Hartree): 0.148007 isoprene1NO3-23epoxy-4-OO.mtmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12957374 Electronic state : 2-A Cartesian coordinates (Angs): C 2.664621 -0.219870 -0.168645 C 1.414184 -0.891127 -0.658005 C 0.192448 -0.935860 0.160800 O 1.033312 -2.073122 0.032005 C 0.103825 -0.292347 1.515921 C -1.109574 -1.137016 -0.580207 O -1.702014 0.115628 -0.945586 N -2.649625 0.623538 -0.064490 O -2.928343 -0.027799 0.901422 O -3.073181 1.678614 -0.408565 O 2.405897 1.200523 -0.148967 H 2.915765 -0.538838 0.840523 H 3.513238 -0.390811 -0.827887 H 1.299135 -0.945295 -1.735569 H -0.270640 0.727218 1.425452 H 1.077454 -0.255101 1.996240 H -0.579739 -0.854519 2.150824 H -0.924181 -1.635981 -1.528777 H -1.808168 -1.725529 0.009182 O 3.480765 1.870082 0.132472 Rotational constants (GHz): 1.5339200 0.5184700 0.4460400 Vibrational harmonic frequencies (cm-1): 25.1242 44.1039 57.4328 69.7776 95.9999 107.4083 219.0400 236.8977 252.3240 291.8544 354.6977 408.5947 440.5087 462.3228 506.9361 589.6352 677.1699 686.9445 746.3411 814.7027 852.6072 917.2641 956.9497 985.4332 996.5058 1021.0863 1063.2367 1082.2020 1125.3158 1140.7002 1167.2081 1232.9716 1279.4509 1287.7088 1299.5844 1360.0996 1370.4192 1402.1209 1421.1922 1432.4677 1475.8234 1484.9221 1497.1035 1512.4336 1540.2231 1768.7757 3079.6710 3105.2864 3115.6262 3147.2523 3151.0731 3166.0639 3172.1578 3177.7649 Zero-point correction (Hartree): 0.147800 isoprene1NO3-23epoxy-4-OO.mtmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12689780 Electronic state : 2-A Cartesian coordinates (Angs): C -2.405182 -0.381527 1.124973 C -1.295995 -0.954685 0.273422 C -0.248673 -0.194937 -0.422255 O -1.353275 -0.760370 -1.123224 C -0.133428 1.303280 -0.387076 C 1.026472 -0.948916 -0.727800 O 1.967019 -0.823475 0.349197 N 2.916994 0.182182 0.220860 O 3.615630 0.273784 1.178596 O 2.935144 0.817420 -0.793547 O -2.990763 0.800652 0.569575 H -3.202662 -1.113355 1.240626 H -2.020506 -0.091851 2.102502 H -1.047017 -1.969398 0.578564 H 0.505870 1.611917 0.441361 H -1.105638 1.769000 -0.269049 H 0.322533 1.658350 -1.310662 H 0.826192 -2.016254 -0.789401 H 1.473452 -0.608551 -1.658260 O -3.902550 0.510186 -0.311756 Rotational constants (GHz): 2.4159300 0.4332300 0.4294000 Vibrational harmonic frequencies (cm-1): 22.3823 35.3692 61.5836 81.5747 97.8952 174.3231 187.4854 223.7066 240.6313 297.7434 334.6944 442.2119 455.6246 466.0502 512.5080 670.8600 680.8041 693.7395 738.9300 815.0803 842.6517 915.8831 926.4379 975.5747 991.8769 1005.8102 1028.7309 1078.9896 1116.6545 1157.4143 1166.8788 1246.1555 1276.7900 1291.7326 1330.7478 1366.1341 1376.6005 1399.1354 1419.8644 1431.0869 1477.4209 1481.0521 1490.1593 1506.3027 1547.2526 1766.8363 3074.8551 3093.1330 3115.0851 3117.4524 3136.9918 3151.8990 3172.9403 3197.9561 Zero-point correction (Hartree): 0.147871 isoprene1NO3-23epoxy-4-OO.mtmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12640901 Electronic state : 2-A Cartesian coordinates (Angs): C -2.500887 0.141807 -0.904993 C -1.253769 0.910804 -0.581575 C -0.177675 0.579355 0.365009 O -1.159311 1.568503 0.667487 C -0.131052 -0.648290 1.231032 C 1.161697 1.220730 0.070762 O 1.941496 0.394499 -0.805660 N 2.852463 -0.460485 -0.196324 O 2.979495 -0.397555 0.992225 O 3.408523 -1.163882 -0.976697 O -2.908698 -0.710943 0.175776 H -3.321968 0.832350 -1.098169 H -2.340961 -0.481709 -1.785042 H -0.970275 1.530121 -1.431305 H 0.336198 -1.474112 0.692900 H -1.126170 -0.949727 1.534903 H 0.470240 -0.443608 2.116181 H 1.022763 2.146829 -0.482519 H 1.712170 1.422597 0.985926 O -4.053896 -1.263843 -0.083132 Rotational constants (GHz): 2.0103800 0.4381200 0.4179600 Vibrational harmonic frequencies (cm-1): 28.3751 40.2113 62.5205 67.4557 87.0890 148.2846 185.5117 219.0367 235.2348 306.0356 315.7651 428.5023 447.0242 462.2863 470.9462 671.0729 685.6576 703.9187 737.1877 814.2014 835.5876 913.9045 921.9369 980.5189 991.4478 1000.1581 1064.8811 1078.8627 1127.0521 1149.5022 1171.5183 1276.3450 1279.9722 1292.7058 1297.0865 1370.7562 1383.9361 1413.3216 1421.8014 1432.3280 1483.4887 1487.2997 1492.5016 1507.4229 1552.4089 1768.3394 3077.3486 3082.5037 3110.0275 3116.1171 3135.6601 3138.4996 3173.3847 3209.4674 Zero-point correction (Hartree): 0.147749 isoprene1NO3-23epoxy-4-OO.mtmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13119040 Electronic state : 2-A Cartesian coordinates (Angs): C 2.400898 0.031719 -0.813438 C 1.410198 0.035769 0.309464 C 0.095361 0.684764 0.211747 O 1.154950 1.281601 0.943424 C -0.373255 1.402916 -1.024149 C -0.984999 0.165462 1.133047 O -1.740207 -0.880432 0.505679 N -2.911831 -0.491841 -0.131505 O -3.457519 -1.397054 -0.674853 O -3.235157 0.659709 -0.067586 O 3.732039 -0.182448 -0.296536 H 2.192992 -0.768983 -1.522149 H 2.451511 0.994354 -1.313443 H 1.519934 -0.805170 0.987930 H -0.915275 0.722270 -1.681390 H 0.464146 1.822326 -1.574492 H -1.047212 2.213054 -0.748716 H -0.536679 -0.307848 2.003390 H -1.646602 0.966209 1.453584 O 3.872241 -1.396014 0.141848 Rotational constants (GHz): 2.1429900 0.4154400 0.3921900 Vibrational harmonic frequencies (cm-1): 27.0597 58.8465 61.1818 83.3006 105.1360 151.7911 192.4007 210.1395 248.1768 279.0147 349.7263 445.1698 448.3420 478.9583 498.7859 580.0810 676.1695 689.4740 764.2292 815.1365 867.1596 916.0406 936.4674 964.5433 989.3159 995.4344 1077.2026 1079.7433 1127.9697 1146.7465 1157.2702 1244.3734 1277.9368 1299.6636 1310.5903 1350.4422 1372.1416 1398.6445 1421.9303 1429.1555 1471.1323 1479.2011 1488.6870 1500.9457 1544.6553 1767.6233 3076.4824 3103.3926 3116.7194 3142.3741 3150.2591 3170.6270 3173.7165 3187.7935 Zero-point correction (Hartree): 0.147852 isoprene1NO3-23epoxy-4-OO.mtmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13018143 Electronic state : 2-A Cartesian coordinates (Angs): C -2.364566 -0.406091 0.385080 C -1.301189 0.130991 -0.517100 C -0.040854 0.695067 -0.013117 O -1.077084 1.533833 -0.498548 C 0.286076 0.785046 1.452281 C 1.136342 0.666286 -0.961254 O 1.880515 -0.552205 -0.823133 N 2.973885 -0.508099 0.033642 O 3.247479 0.538917 0.546617 O 3.511386 -1.562374 0.141542 O -3.595171 -0.406284 -0.370477 H -2.160462 -1.435757 0.679069 H -2.516829 0.216833 1.262515 H -1.298639 -0.308917 -1.510532 H 0.808214 -0.112638 1.784779 H -0.614830 0.903331 2.047372 H 0.937180 1.639092 1.634349 H 0.784824 0.654330 -1.990289 H 1.787111 1.523405 -0.808072 O -4.571951 -0.895734 0.327746 Rotational constants (GHz): 2.3104200 0.3850000 0.3708100 Vibrational harmonic frequencies (cm-1): 24.8090 50.8144 62.9151 77.8836 87.8503 124.7272 184.5075 212.7385 256.9272 268.6915 339.8960 417.8865 446.0171 469.3891 490.6177 570.6713 675.8378 688.7413 760.3412 814.9905 874.4712 915.2284 932.8662 988.0518 990.6037 1019.3239 1062.0152 1079.0629 1133.4878 1140.7388 1160.9572 1254.6116 1275.8080 1289.7246 1301.6615 1354.7255 1371.4830 1402.6701 1421.6557 1429.9706 1477.8540 1481.5774 1488.3763 1502.7874 1550.7671 1768.5389 3076.1841 3094.1943 3117.5316 3141.9021 3143.2321 3164.2088 3174.2977 3179.3856 Zero-point correction (Hartree): 0.147594 isoprene1NO3-23epoxy-4-OO.mtptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13185829 Electronic state : 2-A Cartesian coordinates (Angs): C 2.335539 0.678254 -0.463901 C 1.234333 -0.264289 -0.874606 C 0.567347 -1.116821 0.119667 O 1.525021 -1.653936 -0.780548 C 0.933384 -1.107430 1.577901 C -0.834753 -1.587738 -0.188533 O -1.812897 -0.794519 0.493665 N -2.157676 0.396347 -0.141881 O -1.747687 0.576053 -1.251787 O -2.856720 1.085510 0.526012 O 1.888450 1.590237 0.562956 H 3.169860 0.139230 -0.022197 H 2.682637 1.280309 -1.301946 H 0.670343 0.014137 -1.754975 H 0.293517 -0.414074 2.121911 H 1.968911 -0.813230 1.723995 H 0.795420 -2.105839 1.994764 H -1.022273 -1.602066 -1.258623 H -0.994424 -2.583191 0.224371 O 0.769412 2.158959 0.230039 Rotational constants (GHz): 1.3056900 0.7886200 0.6244300 Vibrational harmonic frequencies (cm-1): 27.7321 49.3187 51.9175 87.5830 110.4219 141.8487 192.4420 221.9596 257.5016 321.0720 342.3360 416.6588 455.4002 468.5189 485.1916 654.1576 673.3192 696.9757 754.9121 816.4664 840.0489 915.0473 949.8012 958.0004 984.1440 993.0247 1069.4207 1079.2811 1120.9137 1145.7503 1159.5173 1241.6881 1279.6282 1289.2067 1297.2507 1365.6457 1373.8385 1400.9964 1419.6724 1429.3045 1475.6894 1483.4848 1494.7678 1501.8464 1538.5912 1774.5973 3073.6403 3103.6634 3105.3300 3142.5664 3166.1809 3169.1368 3175.9403 3195.6971 Zero-point correction (Hartree): 0.147942 isoprene1NO3-23epoxy-4-OO.mtptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.16666941 E(CCSD/Aug-CC-pVTZ) (Hartree): -700.04702852 T1 diagnostic: 0.024154 E(MP2/Aug-CC-pVTZ) (Hartree): -700.01521152 E(MP3/Aug-CC-pVTZ) (Hartree): -700.02055739 E(PMP2/Aug-CC-pVTZ) (Hartree): -700.02323734 E(PMP3/Aug-CC-pVTZ) (Hartree): -700.02634390 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.55736326 E(UHF/Aug-CC-pVTZ) (Hartree): -697.54798891 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13348748 Electronic state : 2-A Cartesian coordinates (Angs): C 2.445462 0.419887 -0.276679 C 1.295933 -0.414048 -0.760937 C 0.407522 -1.156946 0.141185 O 1.427643 -1.817720 -0.602513 C 0.537592 -1.160407 1.637258 C -0.967217 -1.510112 -0.380928 O -1.997160 -0.741875 0.251283 N -2.106924 0.569515 -0.197220 O -2.886446 1.208255 0.431263 O -1.441377 0.892241 -1.139268 O 2.021061 1.790744 -0.139257 H 2.833626 0.077194 0.678754 H 3.246509 0.452163 -1.012793 H 0.886882 -0.100163 -1.716009 H -0.057993 -0.359176 2.070942 H 1.570705 -1.030079 1.944262 H 0.180758 -2.112722 2.031885 H -1.020690 -1.413701 -1.462706 H -1.219352 -2.529683 -0.092033 O 1.127813 1.913271 0.795848 Rotational constants (GHz): 1.2880300 0.7822500 0.6061000 Vibrational harmonic frequencies (cm-1): 31.9528 46.0139 72.5670 86.9122 109.3180 136.8130 161.7693 243.9628 288.0221 315.9060 353.2104 406.3940 449.2307 455.1902 495.9927 595.5779 662.2412 698.2431 746.9364 819.6096 858.5429 920.9774 960.8986 972.5707 985.1744 1017.5482 1053.0135 1082.4281 1136.7064 1148.2580 1169.0272 1237.2425 1279.7002 1282.8372 1292.3083 1356.8009 1373.2685 1401.3384 1418.7018 1431.1879 1471.6762 1480.0975 1489.8565 1507.8843 1548.9447 1770.0647 3075.1687 3104.2802 3112.2320 3144.8158 3153.6934 3162.9938 3171.8593 3185.0274 Zero-point correction (Hartree): 0.147928 isoprene1NO3-23epoxy-4-OO.mtptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13152983 Electronic state : 2-A Cartesian coordinates (Angs): C -2.319809 0.025435 -0.502752 C -1.020641 0.685159 -0.864174 C -0.107359 1.182855 0.174954 O -0.921649 2.073251 -0.574064 C -0.393967 1.057561 1.645185 C 1.350823 1.349117 -0.189022 O 2.189000 0.370274 0.435288 N 2.162437 -0.886082 -0.156858 O 1.531967 -1.010924 -1.168076 O 2.801559 -1.690987 0.438387 O -1.993726 -1.219293 0.154392 H -2.896003 0.637689 0.187857 H -2.924725 -0.212299 -1.375153 H -0.583066 0.392403 -1.811217 H 0.053459 0.147265 2.041437 H -1.462674 1.031317 1.837258 H 0.031825 1.909283 2.176957 H 1.492971 1.350001 -1.266928 H 1.724619 2.283076 0.229015 O -3.060622 -1.914435 0.400777 Rotational constants (GHz): 1.2720700 0.6660100 0.5295900 Vibrational harmonic frequencies (cm-1): 33.5164 42.9559 53.3460 79.4204 93.5212 127.4627 169.9402 235.0550 261.8437 316.8740 348.4822 406.1021 418.0753 465.0126 507.2010 587.3752 666.2463 702.1588 752.9878 820.0152 849.5234 921.2439 957.4557 980.0345 997.7477 1018.7418 1061.7798 1083.6750 1123.2330 1145.2492 1168.7258 1233.4970 1283.9584 1288.6853 1297.6826 1357.9261 1374.8053 1401.0432 1419.9039 1432.1215 1475.3385 1482.5085 1494.3096 1508.4983 1541.7826 1770.1126 3075.2519 3104.6228 3104.7230 3143.3611 3158.5677 3164.4946 3176.7546 3180.7016 Zero-point correction (Hartree): 0.147775 isoprene1NO3-23epoxy-4-OO.mtptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13147463 Electronic state : 2-A Cartesian coordinates (Angs): C -2.023199 -0.481973 0.791760 C -1.102450 0.014185 -0.282713 C -0.006784 0.946409 0.000234 O -1.188182 1.381347 -0.654697 C 0.263418 1.495070 1.375106 C 1.171902 0.969719 -0.948391 O 2.401872 0.569098 -0.330342 N 2.493031 -0.782418 -0.045748 O 3.499038 -1.075150 0.515461 O 1.580206 -1.483595 -0.384421 O -3.130118 -1.206551 0.220369 H -1.523892 -1.211050 1.429090 H -2.427608 0.337474 1.381889 H -0.977008 -0.674756 -1.112538 H 0.919307 0.829137 1.936246 H -0.663648 1.623842 1.926986 H 0.756252 2.464878 1.300719 H 0.979529 0.376202 -1.839317 H 1.380853 2.000193 -1.232897 O -3.876855 -0.426332 -0.502111 Rotational constants (GHz): 1.8542000 0.4998800 0.4507000 Vibrational harmonic frequencies (cm-1): 23.5899 38.7017 60.5691 74.2167 90.7537 142.7167 188.1737 202.4474 261.8311 280.4258 355.8776 392.7079 452.1512 468.3122 493.1390 564.9648 663.1765 711.2704 763.9896 823.5263 888.6958 918.8208 932.1493 968.0273 989.3249 1007.7803 1073.7725 1079.3161 1117.8309 1139.0037 1162.3262 1244.6563 1280.1177 1291.4266 1303.0865 1358.3517 1368.9501 1396.8145 1418.3754 1429.3826 1469.7276 1479.2267 1484.3923 1497.3510 1549.1131 1763.2701 3071.5899 3098.0056 3104.2546 3135.1260 3150.5418 3161.7220 3162.8187 3173.7474 Zero-point correction (Hartree): 0.147447 isoprene1NO3-23epoxy-4-OO.mtptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12947959 Electronic state : 2-A Cartesian coordinates (Angs): C -1.992132 -1.228409 -0.364232 C -0.950518 -0.273725 -0.884964 C -0.195140 0.725168 -0.121268 O -1.267887 1.099832 -0.983468 C -0.348205 0.988708 1.352493 C 1.126395 1.177701 -0.707061 O 2.251270 0.823422 0.108996 N 2.573756 -0.521149 0.098425 O 3.468834 -0.794073 0.831087 O 1.940561 -1.239716 -0.625568 O -2.720350 -0.725377 0.760201 H -2.714739 -1.456556 -1.146417 H -1.508610 -2.143097 -0.021764 H -0.452485 -0.685519 -1.760222 H 0.206529 0.252505 1.934728 H -1.391274 0.953568 1.644994 H 0.054421 1.973518 1.591616 H 1.263935 0.816073 -1.723618 H 1.166170 2.266106 -0.697099 O -3.732758 0.002760 0.388626 Rotational constants (GHz): 2.0257900 0.5134000 0.4891500 Vibrational harmonic frequencies (cm-1): 24.1972 43.6978 64.1240 74.4324 88.3412 126.1301 199.1413 215.8981 261.2162 286.7604 361.6605 396.6259 454.0874 467.7243 512.4527 658.1298 678.3323 713.4737 752.4297 822.9894 828.3136 916.3040 932.6509 971.7324 996.6893 1007.4562 1029.1979 1080.7093 1115.2350 1162.6141 1166.1070 1249.8120 1280.8889 1288.0464 1331.1864 1367.8940 1374.1530 1400.4312 1417.0896 1431.8692 1471.9071 1479.9782 1486.0761 1498.2979 1551.7925 1761.0925 3072.8812 3089.5901 3105.1296 3124.4238 3131.7398 3148.7580 3163.0727 3200.1718 Zero-point correction (Hartree): 0.147705 isoprene1NO3-23epoxy-4-OO.mtptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12903648 Electronic state : 2-A Cartesian coordinates (Angs): C -2.107457 -0.607592 -0.806554 C -0.916546 0.289800 -0.959452 C -0.086772 0.898895 0.087069 O -1.044291 1.664576 -0.642567 C -0.291857 0.738524 1.568717 C 1.316613 1.308474 -0.310950 O 2.332528 0.567477 0.377435 N 2.480100 -0.741971 -0.044294 O 3.284480 -1.348589 0.585632 O 1.807344 -1.107449 -0.968888 O -2.750579 -0.437382 0.466409 H -2.846558 -0.383698 -1.575819 H -1.800459 -1.650364 -0.893359 H -0.417398 0.095538 -1.905995 H 0.116507 -0.211471 1.913681 H -1.346228 0.776809 1.815714 H 0.229262 1.537151 2.097633 H 1.466046 1.252122 -1.386774 H 1.498686 2.326380 0.031111 O -3.847537 -1.128292 0.524591 Rotational constants (GHz): 1.7331700 0.5138600 0.4763000 Vibrational harmonic frequencies (cm-1): 34.2652 42.3790 50.6308 72.6935 88.7921 117.7295 183.7730 210.5872 242.4380 288.2973 348.1151 397.9124 435.1997 461.7515 469.3865 661.6298 697.8950 707.1624 751.9195 823.0260 828.9952 914.3978 930.7994 983.5771 987.1011 1000.3095 1063.1498 1082.1374 1128.1206 1147.7189 1172.6688 1274.3340 1282.9197 1292.0256 1293.7473 1368.7797 1384.2624 1412.2468 1417.4135 1432.5776 1480.8050 1485.7186 1487.1056 1498.5071 1555.8810 1762.8366 3073.9536 3081.5635 3105.3122 3130.2516 3133.3581 3134.8762 3163.2748 3203.6772 Zero-point correction (Hartree): 0.147580 isoprene1NO3-23epoxy-4-OO.mtpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13280059 Electronic state : 2-A Cartesian coordinates (Angs): C -2.122381 -0.092946 0.791740 C -1.136217 0.194886 -0.296155 C 0.043744 1.041638 -0.095033 O -1.090413 1.524472 -0.799783 C 0.376135 1.702803 1.215070 C 1.215600 0.854314 -1.035229 O 2.406894 0.414572 -0.371492 N 2.377403 -0.902649 0.056717 O 1.402910 -1.549416 -0.208266 O 3.356665 -1.222638 0.649432 O -3.406103 -0.428951 0.222354 H -1.799417 -0.939680 1.396573 H -2.315740 0.779388 1.409195 H -1.079734 -0.580928 -1.053035 H 0.958297 1.035002 1.850050 H -0.527849 1.993052 1.742624 H 0.971420 2.599078 1.038351 H 0.965770 0.187803 -1.857580 H 1.514077 1.825310 -1.428354 O -3.368695 -1.586122 -0.364395 Rotational constants (GHz): 1.6251700 0.5297700 0.4573900 Vibrational harmonic frequencies (cm-1): 28.6656 49.6162 63.1911 79.8717 110.0062 134.2541 184.8315 205.1426 266.2178 271.1030 367.9040 390.8457 444.4665 481.9433 493.9170 584.0405 662.4698 713.5062 768.9604 823.2441 862.4079 922.3764 936.2328 963.8222 988.1767 992.2263 1074.4278 1080.2108 1125.5110 1149.1520 1162.9760 1244.6893 1279.9802 1295.3277 1309.9603 1352.7995 1368.1767 1397.7608 1419.4765 1429.2612 1468.9536 1479.1094 1484.1855 1498.4490 1548.5675 1764.9227 3073.1795 3101.1708 3103.3395 3136.3923 3159.8989 3161.9476 3170.6293 3186.2654 Zero-point correction (Hartree): 0.147662 isoprene1NO3-23epoxy-4-OO.mtpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13211007 Electronic state : 2-A Cartesian coordinates (Angs): C -2.086196 -0.318982 0.427993 C -1.015770 0.196033 -0.477071 C 0.101486 1.014194 0.006086 O -0.973962 1.597946 -0.713084 C 0.271046 1.415654 1.446086 C 1.369516 1.034666 -0.820405 O 2.495955 0.470302 -0.137789 N 2.465115 -0.908820 -0.011298 O 1.549188 -1.492071 -0.521278 O 3.383245 -1.341496 0.606470 O -3.236291 -0.605105 -0.396875 H -1.785446 -1.251025 0.907206 H -2.389140 0.412203 1.173019 H -0.843530 -0.412808 -1.359062 H 0.815157 0.650611 1.999863 H -0.693089 1.576223 1.919596 H 0.841820 2.342642 1.508025 H 1.225333 0.554923 -1.785732 H 1.681062 2.067870 -0.968155 O -4.211693 -1.083111 0.311081 Rotational constants (GHz): 1.7448900 0.4787600 0.4255600 Vibrational harmonic frequencies (cm-1): 31.5491 42.6561 64.0354 72.6217 98.0896 112.8880 171.8383 205.3295 261.2224 274.7283 349.9398 386.5221 433.4018 462.5745 500.8945 568.6154 663.7219 711.4015 765.5035 822.8460 870.8824 920.2400 933.6500 984.9217 992.2249 1017.1470 1060.9835 1080.4890 1127.8689 1143.0057 1166.6130 1256.7529 1281.3667 1290.3551 1298.8264 1357.8995 1369.6671 1401.6025 1419.5078 1432.0793 1476.5691 1483.1139 1485.4485 1498.8402 1554.5786 1764.5975 3072.8001 3092.9645 3105.0614 3135.8705 3154.3535 3163.2246 3165.5838 3179.7570 Zero-point correction (Hartree): 0.147487 isoprene1NO3-23epoxy-4-OO.mttmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13185161 Electronic state : 2-A Cartesian coordinates (Angs): C 2.835965 -0.033289 -0.478633 C 1.470981 -0.596734 -0.749123 C 0.500548 -0.913129 0.307671 O 1.265442 -1.934005 -0.324080 C 0.737450 -0.673809 1.769771 C -0.948005 -0.978891 -0.111550 O -1.480130 0.330266 0.133995 N -2.831373 0.447605 -0.138661 O -3.392967 -0.523732 -0.560798 O -3.263267 1.531834 0.088129 O 2.803469 1.402484 -0.581824 H 3.205073 -0.304888 0.506400 H 3.544806 -0.350761 -1.241334 H 1.081131 -0.369868 -1.737875 H 0.345195 0.301546 2.051898 H 1.794215 -0.707180 2.015351 H 0.225467 -1.442713 2.349780 H -1.036871 -1.231013 -1.166563 H -1.491146 -1.713691 0.482561 O 2.138715 1.925709 0.404777 Rotational constants (GHz): 1.5805700 0.5137600 0.4451200 Vibrational harmonic frequencies (cm-1): 32.7547 47.3019 60.5920 89.9080 112.7970 144.5270 172.6517 195.6206 262.3321 274.3779 356.7653 374.7146 446.0258 461.1740 499.2464 595.4116 645.2128 725.1573 782.3019 821.5065 865.1721 953.4976 963.7321 981.6543 993.7809 1021.4315 1054.4719 1101.0716 1138.0973 1148.1033 1165.2961 1237.2893 1249.2413 1284.8657 1288.4161 1355.9065 1372.8183 1398.7624 1429.2406 1432.2121 1475.9631 1483.2816 1505.5471 1520.2193 1548.4598 1764.7408 3076.2112 3091.1145 3112.8949 3136.2049 3147.6358 3152.2673 3173.7189 3187.7540 Zero-point correction (Hartree): 0.147879 isoprene1NO3-23epoxy-4-OO.mtttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13103825 Electronic state : 2-A Cartesian coordinates (Angs): C 2.821973 -0.092256 -0.035736 C 1.481435 -0.392955 -0.643862 C 0.383778 -1.032971 0.094423 O 1.183520 -1.767903 -0.823653 C 0.462605 -1.420146 1.543521 C -1.009694 -0.822327 -0.445303 O -1.554965 0.268573 0.308991 N -2.867513 0.571970 -0.009177 O -3.312333 1.463927 0.638813 O -3.386209 -0.076263 -0.873327 O 2.815865 1.240583 0.506843 H 3.051814 -0.748819 0.797644 H 3.610233 -0.146393 -0.784869 H 1.225058 0.245852 -1.483823 H 0.117126 -0.599279 2.170096 H 1.475436 -1.686898 1.829764 H -0.177009 -2.284449 1.725631 H -0.984562 -0.575339 -1.504828 H -1.619594 -1.713409 -0.296206 O 2.820811 2.129692 -0.441096 Rotational constants (GHz): 1.4961800 0.4821100 0.4196900 Vibrational harmonic frequencies (cm-1): 17.2340 40.6081 52.2323 80.0342 100.6095 124.2895 165.1721 187.7443 256.0378 264.0977 355.8454 395.8364 439.8746 452.1448 509.1988 591.9216 646.4999 725.2775 780.6942 821.1910 857.5607 953.1671 971.1091 977.7711 996.3513 1003.5577 1060.8154 1102.7081 1143.4335 1155.0938 1162.7205 1235.0699 1249.2340 1289.3726 1304.9480 1347.2018 1373.4025 1394.3536 1427.4468 1432.2462 1479.7700 1483.1431 1506.2626 1519.9667 1547.8232 1766.7575 3075.9564 3091.3791 3109.4622 3142.7509 3147.0502 3153.2056 3174.5666 3189.6402 Zero-point correction (Hartree): 0.147698 isoprene1NO3-23epoxy-4-OO.mtttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13032759 Electronic state : 2-A Cartesian coordinates (Angs): C 2.681952 -0.184385 -0.523314 C 1.300293 -0.703785 -0.795932 C 0.335800 -0.929522 0.291196 O 1.023620 -2.011804 -0.316303 C 0.640295 -0.634994 1.732235 C -1.125963 -0.925773 -0.082296 O -1.573258 0.421779 0.119487 N -2.924513 0.607240 -0.116651 O -3.554810 -0.346836 -0.475630 O -3.284040 1.724414 0.072842 O 2.547293 1.196116 -0.123445 H 3.157576 -0.733682 0.286277 H 3.317370 -0.211487 -1.406221 H 0.903022 -0.496468 -1.784109 H 0.286221 0.362323 1.988183 H 1.706009 -0.690475 1.934246 H 0.131752 -1.359924 2.368705 H -1.261835 -1.218095 -1.121780 H -1.691661 -1.600893 0.559821 O 3.707304 1.762430 0.005562 Rotational constants (GHz): 1.6406700 0.4570000 0.3993300 Vibrational harmonic frequencies (cm-1): 33.7449 40.4006 58.5527 71.1795 89.0430 137.9013 171.4109 177.6609 256.5921 265.3916 361.0063 363.5299 415.2686 450.5295 515.3994 587.7783 648.0728 728.4938 785.3276 821.0162 858.0620 952.7481 963.3320 991.4533 1000.2842 1024.0651 1061.5849 1103.0637 1125.1012 1143.4587 1165.9658 1232.8008 1250.2947 1287.7033 1292.0297 1355.6763 1372.2714 1399.1033 1428.4209 1431.3190 1479.5235 1489.2658 1510.1776 1519.5961 1543.8516 1765.7218 3076.5554 3090.2620 3105.5271 3145.9747 3149.3821 3151.9368 3166.3102 3180.2276 Zero-point correction (Hartree): 0.147606 isoprene1NO3-23epoxy-4-OO.mtttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12792771 Electronic state : 2-A Cartesian coordinates (Angs): C 2.403631 0.881724 -0.903137 C 1.191768 -0.018085 -0.890267 C 0.378885 -0.386028 0.276519 O 1.307062 -1.296642 -0.304692 C 0.634225 0.076130 1.683215 C -1.045971 -0.797756 -0.010342 O -1.816015 0.411477 0.077268 N -3.176280 0.229620 -0.096145 O -3.558707 -0.885266 -0.310730 O -3.798822 1.239684 -0.008930 O 3.238763 0.725968 0.248556 H 3.015417 0.668409 -1.778114 H 2.095079 1.926708 -0.908844 H 0.685915 -0.008109 -1.854324 H 0.061215 0.980792 1.884416 H 1.686368 0.272042 1.854664 H 0.304556 -0.695680 2.379842 H -1.135605 -1.228767 -1.005662 H -1.402827 -1.514169 0.729091 O 4.071295 -0.263281 0.103031 Rotational constants (GHz): 2.7216900 0.3905100 0.3830300 Vibrational harmonic frequencies (cm-1): 24.5088 37.4442 54.0781 82.5977 107.8740 125.4363 160.5943 203.8661 242.4811 249.5956 321.2737 379.5200 452.8302 474.2007 512.6072 644.7907 682.1748 727.2658 776.0237 821.3968 845.6065 925.3086 954.1285 982.5362 996.6169 1009.8370 1031.4395 1091.4925 1123.5222 1155.4158 1167.0667 1244.0200 1251.8636 1283.0658 1331.3537 1364.7928 1373.7356 1399.6862 1425.8191 1432.2886 1474.4769 1484.3142 1497.2405 1520.6767 1550.6795 1764.2331 3075.1345 3091.4055 3093.1872 3115.6913 3137.7342 3151.9895 3152.4222 3202.2523 Zero-point correction (Hartree): 0.147583 isoprene1NO3-23epoxy-4-OO.mtttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12745320 Electronic state : 2-A Cartesian coordinates (Angs): C -2.471424 -0.202950 -1.033010 C -1.162800 0.499419 -0.821633 C -0.312874 0.527481 0.378018 O -1.125186 1.640046 0.014181 C -0.609600 -0.166026 1.677755 C 1.149785 0.821997 0.136087 O 1.779002 -0.460991 0.000090 N 3.151439 -0.401921 -0.167252 O 3.654827 0.684891 -0.195075 O 3.657611 -1.473553 -0.267368 O -3.167903 -0.430102 0.201796 H -3.120885 0.404643 -1.663340 H -2.307080 -1.169150 -1.510747 H -0.651498 0.631255 -1.773936 H -0.237364 -1.189381 1.649061 H -1.673022 -0.177691 1.883852 H -0.098426 0.357618 2.486518 H 1.288251 1.406988 -0.771158 H 1.582567 1.356080 0.981499 O -4.348491 -0.921096 -0.020411 Rotational constants (GHz): 2.3860200 0.3840500 0.3704400 Vibrational harmonic frequencies (cm-1): 32.4891 39.2406 52.6056 65.2304 108.8170 118.0603 159.0584 172.4152 245.6683 265.2563 297.7276 378.9777 433.0069 459.7104 479.2236 645.6659 698.2071 724.0784 778.6891 821.3006 840.2059 921.1968 953.0894 984.0783 1001.0431 1005.6726 1062.9414 1099.0218 1129.6823 1151.0462 1167.3804 1250.3645 1276.2603 1288.5715 1293.1291 1371.4337 1378.5701 1414.6359 1425.9902 1433.5600 1483.9890 1487.2030 1497.3535 1521.2230 1554.7362 1764.9903 3076.4391 3082.9783 3092.1789 3114.2090 3136.2702 3139.7058 3152.8484 3208.8385 Zero-point correction (Hartree): 0.147480 isoprene1NO3-23epoxy-4-OO.mttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13042424 Electronic state : 2-A Cartesian coordinates (Angs): C 2.474063 -0.090066 -0.840104 C 1.345262 -0.172149 0.146030 C 0.258860 0.815919 0.167206 O 1.276214 0.821919 1.154120 C 0.205776 1.988895 -0.772111 C -1.069149 0.370473 0.726985 O -1.814406 -0.114364 -0.400534 N -3.103763 -0.515453 -0.095801 O -3.710075 -0.900844 -1.043706 O -3.447776 -0.433550 1.048562 O 3.475557 -1.085319 -0.552635 H 2.141277 -0.327339 -1.849729 H 2.952381 0.886727 -0.810994 H 1.129853 -1.179982 0.490096 H -0.390860 1.742071 -1.649488 H 1.201350 2.286134 -1.090368 H -0.258336 2.838852 -0.270778 H -0.934806 -0.421983 1.460462 H -1.599696 1.204667 1.185890 O 3.995025 -0.900270 0.623878 Rotational constants (GHz): 2.0653400 0.3870000 0.3761300 Vibrational harmonic frequencies (cm-1): 24.0711 43.7843 54.6615 77.8264 106.4397 136.9654 170.5650 190.2744 247.7732 261.8250 292.4911 383.7893 453.8922 479.3689 494.1398 567.4050 651.9147 728.1097 792.9152 821.1816 899.5943 928.9544 952.1791 973.0895 996.4566 1017.7947 1070.3944 1102.2912 1116.6449 1143.0031 1153.5652 1244.5771 1247.6962 1286.9781 1298.6407 1353.5226 1371.6463 1398.4086 1426.0046 1431.0054 1474.6060 1483.6676 1494.2550 1518.9289 1548.1453 1766.1166 3074.1192 3090.9878 3100.1533 3140.9093 3144.0213 3154.0228 3162.3125 3174.2950 Zero-point correction (Hartree): 0.147439 isoprene1NO3-23epoxy-4-OO.mttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13201168 Electronic state : 2-A Cartesian coordinates (Angs): C -2.558973 0.046694 0.665393 C -1.378922 0.000952 -0.255045 C -0.244686 0.927046 -0.140095 O -1.218711 1.085569 -1.158511 C -0.156686 2.007468 0.901727 C 1.077305 0.458939 -0.697429 O 1.762509 -0.149983 0.406851 N 3.039282 -0.592098 0.104819 O 3.597663 -1.079389 1.034853 O 3.420322 -0.440004 -1.020553 O -3.703176 -0.564897 0.032065 H -2.363389 -0.500671 1.586624 H -2.871061 1.065822 0.873620 H -1.200014 -0.979467 -0.686584 H 0.386957 1.646239 1.773577 H -1.141792 2.345431 1.209972 H 0.381904 2.863159 0.493141 H 0.927971 -0.264803 -1.496021 H 1.660731 1.299487 -1.073211 O -3.544171 -1.848433 -0.077474 Rotational constants (GHz): 1.8097000 0.4057000 0.3766200 Vibrational harmonic frequencies (cm-1): 27.9017 49.5861 58.4967 94.8925 113.7082 132.2045 170.1257 190.4942 230.6151 253.7517 321.3767 386.2469 451.6927 485.5038 492.8021 581.2109 656.0826 730.4862 796.2518 820.6676 870.1059 938.4829 951.8978 965.2373 996.2748 1004.3350 1073.6449 1103.0904 1131.4578 1149.1986 1155.9417 1243.8239 1248.4192 1292.1909 1308.6151 1346.0052 1371.7606 1397.8610 1427.2028 1431.0961 1470.3477 1483.4713 1494.3448 1520.6029 1549.1930 1766.2499 3075.9200 3092.0447 3102.6196 3142.4689 3151.8313 3155.4284 3172.9355 3187.4808 Zero-point correction (Hartree): 0.147661 isoprene1NO3-23epoxy-4-OO.mttttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13102179 Electronic state : 2-A Cartesian coordinates (Angs): C -2.474090 -0.282181 0.428710 C -1.258255 -0.048304 -0.407601 C -0.176787 0.857783 0.002597 O -1.108552 1.235752 -0.996411 C -0.189342 1.636534 1.288412 C 1.190862 0.590682 -0.577067 O 1.841110 -0.274900 0.364993 N 3.150084 -0.586000 0.036063 O 3.677555 -1.291707 0.834563 O 3.583513 -0.126022 -0.981330 O -3.501108 -0.782750 -0.454087 H -2.297750 -1.041259 1.190888 H -2.846265 0.632853 0.881947 H -1.004538 -0.873893 -1.066616 H 0.331621 1.082595 2.068192 H -1.202610 1.848125 1.616812 H 0.325111 2.586818 1.141998 H 1.113282 0.104142 -1.547290 H 1.758241 1.515660 -0.678933 O -4.590268 -1.045387 0.198554 Rotational constants (GHz): 2.1274200 0.3639800 0.3495200 Vibrational harmonic frequencies (cm-1): 29.8487 49.0029 60.6839 94.2790 102.9804 120.5407 162.1238 167.9192 243.8412 247.5653 318.4944 366.9419 429.1117 460.0692 510.1318 567.9151 652.3229 728.4555 794.8362 820.4701 877.5953 933.7086 952.0253 993.1948 1000.1849 1020.5024 1060.1136 1100.3098 1132.7659 1144.7207 1157.9013 1247.8582 1254.0973 1290.3488 1292.9394 1350.3301 1372.0520 1400.8828 1426.8470 1431.4459 1479.0840 1485.3236 1495.7142 1520.1818 1553.8413 1766.7004 3075.6711 3093.1947 3093.3844 3141.8200 3142.6529 3155.4962 3164.5576 3181.5511 Zero-point correction (Hartree): 0.147435 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------------------- TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.b.mppd 9.667e+42 0.00 0.00 9.667e+42 25.2 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cmmu 8.158e+42 0.09 0.09 6.949e+42 18.1 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.pttu 1.616e+43 0.69 0.69 5.061e+42 13.2 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mttu 1.340e+43 0.58 0.58 5.051e+42 13.1 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cpmu 1.006e+43 0.86 0.86 2.375e+42 6.18 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ctmu 1.239e+43 1.17 1.17 1.720e+42 4.48 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cppd 1.680e+43 1.49 1.49 1.353e+42 3.52 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mmpu 1.290e+43 1.36 1.36 1.299e+42 3.38 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.b.pmmd 1.347e+43 1.53 1.53 1.015e+42 2.64 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mppd 1.776e+43 1.74 1.74 9.440e+41 2.46 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.b.mmtd 1.052e+43 1.50 1.50 8.403e+41 2.19 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ptmd 2.217e+43 2.04 2.04 7.101e+41 1.85 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mtmd 2.453e+43 2.33 2.33 4.813e+41 1.25 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cmpd 1.310e+43 2.41 2.41 2.238e+41 0.582 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ppmd 1.498e+43 2.51 2.51 2.176e+41 0.566 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ctmd 2.202e+43 2.81 2.81 1.910e+41 0.497 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.pmmd 2.269e+43 2.86 2.86 1.825e+41 0.475 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mmmd 1.428e+43 2.74 2.74 1.395e+41 0.363 Total 3.842e+43 100 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cmmu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.12113395 E(CCSD/Aug-CC-pVTZ) (Hartree): -699.99711154 T1 diagnostic: 0.022862 E(MP2/Aug-CC-pVTZ) (Hartree): -699.97296387 E(MP3/Aug-CC-pVTZ) (Hartree): -699.97228282 E(PMP2/Aug-CC-pVTZ) (Hartree): -699.98564245 E(PMP3/Aug-CC-pVTZ) (Hartree): -699.98109263 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.49023619 E(UHF/Aug-CC-pVTZ) (Hartree): -697.47493488 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08824476 Electronic state : 2-A Cartesian coordinates (Angs): O 3.368693 0.456706 0.324016 H 2.509464 1.208941 0.087856 C 1.312523 1.633226 -0.340191 O 3.044651 -0.618224 -0.479271 C 0.339842 0.582093 0.056209 C 2.097343 -1.421481 0.195359 C 0.717485 -0.829441 0.305442 H 1.172494 2.599423 0.135687 H 1.515843 1.677971 -1.405602 H 0.079335 -1.378568 0.993073 H 2.041751 -2.336113 -0.396616 H 2.468591 -1.659949 1.193932 C -0.888217 1.128838 0.766072 O -1.844629 0.105442 1.005358 N -2.665274 -0.187543 -0.093746 O -2.712491 0.609544 -0.979616 O -3.246648 -1.214276 0.040160 H -0.622392 1.490769 1.758118 H -1.335899 1.938847 0.194782 O 0.059658 -0.437683 -0.885941 Rotational constants (GHz): 2.2849600 0.5319200 0.4875200 Vibrational harmonic frequencies (cm-1): i1913.5789 44.8391 52.9385 81.5623 105.5581 183.3978 237.6060 253.5973 274.7988 368.7576 396.3379 420.8367 474.5747 516.1985 569.4905 632.2147 673.9318 686.9241 708.1228 757.6294 811.9521 831.2857 907.8123 921.9549 946.1373 956.8508 990.9300 1039.5188 1078.9112 1094.7795 1109.8163 1136.8172 1178.1895 1192.6920 1259.7293 1309.2604 1321.6212 1343.0667 1380.3103 1407.1590 1424.3879 1444.6884 1464.1024 1483.7472 1498.2333 1517.2062 1784.0730 3072.2387 3104.8821 3119.2469 3127.7650 3138.4507 3158.1265 3212.7751 Zero-point correction (Hartree): 0.141720 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cmpd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08434836 Electronic state : 2-A Cartesian coordinates (Angs): O 3.274621 -0.033319 -0.321887 H 2.551108 0.821454 -0.516236 C 1.390989 1.520256 -0.711841 O 2.508452 -1.141726 -0.635149 C 0.370997 0.843649 0.136606 C 1.688687 -1.453988 0.473936 C 0.523821 -0.514283 0.700248 H 1.663935 2.517870 -0.376851 H 1.251621 1.420124 -1.783819 H -0.391091 -1.036734 0.962063 H 1.299082 -2.444902 0.243577 H 2.298232 -1.503312 1.378288 C -1.014217 1.434844 -0.072735 O -2.066816 0.662267 0.503725 N -2.480957 -0.410637 -0.276232 O -1.960443 -0.556259 -1.345500 O -3.324180 -1.064368 0.247925 H -1.074676 2.377875 0.469098 H -1.210766 1.604085 -1.127778 O 0.720565 0.650296 1.491886 Rotational constants (GHz): 1.8176300 0.5813500 0.5344300 Vibrational harmonic frequencies (cm-1): i1797.4127 33.9413 64.4342 71.8683 83.9882 177.7012 208.5251 261.4982 291.2429 364.1580 383.7177 440.9278 461.0421 520.5814 527.5646 623.5669 663.8853 670.5731 717.1709 763.3323 811.8495 821.8702 911.2646 921.3979 928.9684 985.6087 1002.6736 1048.4248 1068.5076 1086.5527 1124.5913 1150.5409 1152.5986 1175.4348 1247.6982 1317.7304 1331.8084 1356.0476 1380.7056 1408.3561 1426.9095 1442.6594 1466.0178 1476.4342 1504.3524 1510.4465 1766.3174 3076.2949 3107.6583 3113.1183 3135.8110 3153.1113 3168.3332 3207.0626 Zero-point correction (Hartree): 0.141513 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cpmu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08710553 Electronic state : 2-A Cartesian coordinates (Angs): O 2.742227 -0.401739 1.229625 H 2.157318 0.608730 1.153140 C 1.430893 1.572473 0.579251 O 2.906401 -0.746666 -0.095887 C 0.373501 0.875247 -0.202692 C 1.734089 -1.394374 -0.546312 C 0.539229 -0.497213 -0.738122 H 1.082248 2.188938 1.401511 H 2.210666 2.021240 -0.028044 H -0.366882 -1.070137 -0.917159 H 2.008862 -1.822955 -1.511175 H 1.472210 -2.196898 0.145765 C -1.014610 1.428685 0.052292 O -2.066243 0.629804 -0.488428 N -2.445160 -0.440821 0.312414 O -1.896547 -0.568492 1.369822 O -3.291436 -1.111767 -0.184398 H -1.177241 1.587812 1.114759 H -1.121763 2.372169 -0.481729 O 0.664610 0.634852 -1.572042 Rotational constants (GHz): 1.7387200 0.5848700 0.5536800 Vibrational harmonic frequencies (cm-1): i1930.5814 34.3192 65.1645 80.6832 91.0199 179.8394 241.9609 253.1710 282.7832 346.1559 396.0806 446.9088 476.0277 504.1516 571.2498 630.5080 671.0378 697.4936 717.9784 760.0425 818.5793 830.0557 920.0887 921.4273 949.2338 957.2465 989.4524 1045.0665 1065.7377 1086.1786 1123.2490 1134.5019 1177.9702 1190.9811 1257.8271 1314.2538 1331.8731 1336.3964 1380.6141 1408.6616 1431.5745 1445.7707 1461.8287 1477.5889 1496.8289 1519.7462 1766.3130 3072.7448 3106.8102 3122.3529 3127.7767 3140.9596 3167.2798 3216.0199 Zero-point correction (Hartree): 0.141792 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.cppd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08571957 Electronic state : 2-A Cartesian coordinates (Angs): O -3.310823 0.412350 -0.614140 H -2.446764 1.129817 -0.445176 C -1.254217 1.681963 -0.056325 O -3.155037 -0.499137 0.414347 C -0.327886 0.546474 0.185189 C -2.132363 -1.413031 0.060230 C -0.727078 -0.878348 0.232916 H -0.994528 2.292384 -0.917011 H -1.543778 2.243424 0.827420 H -0.071457 -1.525000 0.807471 H -2.277865 -2.252172 0.739209 H -2.282236 -1.745926 -0.967773 C 0.913080 0.961429 0.969138 O 1.876000 -0.083403 0.995799 N 2.661805 -0.171902 -0.162196 O 2.671027 0.766145 -0.899303 O 3.256980 -1.197223 -0.225473 H 1.348371 1.867721 0.554654 H 0.662189 1.126034 2.015427 O -0.070121 -0.314218 -0.899448 Rotational constants (GHz): 2.2742000 0.5268600 0.4874400 Vibrational harmonic frequencies (cm-1): i1776.3597 28.4487 47.7884 68.0760 108.8832 172.3888 209.8146 262.6598 305.6427 357.0539 410.5313 422.6645 465.0092 504.8442 531.8680 616.4276 649.8524 682.7554 696.5752 761.3582 808.1728 818.3465 901.9316 919.2801 931.7345 993.6000 998.4635 1052.6558 1072.2639 1097.7918 1105.7718 1144.3112 1155.6347 1172.8894 1253.7504 1311.0656 1320.1284 1362.2975 1380.9146 1405.4021 1423.7871 1443.5699 1467.3572 1482.6950 1495.3241 1504.4700 1784.6420 3082.5906 3108.8449 3112.7979 3138.6514 3156.0992 3162.6107 3204.0669 Zero-point correction (Hartree): 0.141421 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ctmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08347994 Electronic state : 2-A Cartesian coordinates (Angs): O 3.569734 0.526749 0.001673 H 2.659022 1.199632 0.073321 C 1.374883 1.674611 0.026747 O 3.149254 -0.452293 -0.880111 C 0.491877 0.489077 0.211712 C 2.352975 -1.385913 -0.174396 C 0.947401 -0.918386 0.137446 H 1.367295 2.370608 0.861395 H 1.345087 2.139138 -0.953970 H 0.182227 -1.647773 -0.102359 H 2.297619 -2.244749 -0.842159 H 2.860057 -1.674272 0.747880 C -0.955354 0.838870 -0.078861 O -1.731605 -0.357552 0.011042 N -3.092305 -0.160500 -0.143179 O -3.467284 0.959584 -0.345094 O -3.721594 -1.165232 -0.055794 H -1.307512 1.560647 0.658054 H -1.052988 1.268128 -1.075236 O 0.704575 -0.265933 1.380714 Rotational constants (GHz): 2.4883200 0.4365600 0.4014300 Vibrational harmonic frequencies (cm-1): i1783.5841 34.5961 49.2691 69.2411 110.0153 152.5692 197.2913 234.8785 249.6502 314.4235 368.1963 421.7132 460.1523 513.9577 524.3011 614.5028 636.9074 682.2074 755.8311 787.9759 814.1570 819.5866 919.2240 932.6085 956.9787 993.6461 1001.0425 1049.4050 1079.6827 1094.8493 1118.1094 1150.6420 1153.2677 1172.6538 1250.5766 1298.1625 1321.4163 1365.3056 1378.7964 1408.1496 1433.6473 1445.6848 1468.5413 1497.6349 1502.0838 1506.3601 1765.9590 3080.3527 3086.7381 3114.5035 3138.6545 3141.5432 3170.6136 3208.1192 Zero-point correction (Hartree): 0.141284 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ctmu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08648643 Electronic state : 2-A Cartesian coordinates (Angs): O -3.235323 0.621979 -0.975016 H -2.409619 1.305324 -0.508395 C -1.405152 1.636454 0.311356 O -3.362887 -0.370899 -0.025226 C -0.495812 0.457667 0.334944 C -2.368119 -1.349295 -0.252851 C -0.961384 -0.928117 0.080974 H -0.985950 2.548854 -0.101010 H -1.981263 1.770092 1.221543 H -0.218556 -1.621711 -0.300698 H -2.648172 -2.181669 0.394329 H -2.409453 -1.672521 -1.294725 C 0.943105 0.839476 0.067245 O 1.712381 -0.359131 -0.042684 N 3.070334 -0.146413 -0.196665 O 3.448470 0.989877 -0.240388 O 3.694662 -1.155243 -0.272145 H 1.018101 1.411493 -0.857237 H 1.319923 1.443154 0.892992 O -0.688951 -0.465988 1.390440 Rotational constants (GHz): 2.4095200 0.4422900 0.4083500 Vibrational harmonic frequencies (cm-1): i1924.8863 42.6369 50.1271 87.7261 114.2114 165.5971 216.4414 231.9634 262.4057 314.5788 343.1969 430.7978 474.0053 509.4178 574.3255 624.4247 643.4988 713.9710 754.0875 788.7060 819.5550 831.2756 922.0310 946.0193 956.5919 961.3327 998.3921 1038.4105 1077.8282 1102.8118 1113.6112 1134.0056 1179.3736 1193.9527 1259.8220 1297.2607 1319.9418 1348.4621 1376.2920 1407.8486 1437.4639 1446.3369 1463.4481 1496.4833 1506.8422 1523.8370 1765.9874 3072.6078 3085.9080 3122.4548 3126.9370 3140.7278 3155.1917 3216.6823 Zero-point correction (Hartree): 0.141674 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mmmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08378752 Electronic state : 2-A Cartesian coordinates (Angs): O 2.668287 -1.441375 -0.539626 H 1.593162 -1.273635 -0.891674 C 0.304706 -0.831760 -0.928567 O 2.593515 -1.090029 0.797069 C 0.353859 0.553196 -0.386484 C 2.684987 0.316399 0.899455 C 1.454804 1.075328 0.449832 H 0.038803 -0.894934 -1.980039 H -0.180936 -1.568881 -0.296098 H 1.194696 1.897489 1.111471 H 2.838066 0.495400 1.963233 H 3.555347 0.668840 0.342671 C -0.985984 1.258282 -0.266009 O -1.832045 0.624307 0.698535 N -2.713848 -0.329303 0.201616 O -2.732141 -0.517425 -0.981220 O -3.356534 -0.845713 1.056679 H -0.836200 2.263177 0.123021 H -1.483786 1.310476 -1.230883 O 1.334362 1.417549 -0.926733 Rotational constants (GHz): 1.8254800 0.5228300 0.4903500 Vibrational harmonic frequencies (cm-1): i1839.2382 36.7131 52.1496 83.2168 86.9655 169.5712 212.5663 264.8109 288.4884 326.7151 427.7488 448.7832 467.3984 472.1560 545.9415 630.3217 669.0673 680.7474 694.7967 767.9863 814.0697 820.0313 911.7464 927.2536 948.1042 974.9191 1002.4833 1041.8482 1066.6529 1087.6013 1121.6848 1147.4496 1159.9221 1164.9217 1264.4810 1293.1506 1323.0990 1363.4656 1382.1055 1410.1666 1417.4958 1444.1719 1467.6745 1485.2867 1504.3009 1511.5117 1768.0295 3075.3624 3113.9484 3116.4205 3125.5895 3139.9791 3172.9717 3208.2702 Zero-point correction (Hartree): 0.141479 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mmpu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08613667 Electronic state : 2-A Cartesian coordinates (Angs): O 2.572891 1.686873 0.221413 H 1.442630 1.575964 -0.078371 C 0.318696 1.003385 -0.498457 O 3.158883 0.632116 -0.448074 C 0.354729 -0.395202 0.008126 C 3.008006 -0.537064 0.327478 C 1.610554 -1.099625 0.371362 H -0.461822 1.630758 -0.081956 H 0.460037 1.094449 -1.570781 H 1.517696 -1.895645 1.109011 H 3.662838 -1.269558 -0.146868 H 3.354917 -0.348244 1.345391 C -0.889671 -0.890436 0.704339 O -2.025922 -0.819863 -0.171259 N -2.889688 0.249256 0.019299 O -3.790517 0.251480 -0.754196 O -2.652464 1.021518 0.906273 H -0.790929 -1.951406 0.924009 H -1.088077 -0.332805 1.615356 O 0.951708 -1.363956 -0.845155 Rotational constants (GHz): 2.2251900 0.4828500 0.4369700 Vibrational harmonic frequencies (cm-1): i1914.6995 45.2572 53.9514 69.9999 93.3623 166.0266 240.7883 255.7974 260.7219 303.3660 390.5587 432.4579 475.7339 520.9807 573.3494 633.5229 664.5496 687.7046 740.0813 779.1631 813.4898 844.3855 917.4066 925.3536 947.1134 972.3524 1001.5491 1036.6608 1047.3227 1074.1496 1103.3115 1138.6985 1179.9471 1195.2074 1279.7300 1304.3578 1319.9805 1362.0644 1375.6409 1408.6029 1423.5508 1445.7262 1465.2932 1473.5492 1497.6432 1505.1075 1765.1926 3070.4114 3110.0190 3116.1582 3126.2553 3129.9450 3178.0570 3225.4249 Zero-point correction (Hartree): 0.141627 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mppd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08533770 Electronic state : 2-A Cartesian coordinates (Angs): O -2.846960 -0.438545 1.131914 H -1.959356 0.210889 1.419061 C -0.734795 0.823117 1.411941 O -2.260596 -1.405504 0.334131 C -0.325699 0.882957 -0.016751 C -2.092824 -0.877831 -0.967325 C -0.959254 0.115053 -1.110200 H -0.958559 1.792200 1.851103 H -0.146727 0.164932 2.043376 H -0.326759 -0.067404 -1.972831 H -1.872015 -1.750569 -1.580696 H -3.027425 -0.423779 -1.301314 C 1.090425 1.386155 -0.242884 O 2.062806 0.673721 0.528485 N 2.425587 -0.565734 0.017168 O 1.968553 -0.886031 -1.043345 O 3.174775 -1.155843 0.724883 H 1.344158 1.367967 -1.300158 H 1.177807 2.402627 0.138391 O -1.233246 1.498023 -0.909293 Rotational constants (GHz): 1.5977500 0.5938500 0.5634900 Vibrational harmonic frequencies (cm-1): i1799.3772 37.6062 40.3649 69.6098 91.6759 176.8092 210.0430 253.0158 331.5296 334.5265 399.1408 440.2022 465.3449 476.0953 519.2592 625.2133 656.5779 673.5816 713.0121 769.4744 818.7654 820.7457 916.2232 929.1868 948.4417 975.6713 997.1300 1049.4937 1065.6226 1082.2720 1118.7704 1147.5702 1162.6414 1163.2656 1268.2573 1291.7510 1322.7027 1362.6998 1385.3520 1412.6314 1417.5978 1448.6745 1467.7612 1483.1635 1500.2672 1506.9346 1769.6373 3077.1674 3105.1968 3114.0864 3137.3958 3157.0232 3164.9755 3208.9039 Zero-point correction (Hartree): 0.141431 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mtmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08427619 Electronic state : 2-A Cartesian coordinates (Angs): O -3.177459 -0.895187 0.728254 H -2.171003 -0.743966 1.236488 C -0.854756 -0.444775 1.459424 O -2.815506 -1.112875 -0.589489 C -0.471964 0.520419 0.395355 C -2.576055 0.137097 -1.204811 C -1.266780 0.794146 -0.821342 H -0.882793 -0.016554 2.458130 H -0.382342 -1.419415 1.391260 H -0.702858 1.167446 -1.671920 H -2.555831 -0.090426 -2.269919 H -3.405014 0.814391 -0.992535 C 1.011622 0.820181 0.317911 O 1.629463 -0.402715 -0.103198 N 3.011639 -0.339718 -0.172617 O 3.526556 0.707356 0.099253 O 3.510391 -1.365684 -0.506561 H 1.202278 1.611251 -0.405327 H 1.400902 1.115598 1.291886 O -1.253097 1.691265 0.283120 Rotational constants (GHz): 2.0618900 0.4498400 0.4283200 Vibrational harmonic frequencies (cm-1): i1792.8936 40.3027 45.5887 54.0986 107.2693 152.3269 215.9207 237.8359 256.4179 341.9123 358.3465 439.2372 466.9547 479.1325 521.8647 625.1989 640.3391 683.4506 748.3351 783.1672 820.2584 827.1672 926.8777 942.2890 964.5577 975.9613 1008.8811 1052.4945 1074.2357 1095.4162 1120.8152 1149.6232 1154.4835 1167.1622 1244.3768 1281.3739 1322.5816 1363.5098 1378.9306 1411.0417 1425.6091 1445.1859 1468.0298 1498.4166 1507.1622 1516.3318 1767.2705 3079.5718 3088.6931 3115.6021 3129.9029 3144.2793 3149.7381 3212.2149 Zero-point correction (Hartree): 0.141310 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.mttu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08738007 Electronic state : 2-A Cartesian coordinates (Angs): O -3.045062 1.243454 -0.750366 H -1.942832 1.505135 -0.443783 C -0.762389 1.361826 0.157196 O -3.416671 0.350276 0.235025 C -0.443581 -0.089676 0.089913 C -2.967492 -0.937626 -0.128241 C -1.478599 -1.147726 -0.028503 H -0.083786 2.011029 -0.385378 H -1.029819 1.714681 1.148017 H -1.164142 -2.076043 -0.502472 H -3.463195 -1.611554 0.572001 H -3.296951 -1.165810 -1.143810 C 0.910025 -0.441283 -0.468877 O 1.861061 0.272395 0.336459 N 3.175800 0.083381 -0.048445 O 3.952436 0.683383 0.622081 O 3.375560 -0.639686 -0.984241 H 1.094274 -1.510638 -0.391066 H 1.000879 -0.122787 -1.507232 O -0.838926 -0.884917 1.199031 Rotational constants (GHz): 2.6441400 0.4132900 0.3939200 Vibrational harmonic frequencies (cm-1): i1921.0205 45.5044 55.2987 74.7025 102.7288 160.6938 221.8114 228.5593 264.9962 310.2265 357.4066 412.9056 475.5545 519.6103 570.3002 623.1923 648.0627 713.3697 751.8306 814.6338 821.5815 844.8011 923.8071 946.0838 958.0775 968.6202 1008.6050 1031.8521 1048.7446 1093.3949 1101.1212 1137.0803 1179.1367 1195.7186 1263.5118 1293.1455 1319.2758 1359.1258 1372.4141 1409.0702 1431.6775 1446.9469 1464.9686 1499.1563 1501.4531 1516.1107 1764.7577 3070.7453 3092.6260 3115.1343 3126.9845 3129.2611 3157.2969 3222.3622 Zero-point correction (Hartree): 0.141625 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.pmmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08338254 Electronic state : 2-A Cartesian coordinates (Angs): O -2.852634 1.514168 -0.322727 H -1.689447 1.486373 -0.368461 C -0.388119 1.133522 -0.489720 O -3.189261 0.449619 0.488919 C -0.251702 -0.222822 0.093338 C -2.815563 -0.762286 -0.155053 C -1.407219 -1.152369 0.231058 H -0.274526 1.168477 -1.568683 H 0.128301 1.925076 0.042596 H -1.330180 -1.886010 1.029579 H -3.524760 -1.510589 0.194957 H -2.906671 -0.643948 -1.234261 C 0.825661 -0.408738 1.146533 O 1.975066 0.426392 0.974914 N 2.763738 0.110134 -0.125109 O 2.430538 -0.830624 -0.784110 O 3.689072 0.844811 -0.258469 H 0.459971 -0.080404 2.117802 H 1.116526 -1.457281 1.186965 O -0.440747 -1.316426 -0.783735 Rotational constants (GHz): 2.2732900 0.5022800 0.4660800 Vibrational harmonic frequencies (cm-1): i1869.2799 28.3260 45.2338 62.8906 96.5976 153.7942 228.1530 284.2295 338.9990 358.7033 359.2165 414.3163 429.0575 490.6447 498.0713 608.4536 632.6977 663.8625 713.2945 799.7321 820.0585 826.4636 913.3264 935.9161 961.5834 999.4953 1014.0947 1066.6205 1084.5240 1090.7246 1106.2875 1120.1232 1151.5582 1163.3368 1289.6831 1293.2200 1305.0813 1353.7448 1377.2077 1388.5134 1415.6548 1451.3222 1475.5813 1476.7051 1478.8546 1487.0185 1771.7250 3091.6017 3100.7927 3127.0984 3127.7354 3153.1320 3160.7063 3219.3947 Zero-point correction (Hartree): 0.141258 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ppmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08414625 Electronic state : 2-A Cartesian coordinates (Angs): O 2.659163 -1.510751 -0.576661 H 1.516594 -1.441484 -0.554276 C 0.250129 -1.044734 -0.261309 O 3.019418 -0.823959 0.569139 C 0.332688 0.420506 -0.016000 C 2.984009 0.561939 0.293375 C 1.595206 1.160326 0.213373 H -0.290351 -1.316361 -1.164760 H 0.017766 -1.652556 0.606652 H 1.500849 2.095339 0.760844 H 3.514825 1.014255 1.130384 H 3.524577 0.764887 -0.632777 C -0.907675 1.058308 0.575659 O -2.056343 0.832495 -0.252838 N -2.829421 -0.274789 0.069165 O -3.726962 -0.443330 -0.690367 O -2.528373 -0.911061 1.039710 H -1.099465 0.704729 1.584957 H -0.796736 2.140607 0.566203 O 0.932066 1.191109 -1.040480 Rotational constants (GHz): 2.1758100 0.4932800 0.4501000 Vibrational harmonic frequencies (cm-1): i1820.7822 40.9099 55.4436 66.3262 86.0574 170.6959 209.9745 259.7834 272.5238 366.7427 388.6112 433.1413 457.5620 520.5687 537.2380 629.0413 658.2788 688.8382 709.3785 777.8196 814.1682 826.2586 912.9433 919.7729 940.1469 972.9320 1012.0853 1050.7371 1061.5005 1083.6579 1104.6321 1142.1381 1154.9742 1176.7384 1268.8770 1309.5666 1322.3211 1362.2252 1384.1079 1407.5474 1420.7987 1449.5855 1467.1676 1472.0092 1498.9984 1506.4944 1766.5918 3076.5156 3114.3158 3115.7001 3120.3174 3139.5524 3178.3264 3213.0194 Zero-point correction (Hartree): 0.141464 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.ptmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08478780 Electronic state : 2-A Cartesian coordinates (Angs): O 3.147953 1.403424 -0.323021 H 2.027258 1.503338 -0.031665 C 0.773379 1.314856 0.450362 O 3.241661 0.151692 -0.899972 C 0.441716 -0.116939 0.244947 C 2.961977 -0.835166 0.084125 C 1.486357 -1.165743 0.094704 H 0.912698 1.599971 1.487831 H 0.179596 2.014678 -0.127870 H 1.201861 -2.045531 -0.474622 H 3.541257 -1.710864 -0.203967 H 3.291360 -0.480402 1.060094 C -0.868044 -0.407144 -0.438715 O -1.872194 0.242134 0.356692 N -3.156787 0.098469 -0.135682 O -3.290483 -0.538085 -1.143099 O -3.977871 0.643713 0.528639 H -0.880337 0.002401 -1.448434 H -1.059839 -1.477515 -0.468922 O 0.764851 -1.007196 1.298859 Rotational constants (GHz): 2.4364200 0.4141400 0.3990400 Vibrational harmonic frequencies (cm-1): i1859.3627 37.0719 49.5984 65.7972 96.3286 156.2912 193.1615 256.3017 281.9659 352.3342 364.7639 417.4756 433.8349 490.1544 503.2522 604.9957 637.4078 648.8512 737.1451 819.8691 820.9534 850.9971 930.9529 956.1661 971.2527 997.8679 1014.0558 1075.7169 1081.4471 1098.6833 1108.7266 1118.5156 1149.8407 1159.9717 1264.2236 1291.2372 1299.4498 1355.9233 1374.9069 1390.0365 1431.9994 1449.8682 1478.3658 1482.1997 1489.7594 1502.5036 1764.6543 3092.5154 3095.0883 3130.3369 3138.6316 3155.6638 3158.9987 3221.2367 Zero-point correction (Hartree): 0.141359 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.a.pttu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08716829 Electronic state : 2-A Cartesian coordinates (Angs): O -2.577243 1.664539 0.117463 H -1.711963 1.330419 0.827483 C -0.858604 0.509055 1.447458 O -3.261321 0.483324 -0.091134 C -0.479514 -0.523370 0.446689 C -2.619972 -0.235433 -1.123050 C -1.303508 -0.858676 -0.738483 H -0.048130 1.155437 1.767627 H -1.506307 0.148961 2.240948 H -0.763015 -1.249652 -1.598340 H -3.321343 -1.028913 -1.385126 H -2.471862 0.416656 -1.985861 C 0.997564 -0.831097 0.352081 O 1.606416 0.374209 -0.130116 N 2.988292 0.312829 -0.213452 O 3.479453 1.326859 -0.592127 O 3.509842 -0.721662 0.091465 H 1.407283 -1.086294 1.329017 H 1.175327 -1.650404 -0.342121 O -1.268877 -1.700880 0.395997 Rotational constants (GHz): 2.0383600 0.4632900 0.4281100 Vibrational harmonic frequencies (cm-1): i1913.6779 47.5278 48.8361 55.6406 117.9808 167.8454 218.9579 237.1184 271.8169 324.5325 347.8622 451.7254 460.6129 482.3711 563.1033 635.8002 646.4480 710.5876 743.6843 787.9259 821.0571 856.6731 920.9324 946.0184 952.9116 980.6167 1009.2949 1037.9244 1069.0962 1101.9860 1103.8304 1135.1124 1174.3871 1186.4984 1245.8362 1290.2228 1320.5364 1362.3755 1367.8357 1408.7246 1427.5093 1443.3980 1464.2202 1499.6056 1512.3983 1518.2178 1767.6488 3072.0363 3090.6250 3120.5278 3122.9223 3127.2251 3151.9925 3219.1724 Zero-point correction (Hartree): 0.141588 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.b.mmtd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08627171 Electronic state : 2-A Cartesian coordinates (Angs): O -1.961920 -1.630003 0.590573 H -1.370226 -0.864439 1.266160 C -0.885683 0.314297 1.635068 O -2.721062 -0.795353 -0.204049 C -0.320763 0.918361 0.399028 C -1.933427 -0.371923 -1.296958 C -0.845207 0.613657 -0.958744 H -1.809255 0.774568 1.972113 H -0.168063 0.080507 2.412308 H -0.142198 0.747396 -1.778178 H -1.489747 -1.242186 -1.784645 H -2.638767 0.104311 -1.979664 C 1.120905 1.406868 0.462950 O 2.009849 0.724812 -0.433935 N 2.241159 -0.597181 -0.094977 O 2.943435 -1.165227 -0.867083 O 1.723256 -1.005876 0.907364 H 1.163404 2.430326 0.097493 H 1.520493 1.353625 1.472327 O -1.189646 1.810222 -0.300512 Rotational constants (GHz): 1.5023700 0.6751700 0.6089900 Vibrational harmonic frequencies (cm-1): i1931.0285 30.9473 46.7762 76.9156 134.3005 174.5959 250.6098 261.3957 280.7058 355.9630 394.7534 464.2948 482.3211 489.3839 581.6617 635.9229 664.5529 704.4160 723.4104 768.2013 821.9940 850.2269 921.3949 929.3523 946.6005 970.9867 999.0498 1030.2431 1047.0841 1075.0446 1105.9427 1135.1451 1176.5625 1189.1513 1273.1512 1303.3951 1319.1903 1352.5568 1380.9504 1408.8774 1425.8901 1442.6987 1464.4073 1486.8186 1489.6656 1517.8210 1764.1902 3071.0079 3114.6816 3125.6151 3128.1918 3129.9543 3174.1866 3229.2113 Zero-point correction (Hartree): 0.141981 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.b.mppd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.12143067 E(CCSD/Aug-CC-pVTZ) (Hartree): -699.99757204 T1 diagnostic: 0.022617 E(MP2/Aug-CC-pVTZ) (Hartree): -699.97329749 E(MP3/Aug-CC-pVTZ) (Hartree): -699.97300664 E(PMP2/Aug-CC-pVTZ) (Hartree): -699.98578531 E(PMP3/Aug-CC-pVTZ) (Hartree): -699.98164226 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.49150973 E(UHF/Aug-CC-pVTZ) (Hartree): -697.47638621 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08851213 Electronic state : 2-A Cartesian coordinates (Angs): O -1.987333 -1.636939 0.771570 H -1.301437 -0.882172 1.346238 C -0.710763 0.283318 1.625858 O -2.817042 -0.795704 0.057700 C -0.336220 0.875847 0.314335 C -2.162530 -0.417519 -1.136114 C -1.022574 0.549577 -0.958225 H -1.545639 0.775682 2.115227 H 0.121562 0.030341 2.274210 H -0.421449 0.655394 -1.857157 H -1.797494 -1.308726 -1.650102 H -2.938710 0.056011 -1.738979 C 1.076454 1.418439 0.224136 O 2.057558 0.475040 0.668498 N 2.366219 -0.526825 -0.243348 O 1.860012 -0.466924 -1.327915 O 3.125536 -1.329347 0.191695 H 1.299666 1.764158 -0.782297 H 1.197847 2.239554 0.929200 O -1.269241 1.766319 -0.280652 Rotational constants (GHz): 1.5614900 0.6218000 0.5764100 Vibrational harmonic frequencies (cm-1): i1920.2881 38.0949 49.3298 88.6510 100.3403 192.4562 233.1748 265.3822 280.9444 360.1966 398.9432 434.1025 461.2899 486.3309 566.2126 636.5026 663.1319 689.5797 725.1930 770.4396 819.4909 849.1212 914.9070 923.7227 948.6307 974.4644 1001.5612 1040.3736 1058.8109 1073.6568 1123.4867 1135.2689 1177.9625 1189.1385 1276.3672 1296.2442 1318.9473 1362.9065 1371.7355 1406.7307 1417.9593 1443.8759 1463.9855 1486.3766 1498.7535 1518.2540 1770.2142 3071.5258 3105.2025 3123.1694 3126.4079 3146.1006 3164.5540 3218.6845 Zero-point correction (Hartree): 0.141836 TS.isoprene1NO3-23epoxy-4-OOE.1-6Hshift.b.pmmd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08573403 Electronic state : 2-A Cartesian coordinates (Angs): O -2.774601 1.504986 0.226308 H -1.608721 1.592338 0.093920 C -0.372874 1.215697 -0.219627 O -3.085140 0.452765 -0.610232 C -0.258807 -0.202530 0.209909 C -2.874066 -0.758402 0.084897 C -1.429448 -1.109565 0.330232 H -0.424581 1.348368 -1.295951 H 0.274387 1.916397 0.296406 H -1.323896 -1.929308 1.040861 H -3.406913 -0.728737 1.037441 H -3.317949 -1.523557 -0.553668 C 0.892631 -0.540784 1.140396 O 2.052664 0.282302 0.981833 N 2.739613 0.093008 -0.212074 O 2.323174 -0.746579 -0.954519 O 3.675212 0.817829 -0.327934 H 0.617798 -0.331063 2.172694 H 1.151147 -1.592509 1.025950 O -0.551705 -1.189990 -0.766453 Rotational constants (GHz): 2.2914600 0.5074900 0.4750100 Vibrational harmonic frequencies (cm-1): i1929.9629 31.8066 61.0740 66.9461 99.3426 176.5935 240.7170 253.0320 280.9785 344.7395 372.6813 400.0235 474.2162 511.4438 571.6534 636.0968 653.2087 705.0009 739.9514 786.2783 819.6752 827.3833 918.0560 925.5170 948.6702 956.9543 995.1519 1036.0816 1054.5159 1075.3143 1111.6141 1135.9626 1178.8383 1196.0137 1288.0575 1300.0811 1317.7548 1353.9199 1375.9567 1406.5575 1414.4111 1449.0540 1463.4475 1474.0864 1496.0164 1510.2023 1772.1009 3069.5718 3098.3055 3101.7731 3126.0290 3127.5627 3157.9130 3221.9286 Zero-point correction (Hartree): 0.141498 ################################################################################# (R,S)-1-NO3-isoprene-3,4-epoxide-2-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- isoprene1NO3-34epoxy-2-OO.ptpttp 3.508e+43 0.22 0.22 2.428e+43 7.95 isoprene1NO3-34epoxy-2-OO.ptcttt 3.455e+43 0.29 0.29 2.132e+43 6.98 isoprene1NO3-34epoxy-2-OO.ptcttm 3.298e+43 0.28 0.28 2.064e+43 6.76 isoprene1NO3-34epoxy-2-OO.phcptt 1.915e+43 0.00 0.00 1.915e+43 6.27 isoprene1NO3-34epoxy-2-OO.phcttt 3.789e+43 0.43 0.43 1.838e+43 6.01 isoprene1NO3-34epoxy-2-OO.ptpttm 3.667e+43 0.56 0.56 1.431e+43 4.68 isoprene1NO3-34epoxy-2-OO.pmpttt 3.896e+43 0.60 0.60 1.415e+43 4.63 isoprene1NO3-34epoxy-2-OO.pmpmmm 2.097e+43 0.34 0.34 1.179e+43 3.86 isoprene1NO3-34epoxy-2-OO.pcmmmp 1.915e+43 0.31 0.31 1.138e+43 3.72 isoprene1NO3-34epoxy-2-OO.pcptpm 3.708e+43 0.81 0.81 9.516e+42 3.11 isoprene1NO3-34epoxy-2-OO.pmpttm 2.875e+43 0.68 0.68 9.187e+42 3.01 isoprene1NO3-34epoxy-2-OO.plpmtp 2.235e+43 0.56 0.56 8.687e+42 2.84 isoprene1NO3-34epoxy-2-OO.pmmtpp 2.745e+43 0.68 0.68 8.653e+42 2.83 isoprene1NO3-34epoxy-2-OO.plcmtm 3.191e+43 0.91 0.91 6.850e+42 2.24 isoprene1NO3-34epoxy-2-OO.plpmmm 2.989e+43 0.88 0.88 6.794e+42 2.22 isoprene1NO3-34epoxy-2-OO.pmpptt 2.019e+43 0.68 0.68 6.407e+42 2.1 isoprene1NO3-34epoxy-2-OO.pcptmp 2.918e+43 0.95 0.95 5.888e+42 1.93 isoprene1NO3-34epoxy-2-OO.ppmmmt 4.904e+43 1.29 1.29 5.541e+42 1.81 isoprene1NO3-34epoxy-2-OO.plpptm 3.366e+43 1.13 1.13 5.026e+42 1.64 isoprene1NO3-34epoxy-2-OO.pmpppm 2.064e+43 0.84 0.84 4.960e+42 1.62 isoprene1NO3-34epoxy-2-OO.ptpptp 3.108e+43 1.11 1.11 4.805e+42 1.57 isoprene1NO3-34epoxy-2-OO.phpttp 3.394e+43 1.16 1.16 4.805e+42 1.57 isoprene1NO3-34epoxy-2-OO.ptcmtt 3.117e+43 1.13 1.13 4.650e+42 1.52 isoprene1NO3-34epoxy-2-OO.phptmp 3.346e+43 1.20 1.20 4.375e+42 1.43 isoprene1NO3-34epoxy-2-OO.pmpptp 3.474e+43 1.24 1.24 4.245e+42 1.39 isoprene1NO3-34epoxy-2-OO.ptcptt 2.897e+43 1.39 1.39 2.755e+42 0.902 isoprene1NO3-34epoxy-2-OO.pmpptm 4.588e+43 1.73 1.73 2.455e+42 0.804 isoprene1NO3-34epoxy-2-OO.pmpmtt 1.427e+43 1.13 1.13 2.117e+42 0.693 isoprene1NO3-34epoxy-2-OO.pmpppp 2.829e+43 1.54 1.54 2.083e+42 0.682 isoprene1NO3-34epoxy-2-OO.phpptt 3.228e+43 1.63 1.63 2.053e+42 0.672 isoprene1NO3-34epoxy-2-OO.phmmmp 2.269e+43 1.43 1.43 2.033e+42 0.665 isoprene1NO3-34epoxy-2-OO.ptpmtp 1.045e+43 1.00 1.00 1.920e+42 0.628 isoprene1NO3-34epoxy-2-OO.phmpmm 2.148e+43 1.44 1.44 1.892e+42 0.619 isoprene1NO3-34epoxy-2-OO.phcttm 4.874e+43 1.93 1.93 1.883e+42 0.616 isoprene1NO3-34epoxy-2-OO.plcmtp 2.255e+43 1.48 1.48 1.864e+42 0.61 isoprene1NO3-34epoxy-2-OO.ptpmtt 1.177e+43 1.09 1.09 1.857e+42 0.608 isoprene1NO3-34epoxy-2-OO.ppcmmt 3.339e+43 1.72 1.72 1.832e+42 0.6 isoprene1NO3-34epoxy-2-OO.ptcttp 5.649e+43 2.06 2.06 1.733e+42 0.567 isoprene1NO3-34epoxy-2-OO.phcmtt 3.366e+43 1.78 1.78 1.654e+42 0.541 isoprene1NO3-34epoxy-2-OO.ptpmtm 1.112e+43 1.17 1.17 1.544e+42 0.505 isoprene1NO3-34epoxy-2-OO.ppptmm 3.878e+43 2.04 2.04 1.230e+42 0.402 isoprene1NO3-34epoxy-2-OO.pmcmmp 1.088e+43 1.31 1.31 1.181e+42 0.387 isoprene1NO3-34epoxy-2-OO.phpttm 4.443e+43 2.15 2.15 1.175e+42 0.385 isoprene1NO3-34epoxy-2-OO.phpmtp 3.737e+43 2.05 2.05 1.173e+42 0.384 isoprene1NO3-34epoxy-2-OO.plpptt 1.977e+43 1.68 1.68 1.166e+42 0.382 isoprene1NO3-34epoxy-2-OO.phpttt 9.569e+43 2.67 2.67 1.059e+42 0.347 isoprene1NO3-34epoxy-2-OO.pmcptt 6.582e+42 1.08 1.08 1.058e+42 0.346 isoprene1NO3-34epoxy-2-OO.plpttt 4.527e+43 2.25 2.25 1.016e+42 0.332 isoprene1NO3-34epoxy-2-OO.pmptpt 4.228e+43 2.23 2.23 9.826e+41 0.322 isoprene1NO3-34epoxy-2-OO.phcttp 3.079e+43 2.06 2.06 9.458e+41 0.31 isoprene1NO3-34epoxy-2-OO.pmcmpm 1.424e+43 1.63 1.63 9.080e+41 0.297 isoprene1NO3-34epoxy-2-OO.phpmtm 3.213e+43 2.19 2.19 8.008e+41 0.262 isoprene1NO3-34epoxy-2-OO.ptppmt 4.236e+43 2.42 2.42 7.084e+41 0.232 isoprene1NO3-34epoxy-2-OO.phcptp 2.285e+43 2.07 2.07 6.884e+41 0.225 isoprene1NO3-34epoxy-2-OO.phcmtp 1.833e+43 1.95 1.95 6.848e+41 0.224 isoprene1NO3-34epoxy-2-OO.ppcmtm 4.884e+43 2.60 2.60 6.018e+41 0.197 isoprene1NO3-34epoxy-2-OO.plpmtt 3.634e+43 2.46 2.46 5.698e+41 0.186 isoprene1NO3-34epoxy-2-OO.pmcptm 6.462e+42 1.44 1.44 5.639e+41 0.185 isoprene1NO3-34epoxy-2-OO.pmmttt 3.478e+43 2.59 2.59 4.371e+41 0.143 isoprene1NO3-34epoxy-2-OO.pppppt 2.704e+43 2.47 2.47 4.154e+41 0.136 isoprene1NO3-34epoxy-2-OO.ppcmmm 3.560e+43 2.69 2.69 3.785e+41 0.124 isoprene1NO3-34epoxy-2-OO.ppmppm 5.114e+43 2.94 2.94 3.582e+41 0.117 isoprene1NO3-34epoxy-2-OO.ptcptp 1.131e+43 2.09 2.09 3.319e+41 0.109 isoprene1NO3-34epoxy-2-OO.plmptp 5.596e+43 3.13 3.13 2.856e+41 0.0935 isoprene1NO3-34epoxy-2-OO.phpmmp 1.420e+43 2.35 2.35 2.663e+41 0.0872 isoprene1NO3-34epoxy-2-OO.phpmtt 1.679e+43 2.56 2.56 2.216e+41 0.0725 isoprene1NO3-34epoxy-2-OO.plcptm 1.130e+43 2.38 2.38 2.040e+41 0.0668 isoprene1NO3-34epoxy-2-OO.plcptt 1.117e+43 2.57 2.57 1.462e+41 0.0479 isoprene1NO3-34epoxy-2-OO.phpptp 1.837e+43 2.94 2.94 1.288e+41 0.0422 isoprene1NO3-34epoxy-2-OO.pmmptp 7.250e+42 2.74 2.74 7.086e+40 0.0232 isoprene1NO3-34epoxy-2-OO.pccttt 3.289e+43 3.66 3.66 6.850e+40 0.0224 isoprene1NO3-34epoxy-2-OO.pmmmtm 2.092e+43 3.41 3.41 6.587e+40 0.0216 isoprene1NO3-34epoxy-2-OO.phpptm 5.561e+43 4.03 4.03 6.141e+40 0.0201 isoprene1NO3-34epoxy-2-OO.phcmtm 2.569e+43 3.75 3.75 4.606e+40 0.0151 isoprene1NO3-34epoxy-2-OO.pccttm 2.960e+43 3.98 3.98 3.542e+40 0.0116 isoprene1NO3-34epoxy-2-OO.phmptp 1.371e+43 3.87 3.87 1.976e+40 0.00647 isoprene1NO3-34epoxy-2-OO.pccmtt 6.745e+42 3.46 3.46 1.961e+40 0.00642 isoprene1NO3-34epoxy-2-OO.pmmttp 2.467e+43 4.37 4.37 1.535e+40 0.00502 isoprene1NO3-34epoxy-2-OO.plmptt 2.872e+43 4.92 4.92 7.136e+39 0.00234 isoprene1NO3-34epoxy-2-OO.pmcmtm 7.354e+42 4.16 4.16 6.575e+39 0.00215 isoprene1NO3-34epoxy-2-OO.pmmmtp 1.380e+43 5.01 5.01 2.916e+39 0.000954 isoprene1NO3-34epoxy-2-OO.ptmptt 1.814e+43 5.61 5.61 1.403e+39 0.000459 isoprene1NO3-34epoxy-2-OO.pccttp 4.446e+43 6.31 6.31 1.052e+39 0.000344 Total 3.056e+44 100 isoprene1NO3-34epoxy-2-OO.pccmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12563751 Electronic state : 2-A Cartesian coordinates (Angs): O 0.542943 1.520543 -1.029268 C 0.116559 2.401175 -0.003474 C -0.776883 1.379943 -0.557123 C -1.165512 0.111429 0.158693 C -0.191231 -0.449144 1.199459 O 1.174507 -0.050772 1.109472 N 1.904867 -0.641499 0.080861 O 3.008826 -0.212740 0.000269 O 1.357994 -1.488404 -0.558266 H 0.589844 2.245478 0.956997 H -0.023507 3.429279 -0.311824 H -1.536566 1.697156 -1.266048 C -2.530912 0.282438 0.809904 H -0.467891 -0.064530 2.178872 H -0.281931 -1.534165 1.205263 H -3.274113 0.529922 0.053916 H -2.489863 1.084546 1.545365 H -2.828887 -0.642193 1.301080 O -1.329733 -0.839808 -0.951687 O -1.721198 -2.005075 -0.554821 Rotational constants (GHz): 1.3411200 0.9035900 0.6920900 Vibrational harmonic frequencies (cm-1): 52.0949 84.4414 101.5316 115.3345 162.4836 217.0145 244.0188 252.9818 277.9940 316.0818 323.5180 359.9936 395.7697 480.2222 513.8851 600.3445 672.3653 718.5296 764.9449 815.5622 850.7548 914.1433 933.2529 946.7960 972.6450 998.1812 1039.2766 1106.0868 1114.3591 1157.4780 1161.4766 1184.2668 1186.3129 1284.1552 1308.5469 1339.3887 1352.5597 1385.4207 1406.3272 1420.1465 1471.9650 1478.8882 1492.5098 1505.6924 1549.6681 1785.4133 3074.7631 3108.7698 3141.1485 3147.1510 3156.0466 3159.7341 3161.9563 3239.4702 Zero-point correction (Hartree): 0.148090 isoprene1NO3-34epoxy-2-OO.pccttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12430227 Electronic state : 2-A Cartesian coordinates (Angs): O -0.876433 1.921691 -0.551251 C -0.744379 2.104169 0.843719 C -1.542895 1.008313 0.283576 C -1.091378 -0.435605 0.294710 C 0.371694 -0.702658 0.592073 O 1.184068 0.070378 -0.293654 N 2.540419 -0.166315 -0.140327 O 3.212445 0.456745 -0.895336 O 2.871115 -0.941238 0.714342 H 0.245833 1.907840 1.237824 H -1.255780 2.967092 1.251678 H -2.623010 1.108795 0.279026 C -1.937375 -1.221713 1.284469 H 0.592884 -0.443516 1.626933 H 0.576096 -1.762089 0.442139 H -2.979647 -1.178351 0.976731 H -1.844331 -0.786559 2.278882 H -1.622528 -2.263581 1.318653 O -1.287120 -1.003447 -1.041968 O -2.504882 -0.866688 -1.459740 Rotational constants (GHz): 1.4533900 0.6349400 0.5678200 Vibrational harmonic frequencies (cm-1): 47.6671 55.3992 75.6334 109.0591 142.0507 174.5448 200.2012 231.1865 239.8261 293.7452 329.8003 343.8069 364.4710 447.0709 546.2230 631.9863 650.3921 729.7533 784.2437 819.6705 866.0708 943.3133 948.3967 955.2980 978.6778 1013.9118 1038.6451 1100.5631 1114.6169 1157.0809 1167.5927 1185.6383 1191.7967 1285.6667 1290.8153 1321.1543 1354.7063 1381.6380 1406.2814 1428.8496 1465.7788 1489.5732 1505.6043 1508.6649 1546.6441 1765.9237 3076.3824 3093.3293 3133.2484 3145.0123 3154.9627 3161.7960 3168.1937 3223.3428 Zero-point correction (Hartree): 0.147593 isoprene1NO3-34epoxy-2-OO.pccttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12048671 Electronic state : 2-A Cartesian coordinates (Angs): O 1.059717 1.829182 0.737115 C 0.974452 2.123627 -0.643989 C 1.717462 0.960693 -0.147087 C 1.242233 -0.469881 -0.274566 C -0.227356 -0.713273 -0.575223 O -1.070356 0.178330 0.157905 N -2.416251 -0.032299 -0.076322 O -3.117845 0.722686 0.515409 O -2.716504 -0.919858 -0.827035 H -0.008160 1.991170 -1.079013 H 1.529103 2.995345 -0.967708 H 2.801613 1.025238 -0.108228 C 2.068160 -1.170596 -1.344132 H -0.395208 -0.563521 -1.641855 H -0.470656 -1.743988 -0.321883 H 3.110625 -1.206172 -1.033718 H 1.999240 -0.625948 -2.284399 H 1.716456 -2.190449 -1.493088 O 1.633698 -1.146231 0.964883 O 0.708919 -1.143983 1.873490 Rotational constants (GHz): 1.3570300 0.6955600 0.6169400 Vibrational harmonic frequencies (cm-1): 40.1393 51.8453 63.4599 95.2008 125.1089 191.3497 225.4242 229.9628 250.1259 270.9259 303.7577 347.1299 385.1657 487.9341 523.3724 582.2081 652.2287 731.9561 807.1809 819.3653 859.3438 946.0981 948.4285 958.1714 975.1864 1010.5783 1040.2747 1104.7389 1113.3129 1160.4283 1171.4401 1184.2850 1197.2671 1278.3007 1299.1267 1322.9460 1349.8802 1379.4764 1415.5838 1430.3512 1467.6926 1490.9282 1500.7990 1505.7409 1542.7395 1761.3102 3076.3512 3090.3157 3135.3419 3140.8685 3145.7074 3157.0635 3161.6355 3230.6454 Zero-point correction (Hartree): 0.147480 isoprene1NO3-34epoxy-2-OO.pccttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12481245 Electronic state : 2-A Cartesian coordinates (Angs): O -0.918583 1.941468 -0.883900 C -0.935182 2.295045 0.483344 C -1.664574 1.124549 -0.016141 C -1.216913 -0.298245 0.224576 C 0.216827 -0.506180 0.676606 O 1.095445 0.128577 -0.254626 N 2.435862 -0.079107 0.026725 O 2.700733 -0.701948 1.017454 O 3.163426 0.412768 -0.772765 H 0.007948 2.163318 1.000690 H -1.490361 3.192136 0.727131 H -2.739816 1.208472 -0.145671 C -2.143267 -0.957488 1.235071 H 0.354735 -0.085528 1.672177 H 0.423154 -1.574002 0.708067 H -3.167669 -0.924983 0.868287 H -2.093294 -0.425061 2.184110 H -1.859360 -1.995997 1.388377 O -1.405957 -0.941737 -1.080200 O -1.138527 -2.207965 -1.052335 Rotational constants (GHz): 1.2763000 0.7170400 0.5804000 Vibrational harmonic frequencies (cm-1): 48.1852 49.3207 76.4179 111.3387 131.5837 181.0276 194.1352 221.2036 240.8652 295.8358 325.2988 346.0278 394.8551 484.2798 507.1776 604.7341 645.4543 735.2695 814.8461 823.4506 851.4608 945.5835 947.1496 955.9050 978.4776 1009.1435 1040.5395 1098.9024 1113.9887 1155.5665 1170.2485 1184.8987 1190.4717 1276.2486 1297.3121 1319.6717 1354.3786 1376.8995 1407.9425 1425.4749 1466.8442 1489.8258 1504.9974 1512.0921 1547.5592 1766.1715 3078.8678 3098.6818 3133.1724 3144.7612 3153.8053 3158.0376 3169.8072 3223.8721 Zero-point correction (Hartree): 0.147580 isoprene1NO3-34epoxy-2-OO.pcmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13040061 Electronic state : 2-A Cartesian coordinates (Angs): O 2.305536 -1.049376 -0.955123 C 1.964458 -1.930253 0.103104 C 1.981784 -0.479613 0.294366 C 0.694473 0.307683 0.404931 C -0.169988 0.080448 -0.828502 O -1.479152 0.634752 -0.670849 N -2.443357 -0.233700 -0.179157 O -2.133981 -1.378341 0.003604 O -3.492574 0.295367 -0.005417 H 1.014805 -2.443686 -0.006561 H 2.781228 -2.524411 0.492131 H 2.815744 -0.029944 0.823669 C 0.007977 0.063511 1.733661 H 0.260731 0.623695 -1.665585 H -0.234034 -0.971282 -1.083625 H 0.706404 0.266541 2.544333 H -0.324198 -0.969268 1.801099 H -0.848368 0.727000 1.847263 O 1.037798 1.734598 0.457042 O 1.769741 2.101325 -0.547254 Rotational constants (GHz): 1.5092000 0.6715500 0.5641500 Vibrational harmonic frequencies (cm-1): 39.6525 67.3364 95.5929 107.7902 114.8391 198.9365 228.6834 250.7924 271.0186 289.9504 306.0148 428.4215 455.1825 469.7775 512.5115 602.0848 684.3780 696.8598 759.0677 816.5266 867.9162 900.1386 923.0761 939.5668 967.4648 992.3557 1044.1093 1085.8783 1111.7016 1161.8504 1174.2724 1176.7441 1247.0351 1250.6802 1287.3121 1320.0924 1335.4517 1376.5319 1412.7666 1435.6226 1447.5298 1473.7234 1490.7690 1509.4908 1550.3463 1764.5565 3079.3047 3124.6456 3138.9009 3151.2896 3158.5426 3174.4399 3201.9821 3219.5930 Zero-point correction (Hartree): 0.147833 isoprene1NO3-34epoxy-2-OO.pcptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12921938 Electronic state : 2-A Cartesian coordinates (Angs): O -0.876300 1.527082 -1.243228 C -0.765125 2.255438 -0.028605 C -1.559424 1.027425 -0.119037 C -1.105560 -0.291172 0.473477 C 0.212996 -0.798525 -0.101593 O 1.229471 0.071185 0.405758 N 2.500248 -0.207082 -0.073757 O 2.618664 -1.154127 -0.793888 O 3.321371 0.558806 0.319369 H 0.212473 2.232696 0.433760 H -1.282994 3.206299 -0.017569 H -2.640770 1.116642 -0.163887 C -1.142654 -0.275551 1.986954 H 0.392223 -1.818421 0.237182 H 0.188693 -0.756850 -1.187309 H -2.117972 0.066551 2.330607 H -0.377722 0.397623 2.366544 H -0.963347 -1.275838 2.378975 O -2.081861 -1.316659 0.099808 O -2.305559 -1.339388 -1.178966 Rotational constants (GHz): 1.4185200 0.6511400 0.5793900 Vibrational harmonic frequencies (cm-1): 41.8466 61.2008 89.8116 99.1504 135.3023 167.5535 214.1257 228.1969 252.3052 271.0112 308.9803 345.9405 426.8248 429.0159 534.7093 600.8212 662.4794 729.3948 793.2420 818.5868 889.7261 929.7464 942.2045 952.8708 984.9184 998.8962 1058.6548 1105.9162 1112.8495 1148.2189 1180.6403 1181.2025 1230.5350 1270.1876 1275.5757 1321.4008 1324.0058 1374.0842 1414.2272 1428.7648 1459.3751 1493.0349 1498.2710 1512.4217 1547.2096 1769.5939 3076.7924 3099.4704 3142.4456 3151.0383 3151.4918 3169.6202 3174.9702 3239.3984 Zero-point correction (Hartree): 0.147671 isoprene1NO3-34epoxy-2-OO.pcptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12943447 Electronic state : 2-A Cartesian coordinates (Angs): O -1.393666 1.846093 -0.848072 C -0.745938 2.211987 0.360254 C -1.574445 1.008116 0.272396 C -0.988107 -0.380354 0.191793 C 0.349057 -0.452762 -0.537293 O 1.354765 -0.089377 0.416995 N 2.649468 -0.170298 -0.074951 O 2.786235 -0.552711 -1.200075 O 3.468428 0.163494 0.720277 H 0.333029 2.126368 0.352390 H -1.151396 3.086284 0.853217 H -2.571385 1.028148 0.698436 C -0.978165 -1.055755 1.547590 H 0.514557 -1.473227 -0.878003 H 0.369354 0.227620 -1.386809 H -1.996452 -1.114610 1.925998 H -0.368471 -0.482711 2.242438 H -0.569739 -2.062287 1.466218 O -1.833852 -1.164823 -0.723546 O -3.066934 -1.219038 -0.335286 Rotational constants (GHz): 1.5634700 0.5881200 0.5203900 Vibrational harmonic frequencies (cm-1): 45.0264 50.9605 68.9768 116.0182 145.3996 163.2536 206.7397 227.1815 247.5098 287.8657 316.9585 346.6951 365.9275 442.1105 554.1710 625.9088 649.1775 728.0199 799.6103 818.7479 870.9754 927.3953 939.1129 948.9104 981.1045 1008.3090 1053.6526 1091.5718 1115.2740 1144.4397 1174.3923 1185.0033 1209.2617 1273.4393 1295.2865 1312.0756 1338.7355 1381.7129 1406.7936 1431.0726 1458.4099 1493.3158 1499.2819 1521.8348 1548.2902 1770.1029 3080.9944 3102.7358 3142.8769 3160.1467 3163.3656 3170.1268 3172.6188 3235.7789 Zero-point correction (Hartree): 0.147659 isoprene1NO3-34epoxy-2-OO.phcmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12463898 Electronic state : 2-A Cartesian coordinates (Angs): O 1.539998 1.815111 -0.548903 C 0.225848 1.963617 -0.025669 C 0.601356 0.818805 -0.859137 C 0.876568 -0.559747 -0.289198 C -0.348431 -1.474455 -0.441446 O -1.550872 -0.794932 -0.816335 N -2.183865 -0.100551 0.208841 O -1.767761 -0.255394 1.318546 O -3.087323 0.568836 -0.178374 H 0.144033 1.830667 1.045557 H -0.356864 2.762846 -0.465800 H 0.274921 0.799239 -1.895108 C 2.098163 -1.178716 -0.943032 H -0.204335 -2.152589 -1.278679 H -0.499760 -2.047296 0.471073 H 2.962882 -0.539067 -0.798120 H 1.908157 -1.289188 -2.009985 H 2.303421 -2.160334 -0.515529 O 1.079480 -0.447862 1.153536 O 2.290675 -0.125440 1.488478 Rotational constants (GHz): 1.5041300 0.7540600 0.6866000 Vibrational harmonic frequencies (cm-1): 36.0225 55.6392 87.6375 100.3328 109.0910 193.7669 236.8415 239.8123 269.5480 297.0391 328.4398 387.7308 411.8622 483.1396 522.1441 619.4247 665.9428 696.5453 748.3356 819.2283 868.6726 912.6952 933.7682 952.8137 962.0435 1000.4140 1029.2894 1093.0644 1111.1512 1172.6322 1179.0235 1182.5337 1217.5315 1247.1829 1285.7271 1306.5975 1338.8030 1381.9622 1407.5928 1422.4868 1450.8582 1478.2798 1486.2782 1505.3054 1543.4130 1772.5867 3074.6296 3113.8495 3139.2512 3144.6524 3147.1977 3170.9830 3186.4938 3238.0169 Zero-point correction (Hartree): 0.147548 isoprene1NO3-34epoxy-2-OO.phcmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12757571 Electronic state : 2-A Cartesian coordinates (Angs): O 2.696439 1.088566 -0.109033 C 1.525263 1.876508 0.080266 C 1.490811 0.626529 -0.673232 C 0.964508 -0.683837 -0.128212 C -0.360617 -1.061358 -0.778475 O -1.189188 0.078340 -1.004090 N -2.318898 0.191673 -0.189173 O -2.703480 -0.785698 0.376939 O -2.777642 1.286573 -0.208962 H 1.148629 1.903122 1.093550 H 1.507532 2.810684 -0.466384 H 1.442391 0.682849 -1.757980 C 1.982953 -1.792228 -0.327533 H -0.161619 -1.473528 -1.767039 H -0.883947 -1.803424 -0.181359 H 2.879573 -1.557015 0.241427 H 2.248474 -1.866903 -1.380885 H 1.582619 -2.747626 0.009623 O 0.822096 -0.599567 1.319275 O -0.241833 0.046340 1.687916 Rotational constants (GHz): 1.6076300 0.7023300 0.6313900 Vibrational harmonic frequencies (cm-1): 51.5122 61.4773 78.4966 88.2195 160.0096 184.2580 228.8306 241.5671 254.7498 292.7005 310.3715 395.0048 409.6652 446.4737 565.3595 603.6846 657.0140 699.7543 758.2272 810.3600 861.5842 909.3729 936.9004 948.5171 966.0887 1012.1112 1035.7797 1094.8030 1108.0382 1166.8222 1175.3763 1182.0893 1235.1674 1251.5321 1285.9219 1311.7967 1338.6845 1376.8352 1415.1905 1426.6139 1455.8901 1479.6316 1494.0993 1501.7707 1550.1135 1782.6285 3075.8579 3104.5342 3132.6280 3147.5617 3153.1229 3167.7100 3170.8072 3244.0449 Zero-point correction (Hartree): 0.147619 isoprene1NO3-34epoxy-2-OO.phcmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12786429 Electronic state : 2-A Cartesian coordinates (Angs): O -1.662553 2.010416 -0.277730 C -0.289982 2.027377 -0.654879 C -0.772493 1.215645 0.465160 C -0.980065 -0.278844 0.378505 C 0.175698 -1.034330 1.038136 O 1.382746 -0.271525 1.149780 N 2.114919 -0.143072 -0.024181 O 3.032532 0.605860 0.085035 O 1.756540 -0.779325 -0.970561 H -0.071558 1.550893 -1.601500 H 0.233244 2.950092 -0.439232 H -0.577535 1.562262 1.475954 C -2.308418 -0.681987 0.996680 H -0.064147 -1.229178 2.080768 H 0.348786 -1.975847 0.522053 H -3.116745 -0.199178 0.451399 H -2.342642 -0.363063 2.037647 H -2.434243 -1.762178 0.947521 O -1.042396 -0.588530 -1.047854 O -1.182872 -1.854330 -1.269541 Rotational constants (GHz): 1.3275500 0.8302700 0.6914500 Vibrational harmonic frequencies (cm-1): 22.9385 53.7769 88.4050 106.2701 151.3883 180.8623 217.4314 238.7479 267.3916 285.7116 351.2683 367.4851 421.3602 467.2329 554.2303 602.7444 670.1530 700.4877 749.1639 820.0734 863.0079 917.7396 941.9501 954.9815 963.6109 1003.6319 1032.3074 1091.9872 1109.3818 1167.9649 1178.3030 1182.9801 1200.2781 1259.3066 1305.7400 1307.8713 1337.0516 1377.5139 1405.1601 1418.1218 1461.0939 1478.7353 1492.2179 1502.6543 1544.9303 1770.6264 3076.3485 3117.8078 3142.8680 3148.1767 3155.9874 3166.6034 3174.0838 3242.2237 Zero-point correction (Hartree): 0.147649 isoprene1NO3-34epoxy-2-OO.phcptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12749800 Electronic state : 2-A Cartesian coordinates (Angs): O 1.717520 1.829535 -0.507632 C 0.624693 1.965453 0.392955 C 0.651563 0.918723 -0.628435 C 0.978680 -0.528746 -0.324227 C -0.267086 -1.375412 -0.083572 O -1.287820 -0.715785 0.670997 N -2.234601 -0.029853 -0.072443 O -2.172130 -0.092848 -1.269953 O -3.018426 0.550807 0.605347 H 0.841682 1.709762 1.421824 H 0.001845 2.836083 0.230087 H 0.044244 1.040810 -1.519822 C 1.820658 -1.127848 -1.436715 H -0.673916 -1.710903 -1.032961 H -0.003266 -2.235852 0.527201 H 2.762589 -0.586975 -1.503041 H 1.294947 -1.039221 -2.386115 H 2.027370 -2.179266 -1.239121 O 1.855905 -0.579555 0.841878 O 1.216910 -0.584466 1.970489 Rotational constants (GHz): 1.3814500 0.7402700 0.6984100 Vibrational harmonic frequencies (cm-1): 41.6665 56.9257 77.8683 111.1364 124.4673 185.1427 230.8595 240.9721 252.1561 277.6966 348.2944 383.0718 424.5065 468.0931 555.6237 599.3381 680.3695 691.5770 748.4213 816.5158 862.8720 922.9036 937.9666 951.5452 966.4332 1011.9596 1026.3035 1093.3941 1117.2100 1168.8129 1175.7299 1194.0237 1225.8055 1253.7061 1292.8720 1313.4690 1346.7867 1375.3150 1414.4485 1425.8945 1455.1109 1471.9319 1493.5280 1502.3677 1547.1656 1761.6505 3073.5500 3121.9939 3140.6974 3151.5577 3159.1892 3163.4826 3180.0721 3237.5588 Zero-point correction (Hartree): 0.147744 isoprene1NO3-34epoxy-2-OO.phcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.16427168 E(CCSD/Aug-CC-pVTZ) (Hartree): -700.04390444 T1 diagnostic: 0.023363 E(MP2/Aug-CC-pVTZ) (Hartree): -700.01525976 E(MP3/Aug-CC-pVTZ) (Hartree): -700.01802501 E(PMP2/Aug-CC-pVTZ) (Hartree): -700.02237808 E(PMP3/Aug-CC-pVTZ) (Hartree): -700.02309898 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.54881603 E(UHF/Aug-CC-pVTZ) (Hartree): -697.54037473 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13078603 Electronic state : 2-A Cartesian coordinates (Angs): O -1.282103 2.197396 -0.096692 C -0.029547 1.950782 -0.724663 C -0.465420 1.192159 0.450699 C -0.998393 -0.220513 0.370910 C 0.089720 -1.260101 0.596108 O 1.161661 -1.120738 -0.340982 N 2.194436 -0.277459 0.044098 O 2.206658 0.119146 1.175482 O 2.967235 -0.066725 -0.833069 H -0.092147 1.494403 -1.703791 H 0.710395 2.730679 -0.595386 H -0.027272 1.429146 1.415137 C -2.144168 -0.422878 1.344790 H 0.462549 -1.218071 1.615711 H -0.313834 -2.247944 0.386645 H -2.927608 0.301444 1.129652 H -1.792684 -0.268213 2.364316 H -2.548180 -1.428825 1.252941 O -1.496781 -0.371040 -0.994513 O -1.999848 -1.543927 -1.210348 Rotational constants (GHz): 1.3620700 0.7780100 0.6584300 Vibrational harmonic frequencies (cm-1): 47.4757 53.3467 95.0652 112.1938 136.5764 177.2064 212.7560 227.7323 245.5173 282.6242 332.1215 403.5157 437.2227 459.0845 552.9007 601.1869 682.2405 691.5120 754.8976 815.5662 851.8492 921.5574 940.8367 955.7266 968.5359 1007.7786 1024.6425 1092.2133 1112.8483 1161.1633 1177.9180 1185.7155 1215.5395 1260.9423 1301.4036 1310.1386 1347.3361 1372.2977 1405.9825 1417.7227 1461.0284 1476.2005 1493.9701 1503.3779 1544.8418 1765.9162 3077.8772 3124.6536 3141.4437 3154.8940 3158.1459 3167.4372 3182.6189 3239.5664 Zero-point correction (Hartree): 0.147727 isoprene1NO3-34epoxy-2-OO.phcttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12738464 Electronic state : 2-A Cartesian coordinates (Angs): O 2.503729 1.246992 -0.606450 C 1.421926 1.981522 -0.044780 C 1.200253 0.778495 -0.842371 C 0.851364 -0.567069 -0.236191 C -0.629952 -0.861823 -0.386416 O -1.336494 0.269276 0.136071 N -2.713770 0.143873 0.079658 O -3.287728 1.084599 0.524228 O -3.153771 -0.863507 -0.398615 H 1.337445 1.920806 1.032025 H 1.241715 2.949496 -0.494246 H 0.851760 0.885989 -1.867233 C 1.672855 -1.675161 -0.866185 H -0.881966 -1.000468 -1.437101 H -0.895684 -1.757998 0.171647 H 2.729459 -1.451249 -0.756878 H 1.431915 -1.742575 -1.926378 H 1.457953 -2.630512 -0.389096 O 1.061031 -0.519575 1.204620 O 2.291372 -0.732333 1.560810 Rotational constants (GHz): 1.6467900 0.5756500 0.5197800 Vibrational harmonic frequencies (cm-1): 51.2378 52.4672 57.4968 94.5238 123.0019 158.5994 206.0283 224.6316 265.0425 270.8200 318.2421 342.2589 381.1738 488.7743 524.3370 623.8780 657.7863 748.8584 769.2803 820.1514 855.1441 943.6964 955.0983 957.6989 968.1191 1008.2166 1034.8339 1097.1623 1109.5347 1171.6325 1175.3883 1182.9898 1225.5636 1252.9487 1281.9388 1310.6037 1324.4091 1373.7344 1411.1019 1433.3266 1453.5759 1486.5423 1503.2382 1506.3853 1547.1212 1766.5646 3080.1926 3096.1558 3126.7371 3145.7759 3150.1654 3156.9506 3185.9878 3242.3117 Zero-point correction (Hartree): 0.147396 isoprene1NO3-34epoxy-2-OO.phcttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12730918 Electronic state : 2-A Cartesian coordinates (Angs): O 2.699002 1.021442 -0.681004 C 1.745657 1.837409 -0.006681 C 1.339454 0.668164 -0.779609 C 0.961006 -0.660466 -0.158829 C -0.536202 -0.916053 -0.229218 O -1.219633 0.332210 -0.065234 N -2.596093 0.226269 -0.135825 O -3.056444 -0.867876 -0.306367 O -3.152781 1.269851 -0.016859 H 1.774084 1.780473 1.073033 H 1.597971 2.820008 -0.436160 H 0.893455 0.823697 -1.758665 C 1.721633 -1.793907 -0.825617 H -0.788295 -1.332981 -1.203551 H -0.835240 -1.615107 0.549654 H 2.785375 -1.662541 -0.640403 H 1.548124 -1.775402 -1.900296 H 1.402610 -2.756514 -0.427527 O 1.424131 -0.702594 1.224093 O 0.606384 -0.137584 2.057174 Rotational constants (GHz): 1.5672200 0.6041400 0.5586200 Vibrational harmonic frequencies (cm-1): 46.3682 62.7957 69.3609 100.5152 132.4742 173.3889 220.6648 238.8467 253.9336 268.8195 305.6688 332.6107 405.3942 455.9619 563.7938 613.5829 648.8357 741.0768 781.6295 819.3184 869.0069 939.7864 952.6549 959.6053 967.3056 1009.4066 1032.5838 1100.3115 1109.5232 1171.5771 1174.5348 1183.0026 1229.3644 1250.9601 1287.5501 1306.8758 1326.0422 1374.4142 1414.1363 1435.2204 1455.8150 1489.2198 1499.0930 1502.2462 1548.9210 1764.6473 3075.4401 3096.2322 3135.3076 3146.6545 3151.7650 3155.9717 3168.1437 3242.8042 Zero-point correction (Hartree): 0.147537 isoprene1NO3-34epoxy-2-OO.phcttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12995520 Electronic state : 2-A Cartesian coordinates (Angs): O 2.677860 1.325572 -0.274239 C 1.619060 1.979902 0.417041 C 1.357166 0.970978 -0.607329 C 0.952776 -0.453685 -0.302925 C -0.518986 -0.685906 -0.584850 O -1.235909 0.338665 0.113939 N -2.611138 0.254376 -0.022160 O -3.041343 -0.628020 -0.709432 O -3.192797 1.100190 0.576773 H 1.519881 1.713928 1.460085 H 1.483849 3.023748 0.164517 H 1.028472 1.301554 -1.589583 C 1.805259 -1.435530 -1.086394 H -0.712424 -0.611330 -1.654445 H -0.818191 -1.668021 -0.225593 H 2.850287 -1.281025 -0.826073 H 1.680908 -1.261760 -2.154616 H 1.519021 -2.458459 -0.852286 O 1.195363 -0.644292 1.124832 O 0.901141 -1.841341 1.520611 Rotational constants (GHz): 1.4594300 0.6172100 0.5356100 Vibrational harmonic frequencies (cm-1): 49.7751 52.8373 64.5015 111.2651 130.0514 171.1949 201.4679 225.6635 244.2016 278.0974 309.7482 345.3371 396.5312 474.9150 550.5460 615.0012 639.9249 740.5304 790.0623 821.2267 859.2966 941.7618 956.7685 961.4613 970.5233 1008.1802 1030.2053 1098.2139 1109.3724 1167.4165 1177.3095 1182.3587 1219.0245 1251.4658 1300.1804 1312.9350 1329.8023 1369.2698 1407.8363 1427.7696 1463.5068 1491.1083 1502.5591 1509.5307 1549.3718 1767.9226 3079.3677 3100.7149 3133.7602 3148.8671 3156.6084 3163.6153 3171.3265 3247.3187 Zero-point correction (Hartree): 0.147579 isoprene1NO3-34epoxy-2-OO.phmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12873754 Electronic state : 2-A Cartesian coordinates (Angs): O 2.895876 -1.031415 0.374753 C 3.082852 -0.146221 -0.720991 C 1.794444 -0.794947 -0.469242 C 0.596881 -0.118415 0.169077 C -0.408942 0.227468 -0.917662 O -1.612833 0.775597 -0.376948 N -2.642631 -0.130473 -0.147011 O -2.483100 -1.266742 -0.492750 O -3.583763 0.371449 0.374760 H 3.222674 0.891883 -0.452976 H 3.709516 -0.529688 -1.516769 H 1.516546 -1.642412 -1.091252 C 0.043792 -0.981733 1.286066 H -0.013909 1.019378 -1.548038 H -0.630882 -0.650401 -1.517575 H 0.828041 -1.145777 2.022158 H -0.282171 -1.941448 0.889907 H -0.797622 -0.490090 1.771937 O 1.020587 1.102371 0.857952 O 1.299739 2.084358 0.060757 Rotational constants (GHz): 1.9990500 0.5698900 0.5141200 Vibrational harmonic frequencies (cm-1): 40.6653 57.1179 71.4180 102.3476 144.5872 192.7932 245.0914 254.9349 280.6973 298.4365 339.0741 362.1021 435.8139 452.3564 575.7815 617.5948 669.5532 689.5570 778.9483 814.8378 864.0621 904.7656 927.7391 948.3180 960.4464 998.1281 1022.8156 1093.3247 1114.4659 1169.2667 1178.5891 1183.7233 1218.9680 1262.1298 1296.5323 1323.6276 1347.7995 1376.4872 1412.3722 1433.3145 1451.0565 1479.0500 1490.5093 1512.2818 1545.1630 1769.7588 3080.4001 3126.4615 3132.6890 3142.0412 3160.2487 3167.5730 3186.0510 3240.6633 Zero-point correction (Hartree): 0.147955 isoprene1NO3-34epoxy-2-OO.phmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12834120 Electronic state : 2-A Cartesian coordinates (Angs): O -1.412295 1.871349 0.522165 C -0.142213 1.928163 -0.114417 C -0.512966 0.823216 0.772931 C -0.907889 -0.543658 0.248079 C 0.298904 -1.463772 0.117455 O 1.314187 -0.905031 -0.721028 N 2.268088 -0.129764 -0.074395 O 2.285442 -0.139051 1.124050 O 2.976471 0.450492 -0.830959 H -0.161950 1.772505 -1.185778 H 0.524543 2.696929 0.255622 H -0.101769 0.797740 1.777936 C -1.965995 -1.182716 1.125058 H 0.705902 -1.711550 1.093741 H 0.005277 -2.373601 -0.402323 H -2.820078 -0.518493 1.217427 H -1.547911 -1.364406 2.114586 H -2.298235 -2.128559 0.698366 O -1.379191 -0.399717 -1.122736 O -2.634793 -0.081744 -1.214423 Rotational constants (GHz): 1.5596700 0.7233600 0.6505800 Vibrational harmonic frequencies (cm-1): 46.6349 57.2128 92.2298 97.4094 119.1514 184.6261 210.6636 229.2730 256.7726 280.1075 353.5525 374.3597 433.8505 486.2683 526.7572 624.8133 680.0206 687.0621 746.2889 814.7725 849.8777 920.9979 936.1400 951.4537 967.7923 1007.3584 1030.6768 1092.1092 1111.2375 1166.8658 1176.2180 1183.0996 1228.4959 1254.0419 1283.5019 1308.3273 1345.3158 1375.1462 1410.4708 1422.7590 1451.2165 1477.8574 1489.5816 1503.9651 1541.6849 1766.6116 3076.7870 3117.5651 3137.5170 3147.5635 3150.3869 3178.1409 3180.5469 3234.6956 Zero-point correction (Hartree): 0.147575 isoprene1NO3-34epoxy-2-OO.phmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12491204 Electronic state : 2-A Cartesian coordinates (Angs): O 2.405264 1.286737 -0.220099 C 1.211792 1.938422 0.198288 C 1.170134 0.731023 -0.621481 C 0.898714 -0.680436 -0.132621 C -0.372623 -1.316405 -0.718194 O -1.599352 -1.030624 -0.053691 N -2.115896 0.236294 -0.267813 O -1.583789 0.914688 -1.102100 O -3.057916 0.476260 0.411264 H 1.006512 1.881975 1.257560 H 1.013929 2.889528 -0.280705 H 0.948359 0.849334 -1.677954 C 2.077360 -1.562047 -0.521362 H -0.444984 -1.075697 -1.778172 H -0.307619 -2.395616 -0.598115 H 2.998897 -1.114243 -0.159182 H 2.132193 -1.645977 -1.606768 H 1.961206 -2.556450 -0.093991 O 0.861521 -0.759719 1.315549 O -0.076914 -0.031124 1.847107 Rotational constants (GHz): 1.4897500 0.7819000 0.6983100 Vibrational harmonic frequencies (cm-1): 29.8988 66.4155 92.1592 129.1972 185.7657 213.9861 223.2518 251.1535 265.5413 300.6175 330.6858 356.0183 413.8868 437.0414 585.8161 599.1148 677.5779 709.1496 766.5370 819.1168 875.4734 919.7744 931.9381 946.7248 976.1990 1014.5647 1018.7858 1103.1216 1114.4212 1157.4341 1176.4215 1182.7231 1220.7168 1243.8326 1272.2459 1319.3025 1356.7750 1384.9567 1409.9605 1430.9541 1457.4547 1479.2226 1492.4036 1506.8875 1550.1408 1773.7214 3076.8194 3103.1414 3143.5505 3149.6834 3151.0473 3160.9067 3176.2158 3245.9871 Zero-point correction (Hartree): 0.148027 isoprene1NO3-34epoxy-2-OO.phpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12749261 Electronic state : 2-A Cartesian coordinates (Angs): O 2.295431 -1.493891 0.558335 C 2.563305 -1.081589 -0.775185 C 1.217181 -1.005248 -0.204516 C 0.564053 0.267655 0.297415 C -0.443590 0.810843 -0.734536 O -1.778708 0.929805 -0.233957 N -2.499370 -0.250758 -0.201499 O -1.954479 -1.244932 -0.597937 O -3.597040 -0.117069 0.230792 H 3.163982 -0.187305 -0.866764 H 2.786594 -1.885501 -1.465696 H 0.486742 -1.753406 -0.496732 C -0.011704 0.045973 1.683397 H -0.188036 1.836146 -0.982772 H -0.445835 0.217640 -1.645034 H 0.803857 -0.226502 2.349843 H -0.727698 -0.773832 1.669377 H -0.499822 0.945588 2.050560 O 1.599011 1.280228 0.520141 O 2.033328 1.815443 -0.577592 Rotational constants (GHz): 1.7294500 0.6228600 0.5487400 Vibrational harmonic frequencies (cm-1): 41.3018 66.5008 87.2519 107.2660 169.8587 198.0421 245.7131 257.9524 280.4123 303.8558 337.8541 349.7393 414.1772 458.8160 571.3635 618.1268 683.2099 706.5754 756.6052 821.5059 856.4894 914.4028 931.2137 942.8986 982.4162 1011.3423 1023.8164 1092.3640 1116.7754 1141.6808 1177.8625 1190.7418 1235.3602 1251.0399 1293.6092 1312.7924 1348.2576 1376.7882 1410.1689 1433.9639 1450.2062 1482.6250 1494.4132 1507.0266 1545.2448 1765.6093 3085.4764 3127.6497 3142.4711 3160.1040 3164.8056 3172.7220 3186.6906 3240.8280 Zero-point correction (Hartree): 0.148186 isoprene1NO3-34epoxy-2-OO.phpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12721576 Electronic state : 2-A Cartesian coordinates (Angs): O -2.956979 0.487316 0.636772 C -2.898327 0.941750 -0.707632 C -1.730829 0.990943 0.176062 C -0.585439 -0.000818 0.081125 C 0.463330 0.582658 -0.854083 O 1.650478 -0.210805 -0.896025 N 2.670190 0.178806 -0.032521 O 3.591948 -0.568840 -0.050195 O 2.521328 1.186316 0.598641 H -2.962727 0.159641 -1.453266 H -3.446823 1.853333 -0.907880 H -1.438299 1.944875 0.607806 C -0.070977 -0.365475 1.456894 H 0.090330 0.554551 -1.876780 H 0.703057 1.606227 -0.580171 H -0.889666 -0.740172 2.063980 H 0.351998 0.521190 1.925851 H 0.695212 -1.136929 1.389149 O -1.055548 -1.180204 -0.638353 O -1.608848 -2.077370 0.117255 Rotational constants (GHz): 1.9909800 0.5565100 0.5140100 Vibrational harmonic frequencies (cm-1): 43.9957 55.9780 72.1481 93.6890 102.5527 187.5738 229.6467 257.7110 273.5987 282.1717 352.8282 360.4507 432.4726 476.4379 530.9976 640.6151 674.5263 686.3003 758.7865 814.2403 868.8185 907.0556 929.1697 954.1009 962.9133 998.4043 1020.0884 1095.3205 1115.6756 1166.6566 1180.4822 1183.0179 1220.2426 1271.4012 1288.3366 1309.1252 1347.7697 1375.3587 1409.3690 1434.9040 1444.1709 1475.9815 1484.9402 1508.8302 1541.1877 1771.7137 3081.8529 3112.8784 3132.5693 3140.7428 3157.9333 3173.8010 3180.0521 3235.3423 Zero-point correction (Hartree): 0.147641 isoprene1NO3-34epoxy-2-OO.phpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12748952 Electronic state : 2-A Cartesian coordinates (Angs): O -1.921960 1.489870 1.031023 C -1.619538 1.844616 -0.314146 C -0.765877 0.934904 0.446551 C -0.761041 -0.570333 0.290035 C 0.422802 -1.062174 -0.547467 O 1.647559 -0.897051 0.173547 N 2.411599 0.219394 -0.162726 O 1.992244 0.955858 -1.007439 O 3.414974 0.287320 0.469202 H -2.300774 1.450353 -1.055700 H -1.289609 2.866178 -0.455333 H 0.166305 1.325220 0.845693 C -0.828762 -1.239597 1.648608 H 0.333073 -2.137208 -0.696038 H 0.472730 -0.560605 -1.506496 H -1.724372 -0.905453 2.168290 H 0.045119 -0.967654 2.237255 H -0.856735 -2.322572 1.537306 O -1.974485 -1.011685 -0.385482 O -1.959887 -0.790375 -1.665524 Rotational constants (GHz): 1.4654100 0.6598400 0.6102000 Vibrational harmonic frequencies (cm-1): 32.1277 56.7989 68.2210 110.5273 135.0523 171.0277 226.3022 247.7049 258.9011 269.4991 302.4989 401.2905 419.3856 454.9469 558.2502 612.0758 680.3834 688.8590 744.6276 813.0228 879.6478 918.0984 930.4184 948.0605 973.4721 1005.4760 1023.7245 1088.8831 1111.6025 1161.7389 1175.5515 1182.7298 1239.8830 1263.6480 1283.9872 1322.2786 1337.6286 1373.4545 1409.5322 1427.5853 1456.4626 1488.2085 1494.2966 1504.8860 1548.7448 1772.0930 3079.4392 3116.1385 3141.5646 3146.6764 3159.6870 3167.7546 3206.0626 3240.6423 Zero-point correction (Hartree): 0.147697 isoprene1NO3-34epoxy-2-OO.phpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12708730 Electronic state : 2-A Cartesian coordinates (Angs): O 2.449728 -1.323622 0.709044 C 2.553060 -1.335787 -0.708254 C 1.273483 -1.105446 -0.030902 C 0.632905 0.258657 0.102925 C -0.430577 0.468644 -0.992370 O -1.743496 0.738915 -0.495784 N -2.447686 -0.374302 -0.073882 O -3.529381 -0.114521 0.340414 O -1.906200 -1.442865 -0.166798 H 3.092932 -0.499551 -1.131317 H 2.743380 -2.308375 -1.144327 H 0.548311 -1.911826 0.006429 C 0.133722 0.484116 1.517676 H -0.199990 1.378858 -1.538261 H -0.466455 -0.375116 -1.677371 H 0.980022 0.392914 2.195770 H -0.601720 -0.273517 1.783715 H -0.311359 1.471079 1.612815 O 1.715677 1.214725 -0.148252 O 1.310313 2.442935 -0.104215 Rotational constants (GHz): 1.5495400 0.6619800 0.5423200 Vibrational harmonic frequencies (cm-1): 42.8101 65.1281 89.6433 109.3402 138.7055 193.5612 210.3363 273.2730 283.5895 295.8139 336.6995 375.9069 413.7133 496.0203 537.7166 602.6518 677.9056 699.9336 761.5666 821.5423 848.4111 926.5993 937.1047 953.7408 983.9826 1006.3364 1023.3172 1095.3266 1119.0913 1145.3649 1179.6121 1190.0967 1222.7547 1257.5581 1298.5707 1312.1720 1356.7367 1379.3556 1402.7583 1433.2469 1458.9781 1476.2097 1493.4924 1505.3595 1544.9126 1765.2016 3084.7386 3117.3343 3142.5579 3160.7975 3169.5002 3178.4040 3178.6805 3239.6406 Zero-point correction (Hartree): 0.148112 isoprene1NO3-34epoxy-2-OO.phpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12418770 Electronic state : 2-A Cartesian coordinates (Angs): O 3.052068 -0.090587 0.428326 C 2.913695 -0.641331 -0.874123 C 1.920311 -0.877375 0.176944 C 0.574274 -0.171341 0.212691 C -0.430563 -1.042805 -0.546772 O -1.728337 -1.119793 0.046957 N -2.554323 -0.023758 -0.181447 O -3.603862 -0.117578 0.368456 O -2.129448 0.849754 -0.878080 H 2.697834 0.081658 -1.650114 H 3.620361 -1.424343 -1.117951 H 1.910336 -1.839201 0.684528 C 0.169206 0.132599 1.639003 H -0.500049 -0.713926 -1.582195 H -0.112706 -2.083402 -0.520192 H 0.983222 0.635537 2.152318 H -0.063908 -0.801267 2.148616 H -0.709614 0.774962 1.663772 O 0.701406 1.045957 -0.580972 O 1.104830 2.074474 0.095925 Rotational constants (GHz): 2.0498200 0.5857500 0.5421200 Vibrational harmonic frequencies (cm-1): 21.3959 57.6201 70.8195 83.8202 112.1487 193.7856 245.7809 271.7793 282.2817 292.0052 323.0701 363.5560 407.9369 475.7629 532.0062 633.1640 669.2076 711.4546 760.2718 819.1228 845.7133 918.7862 926.8030 954.9285 966.8914 1000.1520 1029.8471 1085.3558 1118.1660 1158.8335 1179.7767 1185.0794 1222.2703 1268.6388 1296.0732 1305.8660 1346.5225 1383.5675 1408.7982 1434.0524 1440.9436 1471.5125 1480.8612 1503.7070 1539.8928 1774.9732 3083.1545 3105.4262 3128.9280 3141.0579 3156.6777 3159.8928 3182.4986 3236.2894 Zero-point correction (Hartree): 0.147554 isoprene1NO3-34epoxy-2-OO.phpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12634434 Electronic state : 2-A Cartesian coordinates (Angs): O -3.024120 -0.625109 -0.480033 C -3.066172 0.223973 0.659069 C -1.952917 -0.698751 0.427017 C -0.586530 -0.303531 -0.106889 C 0.392340 -0.193053 1.065027 O 1.685377 -0.749981 0.812176 N 2.537555 0.058014 0.069864 O 2.121443 1.124846 -0.275746 O 3.596568 -0.445655 -0.126490 H -2.942849 1.277499 0.450286 H -3.812353 -0.040316 1.398295 H -1.919565 -1.618059 1.007277 C -0.156760 -1.288595 -1.176802 H 0.470894 0.839488 1.393561 H 0.043662 -0.807856 1.892122 H -0.937276 -1.349477 -1.932213 H -0.002667 -2.272614 -0.737424 H 0.769307 -0.967044 -1.649377 O -0.706805 0.964969 -0.823484 O -0.823940 1.992433 -0.045937 Rotational constants (GHz): 2.1173600 0.5925600 0.5424100 Vibrational harmonic frequencies (cm-1): 37.0554 60.0756 81.7036 94.4040 161.9432 209.5156 250.1868 262.2522 277.4644 307.9980 323.9081 369.4980 405.1869 450.1736 576.6911 616.9852 668.0699 715.9892 767.3126 820.1965 846.5117 918.1513 925.4219 948.7147 968.2620 1003.2970 1030.7707 1085.0646 1116.3448 1155.3079 1178.3167 1187.2773 1224.5795 1257.9125 1300.3251 1315.0627 1344.9641 1382.8999 1411.1852 1431.6479 1448.2171 1478.9804 1486.8298 1510.2352 1546.8865 1771.6518 3081.6222 3117.0602 3127.3101 3142.9986 3161.8358 3167.5670 3176.5038 3243.3815 Zero-point correction (Hartree): 0.147966 isoprene1NO3-34epoxy-2-OO.phpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12813599 Electronic state : 2-A Cartesian coordinates (Angs): O 2.555912 -1.226983 0.806111 C 2.698560 -1.291466 -0.607051 C 1.391092 -1.099481 0.025938 C 0.677853 0.231596 0.089737 C -0.419313 0.297793 -0.974984 O -1.414618 -0.699498 -0.736431 N -2.552070 -0.277604 -0.043274 O -2.654575 0.884189 0.215599 O -3.292315 -1.175761 0.194181 H 3.206119 -0.446665 -1.052018 H 2.949207 -2.270085 -0.996640 H 0.710652 -1.944300 0.078817 C 0.189289 0.512820 1.496067 H -0.860198 1.289539 -1.001209 H -0.008635 0.046211 -1.951921 H 1.038159 0.483325 2.176730 H -0.518264 -0.259293 1.799272 H -0.297252 1.482852 1.547736 O 1.662155 1.233156 -0.304067 O 1.195919 2.441655 -0.234905 Rotational constants (GHz): 1.5655200 0.6283800 0.5257100 Vibrational harmonic frequencies (cm-1): 43.5267 60.7818 68.9234 96.9602 119.8982 176.4004 214.2047 251.4332 264.8519 284.2482 336.5614 360.6727 419.9859 496.7950 552.5890 591.7660 672.8519 683.5546 748.5632 812.6075 868.4194 909.1778 937.3965 958.5238 981.7279 1004.0581 1023.8538 1093.1876 1117.4285 1162.4767 1179.5218 1187.9826 1232.5509 1261.5234 1290.0443 1311.2321 1338.3191 1371.5733 1404.9525 1423.1298 1461.3472 1488.2917 1492.8856 1504.3977 1545.3380 1777.3325 3078.7658 3108.3041 3142.9330 3149.9954 3152.4601 3181.4279 3184.0628 3240.9536 Zero-point correction (Hartree): 0.147677 isoprene1NO3-34epoxy-2-OO.phptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12882699 Electronic state : 2-A Cartesian coordinates (Angs): O 2.615139 -1.431929 -0.154258 C 2.439214 -0.714402 -1.369074 C 1.328763 -0.934286 -0.441645 C 0.790902 0.116004 0.506307 C -0.552858 0.655561 0.017397 O -1.475936 -0.424685 0.198964 N -2.768846 -0.133905 -0.212923 O -2.974335 0.966881 -0.634491 O -3.514866 -1.049892 -0.080867 H 2.926349 0.250311 -1.406659 H 2.491596 -1.316641 -2.267591 H 0.591170 -1.693706 -0.686539 C 0.740710 -0.415389 1.924933 H -0.851962 1.513939 0.617969 H -0.512492 0.939368 -1.030598 H 1.750326 -0.667518 2.242326 H 0.123933 -1.310273 1.964165 H 0.324359 0.333822 2.596786 O 1.705078 1.248526 0.583440 O 1.652201 2.021487 -0.458651 Rotational constants (GHz): 1.6457600 0.5465500 0.5036700 Vibrational harmonic frequencies (cm-1): 49.4564 52.0025 75.9307 120.6846 135.3493 155.2620 213.3440 227.3035 253.2136 269.4898 301.5320 331.2302 403.6821 448.2660 566.8058 618.8040 652.2212 749.6443 772.8513 819.4346 886.2674 934.8131 948.0111 950.9263 979.8622 1009.9338 1030.4719 1099.0502 1117.4494 1164.9566 1179.7107 1188.9227 1227.3474 1264.8720 1279.1606 1306.6124 1323.4813 1371.9916 1412.5364 1432.4652 1454.0947 1494.1675 1496.7516 1521.0648 1549.4808 1771.1004 3081.1626 3100.6462 3140.7419 3146.4581 3161.3537 3171.6266 3172.2678 3241.2815 Zero-point correction (Hartree): 0.147688 isoprene1NO3-34epoxy-2-OO.phpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12718606 Electronic state : 2-A Cartesian coordinates (Angs): O -2.500542 1.378803 0.428270 C -1.906948 1.758106 -0.806214 C -1.136175 1.094132 0.246620 C -0.768447 -0.376191 0.184773 C 0.605612 -0.567000 -0.452181 O 1.521591 0.160225 0.371905 N 2.838830 0.099726 -0.060855 O 3.060777 -0.538781 -1.048389 O 3.584329 0.710784 0.634153 H -2.237313 1.185253 -1.663138 H -1.789979 2.824714 -0.949702 H -0.457788 1.684462 0.854546 C -0.888172 -1.027789 1.544261 H 0.872259 -1.622650 -0.471481 H 0.616272 -0.168826 -1.466166 H -1.871524 -0.837880 1.964400 H -0.128430 -0.607733 2.201600 H -0.736202 -2.103408 1.463910 O -1.622971 -1.028150 -0.799413 O -2.739975 -1.475326 -0.312970 Rotational constants (GHz): 1.7775900 0.5269200 0.4824800 Vibrational harmonic frequencies (cm-1): 45.2798 53.7332 76.5107 91.5670 119.1880 156.9277 207.5314 235.8517 271.7661 277.4305 313.3077 333.3581 375.4987 489.6239 534.4679 613.7379 664.3552 747.0107 767.7492 819.1899 882.3582 935.9412 948.7593 955.5555 979.3682 1006.6745 1024.4606 1104.3732 1116.8221 1168.0668 1176.4958 1187.0322 1220.9213 1265.7679 1296.9185 1305.9636 1309.9862 1373.2397 1411.7263 1433.7859 1448.8156 1489.7319 1500.0291 1520.0583 1543.0132 1771.3077 3081.4558 3093.2052 3140.1969 3153.3937 3156.0094 3158.2316 3179.9438 3235.5910 Zero-point correction (Hartree): 0.147555 isoprene1NO3-34epoxy-2-OO.phpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12891998 Electronic state : 2-A Cartesian coordinates (Angs): O -3.235136 0.382354 -0.368496 C -2.922026 -0.991050 -0.559510 C -1.955732 0.065987 -0.861936 C -0.787078 0.439047 0.030230 C 0.485329 -0.102159 -0.595089 O 1.563969 0.320640 0.243021 N 2.808742 -0.104802 -0.189216 O 2.849809 -0.736101 -1.207057 O 3.692786 0.231283 0.529929 H -2.818903 -1.568464 0.348854 H -3.442318 -1.468768 -1.380421 H -1.796977 0.333778 -1.903800 C -0.762873 1.936782 0.269178 H 0.460384 -1.187150 -0.651611 H 0.606109 0.316471 -1.593850 H -1.709769 2.241197 0.709817 H -0.634739 2.456497 -0.679923 H 0.053859 2.204420 0.934496 O -0.976481 -0.131097 1.362002 O -0.735518 -1.402829 1.421065 Rotational constants (GHz): 2.0333400 0.5046300 0.5006000 Vibrational harmonic frequencies (cm-1): 47.5462 53.4451 66.7666 110.6023 133.0097 168.9141 216.3905 232.5507 261.1321 266.7996 311.7396 356.7964 387.3801 443.8602 586.4614 620.5130 641.6491 736.6153 811.4425 820.9161 867.9591 928.9974 946.5015 952.3405 969.7660 998.4364 1028.6577 1103.2174 1114.5557 1173.9576 1179.4004 1186.7547 1218.9835 1259.6498 1292.6298 1317.9010 1327.7509 1373.4207 1411.9084 1435.8200 1452.4462 1492.3980 1499.2421 1511.1517 1547.7402 1768.1073 3081.2690 3100.4007 3131.0899 3144.0618 3158.2330 3167.4444 3176.6848 3241.8417 Zero-point correction (Hartree): 0.147706 isoprene1NO3-34epoxy-2-OO.phpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12627392 Electronic state : 2-A Cartesian coordinates (Angs): O 3.250586 -0.342747 0.300603 C 2.839887 -1.170731 -0.779289 C 1.956007 -0.885629 0.354243 C 0.812614 0.108418 0.297761 C -0.475164 -0.678596 0.106211 O -1.545971 0.266174 0.133311 N -2.796251 -0.299463 -0.057635 O -2.843424 -1.488254 -0.206586 O -3.676712 0.497337 -0.042991 H 2.686853 -0.653179 -1.716094 H 3.329813 -2.135025 -0.827462 H 1.818286 -1.654625 1.109868 C 0.817232 0.990915 1.527899 H -0.462279 -1.199245 -0.850486 H -0.600171 -1.402691 0.911561 H 1.758698 1.534124 1.574849 H 0.733037 0.354248 2.408838 H -0.007489 1.695117 1.514900 O 1.020571 0.879071 -0.924666 O 0.621643 2.109826 -0.855105 Rotational constants (GHz): 1.8726300 0.5294300 0.4770100 Vibrational harmonic frequencies (cm-1): 31.6600 53.0432 53.5383 75.1722 117.5620 158.9803 219.9321 229.0608 259.3500 272.5113 317.0062 356.2837 374.4679 484.4906 554.5897 611.5386 644.1694 737.1156 801.5094 820.1776 859.0531 941.2504 949.9159 954.1347 971.6887 998.0798 1029.7542 1105.1095 1118.0881 1177.3317 1181.5265 1187.1616 1217.6436 1267.2759 1285.9160 1312.1932 1324.4886 1371.4073 1410.9894 1436.8749 1454.7361 1488.8831 1499.6202 1509.0567 1542.7253 1768.1136 3082.5172 3087.3321 3134.8026 3145.0799 3147.3928 3157.0465 3195.6497 3244.8712 Zero-point correction (Hartree): 0.147465 isoprene1NO3-34epoxy-2-OO.plcmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12930886 Electronic state : 2-A Cartesian coordinates (Angs): O 2.155827 -1.658701 0.169141 C 2.837753 -0.767974 -0.705404 C 1.391819 -0.690347 -0.522061 C 0.721355 0.332251 0.374063 C -0.416503 -0.324922 1.143892 O -1.320788 -0.992303 0.262999 N -2.471463 -0.276176 -0.088173 O -2.714502 0.727282 0.510641 O -3.082451 -0.809575 -0.955532 H 3.483319 -0.049273 -0.218327 H 3.223135 -1.220843 -1.609626 H 0.745513 -1.085223 -1.298683 C 1.657834 1.037960 1.331086 H -0.003369 -1.110906 1.773841 H -0.949052 0.399812 1.752798 H 2.325941 1.690780 0.774664 H 2.244910 0.300902 1.877668 H 1.091169 1.639794 2.039898 O 0.061648 1.309567 -0.484763 O 0.898407 1.904528 -1.278046 Rotational constants (GHz): 1.5775400 0.6452000 0.5803800 Vibrational harmonic frequencies (cm-1): 46.8809 60.4022 64.8033 87.8865 114.6719 186.8205 208.9092 238.9521 266.2415 314.4991 331.6317 401.1564 426.5486 446.4351 520.2799 628.4605 678.6137 691.4911 737.1008 812.6625 866.5234 909.0522 936.1662 941.1998 974.1886 991.4549 1044.7214 1091.3150 1112.3011 1164.4461 1170.4280 1186.6360 1240.4202 1270.2206 1283.4678 1314.0274 1338.6890 1379.4444 1403.3387 1428.3493 1453.4128 1479.0257 1496.4629 1514.5938 1548.7465 1780.7871 3078.4138 3115.9882 3146.5041 3153.9446 3166.3874 3169.3784 3179.5346 3239.6202 Zero-point correction (Hartree): 0.147702 isoprene1NO3-34epoxy-2-OO.plcmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12847970 Electronic state : 2-A Cartesian coordinates (Angs): O -2.241742 -1.450123 -0.477846 C -2.880178 -0.866142 0.649799 C -1.446045 -0.699878 0.416919 C -0.851583 0.561716 -0.177786 C 0.252638 0.210077 -1.172414 O 1.136866 -0.802394 -0.698590 N 2.341377 -0.354276 -0.148328 O 2.643749 0.789197 -0.314550 O 2.931558 -1.221666 0.405809 H -3.566380 -0.061001 0.421550 H -3.204560 -1.569299 1.405917 H -0.748764 -1.280881 1.007832 C -1.858424 1.459868 -0.866631 H -0.219361 -0.231989 -2.049108 H 0.808792 1.097890 -1.461094 H -2.503627 1.930843 -0.128393 H -2.463877 0.870611 -1.553141 H -1.348152 2.243584 -1.424714 O -0.324029 1.375073 0.910982 O 0.548326 0.745703 1.639209 Rotational constants (GHz): 1.6980000 0.6609000 0.6113200 Vibrational harmonic frequencies (cm-1): 37.8739 71.2041 74.2907 89.4817 141.5273 189.1157 235.2171 242.2990 268.2394 307.9024 336.3391 353.3811 418.9433 459.1081 548.2007 595.6558 669.8425 694.4723 740.8520 810.9829 873.8363 908.4015 936.9531 943.2735 972.2931 988.7067 1043.8440 1099.3399 1115.4012 1163.0335 1173.3569 1190.9428 1230.8073 1268.2524 1285.4160 1315.1518 1342.2044 1378.6520 1411.7474 1430.7943 1448.5374 1471.8793 1498.6254 1510.9019 1545.6294 1782.8403 3079.2336 3107.7742 3144.0582 3154.2621 3167.5367 3172.7148 3187.7186 3235.8877 Zero-point correction (Hartree): 0.147773 isoprene1NO3-34epoxy-2-OO.plcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12733490 Electronic state : 2-A Cartesian coordinates (Angs): O 0.188744 1.785426 -0.023604 C -1.182929 2.144221 0.071496 C -0.763365 0.916257 -0.599147 C -0.873895 -0.448241 0.049375 C 0.247063 -1.368110 -0.474352 O 1.391153 -0.661084 -0.949003 N 2.257842 -0.207126 0.043119 O 3.158113 0.430639 -0.389170 O 2.011958 -0.520465 1.172458 H -1.604864 2.097284 1.066373 H -1.474631 2.991833 -0.534806 H -0.757237 0.890735 -1.684673 C -1.002165 -0.418051 1.556317 H 0.538958 -2.107761 0.266024 H -0.108892 -1.870492 -1.372302 H -1.978134 -0.026951 1.832709 H -0.220637 0.209716 1.977533 H -0.895599 -1.422947 1.961124 O -2.067471 -1.091505 -0.524719 O -3.164012 -0.476511 -0.215455 Rotational constants (GHz): 1.6708600 0.7124500 0.6187000 Vibrational harmonic frequencies (cm-1): 44.5457 76.9595 98.7616 117.2120 123.9918 205.2554 208.9245 259.5974 282.3867 325.3134 342.4263 408.4393 414.0022 430.2490 496.2850 642.7388 672.2068 711.3622 738.1221 817.6226 873.9844 916.0643 925.2960 946.0381 972.6157 990.6685 1043.7496 1101.7438 1116.2910 1146.8842 1170.9185 1183.1310 1245.2827 1251.0154 1286.0074 1310.5205 1350.7006 1380.5589 1409.9250 1427.5232 1452.5904 1484.4620 1494.2647 1515.0974 1547.2013 1782.4050 3087.1487 3108.9720 3146.9782 3153.6236 3163.4731 3169.5544 3178.9459 3242.5035 Zero-point correction (Hartree): 0.148064 isoprene1NO3-34epoxy-2-OO.plcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12721455 Electronic state : 2-A Cartesian coordinates (Angs): O 0.513050 1.855105 -0.082829 C -0.748601 2.499779 0.001188 C -0.601043 1.191529 -0.637976 C -0.991207 -0.103712 0.042255 C -0.079478 -1.249968 -0.453001 O 1.189272 -0.794446 -0.924159 N 2.127086 -0.520435 0.066561 O 1.816483 -0.757780 1.198795 O 3.143688 -0.091341 -0.366747 H -1.161414 2.572981 0.998457 H -0.856134 3.373683 -0.628148 H -0.604054 1.141903 -1.722462 C -1.105863 -0.008990 1.550058 H 0.048644 -2.018574 0.302747 H -0.519088 -1.688905 -1.345752 H -1.965147 0.603652 1.816423 H -0.199903 0.426648 1.964087 H -1.243874 -1.002504 1.970816 O -2.324858 -0.370407 -0.497081 O -2.741570 -1.558339 -0.182635 Rotational constants (GHz): 1.4236800 0.7769600 0.6227700 Vibrational harmonic frequencies (cm-1): 47.7772 76.0053 95.8572 109.5753 127.5586 189.3724 218.1810 277.2045 298.9371 334.6553 351.0067 374.9748 424.9006 429.7397 545.6477 584.1552 682.6200 702.3273 751.3487 818.3140 897.6317 918.3497 937.4287 949.6243 972.6018 995.8583 1036.3535 1097.5490 1117.2693 1149.4841 1173.7293 1184.2131 1215.9331 1265.5090 1290.3616 1306.8640 1357.0859 1378.3555 1409.6004 1425.1045 1455.4654 1481.9741 1502.6833 1513.7303 1546.4793 1779.2342 3085.8506 3121.8106 3146.3039 3154.3517 3162.2747 3179.9673 3182.8058 3240.8741 Zero-point correction (Hartree): 0.148247 isoprene1NO3-34epoxy-2-OO.plmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12576823 Electronic state : 2-A Cartesian coordinates (Angs): O 0.977866 1.999403 0.038697 C 1.970284 1.560684 0.954041 C 0.833113 0.711995 0.595694 C 0.965775 -0.439811 -0.380896 C -0.334661 -0.714153 -1.134005 O -1.467385 -0.897596 -0.286662 N -2.237153 0.239499 -0.047615 O -3.141611 0.027703 0.692920 O -1.919149 1.256196 -0.591970 H 2.945149 1.375012 0.522135 H 1.961121 2.059173 1.914627 H 0.030380 0.610542 1.315641 C 2.077414 -0.262432 -1.396472 H -0.518173 0.088581 -1.844400 H -0.245985 -1.662765 -1.660832 H 3.045960 -0.360703 -0.911988 H 1.999995 0.721001 -1.855157 H 2.008538 -1.026257 -2.169833 O 1.332422 -1.645884 0.355476 O 0.638050 -1.817167 1.440658 Rotational constants (GHz): 1.3267700 0.7817600 0.6514400 Vibrational harmonic frequencies (cm-1): 28.8090 53.2149 64.3468 95.9559 101.2033 174.0188 219.7007 232.9972 271.9249 310.8640 331.9002 360.8465 423.6388 470.5697 562.0297 589.9368 682.1345 696.2976 731.5898 813.2712 874.2998 916.5557 938.8757 950.2299 977.3877 987.0479 1043.3908 1095.7700 1115.5938 1163.3458 1172.4043 1207.0405 1221.1409 1268.2471 1285.1051 1315.1429 1350.4072 1379.1326 1413.4566 1428.8713 1449.4631 1475.1323 1494.4747 1513.7909 1547.0353 1772.6803 3082.5526 3109.6720 3143.8495 3155.9499 3169.5144 3174.7879 3184.5141 3236.3226 Zero-point correction (Hartree): 0.147690 isoprene1NO3-34epoxy-2-OO.plmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12333412 Electronic state : 2-A Cartesian coordinates (Angs): O 2.394478 -1.359826 0.463577 C 2.972927 -0.700204 -0.655638 C 1.525402 -0.723902 -0.453142 C 0.739609 0.430900 0.135242 C -0.238587 -0.131037 1.211285 O -1.607865 0.164943 0.961041 N -2.197964 -0.622350 -0.019850 O -3.321555 -0.316634 -0.245950 O -1.532437 -1.496617 -0.500342 H 3.542664 0.188384 -0.418386 H 3.403022 -1.357942 -1.399970 H 0.923479 -1.396653 -1.054271 C 1.602115 1.530957 0.714339 H -0.101253 -1.203379 1.328430 H -0.061163 0.359280 2.164874 H 2.179093 2.017376 -0.069659 H 2.281094 1.093168 1.446669 H 0.980974 2.275606 1.204695 O -0.018989 0.926930 -1.001625 O -0.585001 2.073746 -0.773694 Rotational constants (GHz): 1.6424600 0.7011000 0.6002500 Vibrational harmonic frequencies (cm-1): 20.5679 68.4980 82.4533 104.3129 134.2428 187.2265 244.0114 282.2087 300.7606 313.6203 345.0518 372.6642 420.9219 448.2751 548.9323 590.6852 672.6994 703.0860 786.7988 818.8351 876.8903 917.7358 938.4156 948.1346 977.5646 1006.0200 1025.5270 1104.2804 1118.6492 1143.4149 1173.9815 1187.1395 1199.1415 1264.3067 1283.7808 1306.4130 1361.6500 1377.5523 1405.5766 1429.0270 1454.1868 1493.0429 1496.9886 1512.1800 1546.3107 1773.3412 3076.4001 3115.9579 3145.2872 3154.8035 3170.2191 3171.6199 3172.7991 3237.7139 Zero-point correction (Hartree): 0.148108 isoprene1NO3-34epoxy-2-OO.plpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12944993 Electronic state : 2-A Cartesian coordinates (Angs): O 1.908681 -1.846530 -0.291469 C 2.879267 -1.047501 0.372218 C 1.906727 -0.456955 -0.543091 C 0.663517 0.280930 -0.083534 C -0.454719 -0.097649 -1.045625 O -1.698897 0.521006 -0.714751 N -2.571899 -0.246282 0.052431 O -2.246420 -1.364741 0.327701 O -3.563809 0.342452 0.336354 H 2.740027 -0.948238 1.440192 H 3.896950 -1.185635 0.030882 H 2.241494 -0.171507 -1.537007 C 0.313821 0.081817 1.373166 H -0.227182 0.283897 -2.040016 H -0.557854 -1.178720 -1.077992 H 1.088839 0.521265 1.995740 H 0.226342 -0.982579 1.584795 H -0.629160 0.572350 1.607565 O 0.890984 1.702076 -0.349283 O 1.880981 2.176897 0.340200 Rotational constants (GHz): 1.6173000 0.6248600 0.5223500 Vibrational harmonic frequencies (cm-1): 45.8912 57.4954 69.5040 90.6359 116.0304 190.0053 207.3063 264.5183 282.0050 320.8031 338.7898 385.4095 421.0810 439.9611 540.5559 621.3140 673.0677 685.4629 754.1210 815.0893 889.5587 907.2949 928.0962 943.2503 961.5673 993.2705 1041.6999 1092.1152 1111.6764 1167.8362 1174.7562 1182.9427 1226.7120 1273.9453 1285.8012 1307.7318 1352.8241 1376.5284 1401.8794 1434.8642 1453.3349 1475.2547 1491.4226 1516.9885 1548.0069 1771.5585 3086.0921 3109.9576 3138.8784 3149.5058 3163.1477 3174.5347 3176.6293 3243.2173 Zero-point correction (Hartree): 0.147789 isoprene1NO3-34epoxy-2-OO.plpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13013332 Electronic state : 2-A Cartesian coordinates (Angs): O 2.059717 -1.594698 -0.711241 C 2.943014 -1.099921 0.285035 C 2.004256 -0.216875 -0.407080 C 0.697895 0.256850 0.203743 C -0.342870 0.247938 -0.908443 O -1.629871 0.672047 -0.455341 N -2.508015 -0.341163 -0.084588 O -2.149590 -1.475716 -0.218659 O -3.539636 0.079087 0.328978 H 2.730603 -1.435043 1.291428 H 3.986620 -1.073953 -0.000906 H 2.385872 0.439447 -1.182627 C 0.277302 -0.494843 1.444718 H -0.071641 0.980009 -1.665610 H -0.394844 -0.744447 -1.347712 H 0.991946 -0.313068 2.244704 H 0.226635 -1.560615 1.229984 H -0.697800 -0.151797 1.784926 O 0.907174 1.632555 0.665383 O 1.217348 2.447815 -0.292859 Rotational constants (GHz): 1.5400200 0.6489900 0.5316600 Vibrational harmonic frequencies (cm-1): 44.9997 60.4373 71.5623 100.7878 134.1328 188.8951 240.3149 254.5655 277.4672 313.7144 335.0259 365.9582 439.1346 469.6248 533.2222 604.4992 674.7660 696.0294 769.8355 815.1824 875.6322 905.8886 927.3594 943.5811 957.5609 993.4069 1037.6258 1090.6635 1116.5031 1161.6525 1175.4970 1187.3567 1211.4397 1274.4079 1298.4480 1311.4527 1357.0924 1376.3275 1406.1913 1430.3617 1451.3438 1478.7888 1492.3892 1513.7334 1545.8048 1769.4839 3084.8220 3123.0765 3146.4906 3160.0447 3160.6070 3171.4433 3182.5588 3240.2173 Zero-point correction (Hartree): 0.147966 isoprene1NO3-34epoxy-2-OO.plpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12694256 Electronic state : 2-A Cartesian coordinates (Angs): O 2.269362 -1.593472 -0.315340 C 3.114078 -0.718147 0.418915 C 2.098790 -0.204827 -0.500045 C 0.760717 0.351095 -0.049773 C -0.278494 -0.188082 -1.032290 O -1.598906 0.279618 -0.762035 N -2.392246 -0.559547 0.014385 O -3.462809 -0.096183 0.236949 O -1.934148 -1.612649 0.354428 H 2.935707 -0.698732 1.485656 H 4.149926 -0.712413 0.105105 H 2.424156 0.169868 -1.466696 C 0.428434 0.089281 1.399476 H -0.065279 0.191439 -2.030485 H -0.247074 -1.274617 -1.034885 H 1.122025 0.630545 2.040051 H 0.500655 -0.980162 1.591788 H -0.576096 0.428309 1.634900 O 0.913511 1.782773 -0.303073 O 0.033061 2.513247 0.308592 Rotational constants (GHz): 1.5315800 0.6664500 0.5411900 Vibrational harmonic frequencies (cm-1): 35.8903 62.6289 69.3366 82.6311 110.0200 179.9067 221.3308 277.6444 289.9264 329.5102 340.2611 367.8954 439.8910 448.5278 535.9717 587.0101 673.7450 691.3959 784.1039 814.4724 865.4622 910.7457 939.2270 945.5267 956.9673 997.4278 1034.3203 1094.5023 1114.9362 1161.4699 1176.4355 1184.5872 1211.6260 1275.5442 1294.9728 1307.0159 1354.9596 1375.9085 1404.3993 1434.5579 1453.4615 1477.4208 1490.0098 1515.5647 1546.7218 1770.6746 3086.7302 3108.5530 3140.7617 3148.0970 3164.1960 3173.0428 3180.3119 3240.8536 Zero-point correction (Hartree): 0.147805 isoprene1NO3-34epoxy-2-OO.plpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12897659 Electronic state : 2-A Cartesian coordinates (Angs): O 2.652458 -1.367949 -0.301337 C 3.262125 -0.090795 -0.163846 C 1.899493 -0.229196 -0.669367 C 0.666540 0.024133 0.174471 C -0.360068 -1.042167 -0.188788 O -1.575043 -0.866058 0.538748 N -2.600533 -0.191667 -0.135492 O -2.465496 0.016280 -1.302818 O -3.511083 0.066880 0.581685 H 3.425333 0.233751 0.855028 H 4.058714 0.113554 -0.867235 H 1.729775 -0.117868 -1.736816 C 0.923467 0.098864 1.663164 H -0.560166 -1.049264 -1.256934 H 0.021384 -2.013846 0.119305 H 1.493097 0.994996 1.895670 H 1.487224 -0.780568 1.973359 H -0.019503 0.125452 2.204318 O 0.068882 1.272300 -0.291174 O 0.857599 2.287351 -0.116609 Rotational constants (GHz): 1.8611800 0.5773000 0.5321600 Vibrational harmonic frequencies (cm-1): 43.8973 57.3261 71.7678 83.4943 114.7905 178.2669 209.0260 259.4902 273.7266 312.1278 346.1456 396.7134 405.4572 436.9789 543.4259 617.1374 667.2635 684.5574 751.6311 811.6924 887.9995 917.7590 935.1083 940.8101 954.8817 994.0400 1047.1107 1086.2249 1115.4654 1164.9042 1173.8688 1183.5822 1234.3182 1272.6427 1283.3264 1302.1294 1347.3566 1378.1443 1401.2610 1433.6153 1452.5134 1479.4936 1499.9105 1513.7282 1547.0871 1781.3139 3083.4525 3115.0925 3142.6323 3149.8663 3161.5998 3173.6001 3175.1978 3243.3103 Zero-point correction (Hartree): 0.147712 isoprene1NO3-34epoxy-2-OO.plpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12825296 Electronic state : 2-A Cartesian coordinates (Angs): O 2.848439 -1.182679 -0.042582 C 3.399043 0.124492 -0.129098 C 2.066077 -0.176384 -0.649975 C 0.783306 0.173975 0.079080 C -0.150960 -1.024560 -0.088939 O -1.365638 -0.889329 0.643287 N -2.457138 -0.386061 -0.072317 O -2.355565 -0.294612 -1.258803 O -3.378317 -0.135744 0.632344 H 3.504433 0.639655 0.816327 H 4.218753 0.229761 -0.827882 H 1.944962 -0.279331 -1.724658 C 0.968371 0.567170 1.527125 H -0.360177 -1.212031 -1.139034 H 0.337588 -1.894623 0.347803 H 1.491833 1.518926 1.592350 H 1.550947 -0.203787 2.031115 H 0.004267 0.662738 2.017420 O 0.278859 1.302500 -0.695886 O -0.763737 1.856484 -0.157908 Rotational constants (GHz): 2.0760700 0.5815100 0.5491500 Vibrational harmonic frequencies (cm-1): 44.4327 65.9496 75.3946 98.0455 133.3050 182.3135 211.8775 269.4736 276.5184 312.9067 348.8753 381.8097 422.8623 448.2191 519.5915 592.9083 669.4403 687.1141 788.4584 811.4609 861.7957 914.0276 941.0537 948.3146 951.8587 1000.7749 1041.3238 1090.5458 1118.8492 1161.1727 1177.6859 1185.9872 1216.4045 1277.1625 1293.0574 1306.5776 1350.8341 1378.0607 1403.3812 1434.8817 1454.5108 1479.7171 1501.0558 1510.0151 1547.1103 1782.7561 3082.1042 3108.9660 3143.6645 3148.6522 3158.4882 3169.9470 3182.9772 3240.7723 Zero-point correction (Hartree): 0.147865 isoprene1NO3-34epoxy-2-OO.plpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12721957 Electronic state : 2-A Cartesian coordinates (Angs): O 2.366547 -1.694254 0.181434 C 3.331124 -0.652099 0.121382 C 2.040760 -0.536544 -0.556415 C 0.880739 0.278759 -0.013925 C -0.375917 -0.542100 -0.275657 O -1.487316 0.201327 0.228194 N -2.709292 -0.422847 0.039970 O -2.703623 -1.485987 -0.513522 O -3.624061 0.202875 0.468529 H 3.499744 -0.130711 1.054079 H 4.209832 -0.876140 -0.469384 H 2.011357 -0.674886 -1.633495 C 1.033526 0.696981 1.429800 H -0.500326 -0.713546 -1.344236 H -0.295838 -1.498732 0.240442 H 1.836997 1.424358 1.524292 H 1.271158 -0.187577 2.020673 H 0.117467 1.142923 1.802269 O 0.856179 1.431216 -0.913124 O 0.261432 2.470356 -0.414704 Rotational constants (GHz): 1.6210800 0.5721500 0.4789100 Vibrational harmonic frequencies (cm-1): 47.2622 49.5246 72.8037 84.5141 119.4363 164.4065 198.3181 263.9320 273.8173 296.7197 326.1058 355.3139 387.2319 449.1602 549.3035 590.8090 653.2192 738.5869 812.3840 819.5509 865.8617 941.4431 945.7215 951.2490 966.0390 1000.7303 1042.1875 1100.5007 1120.6986 1158.5409 1176.1956 1186.1416 1216.1862 1275.8595 1286.0748 1300.0357 1347.2594 1372.9491 1408.3368 1439.3298 1454.6616 1500.3444 1504.8397 1512.1196 1548.1053 1766.8156 3084.6089 3090.7442 3143.9491 3148.3490 3150.7481 3160.3691 3191.3369 3241.4991 Zero-point correction (Hartree): 0.147744 isoprene1NO3-34epoxy-2-OO.pmcmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12872975 Electronic state : 2-A Cartesian coordinates (Angs): O 0.184331 1.107357 -1.300463 C 0.109794 2.093254 -0.277714 C -0.975619 1.134558 -0.497151 C -1.230206 -0.041584 0.427029 C -0.102348 -1.070306 0.388340 O 1.072799 -0.448470 0.907835 N 2.188902 -0.458958 0.063229 O 2.225072 -1.270099 -0.806722 O 2.992787 0.360446 0.377543 H 0.798131 1.950918 0.545980 H -0.012396 3.108461 -0.633268 H -1.870899 1.478644 -1.005058 C -1.598397 0.394347 1.828859 H -0.347757 -1.919939 1.024897 H 0.061705 -1.402245 -0.631739 H -2.387661 1.144257 1.796447 H -0.725232 0.822159 2.317152 H -1.946732 -0.459529 2.408565 O -2.412385 -0.758598 -0.052054 O -2.326454 -1.062090 -1.311358 Rotational constants (GHz): 1.5132100 0.7128900 0.6728100 Vibrational harmonic frequencies (cm-1): 60.2594 75.4205 89.4259 113.0327 138.4787 193.4210 224.4355 235.4147 275.5455 283.7885 326.5511 351.6266 422.4300 429.5710 534.0764 600.4470 673.3866 707.6836 757.0419 812.7157 889.8216 908.8859 932.7713 938.8421 978.2357 991.1392 1055.7264 1098.3605 1112.1602 1145.3395 1178.6755 1185.9171 1244.3949 1265.4620 1276.9469 1319.7327 1333.4331 1372.8290 1412.6122 1424.4962 1457.2665 1494.3358 1496.0541 1508.3192 1544.3488 1781.9177 3074.6197 3100.9489 3139.3529 3151.0062 3155.9309 3163.2392 3190.3635 3233.3623 Zero-point correction (Hartree): 0.147766 isoprene1NO3-34epoxy-2-OO.pmcmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12822937 Electronic state : 2-A Cartesian coordinates (Angs): O 0.277388 1.453980 -0.958759 C 0.121527 2.035018 0.331511 C -0.913496 1.177600 -0.247741 C -1.152040 -0.253907 0.195145 C 0.034774 -1.166123 -0.100261 O 1.137547 -0.713887 0.683942 N 2.306578 -0.420867 -0.026488 O 2.437151 -0.894103 -1.111006 O 3.050072 0.262713 0.602633 H 0.784941 1.644624 1.092584 H -0.032507 3.106511 0.330517 H -1.806529 1.649249 -0.644346 C -1.634565 -0.337300 1.628081 H -0.195398 -2.190166 0.191488 H 0.283785 -1.131570 -1.156063 H -2.473227 0.337951 1.782727 H -0.822612 -0.055345 2.296007 H -1.949838 -1.354388 1.858929 O -2.168050 -0.833815 -0.689899 O -3.318091 -0.248954 -0.577766 Rotational constants (GHz): 1.7520600 0.6527200 0.5996100 Vibrational harmonic frequencies (cm-1): 48.1183 74.9820 90.2887 115.9603 125.1925 191.7667 227.4332 242.2978 267.2134 286.1132 347.0751 359.1797 373.3386 441.8280 526.5441 636.5179 652.1315 706.5788 756.9851 812.8382 882.8713 912.3237 930.3895 936.6156 979.4338 993.3220 1055.2310 1101.9389 1116.9196 1135.9663 1178.9333 1189.3839 1224.1936 1277.6901 1294.2002 1317.9556 1331.0158 1378.2644 1408.4108 1423.4497 1458.3491 1492.7080 1495.8638 1508.3087 1546.0530 1781.3778 3076.2330 3103.8408 3141.4344 3155.4400 3163.3543 3165.8356 3186.8329 3236.1379 Zero-point correction (Hartree): 0.147768 isoprene1NO3-34epoxy-2-OO.pmcmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12442546 Electronic state : 2-A Cartesian coordinates (Angs): O 0.359135 1.347161 -1.089138 C -0.023551 2.277888 -0.089606 C -0.888337 1.155106 -0.462745 C -1.097743 -0.072494 0.388848 C 0.040350 -0.505856 1.320205 O 1.343263 0.012144 1.070169 N 2.018144 -0.548042 -0.015209 O 1.502194 -1.478034 -0.555417 O 3.052572 -0.009315 -0.233678 H 0.562164 2.236020 0.819240 H -0.275475 3.264847 -0.455949 H -1.743283 1.355267 -1.099894 C -2.372370 0.076432 1.206230 H -0.158153 -0.123881 2.319191 H 0.061934 -1.594986 1.353323 H -3.222225 0.214255 0.542393 H -2.286364 0.940379 1.863739 H -2.539180 -0.815751 1.810018 O -1.286958 -1.221337 -0.516818 O -2.279772 -1.053908 -1.328017 Rotational constants (GHz): 1.4550500 0.7971600 0.7091300 Vibrational harmonic frequencies (cm-1): 54.6284 82.5875 96.0264 115.2033 154.0678 221.8230 239.4823 254.2153 277.0688 314.7160 335.0254 343.4910 386.3736 442.9400 542.9190 622.2442 672.5983 703.9248 747.3279 814.7374 855.4587 908.2707 928.6113 947.6620 972.3116 997.0745 1037.2273 1106.8270 1119.2736 1158.1431 1162.1705 1183.6499 1190.8052 1289.5346 1298.9033 1346.7568 1352.7648 1389.3847 1404.2740 1422.3352 1468.9730 1475.1926 1490.9162 1506.4677 1545.8978 1788.5493 3072.3780 3100.3455 3144.0890 3147.9716 3156.7368 3163.0834 3169.7375 3237.5496 Zero-point correction (Hartree): 0.147991 isoprene1NO3-34epoxy-2-OO.pmcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12857343 Electronic state : 2-A Cartesian coordinates (Angs): O 0.414057 1.285675 -1.036055 C -0.006333 2.195099 -0.032771 C -0.877432 1.112444 -0.495064 C -1.159435 -0.108127 0.346089 C 0.044833 -0.739868 1.026986 O 1.023547 -1.193737 0.098370 N 2.198053 -0.445795 0.026870 O 2.396094 0.379117 0.872897 O 2.885400 -0.771038 -0.880892 H 0.520485 2.103653 0.910227 H -0.198296 3.203761 -0.375547 H -1.691567 1.352491 -1.170634 C -2.232728 0.197023 1.377323 H 0.486201 -0.053730 1.743726 H -0.288055 -1.635134 1.551077 H -3.109298 0.611512 0.884771 H -1.856809 0.922200 2.097531 H -2.523760 -0.712428 1.901555 O -1.648602 -1.176588 -0.534559 O -2.737832 -0.849827 -1.153033 Rotational constants (GHz): 1.5692500 0.7143900 0.6462900 Vibrational harmonic frequencies (cm-1): 72.9820 87.7933 105.4169 131.8123 146.1558 198.8748 207.6472 222.9420 247.4664 311.4512 344.7019 360.6851 392.9958 447.7718 539.7392 626.2830 663.6263 697.0915 744.9590 809.4092 852.0321 917.3432 931.5384 940.5294 983.9063 1015.5054 1033.3797 1101.3645 1117.8946 1155.5414 1170.9405 1186.5027 1190.5727 1280.2283 1292.5245 1321.2273 1356.4338 1374.4471 1407.0726 1426.2082 1456.6234 1481.2527 1492.6620 1504.2282 1550.7029 1780.9234 3075.7158 3106.3467 3134.4041 3152.5246 3165.1727 3166.9449 3174.8800 3226.2471 Zero-point correction (Hartree): 0.147816 isoprene1NO3-34epoxy-2-OO.pmcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12918217 Electronic state : 2-A Cartesian coordinates (Angs): O 0.632336 1.377749 -1.020824 C 0.225813 2.297076 -0.021159 C -0.715878 1.342412 -0.609679 C -1.225038 0.139100 0.141579 C -0.186229 -0.652455 0.922396 O 0.821404 -1.201608 0.079533 N 2.075275 -0.598631 0.142162 O 2.285854 0.179063 1.029267 O 2.805638 -0.984034 -0.707027 H 0.643074 2.111221 0.961688 H 0.185815 3.332127 -0.335355 H -1.422620 1.704946 -1.350503 C -2.368903 0.536292 1.059062 H 0.256294 -0.041123 1.703176 H -0.681835 -1.510017 1.373115 H -3.116067 1.098633 0.500744 H -1.993895 1.161727 1.867987 H -2.837972 -0.351872 1.477004 O -1.758834 -0.718667 -0.925884 O -2.278688 -1.813724 -0.473339 Rotational constants (GHz): 1.4304200 0.7924800 0.6404800 Vibrational harmonic frequencies (cm-1): 65.4806 89.0416 104.6474 128.3842 158.3191 193.4363 213.0548 227.1808 256.5046 315.5875 325.3589 361.0762 425.8846 456.3398 522.7669 596.9032 667.0410 699.2546 776.4547 809.7669 844.8689 915.1730 938.3170 941.6422 983.0043 1008.6687 1031.7446 1098.0269 1112.9458 1151.3141 1173.3958 1182.4875 1190.0196 1275.3209 1299.9919 1320.7061 1360.1034 1372.7116 1407.2329 1422.2160 1462.9365 1478.7576 1496.7267 1504.2676 1552.0845 1779.3734 3075.1832 3119.3306 3135.6232 3147.3042 3152.2028 3163.4737 3179.8093 3228.1665 Zero-point correction (Hartree): 0.147848 isoprene1NO3-34epoxy-2-OO.pmmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12515043 Electronic state : 2-A Cartesian coordinates (Angs): O 1.496544 -1.746566 -0.671845 C 2.606997 -1.402456 0.137126 C 1.787452 -0.376317 -0.507217 C 0.815897 0.469285 0.289480 C -0.192215 -0.363663 1.073649 O -1.129757 -1.006160 0.216196 N -2.335093 -0.322319 0.027938 O -2.551025 0.640204 0.703723 O -3.015718 -0.833172 -0.798926 H 2.485130 -1.602143 1.196807 H 3.578360 -1.642352 -0.276048 H 2.177289 0.126138 -1.385864 C 1.545400 1.438076 1.201378 H 0.319568 -1.177168 1.583604 H -0.711522 0.252555 1.801732 H 2.315217 1.969807 0.646864 H 2.015856 0.889420 2.016762 H 0.843117 2.159980 1.615796 O -0.005038 1.230646 -0.652805 O 0.697675 2.051353 -1.366556 Rotational constants (GHz): 1.4019800 0.7271400 0.6110700 Vibrational harmonic frequencies (cm-1): 51.8599 64.8979 85.7866 89.6438 129.8221 183.3811 200.0860 232.1451 243.9600 313.5072 357.8301 369.7349 406.9351 465.7709 537.1408 618.2491 677.9229 682.4113 741.4481 813.7810 861.8113 913.4877 932.9630 939.3263 984.9913 1019.0567 1031.6206 1101.7934 1110.6864 1148.7003 1168.7866 1182.4194 1201.7492 1274.9771 1294.3473 1318.8343 1344.7567 1378.1270 1408.3960 1425.2418 1451.6675 1478.6717 1489.7169 1503.2206 1549.3160 1778.8659 3074.4348 3121.5152 3123.8577 3151.0351 3164.5916 3167.7701 3177.6105 3216.4605 Zero-point correction (Hartree): 0.147528 isoprene1NO3-34epoxy-2-OO.pmmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12305368 Electronic state : 2-A Cartesian coordinates (Angs): O -2.387080 -1.197754 -0.524599 C -2.980475 0.047926 -0.847476 C -2.079021 -0.098150 0.296106 C -0.683236 0.489706 0.265924 C 0.066784 0.147617 -1.048411 O 1.201730 -0.690083 -0.863386 N 2.315497 -0.047314 -0.339072 O 2.241934 1.138176 -0.170440 O 3.223330 -0.783305 -0.136452 H -2.616166 0.510107 -1.760095 H -4.047881 0.113705 -0.681776 H -2.503887 -0.140946 1.293924 C -0.748653 1.983296 0.525360 H -0.564199 -0.465246 -1.687135 H 0.360231 1.058586 -1.564142 H -1.350139 2.185935 1.410663 H -1.206961 2.481312 -0.328091 H 0.252847 2.380191 0.672139 O 0.063107 -0.042340 1.396056 O -0.091109 -1.326546 1.532446 Rotational constants (GHz): 1.7714900 0.6586100 0.6335800 Vibrational harmonic frequencies (cm-1): 37.1409 71.5938 107.4349 113.7485 133.2569 180.1718 226.5365 238.5032 284.0424 301.7577 339.6084 394.3541 435.1506 483.1378 509.2048 607.9367 675.0162 705.4201 767.9947 819.8450 879.4273 920.2766 930.9254 950.1692 981.0811 991.7291 1046.0120 1097.5924 1114.9005 1152.6054 1172.4839 1177.4507 1223.7485 1258.5390 1273.1580 1317.8836 1361.1537 1387.3696 1414.9264 1431.9657 1448.7261 1487.8289 1493.2571 1501.4382 1550.1911 1773.0441 3077.1292 3114.8481 3119.6843 3149.8095 3158.8904 3173.2692 3174.6723 3217.9217 Zero-point correction (Hartree): 0.147981 isoprene1NO3-34epoxy-2-OO.pmmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12641342 Electronic state : 2-A Cartesian coordinates (Angs): O 0.282250 1.116796 -1.222257 C -0.267571 2.174370 -0.456474 C -1.024839 0.949013 -0.729836 C -1.286452 -0.075205 0.344304 C -0.083475 -0.455764 1.201419 O 0.957082 -1.062230 0.447066 N 2.092983 -0.281354 0.227289 O 2.826131 -0.765308 -0.566279 O 2.218996 0.724222 0.865950 H 0.196484 2.323490 0.512049 H -0.505724 3.072157 -1.012476 H -1.802044 0.978197 -1.487128 C -2.422919 0.374973 1.246616 H 0.292662 0.406501 1.745071 H -0.400418 -1.214927 1.915669 H -3.279979 0.673711 0.645428 H -2.106703 1.222789 1.852156 H -2.727959 -0.438496 1.903266 O -1.782236 -1.306135 -0.270672 O -1.227931 -1.564629 -1.416461 Rotational constants (GHz): 1.4183600 0.8012500 0.7184200 Vibrational harmonic frequencies (cm-1): 69.2903 83.3949 103.5707 114.8599 153.0072 192.8635 209.7450 227.9832 250.6806 290.4675 318.0128 396.1986 427.8318 452.1881 526.4152 590.4936 677.1167 690.8053 757.2710 808.4459 869.3108 913.5079 929.5986 945.1144 982.4732 1011.5471 1031.0997 1100.7020 1112.7855 1155.8846 1173.6009 1180.2996 1205.2564 1273.4738 1286.7667 1323.2457 1350.2799 1372.0629 1414.3217 1424.1938 1459.9238 1481.9343 1496.5301 1501.8428 1550.7008 1782.3390 3075.1873 3104.8990 3131.8849 3153.6016 3154.3152 3157.3721 3172.1464 3223.5805 Zero-point correction (Hartree): 0.147722 isoprene1NO3-34epoxy-2-OO.pmmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12954465 Electronic state : 2-A Cartesian coordinates (Angs): O 2.160744 -1.336957 -0.830157 C 2.455928 -1.601437 0.531169 C 2.188070 -0.242567 0.057934 C 0.884734 0.464852 0.363938 C -0.285717 -0.351759 -0.151550 O -1.467422 0.303444 0.322667 N -2.644215 -0.317477 -0.058284 O -2.551479 -1.323885 -0.701007 O -3.616288 0.250757 0.323885 H 1.690087 -2.144110 1.074404 H 3.476971 -1.897531 0.735078 H 3.023912 0.436945 -0.075400 C 0.790041 0.847649 1.827837 H -0.270875 -0.378822 -1.238235 H -0.245649 -1.369937 0.231340 H 1.711999 1.334852 2.142147 H 0.640306 -0.045230 2.432521 H -0.043989 1.525924 1.988964 O 0.891352 1.750636 -0.340018 O 1.124143 1.613481 -1.607719 Rotational constants (GHz): 1.4945100 0.5899500 0.5385900 Vibrational harmonic frequencies (cm-1): 51.4726 52.3927 100.6354 111.3738 116.4683 167.6072 219.2791 221.5702 241.2664 268.2903 299.9486 371.1154 430.9077 472.4316 509.5067 609.4793 650.6867 732.2680 808.1182 821.2656 874.1776 923.6745 940.6388 953.8435 974.6025 994.5186 1045.1550 1098.6250 1114.6448 1157.6561 1172.7952 1176.6116 1245.9974 1252.7091 1285.3789 1306.7118 1320.8518 1376.5967 1415.9438 1437.3556 1448.4917 1489.3243 1494.0909 1504.3683 1550.0551 1766.8348 3079.9518 3113.8881 3127.5763 3155.0179 3157.4007 3172.1113 3173.8835 3220.2173 Zero-point correction (Hartree): 0.147575 isoprene1NO3-34epoxy-2-OO.pmmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12364673 Electronic state : 2-A Cartesian coordinates (Angs): O -0.807181 1.568875 -1.101369 C -1.794811 2.026628 -0.195384 C -1.688449 0.612829 -0.562450 C -1.146984 -0.402470 0.420482 C 0.263120 -0.084615 0.895033 O 1.151865 -0.288746 -0.200018 N 2.453962 0.086636 0.067044 O 2.686745 0.533122 1.157240 O 3.190819 -0.091785 -0.846915 H -1.419112 2.365845 0.764295 H -2.583362 2.628250 -0.629525 H -2.407300 0.202309 -1.262738 C -2.068703 -0.557070 1.618194 H 0.314456 0.950326 1.231149 H 0.539496 -0.743499 1.717851 H -3.098746 -0.666175 1.282906 H -2.000900 0.319152 2.260958 H -1.791032 -1.439988 2.191488 O -1.136306 -1.730474 -0.188828 O -0.850477 -1.715302 -1.455228 Rotational constants (GHz): 1.3670400 0.6723400 0.6198000 Vibrational harmonic frequencies (cm-1): 37.4532 62.1446 87.3692 122.8425 148.6497 165.8642 219.1701 236.8889 239.6404 287.0177 302.6660 331.7911 422.2013 462.2825 536.3824 589.8948 659.4049 729.3912 796.8621 818.8447 878.7386 940.5780 949.3098 962.5208 984.3103 1013.7122 1027.7923 1103.9202 1115.7546 1155.5753 1173.3085 1176.2062 1217.1546 1266.2441 1274.4142 1317.7678 1331.2593 1372.2380 1416.1341 1430.8345 1457.9311 1490.7735 1501.6742 1502.7987 1552.0698 1764.5392 3076.0353 3090.8703 3122.9460 3145.4749 3156.9515 3158.4136 3168.3978 3215.1871 Zero-point correction (Hartree): 0.147554 isoprene1NO3-34epoxy-2-OO.pmmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12646870 Electronic state : 2-A Cartesian coordinates (Angs): O -0.671556 1.953024 -0.738883 C -1.735732 2.185000 0.166305 C -1.616450 0.921822 -0.562827 C -1.180728 -0.350386 0.133687 C 0.204127 -0.250566 0.746440 O 1.134278 -0.169640 -0.332739 N 2.429860 0.087483 0.067528 O 2.628836 0.212629 1.244577 O 3.197053 0.149471 -0.837400 H -1.448075 2.228678 1.211489 H -2.469019 2.915203 -0.151556 H -2.270822 0.747327 -1.411256 C -2.196041 -0.786857 1.175354 H 0.266246 0.643593 1.365005 H 0.417786 -1.129957 1.350818 H -3.198431 -0.763991 0.750042 H -2.165684 -0.113732 2.031030 H -1.971307 -1.798219 1.507188 O -1.167886 -1.348787 -0.938700 O -0.748323 -2.503618 -0.531756 Rotational constants (GHz): 1.2783100 0.7256000 0.5752200 Vibrational harmonic frequencies (cm-1): 32.0536 62.4345 76.6689 104.8856 152.3606 173.7109 202.7400 242.2543 245.2370 298.2805 314.2680 354.5886 396.2836 437.6343 535.9074 610.6949 646.4151 738.0402 816.3806 820.8750 854.1079 937.9218 954.1278 963.7310 984.5489 1010.6897 1025.8018 1105.4821 1115.3996 1152.0878 1172.8005 1179.0519 1199.2197 1264.2144 1290.3366 1312.6349 1342.2181 1374.1546 1407.7439 1430.5085 1460.0169 1489.8815 1499.8813 1504.5207 1551.5013 1764.2215 3075.7255 3103.7210 3124.5598 3152.1375 3155.7638 3158.5427 3166.2153 3217.4263 Zero-point correction (Hartree): 0.147540 isoprene1NO3-34epoxy-2-OO.pmpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13042441 Electronic state : 2-A Cartesian coordinates (Angs): O -2.165851 1.483513 -0.823166 C -1.834603 1.967462 0.469935 C -1.945686 0.534727 0.202229 C -0.721732 -0.344434 0.083683 C 0.259588 0.232057 -0.928465 O 1.538356 -0.404977 -0.862778 N 2.464599 0.201378 -0.024483 O 2.157812 1.233538 0.504203 O 3.481612 -0.406907 0.052173 H -0.854056 2.422687 0.559980 H -2.637973 2.468324 0.994328 H -2.828367 0.003237 0.540884 C -0.138844 -0.660590 1.446754 H -0.094583 0.016079 -1.933401 H 0.368709 1.304303 -0.816927 H -0.911616 -1.097773 2.074742 H 0.226782 0.251476 1.912900 H 0.678074 -1.375298 1.355314 O -1.139449 -1.606050 -0.553572 O -1.986417 -2.271369 0.162984 Rotational constants (GHz): 1.4452700 0.6763300 0.5471500 Vibrational harmonic frequencies (cm-1): 33.1028 66.2141 96.6922 104.7963 138.2114 198.7001 208.6705 262.1593 276.5839 303.2798 349.9516 356.0913 442.1854 484.2538 532.3765 612.2083 681.0186 690.3330 744.6430 817.0082 861.1478 904.5521 923.8873 933.9942 972.8039 994.0701 1043.0137 1090.3282 1116.7333 1157.9121 1170.6385 1183.8130 1214.6567 1267.2304 1293.7514 1319.9093 1339.0228 1376.8508 1406.8439 1438.2260 1445.0877 1468.5971 1492.1628 1511.5150 1550.1439 1766.6946 3083.6172 3128.7829 3137.2948 3161.9296 3170.3721 3173.5211 3203.8262 3223.3121 Zero-point correction (Hartree): 0.147909 isoprene1NO3-34epoxy-2-OO.pmpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12936037 Electronic state : 2-A Cartesian coordinates (Angs): O 2.201473 -1.393427 -0.854833 C 1.628708 -2.072209 0.254896 C 1.926644 -0.642442 0.308529 C 0.836529 0.400039 0.235268 C -0.122456 0.146302 -0.932876 O -1.464088 0.567263 -0.670587 N -2.278582 -0.382995 -0.080456 O -1.817881 -1.473358 0.128357 O -3.370906 0.021816 0.150215 H 0.603007 -2.397754 0.123893 H 2.290138 -2.763794 0.760071 H 2.803756 -0.310963 0.855413 C 0.168039 0.579909 1.585515 H 0.174958 0.757217 -1.780263 H -0.114429 -0.894980 -1.232816 H 0.929183 0.774514 2.339788 H -0.371668 -0.324092 1.860596 H -0.519013 1.422617 1.550581 O 1.587489 1.634317 -0.044273 O 0.805084 2.636966 -0.286638 Rotational constants (GHz): 1.3009200 0.7756200 0.5761800 Vibrational harmonic frequencies (cm-1): 47.5052 70.2180 89.5671 100.5824 133.7969 203.9806 216.3125 264.5240 283.3574 304.0330 338.5562 413.2138 448.4876 470.2511 513.9251 586.9759 680.0107 701.0606 773.3705 819.0694 843.1425 920.0707 931.9373 938.3528 977.0689 997.7548 1040.9566 1090.9420 1117.3153 1150.5868 1173.6369 1182.6578 1208.9168 1267.4349 1294.5200 1319.4003 1337.3041 1378.5895 1404.4539 1439.3130 1451.8562 1478.4348 1499.8323 1507.2069 1554.1689 1761.4442 3080.5274 3136.3230 3143.7472 3156.5623 3158.8010 3172.1756 3204.4433 3230.4513 Zero-point correction (Hartree): 0.148102 isoprene1NO3-34epoxy-2-OO.pmpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12963129 Electronic state : 2-A Cartesian coordinates (Angs): O -2.088961 1.617538 -0.599876 C -1.274646 2.156144 0.430321 C -1.694414 0.753466 0.443492 C -0.755046 -0.373159 0.084422 C 0.274422 0.011284 -0.978385 O 1.368257 0.738762 -0.413469 N 2.490122 -0.012004 -0.060181 O 2.506539 -1.171988 -0.348281 O 3.313001 0.641597 0.494348 H -0.265139 2.414822 0.135599 H -1.772076 2.853570 1.091969 H -2.494321 0.452539 1.110854 C -0.158037 -0.999674 1.327971 H 0.631465 -0.880683 -1.484466 H -0.167986 0.694227 -1.700613 H -0.958526 -1.292279 2.004142 H 0.479035 -0.276962 1.837273 H 0.428069 -1.879050 1.068896 O -1.534977 -1.389717 -0.635367 O -2.521990 -1.847506 0.066481 Rotational constants (GHz): 1.5045600 0.6741200 0.5393400 Vibrational harmonic frequencies (cm-1): 51.6797 66.7483 69.4546 95.0378 128.1516 203.8396 211.8234 248.4891 283.5439 318.7739 343.7313 360.7059 413.5965 445.9828 547.9976 633.4548 669.4295 686.3311 753.4126 813.5915 870.4350 908.4060 917.2419 938.3097 980.3724 1003.6540 1052.0079 1093.0154 1109.5406 1137.5087 1176.2891 1185.7090 1215.3450 1279.2901 1295.1186 1330.7331 1340.6250 1380.1964 1405.9759 1425.5216 1456.6588 1491.9583 1500.7320 1509.7242 1552.3678 1774.1293 3079.2214 3121.9645 3139.6099 3155.8539 3169.1000 3171.2580 3182.0653 3232.6497 Zero-point correction (Hartree): 0.147918 isoprene1NO3-34epoxy-2-OO.pmpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12808725 Electronic state : 2-A Cartesian coordinates (Angs): O 2.462549 0.391451 -1.214671 C 2.990509 -0.775222 -0.606713 C 2.155183 0.163755 0.143625 C 0.723517 -0.165423 0.506360 C -0.089059 -0.463751 -0.745598 O -1.361747 -1.019727 -0.410400 N -2.426301 -0.115027 -0.339395 O -2.237106 1.005482 -0.701141 O -3.417866 -0.623980 0.074515 H 2.568985 -1.711740 -0.955734 H 4.061538 -0.772216 -0.449520 H 2.633936 0.843110 0.841599 C 0.648154 -1.251407 1.560832 H -0.196190 0.432878 -1.348169 H 0.398142 -1.235982 -1.336737 H 1.309539 -1.008744 2.391342 H 0.954515 -2.204199 1.132495 H -0.368815 -1.347955 1.933798 O 0.135133 1.004451 1.161801 O 0.300617 2.087614 0.466852 Rotational constants (GHz): 1.7372200 0.6274400 0.5909000 Vibrational harmonic frequencies (cm-1): 35.8687 56.5325 88.7529 102.0147 132.7890 165.7107 221.0494 225.8566 277.1508 279.5707 308.7282 424.1451 439.9331 468.6473 509.6716 600.3039 681.6718 687.9568 759.8617 812.1360 871.0688 912.3164 913.0973 941.0890 964.0014 993.5830 1041.6425 1092.6334 1106.7025 1163.0328 1172.6818 1178.0197 1249.3985 1250.4022 1277.9931 1320.2458 1329.6123 1377.5718 1412.1881 1430.7721 1448.7925 1472.9591 1490.0814 1499.9376 1549.9319 1778.3214 3079.7171 3125.4552 3127.5477 3155.7503 3158.1568 3168.4326 3190.2890 3219.0312 Zero-point correction (Hartree): 0.147490 isoprene1NO3-34epoxy-2-OO.pmpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12772607 Electronic state : 2-A Cartesian coordinates (Angs): O 2.323833 -1.178402 -0.970756 C 2.905524 -1.136650 0.322354 C 2.131998 -0.009633 -0.198316 C 0.730119 0.294379 0.277984 C -0.160993 -0.934387 0.181676 O -1.434576 -0.674780 0.773074 N -2.477255 -0.379592 -0.114982 O -2.285283 -0.534005 -1.281486 O -3.456951 -0.021651 0.454123 H 2.464105 -1.807445 1.050769 H 3.985667 -1.068208 0.341880 H 2.664098 0.869115 -0.547085 C 0.740627 0.937123 1.651570 H -0.272229 -1.251562 -0.849840 H 0.259063 -1.751554 0.763876 H 1.422200 1.784459 1.659364 H 1.072723 0.207722 2.389235 H -0.257520 1.277806 1.917064 O 0.120926 1.224227 -0.681182 O 0.721931 2.371089 -0.710273 Rotational constants (GHz): 1.5664300 0.6239100 0.5665100 Vibrational harmonic frequencies (cm-1): 37.3105 52.0998 73.1749 86.1353 126.1917 165.5819 207.3523 234.4320 264.3609 281.7605 348.2736 356.8450 423.1722 484.0352 531.9096 606.6214 674.7444 687.5325 741.1883 810.4883 871.4744 913.2995 918.1923 937.0237 966.9596 993.0626 1041.4631 1095.5401 1111.7402 1159.3953 1170.3778 1185.6255 1219.4424 1267.2141 1289.8558 1321.5624 1334.7664 1382.3238 1408.4484 1434.1085 1447.0070 1474.9975 1490.5762 1502.2402 1549.4806 1782.3553 3081.9539 3125.3991 3131.4858 3158.9981 3167.0259 3172.7081 3193.3786 3221.6971 Zero-point correction (Hartree): 0.147430 isoprene1NO3-34epoxy-2-OO.pmpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12876426 Electronic state : 2-A Cartesian coordinates (Angs): O -1.662451 1.694239 -0.669146 C -0.981598 2.169088 0.483139 C -1.607212 0.844051 0.450474 C -0.802898 -0.435486 0.351853 C 0.124278 -0.481068 -0.864428 O 1.205189 0.445977 -0.735823 N 2.380960 -0.056456 -0.184621 O 3.187533 0.794797 0.012677 O 2.455701 -1.233445 0.014063 H 0.091189 2.262490 0.376703 H -1.484658 2.966476 1.015498 H -2.552390 0.707570 0.967895 C -0.125018 -0.759555 1.666916 H 0.501184 -1.489991 -1.004538 H -0.415113 -0.148074 -1.746427 H -0.856375 -0.725440 2.473640 H 0.648569 -0.022945 1.879363 H 0.325120 -1.749439 1.633930 O -1.736113 -1.543178 0.144330 O -2.521053 -1.336844 -0.870030 Rotational constants (GHz): 1.4703500 0.7087200 0.5846400 Vibrational harmonic frequencies (cm-1): 30.5326 58.8465 85.9150 95.7325 107.3254 201.0472 220.4457 243.9065 272.0803 289.3019 345.5337 385.6577 426.8646 439.6181 529.8558 601.7993 686.7120 696.5751 746.1104 814.9783 881.8147 909.1083 918.9767 942.3620 981.5800 994.5142 1054.6387 1095.7736 1111.4935 1138.9070 1180.3234 1182.2015 1243.2385 1269.9388 1277.6404 1322.9147 1341.9668 1374.6946 1410.3191 1424.3999 1458.5784 1480.7916 1491.0907 1503.2586 1545.7427 1769.0745 3076.1731 3131.9199 3141.0589 3148.7176 3150.7371 3164.6878 3193.6352 3236.6910 Zero-point correction (Hartree): 0.147689 isoprene1NO3-34epoxy-2-OO.pmpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12982766 Electronic state : 2-A Cartesian coordinates (Angs): O 2.359878 -1.366623 -0.671388 C 1.562379 -2.124776 0.224624 C 1.852276 -0.710381 0.469068 C 0.831349 0.378289 0.246273 C -0.127876 0.088981 -0.909011 O -1.157746 -0.825116 -0.519280 N -2.359429 -0.254232 -0.097206 O -2.485290 0.929942 -0.191956 O -3.125904 -1.067569 0.308267 H 0.590539 -2.417023 -0.152684 H 2.097980 -2.871003 0.797119 H 2.601144 -0.455219 1.212602 C 0.143057 0.748044 1.544461 H -0.559641 1.019632 -1.262860 H 0.399616 -0.416160 -1.715495 H 0.890918 0.971713 2.304207 H -0.459759 -0.090048 1.893284 H -0.492409 1.618001 1.402217 O 1.662678 1.504612 -0.201479 O 0.981446 2.592102 -0.380470 Rotational constants (GHz): 1.3236700 0.7513100 0.5609100 Vibrational harmonic frequencies (cm-1): 48.9844 66.4708 74.7939 88.9082 143.6790 195.5312 213.3813 259.2879 265.7479 308.9972 347.8105 369.2161 435.2838 448.6900 517.1011 609.9685 681.5316 694.2921 764.3294 814.0254 853.2099 910.0945 933.8783 940.1022 979.0094 996.3375 1055.4692 1088.0256 1106.4922 1137.0293 1177.6935 1182.5680 1221.1414 1275.5259 1287.5777 1325.5113 1347.4478 1378.3828 1404.4128 1421.8994 1462.8898 1488.0795 1500.8858 1506.8204 1552.3237 1773.4839 3077.4401 3122.9668 3141.0182 3147.1050 3153.2973 3178.2213 3189.9563 3235.2535 Zero-point correction (Hartree): 0.147852 isoprene1NO3-34epoxy-2-OO.pmptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12707993 Electronic state : 2-A Cartesian coordinates (Angs): O 2.242174 -1.450235 -0.827157 C 2.397842 -1.685798 0.563396 C 2.256790 -0.331284 0.033496 C 0.983729 0.472133 0.177190 C -0.219320 -0.329624 -0.301586 O -1.387444 0.211738 0.325670 N -2.551076 -0.463086 0.009753 O -2.463278 -1.395173 -0.739091 O -3.512754 -0.011524 0.544408 H 1.556926 -2.166674 1.050357 H 3.377788 -2.031252 0.866282 H 3.143531 0.290605 -0.040006 C 0.853483 1.037425 1.579177 H -0.306524 -0.267268 -1.383920 H -0.116422 -1.376094 -0.023931 H 1.795548 1.495935 1.876965 H 0.609265 0.239553 2.278844 H 0.062615 1.782250 1.606204 O 1.214253 1.589605 -0.746583 O 0.169507 2.342768 -0.883384 Rotational constants (GHz): 1.3925700 0.6343600 0.5239400 Vibrational harmonic frequencies (cm-1): 40.1423 51.4926 73.3531 115.8977 123.9197 159.9166 198.2420 231.2306 254.3594 294.8578 305.7677 376.6212 414.1551 460.2818 515.6005 579.3421 664.4938 738.7073 820.0365 824.9823 847.2106 937.6044 941.7213 958.5435 978.5869 996.2314 1041.2521 1104.0172 1113.7701 1152.3451 1172.3675 1180.9979 1220.7566 1268.4013 1290.8945 1308.0107 1322.6844 1381.1795 1409.0071 1444.5172 1456.0673 1488.9104 1489.8118 1503.7698 1553.5825 1762.6843 3078.5781 3115.9236 3132.0391 3153.7039 3157.3110 3169.2835 3176.7412 3224.2806 Zero-point correction (Hartree): 0.147571 isoprene1NO3-34epoxy-2-OO.pmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12959923 Electronic state : 2-A Cartesian coordinates (Angs): O 1.975897 -1.689175 -0.760425 C 2.237706 -1.816908 0.628415 C 2.104276 -0.504166 -0.001871 C 0.872126 0.356774 0.169485 C -0.378131 -0.428652 -0.176770 O -1.487778 0.393189 0.201746 N -2.721619 -0.181520 -0.049584 O -2.729014 -1.283882 -0.518746 O -3.632871 0.520305 0.250692 H 1.422953 -2.221491 1.218064 H 3.225871 -2.179495 0.880882 H 3.001138 0.075762 -0.192670 C 0.847824 1.012681 1.537151 H -0.409766 -0.638458 -1.243299 H -0.410548 -1.368980 0.369625 H 1.812490 1.470466 1.742918 H 0.644381 0.257195 2.295055 H 0.073146 1.774059 1.579692 O 0.915034 1.395984 -0.868428 O 1.907339 2.211481 -0.710043 Rotational constants (GHz): 1.4504300 0.5979600 0.4924700 Vibrational harmonic frequencies (cm-1): 51.5127 55.4355 92.7331 102.1183 133.2646 163.5288 212.7926 226.9426 237.3935 283.9274 328.2796 351.8653 377.1299 480.9471 534.2885 608.1973 660.8516 731.3973 788.8968 820.6892 873.2571 925.1193 934.6355 953.3912 978.3321 994.7573 1042.6219 1104.9866 1116.3000 1155.5463 1170.2908 1184.8588 1218.4357 1267.5770 1287.8927 1310.9982 1324.4661 1381.6179 1410.0360 1440.4869 1449.1601 1488.7130 1491.9734 1504.7502 1551.0848 1767.0451 3083.7428 3113.5026 3131.3503 3160.5792 3167.0921 3170.2753 3176.3495 3222.9272 Zero-point correction (Hartree): 0.147617 isoprene1NO3-34epoxy-2-OO.pmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12973303 Electronic state : 2-A Cartesian coordinates (Angs): O -1.473465 1.846832 -1.034224 C -0.823029 2.346765 0.123442 C -1.663482 1.149121 0.176288 C -1.097606 -0.246048 0.271073 C 0.230537 -0.436632 -0.453936 O 1.251244 0.054215 0.427152 N 2.540430 -0.125231 -0.052428 O 3.371746 0.305745 0.681431 O 2.661810 -0.670956 -1.109713 H 0.254523 2.247294 0.130056 H -1.220567 3.276948 0.508665 H -2.661868 1.234827 0.594324 C -1.085473 -0.735456 1.704898 H 0.381524 -1.497856 -0.637315 H 0.244705 0.115760 -1.391881 H -2.096038 -0.701316 2.110014 H -0.438510 -0.098833 2.304066 H -0.720752 -1.758845 1.751824 O -2.072746 -1.031060 -0.503220 O -1.850053 -2.305758 -0.453094 Rotational constants (GHz): 1.2986400 0.6629500 0.5412900 Vibrational harmonic frequencies (cm-1): 42.3930 49.8104 69.7045 118.9987 148.7440 162.9940 198.2917 225.1193 250.5399 294.4939 306.6989 340.9680 411.7691 451.3010 515.3678 615.2051 649.1973 739.0612 804.5566 818.8129 857.7729 938.1572 941.0329 949.9455 979.7175 1000.5419 1055.9811 1092.1558 1111.5967 1142.3702 1176.2000 1181.0613 1218.1847 1267.6971 1281.3547 1318.7855 1336.0378 1377.2186 1408.6782 1427.4451 1462.2285 1492.8940 1501.6825 1520.8274 1549.9849 1768.6395 3082.3919 3105.8387 3144.1670 3153.3108 3161.4212 3170.2224 3173.7319 3238.7891 Zero-point correction (Hartree): 0.147630 isoprene1NO3-34epoxy-2-OO.ppcmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12629891 Electronic state : 2-A Cartesian coordinates (Angs): O -1.696570 1.601603 0.894617 C -0.968912 2.053312 -0.242414 C -0.542736 0.887728 0.527153 C -0.767573 -0.536751 0.058988 C 0.430804 -1.069090 -0.729008 O 1.619064 -1.060111 0.065871 N 2.451356 0.048459 -0.089645 O 2.143361 0.874418 -0.898221 O 3.391274 0.013007 0.635458 H -1.471229 1.906547 -1.189822 H -0.441540 2.989144 -0.109966 H 0.290707 0.992225 1.217679 C -1.139571 -1.431403 1.220416 H 0.273425 -2.119128 -0.968299 H 0.576688 -0.501641 -1.643881 H -1.955161 -0.994603 1.789355 H -0.268103 -1.541415 1.865168 H -1.441879 -2.414131 0.860877 O -1.800142 -0.528701 -0.967588 O -3.006296 -0.660090 -0.505687 Rotational constants (GHz): 1.6516600 0.6580600 0.5698400 Vibrational harmonic frequencies (cm-1): 38.5637 64.5737 72.1903 90.0417 96.9202 180.9054 232.2301 253.7519 269.3117 280.9451 313.5868 377.9017 423.2868 486.6785 530.9696 625.7948 666.4160 685.6297 745.1846 813.3164 875.8015 916.5930 931.5439 951.3268 972.0349 1002.5014 1020.4275 1089.7143 1114.4376 1166.5183 1174.4708 1184.8865 1230.6466 1265.8854 1297.4618 1316.6983 1330.0437 1374.0145 1408.6366 1427.6898 1451.2824 1483.2099 1488.7966 1504.5393 1545.9725 1774.1691 3078.1557 3112.7925 3130.9654 3143.1053 3152.1955 3176.0718 3178.4530 3237.9148 Zero-point correction (Hartree): 0.147528 isoprene1NO3-34epoxy-2-OO.ppcmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12795863 Electronic state : 2-A Cartesian coordinates (Angs): O -1.641499 1.922710 0.743606 C -1.052989 2.141521 -0.534574 C -0.548002 1.115921 0.376022 C -0.833684 -0.360177 0.219650 C 0.291951 -1.088758 -0.520014 O 1.512333 -1.045071 0.224407 N 2.407645 -0.036623 -0.126770 O 2.114476 0.686019 -1.034699 O 3.380283 -0.036562 0.554953 H -1.670747 1.851891 -1.373866 H -0.499484 3.066557 -0.632858 H 0.363827 1.320408 0.930204 C -1.155809 -0.986211 1.560957 H 0.050761 -2.146922 -0.586882 H 0.434266 -0.676327 -1.515034 H -1.962626 -0.431734 2.036606 H -0.272627 -0.945505 2.197222 H -1.451725 -2.024668 1.430879 O -1.991932 -0.445398 -0.661935 O -2.380408 -1.668088 -0.852723 Rotational constants (GHz): 1.4041400 0.6959000 0.5772500 Vibrational harmonic frequencies (cm-1): 36.2748 67.9018 70.0563 111.8087 115.6544 174.7996 202.0067 234.6540 253.3398 283.8240 328.5073 362.8703 428.9680 493.5421 552.6507 588.1642 674.2034 688.7032 743.6055 814.0578 871.5659 917.5394 938.0049 957.5709 979.3851 1001.4429 1025.3422 1092.3811 1113.0170 1169.8338 1177.3891 1182.4370 1229.3072 1258.7771 1294.2181 1322.1279 1337.6612 1372.0516 1403.8551 1423.0390 1463.2792 1489.3743 1496.2460 1505.8138 1547.1841 1771.7837 3079.6503 3122.3731 3140.0561 3145.7746 3158.4523 3169.6913 3183.1877 3240.7792 Zero-point correction (Hartree): 0.147639 isoprene1NO3-34epoxy-2-OO.ppcmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12627418 Electronic state : 2-A Cartesian coordinates (Angs): O 2.506433 1.172505 0.167194 C 1.322659 1.961544 0.145769 C 1.474740 0.781799 -0.702596 C 0.804410 -0.544442 -0.401536 C -0.491101 -0.673996 -1.190494 O -1.375296 0.410259 -0.905399 N -2.349724 0.161839 0.069405 O -2.535578 -0.968527 0.402667 O -2.894866 1.157165 0.419476 H 0.711559 1.894174 1.036261 H 1.433661 2.943735 -0.295057 H 1.689499 0.920473 -1.759943 C 1.731100 -1.705636 -0.694959 H -0.283446 -0.590875 -2.256211 H -0.976953 -1.624380 -0.987620 H 2.673911 -1.568937 -0.173745 H 1.921512 -1.748706 -1.767344 H 1.279904 -2.643910 -0.375296 O 0.374988 -0.545992 0.987856 O 1.292766 -0.929168 1.822706 Rotational constants (GHz): 1.4935900 0.7039900 0.6370900 Vibrational harmonic frequencies (cm-1): 42.8441 45.1644 71.4391 81.3720 100.3560 184.9998 207.7827 226.7707 267.9046 292.2424 333.6865 365.3296 434.3065 491.6319 527.4720 620.4240 668.0409 689.0132 748.7937 812.3403 847.8218 909.6041 937.1036 950.3503 967.5808 1006.8485 1035.1753 1091.0607 1108.2843 1167.1404 1174.6701 1180.9429 1235.7704 1254.0641 1286.4103 1310.2787 1340.9150 1376.8449 1411.0055 1424.7015 1451.6599 1479.5474 1489.3686 1503.2484 1545.2323 1781.6689 3076.9655 3111.6047 3126.5849 3145.4701 3149.0966 3174.8787 3180.6941 3240.8303 Zero-point correction (Hartree): 0.147364 isoprene1NO3-34epoxy-2-OO.ppmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12843323 Electronic state : 2-A Cartesian coordinates (Angs): O -2.562791 1.230777 -0.374602 C -1.349459 1.936440 -0.611176 C -1.461504 0.939319 0.452306 C -0.906396 -0.463613 0.356636 C 0.353742 -0.608779 1.195322 O 1.246368 0.488381 0.989158 N 2.250148 0.291347 0.035510 O 2.419926 -0.814083 -0.379778 O 2.830329 1.297018 -0.218490 H -0.843595 1.679311 -1.531522 H -1.369348 2.984948 -0.343239 H -1.555129 1.288015 1.477720 C -1.950108 -1.485227 0.766933 H 0.100290 -0.556924 2.252908 H 0.844124 -1.554854 0.980908 H -2.807010 -1.403897 0.101328 H -2.279138 -1.281541 1.785470 H -1.544378 -2.492712 0.714770 O -0.552819 -0.656095 -1.046544 O -0.182825 -1.872325 -1.300624 Rotational constants (GHz): 1.4139800 0.7595400 0.6325900 Vibrational harmonic frequencies (cm-1): 29.7205 44.9742 80.6351 92.0557 127.2978 180.0588 208.6885 228.1682 244.2166 296.9927 329.1158 375.5764 433.8735 466.6405 554.6944 604.7778 671.6751 688.4543 756.5953 812.4149 851.5506 909.2023 938.7680 954.6906 965.7734 1006.6820 1031.3766 1089.8088 1109.4274 1165.5286 1178.7545 1181.8430 1217.3729 1262.6043 1287.6347 1312.8774 1341.9960 1371.8861 1407.2265 1418.8535 1461.1549 1476.7851 1493.9595 1502.3497 1547.0166 1778.9066 3079.6271 3112.9112 3134.9013 3148.2244 3156.2025 3172.0773 3175.7117 3244.7301 Zero-point correction (Hartree): 0.147432 isoprene1NO3-34epoxy-2-OO.ppmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12581398 Electronic state : 2-A Cartesian coordinates (Angs): O -3.076344 -0.071903 0.102090 C -2.579911 -1.403660 0.102909 C -1.983708 -0.358316 -0.731514 C -0.674347 0.323365 -0.382845 C 0.448203 -0.395113 -1.118536 O 1.696917 0.260224 -0.907230 N 2.530868 -0.306728 0.065663 O 2.238505 -1.377485 0.503824 O 3.466554 0.383154 0.306296 H -2.077048 -1.700547 1.014165 H -3.232553 -2.135668 -0.355543 H -2.207835 -0.346006 -1.795625 C -0.735037 1.806595 -0.682311 H 0.510527 -1.435839 -0.811305 H 0.278904 -0.341447 -2.192871 H -1.593067 2.251549 -0.187628 H -0.832815 1.942671 -1.759408 H 0.173343 2.301504 -0.346241 O -0.378519 0.076484 1.021171 O -0.895454 0.951232 1.829925 Rotational constants (GHz): 1.8559900 0.5813500 0.5735300 Vibrational harmonic frequencies (cm-1): 41.9327 55.6919 59.5959 80.5885 94.3840 173.4137 220.2332 258.3111 272.1307 278.8405 332.1501 358.9111 432.1938 480.0915 531.7839 632.5102 667.3509 687.6271 759.0379 810.5497 868.2887 910.1766 935.5598 949.6621 962.1427 996.7298 1024.7266 1090.4585 1114.4262 1174.4159 1181.6741 1185.9773 1217.6819 1269.4603 1282.7494 1310.7953 1342.4537 1377.4612 1409.7711 1432.5626 1447.6466 1479.4913 1487.6200 1503.8991 1542.6180 1782.5284 3082.1157 3109.2946 3128.3439 3140.5735 3157.5944 3170.5344 3184.4296 3236.0665 Zero-point correction (Hartree): 0.147437 isoprene1NO3-34epoxy-2-OO.pppppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12672509 Electronic state : 2-A Cartesian coordinates (Angs): O -3.205200 0.061100 0.227776 C -2.826582 -1.235649 -0.214452 C -2.128398 -0.030603 -0.670952 C -0.774984 0.403786 -0.148786 C 0.279277 -0.022837 -1.166773 O 1.561373 0.533269 -0.891095 N 2.446057 -0.291106 -0.184842 O 2.151079 -1.439782 -0.045822 O 3.417584 0.292053 0.165170 H -2.370042 -1.859098 0.541943 H -3.531591 -1.714400 -0.882274 H -2.340455 0.344267 -1.668911 C -0.763246 1.891051 0.142150 H 0.339258 -1.106192 -1.233329 H 0.015068 0.386103 -2.141598 H -1.544061 2.119726 0.864871 H -0.962599 2.438439 -0.779085 H 0.202442 2.197234 0.532712 O -0.580664 -0.348075 1.083636 O 0.449975 0.051081 1.761891 Rotational constants (GHz): 2.0542800 0.5837700 0.5758400 Vibrational harmonic frequencies (cm-1): 38.2281 65.0029 76.1746 93.7076 134.3933 179.4056 205.3161 236.1597 265.7381 288.3980 334.6683 360.7949 434.2000 480.7993 516.3950 615.3927 659.9375 682.0237 783.8911 809.5759 851.8776 910.8948 940.5467 950.2414 969.2908 998.1936 1034.0644 1093.2086 1115.9037 1178.4976 1183.2743 1190.2815 1219.6267 1261.2017 1294.8328 1312.2916 1343.8875 1377.4575 1405.6729 1433.3606 1457.5768 1477.5159 1491.2054 1501.9041 1543.3663 1785.5071 3080.4664 3101.7939 3134.6758 3144.2628 3154.8152 3166.0772 3185.8211 3242.1503 Zero-point correction (Hartree): 0.147607 isoprene1NO3-34epoxy-2-OO.ppptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12737206 Electronic state : 2-A Cartesian coordinates (Angs): O 3.145963 -0.434747 0.318157 C 2.650005 -1.412195 -0.586154 C 1.832460 -0.888375 0.510183 C 0.731758 0.136892 0.297566 C -0.570547 -0.617488 0.102926 O -1.618377 0.355179 0.095638 N -2.880903 -0.182174 -0.090026 O -2.958988 -1.372887 -0.205769 O -3.740060 0.638062 -0.105997 H 2.475831 -1.051996 -1.591879 H 3.094961 -2.394250 -0.489179 H 1.686341 -1.500765 1.396487 C 0.703432 1.138906 1.433355 H -0.556879 -1.156281 -0.843754 H -0.726474 -1.322913 0.918518 H 1.698416 1.543973 1.592347 H 0.372920 0.631242 2.339663 H 0.014245 1.949918 1.212513 O 0.953498 0.787155 -0.986892 O 1.721005 1.830970 -0.921611 Rotational constants (GHz): 1.9514000 0.5127700 0.4662400 Vibrational harmonic frequencies (cm-1): 52.2491 54.9779 62.3395 92.5279 129.3432 162.6410 225.4562 239.0158 265.8464 277.7179 313.4499 334.8160 382.3836 480.2376 536.2909 630.3370 661.5931 745.2683 786.3055 820.3978 867.8769 935.7853 952.5730 953.1400 973.9673 999.2021 1023.3940 1102.2955 1115.6197 1171.8118 1180.0236 1183.7898 1220.9804 1270.0132 1280.0321 1310.6566 1326.4068 1375.0006 1411.5417 1438.4349 1446.1310 1487.3767 1497.3959 1508.6690 1541.3655 1767.1486 3082.6411 3091.5352 3133.0782 3142.4296 3148.3028 3160.6022 3185.7685 3237.4869 Zero-point correction (Hartree): 0.147570 isoprene1NO3-34epoxy-2-OO.ptcmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12899849 Electronic state : 2-A Cartesian coordinates (Angs): O 2.286472 -1.525428 0.385943 C 2.909407 -0.878590 -0.715545 C 1.468539 -0.775774 -0.487875 C 0.813202 0.435169 0.143702 C -0.274645 -0.005043 1.116026 O -1.129848 -0.987998 0.529674 N -2.340040 -0.519336 0.007907 O -2.919318 -1.359131 -0.601254 O -2.653553 0.608763 0.238635 H 3.561045 -0.055171 -0.454433 H 3.265939 -1.541983 -1.492838 H 0.802767 -1.365992 -1.107675 C 1.774806 1.374505 0.839812 H 0.190480 -0.507391 1.962585 H -0.851288 0.851360 1.454601 H 2.390713 1.888873 0.104924 H 2.413923 0.800897 1.509977 H 1.230601 2.120826 1.413401 O 0.181057 1.099756 -0.992817 O -0.361279 2.231828 -0.663008 Rotational constants (GHz): 1.5337300 0.6960200 0.5675000 Vibrational harmonic frequencies (cm-1): 40.1437 57.0435 64.2902 95.7898 129.7225 184.3150 229.2590 248.0750 261.9635 318.6063 348.8532 364.2426 409.7112 450.9170 561.2010 591.9725 671.7283 691.3641 774.0030 812.2241 852.2997 907.5801 943.0068 944.8719 973.3752 991.5388 1040.5146 1090.3908 1114.1889 1159.0609 1174.8636 1189.7527 1219.5071 1269.1881 1291.5771 1317.8882 1336.7704 1376.3023 1407.8034 1422.7306 1455.4411 1471.9004 1499.8491 1510.5868 1549.5735 1779.0291 3081.0537 3113.5500 3145.0476 3161.2040 3166.2883 3170.2920 3178.3663 3237.5001 Zero-point correction (Hartree): 0.147735 isoprene1NO3-34epoxy-2-OO.ptcptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12788539 Electronic state : 2-A Cartesian coordinates (Angs): O 0.227757 1.801946 -0.352342 C -1.090771 2.292597 -0.158899 C -0.845298 0.919871 -0.601715 C -0.936728 -0.267284 0.338045 C 0.044131 -1.367518 -0.111992 O 1.171164 -0.863521 -0.827980 N 2.177259 -0.313709 -0.040039 O 3.062037 0.149893 -0.678119 O 2.047398 -0.386859 1.149019 H -1.360350 2.492290 0.869789 H -1.416467 3.021558 -0.889565 H -0.998786 0.671420 -1.645876 C -0.844866 0.095665 1.804412 H 0.369197 -1.979282 0.725223 H -0.448178 -1.982233 -0.861394 H -1.760932 0.594226 2.116171 H 0.004982 0.752109 1.972173 H -0.713982 -0.800532 2.407509 O -2.291462 -0.824622 0.205572 O -2.576281 -1.203535 -1.000256 Rotational constants (GHz): 1.4570200 0.7540100 0.6555000 Vibrational harmonic frequencies (cm-1): 40.7930 73.3682 96.3727 116.2291 150.4446 192.0411 245.8457 256.6826 271.9798 313.3598 338.7730 381.2281 419.2251 463.0725 541.1964 594.7806 689.1063 704.4172 735.9535 817.9598 881.9431 908.6776 926.8755 946.7764 972.5520 988.4984 1038.2259 1100.3848 1119.7262 1148.9537 1173.7901 1185.9801 1216.8069 1262.8216 1288.6861 1306.4959 1365.0276 1382.2786 1418.7955 1422.8856 1449.3910 1480.9473 1497.4946 1509.0203 1545.5452 1779.0863 3084.2556 3117.8728 3145.0308 3158.1140 3172.2653 3177.6843 3178.8111 3238.2540 Zero-point correction (Hartree): 0.148156 isoprene1NO3-34epoxy-2-OO.ptcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12861362 Electronic state : 2-A Cartesian coordinates (Angs): O -0.491394 2.177504 0.212292 C -1.526168 2.132923 -0.758220 C -0.599747 1.014666 -0.574999 C -0.980516 -0.249079 0.165894 C 0.210315 -0.859445 0.893382 O 1.323480 -1.076210 0.023960 N 2.302146 -0.083064 0.024441 O 2.174385 0.830967 0.784216 O 3.165474 -0.297687 -0.763910 H -2.529959 2.075855 -0.358055 H -1.386027 2.788184 -1.608136 H 0.186218 0.881377 -1.312757 C -2.131617 -0.080102 1.136711 H 0.493223 -0.228730 1.731893 H -0.057793 -1.854653 1.240976 H -3.061534 0.066818 0.591601 H -1.943801 0.783128 1.773227 H -2.236937 -0.969489 1.754330 O -1.376817 -1.151429 -0.917263 O -1.721630 -2.322500 -0.484392 Rotational constants (GHz): 1.2710300 0.7972900 0.5915000 Vibrational harmonic frequencies (cm-1): 42.0866 61.7431 70.1272 91.3888 124.0944 184.8506 218.0173 246.3811 252.2925 320.8055 331.8391 380.1361 423.9404 455.6453 552.0058 596.5675 683.7703 689.7335 763.7441 813.6920 850.6355 916.8419 947.4309 950.3737 974.9299 989.0129 1039.6572 1089.8051 1116.3423 1159.4299 1172.2320 1204.3023 1215.7596 1273.0873 1297.0598 1313.9283 1342.6527 1377.2492 1407.3331 1420.7454 1455.4781 1472.6934 1495.9773 1514.7992 1548.3949 1772.2565 3082.3694 3120.4505 3143.7216 3150.7716 3163.5064 3165.5798 3180.6038 3237.5949 Zero-point correction (Hartree): 0.147775 isoprene1NO3-34epoxy-2-OO.ptcttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13041079 Electronic state : 2-A Cartesian coordinates (Angs): O -1.303537 2.027232 0.185884 C -2.508317 1.534809 -0.387820 C -1.249182 0.810596 -0.531646 C -0.884698 -0.394487 0.313271 C 0.560312 -0.313799 0.771902 O 1.356751 -0.026055 -0.381933 N 2.709214 0.096133 -0.114411 O 3.058885 -0.052131 1.022225 O 3.356688 0.337851 -1.080969 H -3.251261 1.195162 0.321497 H -2.877857 2.102686 -1.231757 H -0.726178 0.858253 -1.480177 C -1.781012 -0.609176 1.515901 H 0.662048 0.485605 1.504188 H 0.872354 -1.260762 1.209823 H -2.767468 -0.921343 1.182061 H -1.864096 0.319418 2.079009 H -1.368550 -1.381744 2.163282 O -0.929751 -1.576547 -0.542555 O -2.097299 -1.740084 -1.082239 Rotational constants (GHz): 1.5236000 0.5792600 0.5244400 Vibrational harmonic frequencies (cm-1): 42.1169 55.4837 76.0500 107.9877 133.0028 165.2688 215.1015 257.4226 265.6880 282.2480 316.9387 341.8966 420.2560 436.4943 521.9598 635.3053 649.4657 736.4983 786.7220 819.5204 870.0632 941.0133 947.9318 959.0819 973.7940 991.1879 1046.6328 1100.6280 1116.8097 1165.3819 1171.1922 1187.4589 1235.1768 1269.2532 1285.0922 1314.0968 1319.8704 1374.5596 1405.1493 1435.4214 1454.0762 1492.2931 1504.0262 1514.2959 1548.7745 1767.9154 3078.3475 3097.9140 3145.6702 3152.4834 3159.0698 3171.6227 3173.7371 3238.4254 Zero-point correction (Hartree): 0.147794 isoprene1NO3-34epoxy-2-OO.ptcttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12745580 Electronic state : 2-A Cartesian coordinates (Angs): O -1.439630 1.937193 0.026911 C -2.648294 1.400567 -0.494277 C -1.384480 0.672335 -0.598090 C -1.017326 -0.471836 0.326160 C 0.436746 -0.378288 0.773559 O 1.238353 0.073738 -0.321249 N 2.563886 0.284042 0.011282 O 2.894740 0.040861 1.138179 O 3.215777 0.686495 -0.897215 H -3.383408 1.118097 0.247964 H -3.028499 1.903728 -1.373894 H -0.868090 0.648909 -1.550143 C -1.893329 -0.585146 1.557619 H 0.504871 0.342197 1.587322 H 0.784842 -1.351777 1.117583 H -2.884889 -0.933331 1.277234 H -1.971070 0.387680 2.039854 H -1.464835 -1.296838 2.262194 O -1.246665 -1.719694 -0.392909 O -0.487079 -1.847687 -1.438331 Rotational constants (GHz): 1.4330700 0.6217600 0.5630000 Vibrational harmonic frequencies (cm-1): 31.6662 42.2607 83.4561 93.3569 130.0288 165.1536 208.2216 248.7910 271.0118 297.1628 325.7771 348.0419 355.8793 462.6031 553.3345 613.3985 638.4302 732.6322 790.3954 819.1321 878.9071 943.1440 949.4882 961.2057 970.2453 990.3019 1045.8017 1104.4497 1120.3415 1162.6404 1174.1689 1192.4481 1235.9677 1268.2500 1280.6772 1313.4866 1320.1002 1375.3631 1411.4482 1438.0756 1449.1619 1493.4815 1504.0661 1509.6556 1545.3489 1765.3808 3078.5316 3093.9454 3143.4342 3151.1620 3154.4913 3169.4314 3185.7655 3235.0423 Zero-point correction (Hartree): 0.147685 isoprene1NO3-34epoxy-2-OO.ptcttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13045071 Electronic state : 2-A Cartesian coordinates (Angs): O 1.573194 -1.982485 0.332517 C 2.697506 -1.511171 -0.397257 C 1.378320 -0.898565 -0.551484 C 0.982992 0.399390 0.122643 C -0.424246 0.304438 0.687799 O -1.266085 -0.173154 -0.367109 N -2.592733 -0.323285 -0.003279 O -2.885812 -0.051619 1.126188 O -3.279225 -0.714946 -0.891025 H 3.458500 -1.023746 0.197688 H 3.051699 -2.178904 -1.171964 H 0.799633 -1.129066 -1.438721 C 1.931626 0.854505 1.212855 H -0.430580 -0.399173 1.519086 H -0.761858 1.283582 1.020087 H 2.881259 1.155006 0.775084 H 2.097583 0.037671 1.913932 H 1.512671 1.705818 1.744667 O 0.997062 1.364491 -0.975462 O 0.628747 2.547742 -0.598139 Rotational constants (GHz): 1.3671300 0.6371300 0.5255100 Vibrational harmonic frequencies (cm-1): 40.6921 54.2372 75.3577 111.7668 131.6276 173.6163 196.5597 252.4286 265.5512 306.7387 313.3251 359.9190 380.6266 441.9675 560.7196 602.3726 639.4341 743.1047 808.0961 820.8045 858.4972 943.2080 953.4626 959.1665 973.4683 991.7069 1039.9556 1100.3954 1117.9629 1157.6771 1174.1105 1190.3482 1220.1376 1269.0527 1293.2778 1312.9543 1329.4647 1372.1943 1406.0705 1429.4547 1456.6963 1494.5602 1508.1444 1511.1514 1547.7194 1767.9071 3081.3455 3104.9147 3145.3386 3161.9227 3165.2749 3168.5968 3174.2781 3238.1248 Zero-point correction (Hartree): 0.147847 isoprene1NO3-34epoxy-2-OO.ptmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12222026 Electronic state : 2-A Cartesian coordinates (Angs): O 2.742756 -1.042796 0.479399 C 2.516971 -1.049663 -0.918047 C 1.405975 -0.929697 0.026584 C 0.728906 0.415844 0.244566 C -0.427022 0.334162 1.279653 O -1.740997 0.475228 0.744263 N -2.205234 -0.606816 0.018849 O -3.283002 -0.432355 -0.444606 O -1.493043 -1.570976 -0.049279 H 2.857039 -0.167265 -1.447216 H 2.684614 -1.997689 -1.412228 H 0.796667 -1.802545 0.213153 C 1.718727 1.483428 0.667049 H -0.352688 -0.589808 1.851338 H -0.376634 1.183140 1.956309 H 2.565581 1.524696 -0.013937 H 2.097366 1.246714 1.659982 H 1.218888 2.448584 0.685754 O 0.169535 0.747444 -1.063419 O -0.359691 1.933134 -1.094349 Rotational constants (GHz): 1.6136300 0.6995600 0.6090200 Vibrational harmonic frequencies (cm-1): 39.0849 52.2919 75.2668 113.9314 157.4854 201.5066 248.9429 273.8060 292.8066 302.6681 336.5253 369.5920 399.1416 473.8802 517.7843 610.8737 678.0705 709.0175 792.0116 819.9522 865.1478 923.6813 941.6831 947.9581 980.0985 994.8337 1035.3788 1096.4312 1110.1980 1144.4020 1167.5449 1186.4180 1200.6584 1261.4427 1274.3769 1320.7409 1351.9760 1382.5916 1407.1812 1428.7095 1448.2219 1484.1457 1491.0278 1504.2341 1546.3443 1771.2108 3086.6630 3104.2037 3136.0388 3162.7945 3165.6621 3177.7135 3211.6636 3230.6125 Zero-point correction (Hartree): 0.148096 isoprene1NO3-34epoxy-2-OO.ptpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12915136 Electronic state : 2-A Cartesian coordinates (Angs): O 0.226869 1.737826 0.186748 C -1.126332 2.158705 0.092958 C -0.679155 0.905474 -0.510082 C -0.928592 -0.449843 0.118715 C 0.226049 -1.408684 -0.182397 O 1.394349 -1.027512 0.538083 N 2.282798 -0.187031 -0.143112 O 3.163949 0.193286 0.552003 O 2.076765 0.021468 -1.302039 H -1.679130 2.144196 1.022655 H -1.294691 3.011112 -0.552274 H -0.527274 0.870010 -1.584708 C -1.253912 -0.402989 1.594794 H -0.016097 -2.401177 0.193680 H 0.428862 -1.464077 -1.248695 H -2.221389 0.068924 1.746608 H -0.484295 0.163978 2.115751 H -1.286253 -1.411626 2.003703 O -2.023277 -1.078485 -0.618191 O -3.129613 -0.407596 -0.528962 Rotational constants (GHz): 1.6558100 0.7040300 0.6129400 Vibrational harmonic frequencies (cm-1): 55.3919 72.8533 101.7952 110.7662 133.3099 184.8507 208.5008 234.1000 271.0875 302.6183 371.6433 378.2233 413.3616 460.3721 495.8288 641.5903 674.2711 685.8807 743.7671 813.0999 880.4001 913.6628 927.5445 945.4638 986.1325 1004.7163 1045.0884 1098.4368 1113.1136 1140.9758 1170.2768 1180.4347 1247.1405 1257.1902 1284.2624 1310.7346 1348.8589 1374.5411 1405.8462 1427.6730 1453.9666 1491.4324 1494.9917 1517.7026 1547.4816 1785.7572 3082.1853 3110.6857 3145.9706 3153.8765 3158.6523 3171.3919 3173.8226 3240.9142 Zero-point correction (Hartree): 0.147955 isoprene1NO3-34epoxy-2-OO.ptpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12947483 Electronic state : 2-A Cartesian coordinates (Angs): O 0.273614 1.795622 -0.206568 C -1.050302 2.297730 -0.301848 C -0.744402 0.898512 -0.603122 C -1.022335 -0.232716 0.367777 C 0.037585 -1.332697 0.245878 O 1.280614 -0.881807 0.779163 N 2.170093 -0.318856 -0.143200 O 1.887035 -0.381976 -1.302472 O 3.129758 0.140033 0.380510 H -1.507717 2.566403 0.641220 H -1.221228 2.977206 -1.126805 H -0.695996 0.586480 -1.640379 C -1.205037 0.213179 1.801084 H -0.241478 -2.176060 0.875764 H 0.151160 -1.663050 -0.781486 H -2.125433 0.784549 1.902086 H -0.359392 0.829463 2.099751 H -1.260957 -0.651441 2.459971 O -2.295121 -0.841555 -0.005975 O -2.278733 -1.341018 -1.205451 Rotational constants (GHz): 1.4097200 0.7602400 0.6618700 Vibrational harmonic frequencies (cm-1): 55.8544 71.7371 99.6921 123.3857 134.5081 176.7171 227.5612 248.8537 274.2270 281.2308 324.4330 383.3933 424.3248 473.9818 531.6058 590.9037 684.0917 695.4363 741.8627 813.3046 884.7540 912.1265 931.1597 945.8930 982.6971 1006.9467 1040.7692 1098.1008 1118.2189 1146.7820 1175.1136 1190.7829 1228.3957 1259.6656 1279.2242 1303.6166 1360.5518 1370.5616 1410.7747 1424.3975 1449.4046 1489.5280 1497.2553 1513.3052 1545.6983 1784.3177 3082.0654 3110.2892 3145.0576 3158.3130 3169.8221 3173.9804 3186.4987 3238.0833 Zero-point correction (Hartree): 0.148015 isoprene1NO3-34epoxy-2-OO.ptpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12927676 Electronic state : 2-A Cartesian coordinates (Angs): O 0.550643 1.802904 0.096283 C -0.679774 2.491622 -0.062257 C -0.486398 1.144501 -0.600904 C -1.029956 -0.100836 0.067902 C -0.087305 -1.290010 -0.148908 O 1.113500 -1.123057 0.601055 N 2.173312 -0.509679 -0.074222 O 3.094056 -0.287765 0.638656 O 2.048956 -0.311201 -1.246964 H -1.243844 2.637905 0.849292 H -0.647624 3.330159 -0.745823 H -0.314177 1.033515 -1.666943 C -1.385505 0.080238 1.526951 H -0.544129 -2.188739 0.258900 H 0.130947 -1.433709 -1.203973 H -2.233465 0.754818 1.627171 H -0.527200 0.492464 2.054917 H -1.649996 -0.876820 1.969642 O -2.226653 -0.397114 -0.716148 O -2.851760 -1.450632 -0.287923 Rotational constants (GHz): 1.4493500 0.7531900 0.6103900 Vibrational harmonic frequencies (cm-1): 55.9907 70.6717 101.2727 116.0791 132.1004 185.1043 200.0881 236.5464 265.4983 306.0841 346.8776 385.0260 423.4767 454.9972 535.9400 588.4404 684.9800 689.7788 756.0964 813.0373 870.2093 913.7270 940.1976 951.4710 980.8165 1011.7621 1038.5381 1098.3656 1112.4956 1139.7221 1174.8878 1181.0292 1225.1641 1260.9896 1284.8634 1307.5323 1363.1390 1372.4889 1406.4352 1423.8008 1454.4185 1491.2599 1495.4438 1513.9906 1546.3855 1782.9030 3084.4939 3118.4262 3145.2095 3156.6334 3164.9141 3170.3815 3177.4580 3239.1614 Zero-point correction (Hartree): 0.147960 isoprene1NO3-34epoxy-2-OO.ptppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12693639 Electronic state : 2-A Cartesian coordinates (Angs): O 1.252037 -2.115048 0.297049 C 2.547137 -1.588908 0.073719 C 1.363101 -0.990613 -0.545966 C 0.796241 0.318840 -0.030130 C -0.405260 0.753133 -0.871418 O -1.388761 -0.282857 -0.892777 N -2.441599 -0.149368 0.013089 O -2.468810 0.826941 0.703822 O -3.198848 -1.062057 -0.037200 H 3.003895 -1.099905 0.925569 H 3.200018 -2.204251 -0.531693 H 1.175479 -1.196753 -1.594746 C 0.514497 0.305403 1.455350 H -0.825898 1.684858 -0.509453 H -0.104276 0.864172 -1.912536 H 1.408300 0.026199 2.009861 H -0.258257 -0.426858 1.678175 H 0.182929 1.291275 1.771728 O 1.855801 1.289943 -0.322720 O 1.500419 2.508041 -0.050406 Rotational constants (GHz): 1.3556000 0.7137900 0.5484600 Vibrational harmonic frequencies (cm-1): 31.7999 51.4706 73.5530 93.9371 118.8079 184.3411 218.3920 261.4783 287.8690 309.8327 328.5527 363.1108 444.9706 458.0041 541.3016 582.7214 685.7034 688.5918 755.2310 812.3863 869.1594 911.1104 943.1942 951.7178 983.5614 1000.9077 1039.7844 1094.2435 1105.1414 1139.0794 1169.9836 1177.6885 1232.8068 1258.8400 1280.7606 1317.6378 1358.5661 1371.0251 1408.9503 1422.6597 1456.1533 1484.4349 1493.4056 1506.2913 1547.6205 1775.6060 3089.5880 3108.7132 3136.2878 3155.1097 3165.8454 3178.7435 3193.2270 3229.3820 Zero-point correction (Hartree): 0.147738 isoprene1NO3-34epoxy-2-OO.ptpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12912327 Electronic state : 2-A Cartesian coordinates (Angs): O 2.770544 -0.697432 -1.002480 C 3.347552 0.015010 0.082595 C 2.017222 0.350377 -0.425184 C 0.733348 -0.085372 0.257213 C -0.255757 -0.462713 -0.839948 O -1.449866 -1.034024 -0.303896 N -2.546841 -0.175107 -0.182871 O -2.467150 0.912409 -0.667349 O -3.451020 -0.684544 0.396138 H 3.450982 -0.551478 0.998408 H 4.179695 0.654695 -0.181551 H 1.908135 1.231106 -1.048333 C 0.914974 -1.178238 1.285850 H -0.489387 0.399092 -1.459300 H 0.185197 -1.250478 -1.448597 H 1.475681 -0.798626 2.137327 H 1.457384 -2.009627 0.837372 H -0.051468 -1.533200 1.633881 O 0.212043 1.053874 1.011493 O 0.031402 2.105954 0.272063 Rotational constants (GHz): 1.9624700 0.5850200 0.5372300 Vibrational harmonic frequencies (cm-1): 34.4961 54.0065 70.6939 95.7370 150.3108 175.7960 235.6157 253.3471 278.3770 299.2587 326.1292 372.0933 423.6542 471.7917 538.6410 601.0322 667.4492 693.6181 770.9019 811.4839 875.8978 914.0255 930.6071 942.9833 951.2998 994.6140 1043.0379 1085.5957 1118.8350 1161.3846 1175.5730 1188.5780 1213.8279 1267.7685 1292.5085 1310.5941 1351.9608 1377.3098 1405.5232 1430.5161 1450.2288 1480.5528 1500.5539 1510.0464 1545.4130 1778.2897 3084.2581 3113.8472 3145.6531 3162.4263 3169.8950 3172.6179 3177.9829 3239.5035 Zero-point correction (Hartree): 0.147826 isoprene1NO3-34epoxy-2-OO.ptpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12995173 Electronic state : 2-A Cartesian coordinates (Angs): O 2.127760 -1.846502 0.151136 C 3.156294 -0.864777 0.152349 C 1.885739 -0.632611 -0.528478 C 0.773566 0.223668 0.049381 C -0.534562 -0.454374 -0.320618 O -1.594015 0.320611 0.247696 N -2.857821 -0.182301 -0.011298 O -3.727177 0.471528 0.467445 O -2.926540 -1.184764 -0.664026 H 3.345247 -0.398248 1.109592 H 4.025989 -1.112194 -0.442248 H 1.857910 -0.712088 -1.611889 C 0.909283 0.512410 1.528108 H -0.649202 -0.494836 -1.403275 H -0.544320 -1.464804 0.086177 H 1.775309 1.146764 1.697627 H 1.037213 -0.427268 2.064759 H 0.021374 1.017472 1.898390 O 0.760064 1.472013 -0.711903 O 1.859072 2.144042 -0.565911 Rotational constants (GHz): 1.7279000 0.5353300 0.4648500 Vibrational harmonic frequencies (cm-1): 47.5239 53.7514 71.9737 103.3840 124.9409 165.7934 211.7235 241.1578 268.2808 285.2849 315.5196 360.2999 405.5049 427.8350 543.6234 611.2505 663.3965 732.4806 788.1889 819.7138 894.2516 928.0685 943.1461 952.9713 972.8176 995.5456 1048.3253 1098.2228 1118.3504 1165.6932 1172.9780 1183.6167 1233.7512 1271.0617 1285.3835 1296.4018 1338.7654 1375.3677 1403.5074 1440.1573 1452.8665 1500.3749 1506.2831 1517.4586 1547.8413 1767.2790 3086.6255 3094.7254 3141.0425 3149.8428 3153.7972 3165.6750 3180.8011 3243.9060 Zero-point correction (Hartree): 0.147781 isoprene1NO3-34epoxy-2-OO.ptpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13054395 Electronic state : 2-A Cartesian coordinates (Angs): O 2.364473 -1.594065 -0.396790 C 3.309793 -0.619676 0.021918 C 2.024460 -0.233302 -0.559306 C 0.846107 0.244451 0.270629 C -0.406298 -0.339827 -0.360757 O -1.518505 0.117615 0.414868 N -2.745350 -0.328932 -0.044974 O -2.744720 -1.042376 -1.007244 O -3.659282 0.068475 0.603173 H 3.461445 -0.559427 1.091349 H 4.198019 -0.550544 -0.592622 H 2.002823 0.115277 -1.586804 C 0.966289 -0.047543 1.749405 H -0.508440 -0.001951 -1.389390 H -0.344393 -1.427138 -0.331963 H 1.772896 0.542950 2.178749 H 1.179986 -1.106270 1.890978 H 0.041114 0.202387 2.261304 O 0.814158 1.704820 0.176206 O 0.615364 2.128360 -1.032478 Rotational constants (GHz): 1.6972600 0.5427600 0.4983600 Vibrational harmonic frequencies (cm-1): 45.5131 51.4830 69.8227 114.1924 128.5090 170.7343 214.8416 235.7380 257.9822 302.2469 327.3988 345.0000 373.8096 472.0477 535.9569 615.5324 649.7444 729.9687 810.2000 820.2186 878.5498 929.3593 943.5747 951.4589 967.5560 995.4438 1044.8230 1098.9815 1120.4152 1158.8868 1175.5777 1188.5879 1218.2449 1270.1042 1291.4267 1299.0983 1347.6191 1372.5970 1408.2563 1434.9350 1450.7367 1500.6227 1505.1730 1513.7892 1546.4689 1767.7240 3084.4534 3102.7768 3146.9499 3161.0552 3162.1201 3165.7865 3175.8484 3240.8742 Zero-point correction (Hartree): 0.147832 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------------- TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mtpdu 8.670e+42 0.00 0.00 8.670e+42 45.2 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cppdu 7.146e+42 0.46 0.46 3.280e+42 17.1 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptpdu 8.725e+42 0.76 0.76 2.408e+42 12.6 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pppdu 5.981e+42 0.87 0.87 1.386e+42 7.23 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cmtdu 6.714e+42 1.06 1.06 1.115e+42 5.81 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmdu 3.966e+42 0.85 0.85 9.389e+41 4.9 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ctpdu 8.679e+42 1.48 1.48 7.076e+41 3.69 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtdu 8.376e+42 1.62 1.62 5.470e+41 2.85 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmmdu 2.647e+42 2.44 2.44 4.278e+40 0.223 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cttud 8.039e+42 3.31 3.31 3.000e+40 0.156 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptpud 8.691e+42 3.53 3.53 2.226e+40 0.116 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cmmud 7.477e+42 3.71 3.71 1.434e+40 0.0748 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pptud 6.219e+42 4.05 4.05 6.619e+39 0.0345 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mttud 8.694e+42 4.45 4.45 4.728e+39 0.0246 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cptud 6.611e+42 4.33 4.33 4.394e+39 0.0229 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pppud 7.833e+42 4.96 4.96 1.809e+39 0.00943 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtud 3.717e+42 4.86 4.86 1.019e+39 0.00531 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmud 4.156e+42 6.34 6.34 9.239e+37 0.000482 Total 1.918e+43 100 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cmmud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07851242 Electronic state : 2-A Cartesian coordinates (Angs): H -1.710524 -1.026164 1.291279 O -1.381762 -0.047196 1.875399 O -0.286962 0.365086 1.135150 C -0.695589 0.641472 -0.209949 C -1.281394 -0.638234 -0.806859 C -1.890237 -1.601724 0.092197 O -2.707845 -0.813949 -0.681456 H -1.937940 -2.683070 0.031216 H -0.880200 -0.967831 -1.757848 C -1.664985 1.807456 -0.274217 C 0.603794 0.997794 -0.915144 H -2.538150 1.592522 0.334284 H -1.992539 1.969348 -1.300868 H -1.180540 2.708854 0.098639 O 1.466756 -0.137301 -1.005509 N 2.426384 -0.256365 0.009081 O 2.643146 0.698195 0.689116 O 2.931792 -1.331420 0.021888 H 0.401445 1.276213 -1.947944 H 1.103225 1.816772 -0.405187 Rotational constants (GHz): 1.6415400 0.6488000 0.6222500 Vibrational harmonic frequencies (cm-1): i2011.4312 50.0927 55.0684 87.6499 122.2113 194.3372 208.5266 226.7983 276.8218 305.1870 360.5201 420.5122 442.5250 488.6932 518.5642 599.7860 666.8617 679.5974 695.4484 776.9083 812.6085 874.3770 882.9364 906.8139 944.1738 952.4977 1015.2153 1031.9991 1079.3605 1085.0922 1091.6999 1131.7564 1185.9615 1219.6631 1234.3324 1255.1451 1324.1572 1341.4010 1378.2014 1410.4185 1427.5393 1458.2585 1479.2046 1492.1419 1503.2435 1577.4820 1784.3121 3077.4885 3113.8708 3149.4575 3168.5466 3177.9508 3180.8228 3183.3430 Zero-point correction (Hartree): 0.141491 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cmtdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08296231 Electronic state : 2-A Cartesian coordinates (Angs): H 1.103212 -1.539276 0.931084 O 1.326065 -0.688885 1.727522 O 1.886521 0.279760 0.910944 C 0.922654 0.699101 -0.053696 C 0.627460 -0.499492 -0.942851 C 0.803708 -1.815893 -0.358435 O 1.777881 -1.324749 -1.190072 H 0.301327 -2.751401 -0.577651 H -0.013409 -0.338645 -1.800654 C 1.610350 1.808579 -0.827133 C -0.334316 1.234657 0.646033 H 0.974959 2.135720 -1.648956 H 2.553367 1.440693 -1.226094 H 1.810654 2.656360 -0.172671 O -1.319465 0.237442 0.946800 N -2.237184 -0.007220 -0.056331 O -3.008824 -0.868564 0.218961 O -2.163793 0.646159 -1.062630 H -0.042908 1.605372 1.626017 H -0.793125 2.030702 0.067532 Rotational constants (GHz): 1.4580500 0.7490600 0.7075800 Vibrational harmonic frequencies (cm-1): i1940.3106 34.6994 57.3181 100.8517 135.4488 190.9789 231.8089 250.8943 291.7094 329.6118 364.1982 366.7923 449.8949 498.5454 541.3484 604.5957 643.8746 682.6190 700.5431 786.5978 818.3462 901.7455 903.9719 929.3421 946.1112 958.5696 996.0367 1034.8254 1058.0433 1082.8474 1088.6517 1120.3328 1174.1306 1199.4667 1237.3237 1241.8242 1300.8722 1340.2820 1375.5027 1411.4778 1422.5177 1469.2325 1476.8534 1492.1720 1503.7504 1656.4142 1756.2224 3072.5819 3122.3039 3149.4887 3162.9185 3171.7186 3181.9990 3192.3050 Zero-point correction (Hartree): 0.141731 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cppdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08386410 Electronic state : 2-A Cartesian coordinates (Angs): H 1.920085 -1.185342 0.946363 O 1.941558 -0.211902 1.632075 O 1.941533 0.780680 0.662338 C 0.745492 0.714841 -0.112540 C 0.690563 -0.649467 -0.779237 C 1.457183 -1.727769 -0.192011 O 1.965269 -1.081272 -1.291256 H 1.279952 -2.797325 -0.205750 H -0.149471 -0.851934 -1.434034 C 0.888306 1.813037 -1.148192 C -0.444213 0.955650 0.819396 H -0.019352 1.878151 -1.746432 H 1.734153 1.597288 -1.797669 H 1.054182 2.768313 -0.652332 O -1.686018 0.931633 0.101305 N -2.354814 -0.285329 0.086501 O -1.853765 -1.210464 0.659754 O -3.373104 -0.241153 -0.525274 H -0.457955 0.241726 1.635245 H -0.385668 1.968493 1.213066 Rotational constants (GHz): 1.5438300 0.6874000 0.6348800 Vibrational harmonic frequencies (cm-1): i1951.9865 34.5442 67.6529 90.8085 139.8746 186.5749 232.1750 258.0441 276.4824 293.1252 350.4894 408.3028 443.3255 497.7375 512.1720 594.1310 659.8150 681.2968 693.7740 786.4461 816.2281 896.4551 897.3784 926.0212 949.4960 966.7943 987.3910 1048.1743 1065.5095 1074.8104 1083.1989 1131.2935 1172.1435 1192.9909 1243.9448 1260.1924 1303.0986 1336.3711 1370.2655 1407.0306 1422.3334 1473.3011 1487.2604 1494.3856 1507.4526 1644.4535 1764.9311 3076.5553 3120.7049 3155.9938 3163.3979 3165.5344 3177.5278 3197.7186 Zero-point correction (Hartree): 0.141673 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cptud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07762431 Electronic state : 2-A Cartesian coordinates (Angs): H -2.195138 0.839107 -1.149161 O -2.459515 -0.306439 -1.294211 O -1.225759 -0.900919 -1.096381 C -0.765640 -0.620640 0.232316 C -0.666270 0.893773 0.405103 C -1.522245 1.738195 -0.410133 O -1.841423 1.559046 0.913321 H -1.349478 2.729943 -0.812741 H 0.257070 1.285693 0.814298 C -1.665236 -1.258586 1.277120 C 0.606553 -1.274386 0.272979 H -2.686246 -0.917308 1.135978 H -1.340209 -0.975397 2.277690 H -1.633215 -2.343130 1.178676 O 1.527807 -0.648989 -0.632058 N 2.504733 0.156487 -0.064930 O 3.251217 0.605237 -0.871736 O 2.493327 0.314614 1.124910 H 1.006835 -1.267097 1.281915 H 0.519057 -2.297735 -0.087214 Rotational constants (GHz): 1.5973300 0.6320300 0.5952600 Vibrational harmonic frequencies (cm-1): i2010.9365 56.4232 61.4970 84.1754 124.9223 187.1171 212.5833 233.3079 274.1668 309.3144 349.7695 410.4584 440.8804 485.0838 516.2201 609.7162 669.6569 687.7434 694.7356 775.7562 813.7216 877.8093 881.2994 923.9480 943.4982 956.4742 1013.8299 1032.3305 1079.0360 1086.1696 1090.9550 1138.1818 1188.8126 1222.2222 1231.0544 1255.4378 1331.9636 1349.5027 1372.7712 1408.7904 1428.3204 1458.3851 1477.0237 1491.8658 1503.7850 1576.8676 1764.4800 3077.6524 3118.1090 3149.7480 3169.6026 3184.7805 3186.5662 3187.9777 Zero-point correction (Hartree): 0.141603 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ctpdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08198418 Electronic state : 2-A Cartesian coordinates (Angs): H 1.257737 -1.464498 0.989814 O 0.896827 -0.646120 1.770396 O 1.490310 0.483782 1.232294 C 0.962912 0.738378 -0.066520 C 1.308751 -0.448222 -0.949877 C 1.565987 -1.715239 -0.300663 O 2.632980 -0.960140 -0.724884 H 1.418370 -2.725473 -0.665033 H 0.997604 -0.400817 -1.987536 C 1.685757 1.996349 -0.518075 C -0.543878 0.988894 -0.026731 H 1.427832 2.230378 -1.549603 H 2.759075 1.835694 -0.445011 H 1.409418 2.837039 0.117208 O -1.219997 -0.271830 -0.138502 N -2.597432 -0.172585 -0.112010 O -3.069737 0.922565 0.009859 O -3.144764 -1.223449 -0.219112 H -0.803035 1.472509 0.913332 H -0.847102 1.623831 -0.858324 Rotational constants (GHz): 1.6412800 0.6228500 0.5603400 Vibrational harmonic frequencies (cm-1): i1956.4533 45.4190 56.4261 90.0095 156.5997 168.1491 219.1828 238.3612 249.6736 302.3370 304.6235 357.6588 424.3064 496.5432 539.5286 607.1762 624.6603 682.8725 757.0469 795.2409 820.2998 899.7539 908.0930 951.0879 960.6504 965.1948 998.7253 1041.3269 1058.6815 1084.1971 1095.6417 1121.3925 1170.6861 1197.6846 1235.4668 1241.7096 1302.7489 1317.1934 1371.7193 1412.7580 1431.4020 1474.2121 1490.3129 1501.0754 1505.7653 1650.5522 1761.7913 3075.8090 3093.5429 3151.5451 3155.8758 3166.4975 3168.0222 3180.6419 Zero-point correction (Hartree): 0.141424 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cttud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07917572 Electronic state : 2-A Cartesian coordinates (Angs): H -2.398891 -0.838948 1.047562 O -2.272932 0.211435 1.582221 O -0.948542 0.504617 1.308174 C -0.765336 0.591156 -0.110500 C -1.148445 -0.750399 -0.734761 C -2.124341 -1.573728 -0.044445 O -2.517224 -0.887562 -1.168140 H -2.216418 -2.652480 0.010782 H -0.428877 -1.208954 -1.402013 C -1.555638 1.746430 -0.702371 C 0.720138 0.858250 -0.271105 H -2.605360 1.635880 -0.448785 H -1.460637 1.752228 -1.787519 H -1.186218 2.688948 -0.300423 O 1.409057 -0.335149 0.124159 N 2.786334 -0.245651 0.031498 O 3.343269 -1.245424 0.352872 O 3.244207 0.793713 -0.351636 H 0.953333 1.091508 -1.309248 H 1.017797 1.688074 0.367053 Rotational constants (GHz): 1.7879700 0.5399100 0.5110200 Vibrational harmonic frequencies (cm-1): i2009.7811 51.0393 62.7271 84.8040 153.2785 168.0366 205.9314 243.7359 257.1955 315.8260 324.5967 338.9437 437.9574 487.2767 518.9226 610.2197 638.2759 696.3407 774.2367 777.1678 820.5173 878.8389 886.0847 945.6572 956.8964 965.1430 1014.5979 1032.7427 1082.6522 1086.1957 1096.8982 1133.6847 1189.4661 1219.1844 1227.7859 1253.8468 1311.2514 1331.0671 1373.5682 1410.6599 1435.0285 1459.0132 1488.2775 1503.0079 1505.7785 1575.8073 1766.2097 3079.1598 3097.3113 3150.6045 3158.4609 3170.7109 3183.5731 3186.4777 Zero-point correction (Hartree): 0.141526 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08357125 Electronic state : 2-A Cartesian coordinates (Angs): H 2.627471 -0.259541 -0.958775 O 2.224784 -1.364795 -0.789883 O 1.634807 -1.223088 0.457070 C 0.538392 -0.310522 0.355718 C 1.115695 1.038878 -0.043561 C 2.383923 1.049596 -0.748640 O 2.372801 1.339666 0.590454 H 2.778915 1.759244 -1.467253 H 0.422667 1.866860 -0.115042 C -0.044459 -0.265307 1.755135 C -0.442303 -0.836275 -0.716019 H -0.838671 0.476644 1.819098 H 0.746992 0.014066 2.447693 H -0.441689 -1.238500 2.034707 O -1.801251 -0.937473 -0.271437 N -2.488018 0.256296 -0.221361 O -1.894878 1.252003 -0.542242 O -3.610992 0.140861 0.148393 H -0.403247 -0.258349 -1.635986 H -0.185971 -1.870103 -0.929548 Rotational constants (GHz): 1.8806800 0.6167600 0.5656000 Vibrational harmonic frequencies (cm-1): i1938.5179 45.6280 71.2090 111.7654 145.9828 188.0280 255.6471 262.5376 295.8309 327.0279 348.1945 359.4077 446.1771 495.5483 527.0169 603.0960 652.8143 685.7068 728.8535 784.7402 823.0848 885.2799 895.4724 933.2068 941.4176 966.0542 1001.6853 1045.3579 1067.5668 1080.0152 1088.2064 1133.5210 1163.0272 1184.9235 1236.7837 1260.7526 1293.1648 1342.8761 1375.7529 1409.3977 1430.1746 1466.8417 1480.3145 1491.4460 1505.2858 1649.4742 1760.9506 3083.4583 3120.0762 3162.0251 3166.7697 3169.0895 3181.5636 3202.5704 Zero-point correction (Hartree): 0.142005 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07477591 Electronic state : 2-A Cartesian coordinates (Angs): H -1.611739 -1.055573 1.269248 O -1.425552 -0.034346 1.854552 O -0.315166 0.459771 1.191628 C -0.648857 0.685037 -0.180874 C -1.083633 -0.647186 -0.801666 C -1.653830 -1.653697 0.071894 O -2.496778 -0.947267 -0.751743 H -1.601205 -2.735565 0.026089 H -0.612103 -0.941261 -1.729603 C -1.742105 1.731970 -0.330181 C 0.652689 1.226603 -0.810154 H -2.674849 1.369341 0.088810 H -1.901268 1.950432 -1.387401 H -1.440237 2.642907 0.183809 O 1.845578 0.959516 -0.071654 N 2.253123 -0.357586 -0.059568 O 1.634508 -1.132118 -0.739082 O 3.198812 -0.552687 0.629548 H 0.757610 0.880318 -1.837381 H 0.635126 2.313199 -0.796705 Rotational constants (GHz): 1.6021400 0.7140400 0.6610900 Vibrational harmonic frequencies (cm-1): i2013.4507 42.0911 68.6512 101.8990 162.3139 213.8801 229.3833 253.0131 274.0821 315.7080 359.0661 390.6403 439.6116 490.7447 521.1066 600.5300 669.7975 680.2055 735.9753 781.2382 821.1680 874.1321 887.7261 923.5525 952.2957 959.0060 1015.1285 1030.8770 1081.7296 1089.3333 1108.3555 1136.4137 1175.5595 1223.1486 1234.5868 1239.0004 1331.2161 1340.4193 1384.5031 1406.6498 1433.8105 1456.9296 1483.6700 1493.6905 1505.3372 1577.1263 1768.3135 3071.9876 3105.6794 3144.6991 3166.3565 3171.7376 3191.3361 3198.3874 Zero-point correction (Hartree): 0.141961 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mtpdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.11924971 E(CCSD/Aug-CC-pVTZ) (Hartree): -699.99392762 T1 diagnostic: 0.023498 E(MP2/Aug-CC-pVTZ) (Hartree): -699.97116131 E(MP3/Aug-CC-pVTZ) (Hartree): -699.96795235 E(PMP2/Aug-CC-pVTZ) (Hartree): -699.98355212 E(PMP3/Aug-CC-pVTZ) (Hartree): -699.97652141 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.48214506 E(UHF/Aug-CC-pVTZ) (Hartree): -697.46713190 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08454285 Electronic state : 2-A Cartesian coordinates (Angs): H -2.290388 0.768030 -1.234471 O -1.900553 1.696578 -0.604006 O -1.755151 1.110203 0.644616 C -0.780281 0.069781 0.598278 C -1.240735 -0.970718 -0.408539 C -2.195162 -0.560816 -1.422022 O -2.649859 -1.253864 -0.330312 H -2.354071 -0.940046 -2.425529 H -0.603845 -1.835484 -0.548721 C -0.758227 -0.502668 2.002219 C 0.561265 0.676078 0.190640 H -0.012980 -1.292876 2.071100 H -1.738481 -0.909030 2.242701 H -0.512671 0.281656 2.716571 O 1.477273 -0.427102 0.133717 N 2.766138 -0.075242 -0.233726 O 2.979818 1.084001 -0.439349 O 3.504371 -1.006220 -0.292978 H 0.495246 1.158040 -0.781228 H 0.885868 1.397700 0.938706 Rotational constants (GHz): 1.7537400 0.5408500 0.5194500 Vibrational harmonic frequencies (cm-1): i1942.5700 49.6118 52.0136 112.5547 139.5911 157.4884 223.9304 233.2341 246.7313 301.6322 331.4905 351.4679 424.1687 498.8762 520.3319 596.2501 650.0235 669.5117 763.0140 795.0689 820.1774 895.7458 909.1243 949.5865 959.5331 971.3152 996.9878 1049.0804 1069.0434 1076.9211 1099.0966 1134.5534 1174.2889 1191.8677 1231.1554 1256.9306 1292.4342 1321.5614 1369.1697 1410.4909 1429.0331 1469.3894 1494.2224 1499.8825 1524.1365 1644.6150 1767.7837 3078.7729 3104.1041 3158.7373 3165.9326 3168.3352 3172.5952 3189.0528 Zero-point correction (Hartree): 0.141617 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mttud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07737303 Electronic state : 2-A Cartesian coordinates (Angs): H 2.780277 0.739152 -0.848700 O 2.056778 1.649510 -0.651424 O 0.817345 1.051234 -0.789181 C 0.681502 0.021131 0.198717 C 1.760748 -1.029183 -0.078912 C 3.005976 -0.582970 -0.679376 O 2.992725 -0.905520 0.656038 H 3.672342 -1.092860 -1.366195 H 1.433134 -2.055080 -0.210867 C 0.758922 0.572178 1.610659 C -0.659183 -0.622816 -0.116747 H 1.729535 1.027988 1.777687 H 0.629601 -0.237384 2.329065 H -0.022507 1.313495 1.756530 O -1.667118 0.352510 0.153791 N -2.953872 -0.094026 -0.087464 O -3.783530 0.726553 0.136095 O -3.080959 -1.220794 -0.478311 H -0.704208 -0.919020 -1.164535 H -0.810793 -1.496096 0.517162 Rotational constants (GHz): 2.2217300 0.4854500 0.4567700 Vibrational harmonic frequencies (cm-1): i2013.7384 52.7752 55.6939 101.0900 125.4469 166.2662 201.6913 251.4724 262.0999 301.9680 320.2505 351.0246 432.0671 492.8051 519.9681 613.8068 640.3171 697.6936 767.0672 794.5612 820.1092 880.8161 903.5116 936.4872 954.5504 972.3803 993.6846 1030.6437 1080.7128 1088.1717 1109.9330 1129.4789 1195.1910 1214.4515 1218.2998 1268.0189 1318.7134 1331.8257 1374.3480 1410.5850 1438.3581 1460.3565 1493.2018 1499.1076 1510.6191 1582.5394 1765.6743 3084.4954 3087.6984 3144.6208 3155.9344 3162.1979 3171.7878 3192.5980 Zero-point correction (Hartree): 0.141541 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmmdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08095477 Electronic state : 2-A Cartesian coordinates (Angs): H 0.458854 -1.472267 1.047192 O 0.010511 -0.551019 1.648821 O 0.936487 0.435607 1.335681 C 0.931508 0.703200 -0.062542 C 1.179852 -0.596764 -0.809013 C 1.017693 -1.852398 -0.113269 O 2.285803 -1.350359 -0.268330 H 0.749075 -2.829834 -0.498312 H 1.138846 -0.550859 -1.891294 C 2.118478 1.632912 -0.277664 C -0.335563 1.452308 -0.507891 H 2.135836 1.986816 -1.308847 H 3.042682 1.100846 -0.066860 H 2.038262 2.490194 0.388622 O -1.550229 1.087207 0.144460 N -2.100923 -0.111500 -0.252238 O -1.589851 -0.675052 -1.183603 O -3.047415 -0.430250 0.387699 H -0.238825 2.494194 -0.210353 H -0.452520 1.396793 -1.590014 Rotational constants (GHz): 1.5522700 0.8121300 0.7148200 Vibrational harmonic frequencies (cm-1): i1946.0100 44.3059 79.1330 133.6822 168.4488 201.9919 229.3092 268.5944 288.4971 313.4886 347.5840 372.8786 413.9143 490.8495 528.9223 603.6232 642.8225 681.5175 726.1149 799.8136 821.7922 884.1587 894.0915 925.1337 951.4962 961.8687 1003.3689 1048.7840 1067.6546 1074.6592 1112.5270 1148.7638 1167.6438 1186.2944 1228.5319 1256.3490 1303.2923 1351.4780 1385.5880 1406.9177 1433.0104 1474.8656 1478.4248 1492.3283 1507.6452 1633.4618 1766.1786 3073.5937 3097.4640 3148.2469 3156.2833 3167.1362 3171.9057 3179.9116 Zero-point correction (Hartree): 0.141922 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08190086 Electronic state : 2-A Cartesian coordinates (Angs): H -1.755903 -1.651387 -0.162194 O -0.645765 -1.671947 -0.557125 O -0.519376 -0.381869 -1.046196 C -0.666304 0.568361 0.010555 C -2.034621 0.369579 0.640682 C -2.701049 -0.906538 0.456729 O -3.083309 0.158117 -0.319292 H -3.417856 -1.416124 1.091205 H -2.296812 1.027471 1.462258 C -0.585805 1.919813 -0.675725 C 0.407620 0.376079 1.076252 H -0.652742 2.717418 0.063831 H -1.408484 2.013873 -1.381168 H 0.358251 2.015062 -1.206140 O 1.681340 0.799113 0.591177 N 2.498015 -0.206559 0.061223 O 3.437721 0.239099 -0.514942 O 2.192845 -1.341280 0.261660 H 0.212530 1.025724 1.928931 H 0.448219 -0.659757 1.401504 Rotational constants (GHz): 2.0513200 0.6262000 0.5583800 Vibrational harmonic frequencies (cm-1): i1941.0946 37.3605 51.0233 90.8604 140.1689 179.9530 216.4498 270.1644 283.1764 336.0264 347.9170 355.9259 433.4077 495.0625 529.6152 603.3202 643.2479 684.7828 707.5319 803.6588 811.5039 883.7593 897.5633 913.6122 950.7634 955.6666 981.5106 1045.3260 1066.3819 1078.9659 1090.1172 1130.7294 1175.6128 1193.7851 1217.7795 1283.8612 1297.5935 1340.7136 1378.7833 1407.2833 1428.8672 1468.5526 1481.2944 1490.1778 1504.3563 1644.3689 1779.4726 3079.6133 3105.2560 3156.4981 3160.4224 3172.9850 3174.2191 3176.3693 Zero-point correction (Hartree): 0.141550 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07713188 Electronic state : 2-A Cartesian coordinates (Angs): H -2.983267 -0.031198 -0.131980 O -2.733082 -1.122910 0.261238 O -1.551515 -1.394255 -0.403801 C -0.542892 -0.433560 -0.027161 C -1.058689 0.953511 -0.418072 C -2.495619 1.172642 -0.455740 O -1.778194 1.684936 0.595166 H -3.088997 1.820585 -1.091567 H -0.397258 1.571343 -1.010319 C -0.220631 -0.534384 1.451368 C 0.622860 -0.875852 -0.932135 H -1.130674 -0.386004 2.024442 H 0.491015 0.238223 1.741041 H 0.197184 -1.513829 1.673906 O 1.891728 -0.955650 -0.277698 N 2.501840 0.259472 -0.034814 O 3.548192 0.158622 0.516883 O 1.924567 1.249477 -0.395008 H 0.448273 -1.909960 -1.219853 H 0.707092 -0.261370 -1.825782 Rotational constants (GHz): 1.8949400 0.6265200 0.5469700 Vibrational harmonic frequencies (cm-1): i1996.0274 60.0991 68.6149 90.6119 135.5183 217.7540 250.7275 266.1454 289.9621 320.5585 340.6896 390.8914 441.7592 483.4880 507.8558 609.7469 668.2050 687.3290 731.7427 777.6925 821.9661 873.7955 885.6484 919.0875 939.9565 965.7707 1013.7935 1032.8705 1071.5766 1087.2429 1107.6856 1132.0766 1161.0713 1222.5409 1235.1328 1252.2152 1332.0226 1342.6508 1379.1968 1407.6245 1432.6581 1454.9078 1482.8759 1489.1973 1505.9010 1576.0087 1766.1041 3084.6688 3110.9289 3158.3562 3165.6335 3168.3235 3187.6762 3200.3441 Zero-point correction (Hartree): 0.141946 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pppdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08334594 Electronic state : 2-A Cartesian coordinates (Angs): H -2.609082 1.130118 -0.360720 O -1.756814 1.824688 0.065598 O -1.114140 0.948927 0.923211 C -0.561359 -0.150523 0.193712 C -1.706483 -0.866105 -0.505224 C -2.931804 -0.127147 -0.751368 O -2.884488 -0.997046 0.307472 H -3.672666 -0.246290 -1.534323 H -1.452543 -1.746346 -1.085642 C 0.053394 -1.036717 1.260525 C 0.424156 0.335400 -0.864650 H 0.484533 -1.928451 0.810042 H -0.722156 -1.325223 1.966873 H 0.829744 -0.494842 1.798558 O 1.622349 0.853600 -0.280983 N 2.672514 -0.044786 -0.155323 O 2.538395 -1.142495 -0.619289 O 3.607913 0.420000 0.410771 H 0.664452 -0.453672 -1.572206 H -0.003027 1.187356 -1.387533 Rotational constants (GHz): 2.1577300 0.5592400 0.5163900 Vibrational harmonic frequencies (cm-1): i1939.4976 38.4373 64.8091 95.0517 134.7494 203.8646 241.6950 269.6773 287.1316 339.5412 348.6702 370.6316 428.4051 493.2391 530.5982 607.3957 650.3472 688.7306 708.1193 801.3714 815.7959 888.9678 901.6638 914.5292 944.5448 953.8498 982.6425 1044.2181 1066.5449 1082.3772 1094.3724 1131.4106 1171.8403 1189.5910 1218.6898 1282.9317 1297.1996 1344.8208 1375.0558 1408.3756 1430.5203 1467.8064 1475.2532 1492.1596 1510.5328 1648.8820 1764.6143 3080.0274 3121.5266 3159.0170 3161.8830 3167.4949 3173.6608 3177.6805 Zero-point correction (Hartree): 0.141800 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pppud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07653405 Electronic state : 2-A Cartesian coordinates (Angs): H 2.163946 1.459675 0.333586 O 1.274720 1.513428 1.111689 O 0.247838 0.931955 0.389051 C 0.609328 -0.414763 0.057657 C 1.849663 -0.356772 -0.832490 C 2.771555 0.749841 -0.640359 O 3.126757 -0.494651 -0.180020 H 3.393603 1.274081 -1.357223 H 1.795955 -0.855699 -1.794702 C 0.819438 -1.264138 1.297143 C -0.557038 -0.908013 -0.792242 H 1.604053 -0.838186 1.914286 H 1.117559 -2.271698 1.007185 H -0.106873 -1.311343 1.865282 O -1.760702 -0.952344 -0.032242 N -2.599235 0.164483 -0.152004 O -2.377132 0.942065 -1.028932 O -3.469115 0.157137 0.655858 H -0.692393 -0.286243 -1.674155 H -0.377820 -1.939632 -1.091716 Rotational constants (GHz): 2.0666300 0.5687900 0.5474800 Vibrational harmonic frequencies (cm-1): i2027.0215 46.0328 59.7464 81.9932 124.9533 181.4302 207.8980 267.0432 274.6113 297.8831 341.5875 421.4483 440.8343 492.1832 516.5266 607.6114 657.8819 681.2976 705.4726 783.4791 811.0054 878.8287 892.2016 913.0876 943.9290 960.2619 987.2055 1030.0105 1079.4051 1085.0765 1097.0831 1128.6441 1203.1934 1209.8120 1216.3598 1268.0293 1325.5238 1343.6702 1379.5501 1407.4349 1433.2573 1458.8114 1482.8014 1492.3689 1502.9428 1581.1805 1783.5440 3082.6246 3106.4150 3154.6032 3157.9715 3166.7050 3173.1425 3189.2077 Zero-point correction (Hartree): 0.141510 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pptud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07818983 Electronic state : 2-A Cartesian coordinates (Angs): H -3.037938 -0.212205 -0.115943 O -2.658804 -1.296687 0.186565 O -1.467710 -1.374241 -0.514240 C -0.581535 -0.340069 -0.067736 C -1.246001 1.009534 -0.334903 C -2.698610 1.065474 -0.349327 O -2.029583 1.573903 0.735461 H -3.371965 1.687557 -0.928525 H -0.662264 1.742846 -0.879520 C -0.198350 -0.514264 1.388777 C 0.595392 -0.523413 -1.025968 H -1.088819 -0.466207 2.008493 H 0.471903 0.287333 1.700962 H 0.295995 -1.473351 1.527619 O 1.587299 0.480998 -0.805130 N 2.654451 0.122904 0.020899 O 3.377733 1.038329 0.243713 O 2.728054 -1.012721 0.385365 H 1.018105 -1.518224 -0.924158 H 0.272530 -0.368281 -2.054156 Rotational constants (GHz): 1.9385300 0.5781200 0.5202700 Vibrational harmonic frequencies (cm-1): i2018.4548 47.9676 59.8959 93.5847 125.4111 199.1924 237.2483 247.3227 279.9563 313.4224 349.8453 429.3878 435.8735 486.9709 512.0935 600.5593 666.8378 679.7927 699.8243 776.7875 812.8038 878.5734 896.6310 910.1262 940.8142 958.4035 1009.4066 1032.5834 1069.0737 1087.6122 1104.0251 1136.2194 1174.5980 1222.6615 1235.8101 1265.6950 1330.5291 1334.1408 1373.2335 1407.4683 1427.0515 1458.4390 1488.7172 1493.4420 1506.9400 1578.7974 1776.9183 3079.7062 3112.7616 3154.7202 3165.3441 3177.1509 3182.4098 3184.8326 Zero-point correction (Hartree): 0.141724 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptpdu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08332585 Electronic state : 2-A Cartesian coordinates (Angs): H 2.146456 -1.430899 0.663148 O 1.219062 -1.274548 1.373980 O 1.064988 0.099001 1.297568 C 0.752242 0.490851 -0.038924 C 1.905057 0.057975 -0.932838 C 2.765568 -1.014985 -0.469250 O 3.197140 0.281360 -0.347086 H 3.341047 -1.740427 -1.033606 H 1.831830 0.307211 -1.985811 C 0.652212 2.004494 0.015057 C -0.514201 -0.186069 -0.541274 H 0.368314 2.393599 -0.962431 H 1.618124 2.416887 0.298738 H -0.096441 2.303608 0.743874 O -1.597982 0.364898 0.212207 N -2.831912 -0.169636 -0.107231 O -2.866822 -0.995358 -0.976061 O -3.720031 0.282349 0.541150 H -0.661256 0.022570 -1.601445 H -0.460800 -1.260302 -0.382537 Rotational constants (GHz): 2.0978300 0.5103400 0.4960000 Vibrational harmonic frequencies (cm-1): i1947.0012 46.1301 53.3627 96.0404 139.7472 178.0797 224.0300 237.0235 259.0421 317.3511 327.3331 351.6528 396.7178 495.0313 535.5507 609.6560 643.8331 678.1126 761.7137 818.0472 823.2940 896.9228 904.2805 942.8611 956.2603 968.0677 983.6651 1044.0890 1065.6767 1082.0607 1103.7695 1128.8882 1174.5567 1195.0130 1215.0427 1284.7399 1297.0111 1321.3343 1373.4450 1410.4595 1435.3344 1467.8609 1489.5578 1500.2798 1512.1121 1649.2982 1763.7486 3080.0639 3091.8665 3156.9884 3161.0104 3163.4597 3174.8554 3175.6704 Zero-point correction (Hartree): 0.141615 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptpud ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07883933 Electronic state : 2-A Cartesian coordinates (Angs): H -3.020929 -0.187636 -0.618569 O -2.826429 -1.219154 -0.062343 O -1.486783 -1.429706 -0.337319 C -0.713993 -0.355085 0.215699 C -1.167804 0.946674 -0.442217 C -2.539513 1.029523 -0.916319 O -2.197903 1.691857 0.235946 H -2.959320 1.564268 -1.761078 H -0.396056 1.568896 -0.880401 C -0.812758 -0.309604 1.727849 C 0.684607 -0.720781 -0.271707 H -1.848447 -0.175626 2.024909 H -0.226872 0.521575 2.115774 H -0.434856 -1.242777 2.143418 O 1.551776 0.293343 0.245128 N 2.883758 0.127061 -0.103840 O 3.159644 -0.827531 -0.771295 O 3.587028 0.984610 0.323666 H 0.970491 -1.697847 0.112946 H 0.727780 -0.731988 -1.360225 Rotational constants (GHz): 1.9655700 0.5150100 0.4720500 Vibrational harmonic frequencies (cm-1): i2014.8204 53.2490 56.1471 96.8400 141.1989 158.8777 206.2393 238.5631 260.8965 302.3360 327.1038 343.3624 435.2361 490.1856 515.6425 600.0968 646.1734 696.3079 774.8396 778.9096 819.9566 879.5268 900.6578 947.3846 953.7895 968.0216 1013.4611 1035.3718 1069.7104 1087.2046 1115.4836 1134.6661 1182.3711 1216.6752 1224.2742 1264.4889 1310.4626 1328.0099 1371.7395 1409.1489 1432.2612 1458.5164 1492.3571 1498.2628 1523.4806 1579.3474 1770.2299 3082.8494 3095.0695 3155.8856 3158.9396 3165.9962 3178.1777 3184.9356 Zero-point correction (Hartree): 0.141545 ################################################################################# (R,R)-1-NO3-isoprene-3,4-epoxide-2-OO ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- isoprene1NO3-34epoxy-2-OO.mmptpp 5.719e+43 0.36 0.36 3.089e+43 10.9 isoprene1NO3-34epoxy-2-OO.mmcmpp 2.192e+43 0.00 0.00 2.192e+43 7.74 isoprene1NO3-34epoxy-2-OO.mmpttt 6.104e+43 0.62 0.62 2.150e+43 7.59 isoprene1NO3-34epoxy-2-OO.mmcttt 4.499e+43 0.50 0.50 1.932e+43 6.82 isoprene1NO3-34epoxy-2-OO.mmpttp 5.524e+43 0.68 0.68 1.753e+43 6.19 isoprene1NO3-34epoxy-2-OO.mmpmtt 1.884e+43 0.07 0.07 1.678e+43 5.92 isoprene1NO3-34epoxy-2-OO.mppttp 3.021e+43 0.49 0.49 1.323e+43 4.67 isoprene1NO3-34epoxy-2-OO.mhctpt 4.350e+43 0.75 0.75 1.220e+43 4.31 isoprene1NO3-34epoxy-2-OO.mmcptt 2.657e+43 0.55 0.55 1.048e+43 3.7 isoprene1NO3-34epoxy-2-OO.mmpmtp 3.476e+43 0.83 0.83 8.504e+42 3 isoprene1NO3-34epoxy-2-OO.mcmmtt 1.208e+44 1.72 1.72 6.639e+42 2.34 isoprene1NO3-34epoxy-2-OO.mhpttm 3.346e+43 1.01 1.01 6.077e+42 2.14 isoprene1NO3-34epoxy-2-OO.mhctpm 3.439e+43 1.09 1.09 5.441e+42 1.92 isoprene1NO3-34epoxy-2-OO.mmpptp 1.030e+44 1.76 1.76 5.280e+42 1.86 isoprene1NO3-34epoxy-2-OO.mcpmtp 2.190e+43 0.88 0.88 4.960e+42 1.75 isoprene1NO3-34epoxy-2-OO.mcmtpt 3.672e+43 1.24 1.24 4.536e+42 1.6 isoprene1NO3-34epoxy-2-OO.mcpptp 4.271e+43 1.38 1.38 4.166e+42 1.47 isoprene1NO3-34epoxy-2-OO.mhpptp 5.056e+43 1.49 1.49 4.115e+42 1.45 isoprene1NO3-34epoxy-2-OO.mlcmpt 5.642e+43 1.56 1.56 4.020e+42 1.42 isoprene1NO3-34epoxy-2-OO.mcpttm 2.851e+43 1.18 1.18 3.919e+42 1.38 isoprene1NO3-34epoxy-2-OO.mmcttm 2.919e+43 1.19 1.19 3.896e+42 1.37 isoprene1NO3-34epoxy-2-OO.mmpptt 3.199e+43 1.25 1.25 3.877e+42 1.37 isoprene1NO3-34epoxy-2-OO.mhpptt 3.100e+43 1.26 1.26 3.722e+42 1.31 isoprene1NO3-34epoxy-2-OO.mtpmpm 2.037e+43 1.03 1.03 3.593e+42 1.27 isoprene1NO3-34epoxy-2-OO.mhpttp 4.261e+43 1.55 1.55 3.092e+42 1.09 isoprene1NO3-34epoxy-2-OO.mmpttm 3.519e+43 1.47 1.47 2.947e+42 1.04 isoprene1NO3-34epoxy-2-OO.mmcptm 2.162e+43 1.24 1.24 2.656e+42 0.937 isoprene1NO3-34epoxy-2-OO.mmmptp 3.657e+43 1.68 1.68 2.146e+42 0.757 isoprene1NO3-34epoxy-2-OO.mhpmtp 3.190e+43 1.63 1.63 2.044e+42 0.721 isoprene1NO3-34epoxy-2-OO.mpmttt 3.683e+43 1.75 1.75 1.923e+42 0.678 isoprene1NO3-34epoxy-2-OO.mtmpmt 8.952e+42 1.02 1.02 1.608e+42 0.567 isoprene1NO3-34epoxy-2-OO.mtpppm 4.151e+43 1.94 1.94 1.560e+42 0.55 isoprene1NO3-34epoxy-2-OO.mcmmtm 1.952e+43 1.51 1.51 1.523e+42 0.537 isoprene1NO3-34epoxy-2-OO.mmmttm 4.178e+43 1.97 1.97 1.508e+42 0.532 isoprene1NO3-34epoxy-2-OO.mcmttm 3.254e+43 1.85 1.85 1.422e+42 0.502 isoprene1NO3-34epoxy-2-OO.mmcttp 4.876e+43 2.15 2.15 1.303e+42 0.46 isoprene1NO3-34epoxy-2-OO.mcpmtm 2.194e+43 1.68 1.68 1.297e+42 0.458 isoprene1NO3-34epoxy-2-OO.mppppm 5.477e+43 2.25 2.25 1.230e+42 0.434 isoprene1NO3-34epoxy-2-OO.mpcmtp 1.593e+43 1.54 1.54 1.182e+42 0.417 isoprene1NO3-34epoxy-2-OO.mmpptm 3.064e+43 1.94 1.94 1.152e+42 0.406 isoprene1NO3-34epoxy-2-OO.mmmmpm 4.429e+43 2.18 2.18 1.119e+42 0.395 isoprene1NO3-34epoxy-2-OO.mpmttm 3.266e+43 2.06 2.06 1.013e+42 0.357 isoprene1NO3-34epoxy-2-OO.mpmptm 2.957e+43 2.00 2.00 1.002e+42 0.354 isoprene1NO3-34epoxy-2-OO.mtmmmt 3.601e+43 2.15 2.15 9.560e+41 0.337 isoprene1NO3-34epoxy-2-OO.mppmtp 9.026e+42 1.42 1.42 8.150e+41 0.288 isoprene1NO3-34epoxy-2-OO.mlcptp 1.344e+43 1.68 1.68 7.914e+41 0.279 isoprene1NO3-34epoxy-2-OO.mhmptt 3.242e+43 2.20 2.20 7.889e+41 0.278 isoprene1NO3-34epoxy-2-OO.mcptpt 5.330e+43 2.51 2.51 7.683e+41 0.271 isoprene1NO3-34epoxy-2-OO.mmpmtm 2.831e+43 2.14 2.14 7.677e+41 0.271 isoprene1NO3-34epoxy-2-OO.mhptpt 5.996e+43 2.60 2.60 7.446e+41 0.263 isoprene1NO3-34epoxy-2-OO.mccmpt 4.226e+43 2.43 2.43 6.941e+41 0.245 isoprene1NO3-34epoxy-2-OO.mpmmtm 4.062e+43 2.42 2.42 6.799e+41 0.24 isoprene1NO3-34epoxy-2-OO.mpcptt 1.087e+43 1.68 1.68 6.416e+41 0.226 isoprene1NO3-34epoxy-2-OO.mlcptt 1.442e+43 1.91 1.91 5.705e+41 0.201 isoprene1NO3-34epoxy-2-OO.mhpmtt 2.245e+43 2.27 2.27 4.823e+41 0.17 isoprene1NO3-34epoxy-2-OO.mpcptm 1.043e+43 1.84 1.84 4.658e+41 0.164 isoprene1NO3-34epoxy-2-OO.mcctmp 2.950e+43 2.47 2.47 4.525e+41 0.16 isoprene1NO3-34epoxy-2-OO.mcpptt 2.254e+43 2.33 2.33 4.372e+41 0.154 isoprene1NO3-34epoxy-2-OO.mpcpmm 9.105e+42 1.87 1.87 3.840e+41 0.135 isoprene1NO3-34epoxy-2-OO.mpmpmt 2.312e+43 2.44 2.44 3.742e+41 0.132 isoprene1NO3-34epoxy-2-OO.mppmtm 1.254e+43 2.09 2.09 3.683e+41 0.13 isoprene1NO3-34epoxy-2-OO.mmmppm 2.953e+43 2.60 2.60 3.657e+41 0.129 isoprene1NO3-34epoxy-2-OO.mhpppp 9.076e+43 3.32 3.32 3.321e+41 0.117 isoprene1NO3-34epoxy-2-OO.mtcmpp 3.551e+43 2.78 2.78 3.236e+41 0.114 isoprene1NO3-34epoxy-2-OO.mhcttt 4.080e+43 2.88 2.88 3.167e+41 0.112 isoprene1NO3-34epoxy-2-OO.mppttt 4.998e+43 3.06 3.06 2.864e+41 0.101 isoprene1NO3-34epoxy-2-OO.mcpmtt 3.974e+43 2.93 2.93 2.812e+41 0.0992 isoprene1NO3-34epoxy-2-OO.mhpmmp 3.199e+43 2.90 2.90 2.379e+41 0.084 isoprene1NO3-34epoxy-2-OO.mhpmtm 2.350e+43 2.73 2.73 2.346e+41 0.0828 isoprene1NO3-34epoxy-2-OO.mtpmmp 3.156e+43 2.90 2.90 2.340e+41 0.0826 isoprene1NO3-34epoxy-2-OO.mhmmtm 2.324e+44 4.17 4.17 2.033e+41 0.0717 isoprene1NO3-34epoxy-2-OO.mlcptm 2.810e+43 3.03 3.03 1.692e+41 0.0597 isoprene1NO3-34epoxy-2-OO.mccptp 1.812e+43 2.85 2.85 1.484e+41 0.0524 isoprene1NO3-34epoxy-2-OO.mhcmmt 1.058e+43 2.63 2.63 1.244e+41 0.0439 isoprene1NO3-34epoxy-2-OO.mpmmtt 3.059e+43 3.33 3.33 1.099e+41 0.0388 isoprene1NO3-34epoxy-2-OO.mppptt 2.562e+43 3.23 3.23 1.089e+41 0.0384 isoprene1NO3-34epoxy-2-OO.mhcttm 4.481e+43 3.77 3.77 7.691e+40 0.0271 isoprene1NO3-34epoxy-2-OO.mtcpmt 2.769e+43 3.55 3.55 6.955e+40 0.0245 isoprene1NO3-34epoxy-2-OO.mmcmtm 3.621e+43 3.85 3.85 5.417e+40 0.0191 isoprene1NO3-34epoxy-2-OO.mccptt 2.044e+43 3.52 3.52 5.395e+40 0.019 isoprene1NO3-34epoxy-2-OO.mpcptp 9.701e+42 3.44 3.44 2.912e+40 0.0103 isoprene1NO3-34epoxy-2-OO.mlppmm 5.716e+43 4.51 4.51 2.814e+40 0.00993 isoprene1NO3-34epoxy-2-OO.mtcpmm 2.358e+43 4.05 4.05 2.509e+40 0.00885 isoprene1NO3-34epoxy-2-OO.mhcmtm 1.198e+43 3.94 3.94 1.540e+40 0.00543 isoprene1NO3-34epoxy-2-OO.mccptm 2.396e+43 4.36 4.36 1.525e+40 0.00538 isoprene1NO3-34epoxy-2-OO.mtcttp 2.701e+43 4.45 4.45 1.480e+40 0.00522 isoprene1NO3-34epoxy-2-OO.mhcmtp 1.891e+43 4.25 4.25 1.443e+40 0.00509 isoprene1NO3-34epoxy-2-OO.mhcptp 1.882e+43 4.49 4.49 9.548e+39 0.00337 Total 2.834e+44 100 isoprene1NO3-34epoxy-2-OO.mccmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12719926 Electronic state : 2-A Cartesian coordinates (Angs): O 1.838820 -1.796590 0.456682 C 1.259074 -1.911828 -0.836677 C 1.832925 -0.649029 -0.364417 C 1.023982 0.539314 0.120437 C -0.037726 0.202731 1.158184 O -0.949059 -0.797417 0.704696 N -2.132414 -0.332171 0.123388 O -2.428155 0.812091 0.283294 O -2.714917 -1.194872 -0.452146 H 1.838561 -2.497151 -1.539338 H 0.188301 -2.051262 -0.853060 H 2.808859 -0.371837 -0.751519 C 1.946610 1.606335 0.682095 H 0.438911 -0.235423 2.031614 H -0.577778 1.104827 1.434112 H 2.628532 1.948163 -0.095009 H 2.532748 1.175304 1.493667 H 1.383945 2.457981 1.054881 O 0.360388 1.029759 -1.089049 O -0.165124 2.205710 -0.928078 Rotational constants (GHz): 1.2879300 0.8649400 0.6396500 Vibrational harmonic frequencies (cm-1): 41.9120 45.7950 56.4039 91.9178 121.0252 184.5473 217.6094 244.8891 272.9712 314.4782 335.2149 369.7670 413.9087 469.6680 508.2026 604.7423 681.4317 685.0527 777.3008 813.9119 844.4505 909.1729 936.7906 942.6319 978.4317 1013.0513 1042.0528 1095.6254 1111.2298 1158.4274 1176.0826 1187.6503 1198.4889 1270.1821 1287.0975 1328.7146 1350.5787 1377.4247 1408.6281 1418.1801 1467.8031 1469.9984 1491.5310 1506.0665 1542.5928 1777.2659 3076.2642 3122.1729 3142.7417 3150.2252 3152.6556 3172.3998 3181.3743 3255.6786 Zero-point correction (Hartree): 0.147613 isoprene1NO3-34epoxy-2-OO.mccptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12455455 Electronic state : 2-A Cartesian coordinates (Angs): O 0.357837 1.547940 0.918125 C -0.170589 2.181942 -0.242754 C -0.894969 1.110638 0.442511 C -0.990725 -0.336302 -0.000482 C 0.042459 -0.817912 -1.036872 O 1.286933 -0.125164 -1.071062 N 2.169661 -0.422367 -0.040317 O 1.864575 -1.307449 0.705682 O 3.143828 0.252941 -0.060976 H -0.504187 3.199808 -0.086767 H 0.370327 1.987147 -1.157326 H -1.739937 1.388689 1.065404 C -1.111944 -1.233708 1.215478 H 0.214812 -1.886185 -0.928421 H -0.357051 -0.618101 -2.029688 H -2.014065 -0.976298 1.765330 H -0.246972 -1.087781 1.857001 H -1.157845 -2.280595 0.918379 O -2.228161 -0.441326 -0.799887 O -3.299774 -0.201700 -0.115505 Rotational constants (GHz): 1.6885900 0.7157100 0.6255300 Vibrational harmonic frequencies (cm-1): 17.9264 84.2585 96.4095 116.3916 132.8735 209.4067 227.4784 260.7244 282.0723 309.4133 336.5988 352.2441 410.0702 430.5900 513.5054 635.4088 670.9524 707.8250 740.9346 815.6398 867.8551 913.9646 928.4685 946.2541 966.1147 1016.1383 1028.1950 1107.4763 1119.9661 1141.3825 1174.2924 1194.7354 1207.8566 1283.1309 1295.3818 1339.0813 1349.9577 1384.2804 1412.9997 1423.3244 1468.8352 1484.5054 1493.0807 1507.4013 1544.8738 1781.8378 3083.5040 3106.9734 3147.2044 3154.5128 3161.2977 3163.8817 3179.9391 3250.7707 Zero-point correction (Hartree): 0.148036 isoprene1NO3-34epoxy-2-OO.mccptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12680868 Electronic state : 2-A Cartesian coordinates (Angs): O -0.665374 1.976410 0.812885 C -1.214700 2.060863 -0.495139 C -1.513132 0.933823 0.387447 C -0.873765 -0.441158 0.302170 C 0.100737 -0.637314 -0.860482 O 1.185788 0.289608 -0.823637 N 2.341210 -0.139607 -0.175345 O 2.367665 -1.261421 0.241782 O 3.178172 0.700913 -0.136702 H -1.965923 2.828976 -0.628385 H -0.496645 1.951223 -1.297196 H -2.482510 0.905547 0.878236 C -0.309086 -0.836232 1.650392 H 0.470012 -1.659564 -0.870089 H -0.407542 -0.421287 -1.797449 H -1.089692 -0.762361 2.406545 H 0.493996 -0.153645 1.921433 H 0.077491 -1.852639 1.625180 O -1.943472 -1.402683 0.047434 O -2.638777 -1.095189 -1.006410 Rotational constants (GHz): 1.4421700 0.7191700 0.6001300 Vibrational harmonic frequencies (cm-1): 40.4475 63.3651 94.7946 115.2380 120.8684 191.3274 235.2089 249.5533 273.6526 279.8853 342.5981 380.2512 433.3097 452.9466 518.1802 594.7525 689.4463 698.0227 747.7078 813.1874 888.9007 912.5573 920.5133 946.0517 976.2829 1008.7944 1045.8580 1099.9798 1113.3432 1143.4638 1176.3438 1187.8414 1240.5699 1277.8871 1279.6795 1322.5924 1338.5982 1373.1089 1411.5073 1423.9378 1464.1685 1486.2296 1492.0205 1505.5283 1547.2301 1774.0615 3079.6146 3118.8873 3138.1562 3144.1028 3156.7589 3170.8199 3176.9221 3234.5031 Zero-point correction (Hartree): 0.147879 isoprene1NO3-34epoxy-2-OO.mccptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12567492 Electronic state : 2-A Cartesian coordinates (Angs): O -0.615790 2.145273 0.748011 C -1.029151 2.312555 -0.599798 C -1.506793 1.193365 0.216281 C -0.992501 -0.232242 0.134874 C 0.062307 -0.480933 -0.944070 O 1.222323 0.329970 -0.757450 N 2.275299 -0.253696 -0.054682 O 3.186552 0.492010 0.095482 O 2.154328 -1.391108 0.295663 H -1.693564 3.149326 -0.775158 H -0.249427 2.159316 -1.334535 H -2.515474 1.241975 0.618199 C -0.589969 -0.719066 1.511667 H 0.326535 -1.533889 -0.968896 H -0.326256 -0.178119 -1.914874 H -1.422066 -0.584671 2.202181 H 0.249282 -0.125076 1.870212 H -0.305193 -1.767166 1.479901 O -2.176347 -0.962465 -0.323814 O -1.977852 -2.242167 -0.396390 Rotational constants (GHz): 1.2503900 0.8018900 0.5845800 Vibrational harmonic frequencies (cm-1): 40.3036 63.1640 94.2576 106.1538 120.8779 189.4300 222.3848 252.5095 272.2569 306.0892 346.0442 362.2146 427.0569 451.3262 500.7035 600.1988 688.3154 699.7039 755.2106 812.6159 868.3222 912.8276 934.0985 950.2672 979.7868 1012.3637 1047.9983 1097.8801 1110.4546 1136.4396 1179.0859 1192.0352 1222.3036 1279.0230 1289.7035 1320.4177 1344.0226 1374.2241 1406.3156 1419.7649 1466.7589 1486.1660 1493.3534 1505.0638 1550.2065 1775.7582 3078.7613 3113.2384 3136.8881 3142.3132 3152.7996 3179.0617 3181.6304 3232.8917 Zero-point correction (Hartree): 0.147814 isoprene1NO3-34epoxy-2-OO.mcctmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12703874 Electronic state : 2-A Cartesian coordinates (Angs): O 1.890220 1.832986 -0.383267 C 1.083906 1.894325 0.788854 C 1.762205 0.662562 0.399578 C 1.117468 -0.494413 -0.335011 C -0.287119 -0.224154 -0.849641 O -1.160307 -0.087236 0.275158 N -2.490097 0.090904 -0.070962 O -2.756505 0.113979 -1.239494 O -3.205784 0.204509 0.870701 H 1.498445 2.480096 1.599205 H 0.022830 2.007810 0.615484 H 2.656424 0.371874 0.942550 C 1.994526 -0.905542 -1.506381 H -0.284249 0.692288 -1.441424 H -0.620978 -1.054415 -1.468730 H 3.010329 -1.084821 -1.158918 H 2.013862 -0.106873 -2.245413 H 1.613428 -1.816604 -1.964372 O 1.079808 -1.662033 0.531442 O 0.839401 -1.367499 1.774704 Rotational constants (GHz): 1.3760700 0.6485300 0.6079700 Vibrational harmonic frequencies (cm-1): 47.1958 59.7821 81.5867 104.3758 135.9317 172.2471 209.0494 210.6155 240.4872 280.4247 301.4617 332.1044 411.3661 472.2377 523.3577 594.8210 653.3860 727.3720 799.3724 819.4445 882.8097 938.6441 946.0911 955.4100 973.5607 1009.7731 1049.3272 1091.4195 1112.1443 1161.9099 1170.3532 1184.5588 1212.1472 1269.5427 1275.3245 1312.9924 1336.0004 1371.2615 1412.7746 1427.2263 1467.2680 1491.0264 1503.0055 1510.6845 1554.0006 1765.8123 3078.9251 3090.1152 3147.7962 3149.6833 3153.8126 3160.0885 3165.5457 3244.9203 Zero-point correction (Hartree): 0.147517 isoprene1NO3-34epoxy-2-OO.mcmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12884877 Electronic state : 2-A Cartesian coordinates (Angs): O 2.452708 -1.375891 0.341785 C 1.581081 -1.861789 -0.673633 C 1.787416 -0.428695 -0.467390 C 0.826719 0.475409 0.280670 C -0.201068 -0.278788 1.112939 O -1.151786 -0.970462 0.302998 N -2.334831 -0.272326 0.027932 O -2.537726 0.743113 0.621318 O -3.007138 -0.831246 -0.774946 H 2.077769 -2.340460 -1.507781 H 0.676883 -2.338990 -0.320902 H 2.422716 0.111390 -1.161534 C 1.598670 1.439058 1.161596 H 0.309437 -1.056189 1.679918 H -0.713987 0.392240 1.795204 H 2.330143 1.981606 0.567756 H 2.121756 0.874309 1.932600 H 0.920436 2.150659 1.630273 O 0.045027 1.210699 -0.706158 O 0.779134 1.981355 -1.447015 Rotational constants (GHz): 1.3896800 0.7250800 0.6106000 Vibrational harmonic frequencies (cm-1): 57.2231 67.8209 84.3039 88.6889 121.8835 186.8691 208.7330 227.6592 239.6118 318.0682 351.3630 368.6132 410.0404 470.4251 534.6108 616.8340 680.2546 684.1329 745.6298 812.8802 867.3008 910.5258 934.1629 941.1744 976.7667 1015.2446 1052.3925 1092.4403 1109.0183 1158.6118 1171.9362 1193.5814 1199.3595 1278.0538 1290.1787 1317.2315 1349.9721 1380.8673 1406.0281 1422.6452 1460.7106 1485.3316 1494.2095 1506.4359 1553.6081 1782.9927 3075.6763 3115.8847 3147.9696 3153.1417 3163.5952 3168.8951 3178.7859 3242.6018 Zero-point correction (Hartree): 0.147792 isoprene1NO3-34epoxy-2-OO.mcmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12817084 Electronic state : 2-A Cartesian coordinates (Angs): O 2.655991 -1.142705 0.411943 C 1.788997 -1.867805 -0.452936 C 1.916386 -0.413504 -0.544386 C 0.939455 0.582292 0.044182 C -0.076687 -0.023097 1.001501 O -0.942442 -0.936308 0.324152 N -2.262744 -0.513705 0.121374 O -2.866030 -1.264262 -0.573889 O -2.625640 0.486752 0.659862 H 2.290954 -2.477486 -1.193381 H 0.923732 -2.309529 0.021334 H 2.505334 0.001443 -1.357290 C 1.702631 1.697548 0.735282 H 0.449160 -0.602371 1.760181 H -0.660809 0.760611 1.473498 H 2.420374 2.138791 0.045188 H 2.246251 1.284594 1.583879 H 1.018007 2.469266 1.078844 O 0.239547 1.105186 -1.123812 O -0.583738 2.061089 -0.818723 Rotational constants (GHz): 1.4544000 0.7395200 0.5860100 Vibrational harmonic frequencies (cm-1): 10.8510 54.6446 77.8976 91.5718 124.4374 176.6195 208.4132 229.5776 240.8072 310.0003 345.8501 369.8048 407.0032 441.9292 540.9895 593.8431 664.4906 693.3447 792.9988 811.6786 847.9131 906.7154 939.0013 946.5049 976.1709 1008.7472 1051.2863 1089.2667 1104.3952 1154.3226 1174.3199 1191.8939 1197.3440 1273.3388 1291.1680 1317.9297 1349.7078 1375.1937 1404.2420 1417.9588 1467.2810 1480.8670 1496.6515 1505.0142 1555.2145 1781.1974 3077.7594 3109.1526 3143.8848 3149.8105 3154.6728 3169.2192 3181.5945 3244.4761 Zero-point correction (Hartree): 0.147445 isoprene1NO3-34epoxy-2-OO.mcmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12909141 Electronic state : 2-A Cartesian coordinates (Angs): O -1.908124 1.920284 0.451290 C -1.027078 2.129280 -0.645743 C -1.743393 0.866146 -0.473102 C -1.152345 -0.398779 0.114018 C 0.226592 -0.239603 0.725761 O 1.140587 0.052179 -0.337772 N 2.459715 0.152211 0.070084 O 2.687694 0.003900 1.237009 O 3.207536 0.386404 -0.823871 H -1.382582 2.829623 -1.390701 H 0.020969 2.198140 -0.390092 H -2.606388 0.671735 -1.103320 C -2.103087 -0.971869 1.151392 H 0.208592 0.577384 1.447867 H 0.524473 -1.160982 1.218926 H -3.094739 -1.087605 0.716729 H -2.171231 -0.288659 1.996308 H -1.746710 -1.942192 1.490044 O -1.084828 -1.307535 -1.026402 O -0.564680 -2.451979 -0.714042 Rotational constants (GHz): 1.2895800 0.7008100 0.5641000 Vibrational harmonic frequencies (cm-1): 43.4675 57.1014 67.4045 105.8316 138.4979 187.9418 192.2250 215.8889 245.0792 297.1525 302.7340 357.1423 391.2248 440.8294 545.5081 600.3784 641.9344 737.2068 818.1539 825.4331 854.2820 940.9038 951.7073 958.1022 972.3415 1008.3817 1047.9410 1090.2572 1112.5209 1156.1244 1170.4120 1188.1027 1195.1316 1269.7615 1292.4802 1309.4182 1349.9751 1376.2292 1404.8342 1427.2572 1468.3599 1491.1029 1502.7240 1509.8744 1552.5850 1766.2279 3078.2951 3099.1668 3145.6518 3150.9683 3158.1552 3164.5257 3169.9419 3244.5209 Zero-point correction (Hartree): 0.147601 isoprene1NO3-34epoxy-2-OO.mcmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12815660 Electronic state : 2-A Cartesian coordinates (Angs): O -1.541502 2.058616 0.461030 C -0.740941 2.078364 -0.714532 C -1.563789 0.918318 -0.372859 C -1.055020 -0.349631 0.286785 C 0.377612 -0.286317 0.778531 O 1.233958 -0.156909 -0.362747 N 2.581978 -0.131324 -0.048331 O 3.281256 -0.016980 -1.002648 O 2.878671 -0.219814 1.109492 H -1.087525 2.747410 -1.491891 H 0.326557 2.058598 -0.546935 H -2.492768 0.761865 -0.910876 C -1.965762 -0.719198 1.445841 H 0.495483 0.571900 1.440600 H 0.628691 -1.197733 1.317367 H -2.990858 -0.798751 1.092611 H -1.914589 0.060114 2.204145 H -1.664109 -1.671676 1.878843 O -1.061525 -1.422637 -0.703194 O -2.251773 -1.674987 -1.150451 Rotational constants (GHz): 1.3924800 0.6258400 0.5517000 Vibrational harmonic frequencies (cm-1): 45.0953 60.1470 72.4343 106.5798 136.1679 184.2126 204.3580 226.7416 242.3345 274.9612 333.6200 339.7139 359.9447 470.4719 530.2070 629.2848 637.8448 730.1273 792.5935 819.1617 866.6380 940.5109 947.5008 956.9833 974.9892 1013.8643 1051.7130 1091.0236 1115.1964 1162.0251 1170.7105 1187.9844 1197.7160 1272.2048 1287.9685 1311.1834 1341.7473 1378.7266 1406.9766 1429.3558 1462.8831 1490.0410 1505.5763 1510.2205 1551.5930 1765.9839 3080.2265 3094.3175 3150.1431 3151.9868 3161.3031 3165.2397 3172.0150 3246.9697 Zero-point correction (Hartree): 0.147647 isoprene1NO3-34epoxy-2-OO.mcpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12868066 Electronic state : 2-A Cartesian coordinates (Angs): O 1.831506 -1.811437 0.582643 C 2.406943 -1.522788 -0.684095 C 1.992443 -0.455890 0.229088 C 0.711098 0.342908 0.082154 C -0.259687 -0.330582 -0.873264 O -1.537131 0.309175 -0.881206 N -2.497110 -0.242093 -0.035537 O -2.217064 -1.242591 0.558286 O -3.507458 0.382455 -0.028365 H 3.461138 -1.751282 -0.772554 H 1.795427 -1.787387 -1.537683 H 2.758075 0.078060 0.782304 C 0.122163 0.646484 1.444600 H 0.091111 -0.215816 -1.897092 H -0.359614 -1.383466 -0.622630 H 0.856402 1.176913 2.045645 H -0.136524 -0.289546 1.936188 H -0.766801 1.268910 1.352345 O 1.063426 1.589710 -0.603561 O 1.859571 2.337372 0.093621 Rotational constants (GHz): 1.4618900 0.6628500 0.5402300 Vibrational harmonic frequencies (cm-1): 50.3752 62.1340 77.4937 95.4617 128.0212 192.6012 215.7737 250.6463 266.0437 305.1569 339.7112 354.9812 438.5338 499.1794 514.0910 607.9399 681.0113 690.1381 746.1013 815.1254 875.1825 908.5388 927.1482 945.7068 967.7174 1009.2678 1023.0932 1102.2057 1118.2175 1168.8162 1173.9044 1194.8376 1210.9074 1270.7773 1291.6368 1322.0016 1349.5156 1381.5073 1404.1318 1433.6087 1453.1074 1480.8352 1490.9851 1510.5709 1552.0252 1772.3471 3082.0081 3114.1455 3142.7631 3161.6386 3162.2014 3172.2868 3178.0716 3232.2222 Zero-point correction (Hartree): 0.147886 isoprene1NO3-34epoxy-2-OO.mcpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12989550 Electronic state : 2-A Cartesian coordinates (Angs): O 1.888526 -1.853745 0.131420 C 2.543200 -1.070256 -0.858075 C 1.996507 -0.465044 0.354770 C 0.685031 0.292084 0.417519 C -0.173413 0.032560 -0.810202 O -1.477839 0.601776 -0.680271 N -2.467548 -0.249567 -0.198199 O -2.181445 -1.396342 -0.008584 O -3.507203 0.304048 -0.042001 H 3.612777 -1.219246 -0.928923 H 2.016177 -0.979621 -1.799334 H 2.686123 -0.178529 1.143773 C -0.015605 0.014417 1.731375 H 0.252698 0.547670 -1.667683 H -0.237515 -1.035931 -0.999388 H 0.642120 0.283151 2.556424 H -0.255418 -1.044764 1.796599 H -0.928863 0.601392 1.816040 O 1.017077 1.718448 0.476214 O 1.669687 2.119601 -0.569581 Rotational constants (GHz): 1.5232700 0.6613600 0.5586900 Vibrational harmonic frequencies (cm-1): 48.8471 63.8977 72.5136 99.5108 121.2861 201.4031 227.1455 240.5048 266.7257 298.8138 307.6812 431.1200 444.3654 460.2447 505.2569 605.9519 680.9946 697.8950 759.5229 815.1117 869.9786 908.0477 925.0830 944.4748 965.8695 1002.3163 1023.6402 1100.5535 1113.0817 1168.3266 1173.7108 1186.4288 1237.7905 1259.7812 1286.5588 1320.0287 1343.0767 1379.0802 1408.7058 1428.0408 1457.7932 1484.1979 1491.2583 1512.6554 1552.2447 1769.5727 3079.3225 3120.6591 3142.2810 3146.7990 3154.4458 3170.6863 3181.5094 3234.3583 Zero-point correction (Hartree): 0.147833 isoprene1NO3-34epoxy-2-OO.mcpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12653064 Electronic state : 2-A Cartesian coordinates (Angs): O 1.933919 -1.778973 0.343647 C 2.604368 -1.205116 -0.769717 C 2.081102 -0.378657 0.319098 C 0.799900 0.427409 0.234022 C -0.108052 -0.084030 -0.881872 O -1.463596 0.345818 -0.755085 N -2.313948 -0.529970 -0.087656 O -3.412970 -0.094371 0.030682 O -1.870914 -1.581788 0.275550 H 3.668562 -1.396187 -0.814375 H 2.073368 -1.271046 -1.711376 H 2.785805 0.021053 1.041975 C 0.125391 0.494235 1.589648 H 0.209489 0.333821 -1.834993 H -0.067803 -1.170063 -0.911358 H 0.819314 0.909410 2.318802 H -0.159083 -0.509545 1.900631 H -0.756375 1.129976 1.542989 O 1.298333 1.756348 -0.118306 O 0.341241 2.620381 -0.259710 Rotational constants (GHz): 1.3655900 0.7315400 0.5640200 Vibrational harmonic frequencies (cm-1): 32.9175 64.0703 73.9147 80.9817 105.4373 191.8126 219.7939 259.0961 270.3171 306.3106 330.3096 402.6513 448.5090 463.1460 505.0340 577.0649 679.4243 698.4080 779.4133 815.1564 850.6324 914.9070 940.2457 950.5442 968.8418 1010.7163 1024.2674 1104.3711 1113.5141 1168.9210 1170.1424 1189.4028 1214.7582 1269.7036 1287.4486 1320.3895 1347.1525 1382.7636 1402.8701 1433.1490 1459.0577 1478.4753 1495.0882 1511.9908 1552.0627 1768.3237 3079.8680 3111.9115 3140.7286 3150.0074 3158.8562 3169.9425 3173.5731 3231.3695 Zero-point correction (Hartree): 0.147739 isoprene1NO3-34epoxy-2-OO.mcpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12902142 Electronic state : 2-A Cartesian coordinates (Angs): O 2.768893 -1.017786 -0.538372 C 2.720382 0.276790 -1.126538 C 2.170956 0.024004 0.203174 C 0.694649 -0.148839 0.503242 C -0.103142 -0.424886 -0.762842 O -1.382427 -0.997475 -0.486858 N -2.431477 -0.089141 -0.326938 O -2.218710 1.060634 -0.567675 O -3.435358 -0.618719 0.026399 H 3.675089 0.779533 -1.209167 H 2.061064 0.373388 -1.979674 H 2.738555 0.357088 1.067408 C 0.501164 -1.207592 1.569754 H -0.210842 0.479191 -1.355698 H 0.409397 -1.196601 -1.335107 H 1.105276 -0.964491 2.442169 H 0.818262 -2.172791 1.177884 H -0.542742 -1.273618 1.866475 O 0.234625 1.092055 1.123162 O 0.415754 2.121970 0.355036 Rotational constants (GHz): 1.7296000 0.6304600 0.5821600 Vibrational harmonic frequencies (cm-1): 22.5464 59.0852 75.3252 104.2628 143.9636 166.1283 214.4835 237.2018 274.7731 299.8150 313.3599 427.3877 441.1544 463.7420 507.0591 606.9828 681.8552 693.8733 758.9939 814.5903 867.8349 916.1860 925.5814 944.6210 960.6374 1008.4069 1026.0897 1093.3016 1114.3307 1166.8554 1178.6357 1186.7794 1239.7882 1258.9055 1278.0789 1319.2700 1342.4071 1382.2606 1410.0645 1429.2498 1456.7010 1486.8938 1492.6302 1503.7976 1553.2888 1776.8276 3080.9368 3114.2852 3143.5732 3148.1455 3159.0819 3169.2062 3179.5538 3235.6808 Zero-point correction (Hartree): 0.147754 isoprene1NO3-34epoxy-2-OO.mcpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12749423 Electronic state : 2-A Cartesian coordinates (Angs): O 2.928603 -0.740941 0.633700 C 2.786034 -1.070621 -0.741571 C 2.272653 0.188694 -0.199249 C 0.816314 0.454598 0.127639 C 0.023816 -0.844796 0.212452 O -1.231304 -0.669203 0.865351 N -2.345213 -0.543066 0.028474 O -2.220766 -0.837418 -1.121962 O -3.307553 -0.174911 0.617260 H 3.703896 -1.054656 -1.314711 H 2.114210 -1.893588 -0.949920 H 2.831898 1.097884 -0.398699 C 0.709565 1.295660 1.384416 H -0.126192 -1.277503 -0.772424 H 0.572072 -1.540350 0.847049 H 1.297230 2.205113 1.267797 H 1.102937 0.725604 2.225221 H -0.325635 1.556956 1.582619 O 0.372007 1.231470 -1.026117 O -0.841514 1.671102 -0.891779 Rotational constants (GHz): 1.7911600 0.6158700 0.5809800 Vibrational harmonic frequencies (cm-1): 49.7014 65.8190 71.5357 88.1615 144.0976 174.6775 204.7205 229.1099 276.8030 296.5184 338.4171 414.7191 431.3645 460.6209 503.4549 573.7500 675.2001 692.8636 783.5360 811.4178 850.1769 913.7692 940.3071 953.0342 959.9405 1015.1965 1026.8714 1097.3597 1117.1667 1171.5696 1177.1156 1189.9483 1221.0981 1266.9895 1288.4533 1317.3443 1340.7626 1382.9766 1406.1676 1430.3909 1458.3490 1483.7036 1491.8614 1503.2492 1552.9442 1782.8558 3080.4075 3107.5477 3142.9720 3149.5359 3154.7252 3176.0237 3183.4023 3234.2809 Zero-point correction (Hartree): 0.147751 isoprene1NO3-34epoxy-2-OO.mcptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12712610 Electronic state : 2-A Cartesian coordinates (Angs): O 2.264080 -1.564922 0.733952 C 2.391062 -1.586188 -0.682002 C 2.257919 -0.330074 0.057090 C 0.976968 0.477715 0.154788 C -0.223589 -0.360243 -0.255658 O -1.403980 0.248327 0.276515 N -2.560121 -0.461753 0.009808 O -2.454732 -1.465293 -0.638425 O -3.533224 0.038644 0.473920 H 3.367296 -1.872712 -1.050687 H 1.544460 -2.002493 -1.213902 H 3.146286 0.277163 0.202149 C 0.851262 1.095444 1.533925 H -0.295273 -0.417318 -1.340637 H -0.118589 -1.360464 0.164020 H 1.768288 1.629603 1.777837 H 0.695903 0.304993 2.267103 H 0.010528 1.782355 1.565092 O 1.205748 1.529838 -0.832898 O 0.207135 2.352309 -0.924126 Rotational constants (GHz): 1.3878300 0.6340300 0.5195100 Vibrational harmonic frequencies (cm-1): 33.8101 52.0506 75.2321 98.2054 120.6465 176.7642 187.1813 236.7734 262.5882 293.2615 302.3838 372.2951 417.7623 455.6195 513.0536 581.8314 661.0781 738.1318 819.2915 821.7849 850.8016 945.1401 950.1392 955.6918 974.2338 1016.4106 1026.9737 1109.6551 1120.4493 1168.7041 1170.6681 1190.4646 1223.6698 1269.9937 1287.8569 1316.5840 1323.0033 1380.2906 1408.1985 1437.1144 1457.7755 1491.9032 1500.5339 1514.6821 1553.6017 1764.6364 3079.9966 3091.6169 3141.3813 3151.8654 3152.2331 3156.0655 3181.9535 3232.5704 Zero-point correction (Hartree): 0.147663 isoprene1NO3-34epoxy-2-OO.mcpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12940022 Electronic state : 2-A Cartesian coordinates (Angs): O -2.091028 1.682708 0.819598 C -2.117925 1.838247 -0.593403 C -2.100707 0.514086 0.030721 C -0.869142 -0.366392 0.144225 C 0.389161 0.413152 -0.178229 O 1.499862 -0.409477 0.191996 N 2.731632 0.172247 -0.054471 O 3.645418 -0.523047 0.251261 O 2.734840 1.272924 -0.529002 H -3.050654 2.211395 -0.996097 H -1.217567 2.256079 -1.026414 H -3.022334 -0.057852 0.063478 C -0.837773 -1.047108 1.498756 H 0.439572 0.632070 -1.243454 H 0.403475 1.339459 0.395239 H -1.781284 -1.558070 1.672566 H -0.699062 -0.287936 2.267550 H -0.022820 -1.764219 1.550962 O -0.956302 -1.359758 -0.927131 O -1.951845 -2.174422 -0.771092 Rotational constants (GHz): 1.4507300 0.5921500 0.4902400 Vibrational harmonic frequencies (cm-1): 54.0083 56.8995 83.0644 108.0384 126.8616 169.8525 199.7479 228.8680 256.6641 285.8157 326.8344 343.5599 381.6915 496.5496 517.1960 605.3741 659.9620 731.6298 790.4454 820.4475 878.4918 932.3660 944.4806 953.6164 975.2058 1012.4472 1025.6274 1112.7811 1121.8338 1170.6759 1172.7511 1192.9922 1218.1246 1269.4557 1288.5699 1313.5590 1327.4088 1381.2663 1408.7079 1437.2678 1451.7806 1492.1470 1502.0673 1515.5838 1552.4932 1767.3523 3086.1156 3094.9832 3141.2021 3156.5172 3162.4479 3164.7415 3180.7146 3231.5463 Zero-point correction (Hartree): 0.147809 isoprene1NO3-34epoxy-2-OO.mhcmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12702915 Electronic state : 2-A Cartesian coordinates (Angs): O 0.142936 1.834993 -0.347487 C -1.204640 2.192433 -0.619671 C -0.856717 1.280882 0.473104 C -1.068110 -0.211915 0.386650 C 0.077238 -0.980191 1.052849 O 1.303480 -0.257345 1.133209 N 2.070601 -0.250451 -0.034357 O 1.690250 -0.924801 -0.943514 O 3.035169 0.433919 0.058899 H -1.459746 3.217260 -0.381709 H -1.606566 1.790739 -1.539994 H -0.868572 1.656517 1.492374 C -2.397384 -0.612702 1.004435 H -0.166141 -1.139931 2.101382 H 0.212129 -1.941440 0.561751 H -3.214020 -0.161158 0.443872 H -2.445821 -0.271834 2.037772 H -2.509042 -1.695333 0.981724 O -1.124712 -0.517704 -1.040003 O -1.264466 -1.783149 -1.266212 Rotational constants (GHz): 1.3484100 0.8543900 0.7121900 Vibrational harmonic frequencies (cm-1): 51.4216 79.3037 87.9719 117.5528 147.8780 195.0650 202.4586 237.2715 256.4536 296.8884 345.0836 369.9824 419.8746 463.9694 559.1855 590.6117 671.6957 702.1055 753.6314 815.5929 859.7355 909.5733 936.2872 956.0707 971.7255 994.8209 1033.9171 1102.5552 1112.8776 1166.6151 1178.5227 1181.0647 1200.3577 1265.0720 1304.3765 1308.4582 1343.9936 1378.7255 1407.0446 1421.6212 1459.7923 1475.7059 1493.7614 1502.2527 1543.7888 1785.3584 3075.2042 3111.7516 3141.5403 3147.4185 3155.5744 3160.8751 3167.6352 3240.5402 Zero-point correction (Hartree): 0.147759 isoprene1NO3-34epoxy-2-OO.mhcmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12487008 Electronic state : 2-A Cartesian coordinates (Angs): O -0.147458 1.710004 -0.228329 C 1.219526 2.091913 -0.175908 C 0.787531 0.883530 -0.880650 C 0.966151 -0.516527 -0.336110 C -0.277701 -1.378437 -0.600833 O -1.466424 -0.646641 -0.882218 N -2.158124 -0.167876 0.236512 O -3.079276 0.517616 -0.060067 O -1.768322 -0.513505 1.310087 H 1.467672 2.969137 -0.760388 H 1.684155 2.011374 0.796990 H 0.733448 0.909565 -1.965844 C 2.193015 -1.185412 -0.930429 H -0.131101 -1.942197 -1.519600 H -0.431353 -2.068532 0.226835 H 3.090353 -0.635551 -0.663801 H 2.098568 -1.212058 -2.015051 H 2.280467 -2.207340 -0.561103 O 1.083014 -0.475320 1.121953 O 2.251408 -0.094613 1.532319 Rotational constants (GHz): 1.5019900 0.7681600 0.7008700 Vibrational harmonic frequencies (cm-1): 48.9058 76.9652 86.8361 108.7512 139.2425 203.1832 220.6152 236.1148 253.6423 317.4000 327.5282 372.5697 415.7785 449.8093 540.5309 622.3202 672.4795 699.2231 743.9365 812.9677 861.9441 904.8225 928.9238 949.3019 968.3253 994.7925 1031.0840 1104.6509 1113.4949 1168.2601 1174.9706 1181.8105 1215.9433 1254.0716 1290.7083 1310.7275 1346.9632 1382.4424 1407.6717 1426.7530 1453.9772 1473.1062 1490.6321 1506.1698 1545.6483 1788.7168 3076.6933 3107.4978 3136.7687 3145.2074 3149.0744 3162.5405 3181.9427 3242.8833 Zero-point correction (Hartree): 0.147688 isoprene1NO3-34epoxy-2-OO.mhcmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12408080 Electronic state : 2-A Cartesian coordinates (Angs): O 1.070165 1.807752 -0.068779 C 2.440337 1.474605 0.094297 C 1.529485 0.639957 -0.691002 C 1.025475 -0.691106 -0.165178 C -0.323608 -1.071227 -0.765557 O -1.157317 0.063530 -0.976563 N -2.285361 0.164039 -0.156816 O -2.765796 1.247904 -0.186100 O -2.649845 -0.816683 0.419273 H 3.136865 2.126441 -0.417458 H 2.715076 1.156940 1.092850 H 1.576028 0.683417 -1.776369 C 2.039217 -1.787600 -0.440254 H -0.154574 -1.495699 -1.755196 H -0.826015 -1.807020 -0.142976 H 2.939393 -1.606266 0.143757 H 2.304230 -1.795483 -1.496546 H 1.634633 -2.762399 -0.169951 O 0.949969 -0.618214 1.281974 O -0.146369 -0.063787 1.708414 Rotational constants (GHz): 1.5503100 0.7441900 0.6555600 Vibrational harmonic frequencies (cm-1): 51.3044 57.4712 80.2467 97.7182 144.1581 196.8917 219.9578 235.2954 242.2465 294.9163 312.9953 378.2192 403.1733 476.5298 550.7655 583.9511 661.5732 696.6042 765.4303 809.7647 864.5306 905.7813 939.8470 956.7336 977.0801 1000.6071 1036.2951 1102.8513 1109.8922 1169.2071 1174.9581 1181.0312 1230.3588 1254.0951 1278.7027 1304.9544 1335.3355 1377.8904 1414.2846 1428.4473 1447.8872 1477.0771 1492.7125 1500.4224 1543.9461 1783.4329 3074.4349 3097.5895 3132.1644 3137.0995 3151.4904 3160.8569 3166.5972 3229.5245 Zero-point correction (Hartree): 0.147391 isoprene1NO3-34epoxy-2-OO.mhcptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12425987 Electronic state : 2-A Cartesian coordinates (Angs): O -0.903990 1.830307 -0.219007 C -1.785613 1.684659 0.884467 C -0.624403 0.811207 0.703124 C -0.763462 -0.628962 0.246513 C 0.328501 -1.055460 -0.751268 O 1.309494 -0.051847 -1.028741 N 2.294335 0.077355 -0.070104 O 2.205159 -0.607454 0.915623 O 3.123624 0.878641 -0.351106 H -1.734218 2.477173 1.620210 H -2.771887 1.314670 0.635889 H 0.245399 0.979309 1.331902 C -0.842630 -1.547989 1.450684 H 0.825060 -1.961360 -0.414284 H -0.122720 -1.210940 -1.726248 H -1.694818 -1.275804 2.071091 H 0.071405 -1.463106 2.034212 H -0.959215 -2.581421 1.126949 O -2.072461 -0.784283 -0.391201 O -2.136039 -0.315453 -1.599334 Rotational constants (GHz): 1.4917500 0.7150100 0.6634600 Vibrational harmonic frequencies (cm-1): 35.4419 59.4231 82.5970 126.0052 142.5545 193.2632 227.6663 239.4816 260.0977 303.8064 336.5170 381.7824 424.5899 487.1838 552.7679 589.4486 676.3293 711.5836 746.7075 821.6469 872.2005 921.2741 939.1543 956.5324 969.8481 990.4734 1034.5793 1097.4500 1115.8902 1173.2751 1175.9272 1190.6760 1226.2552 1247.2481 1286.1199 1310.4042 1350.4793 1380.2762 1415.1373 1426.8453 1447.6859 1476.4459 1496.3565 1501.1725 1544.6703 1760.9133 3077.9747 3123.1855 3140.1230 3148.6865 3153.5793 3171.9994 3186.8875 3236.1333 Zero-point correction (Hartree): 0.147955 isoprene1NO3-34epoxy-2-OO.mhctpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12940214 Electronic state : 2-A Cartesian coordinates (Angs): O -1.156726 1.901701 -0.532897 C -2.390330 1.659821 0.131056 C -1.157605 0.986601 0.540591 C -0.831643 -0.450761 0.193918 C 0.517447 -0.526770 -0.516976 O 1.463202 -0.004924 0.421071 N 2.762540 0.049245 -0.059968 O 2.951935 -0.354374 -1.170264 O 3.530770 0.499859 0.727431 H -2.754048 2.483654 0.732345 H -3.128331 1.124785 -0.450648 H -0.649426 1.334340 1.434541 C -0.913825 -1.347596 1.410364 H 0.763921 -1.557317 -0.768258 H 0.500409 0.085683 -1.416420 H -1.883603 -1.248403 1.890513 H -0.134161 -1.065117 2.115371 H -0.767347 -2.386699 1.118621 O -1.719640 -0.924956 -0.863146 O -2.898222 -1.247732 -0.430945 Rotational constants (GHz): 1.7225700 0.5551500 0.5019400 Vibrational harmonic frequencies (cm-1): 42.7373 54.9291 85.9225 112.0658 132.5406 154.0068 204.0549 217.5221 258.7982 291.9485 306.2231 346.6355 376.7877 448.0271 561.8218 622.7446 664.0136 745.6349 777.9660 819.2647 882.1202 931.9952 945.0652 953.7388 978.5258 995.6517 1040.1487 1102.8983 1115.1881 1165.9161 1178.0832 1184.8570 1220.4210 1271.9562 1295.8964 1302.9892 1322.6245 1373.0030 1408.8894 1432.7881 1451.6392 1492.7026 1497.7049 1519.2131 1548.3337 1770.5978 3082.4932 3098.4906 3141.8167 3154.2823 3160.1176 3163.7113 3175.3480 3240.2026 Zero-point correction (Hartree): 0.147678 isoprene1NO3-34epoxy-2-OO.mhctpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12988642 Electronic state : 2-A Cartesian coordinates (Angs): O 1.410380 -1.776531 -0.903851 C 2.570787 -1.660330 -0.090882 C 1.270134 -1.153975 0.352552 C 0.904416 0.312836 0.341453 C -0.428710 0.520316 -0.374691 O -1.386523 -0.190562 0.418418 N -2.679882 -0.137625 -0.077680 O -2.855288 0.487700 -1.082347 O -3.458646 -0.739661 0.589641 H 2.933155 -2.592857 0.322823 H 3.316564 -0.968496 -0.457152 H 0.709814 -1.725876 1.085032 C 0.938001 0.899496 1.737267 H -0.681461 1.577214 -0.416886 H -0.382758 0.099715 -1.377863 H 1.921376 0.745416 2.179589 H 0.189269 0.411412 2.358186 H 0.726019 1.965563 1.697320 O 1.904816 0.968429 -0.492807 O 1.697689 2.243278 -0.609238 Rotational constants (GHz): 1.4529500 0.5996200 0.5180400 Vibrational harmonic frequencies (cm-1): 39.2293 53.3462 84.5616 109.8433 127.8466 163.5686 196.3378 205.0913 243.0891 287.1071 312.2919 342.6631 372.9173 491.0593 547.9763 601.3028 644.7693 742.5069 787.8710 819.5106 875.6684 937.8820 949.6134 963.3160 979.7898 995.8397 1042.6833 1102.4667 1115.7207 1171.9846 1179.5947 1183.3335 1218.3583 1258.5969 1292.5114 1315.5179 1316.7853 1368.2079 1406.4105 1428.3814 1459.9789 1495.0211 1500.6134 1521.8126 1545.2886 1769.6429 3079.4534 3104.5913 3144.6691 3157.1297 3160.8893 3169.4779 3171.4274 3242.9348 Zero-point correction (Hartree): 0.147622 isoprene1NO3-34epoxy-2-OO.mhcttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12483988 Electronic state : 2-A Cartesian coordinates (Angs): O 1.024282 1.920931 -0.128843 C 2.374814 1.574345 -0.396417 C 1.259636 0.752241 -0.868620 C 0.885829 -0.582787 -0.254309 C -0.602808 -0.864845 -0.373454 O -1.305102 0.256722 0.164334 N -2.681495 0.127269 0.103424 O -3.117681 -0.872521 -0.397782 O -3.261173 1.053701 0.567382 H 2.882127 2.217741 -1.104727 H 2.946706 1.256197 0.465063 H 0.986956 0.812396 -1.920198 C 1.660341 -1.709579 -0.913972 H -0.868369 -1.000767 -1.421426 H -0.858612 -1.766301 0.182002 H 2.726396 -1.557092 -0.776461 H 1.439927 -1.725111 -1.980492 H 1.380413 -2.669447 -0.481654 O 1.124879 -0.560350 1.183565 O 2.368300 -0.732826 1.505663 Rotational constants (GHz): 1.6063000 0.5969800 0.5281300 Vibrational harmonic frequencies (cm-1): 44.5809 52.6303 66.9475 102.7344 136.5213 156.9368 195.1791 228.3001 239.4964 275.9270 315.6746 346.2604 383.4527 454.3755 543.9848 629.7034 659.7321 742.3343 769.7623 820.4897 856.3229 945.2424 951.8642 960.6980 983.7422 1002.4072 1034.9211 1105.9723 1111.3261 1170.7830 1172.9839 1182.9677 1223.8978 1256.3408 1291.4858 1307.4879 1331.9188 1373.8312 1409.8205 1437.1681 1454.3312 1487.6729 1503.5282 1506.8347 1546.6243 1766.1471 3080.0356 3091.2779 3124.5109 3139.6127 3145.4152 3154.3403 3182.0694 3236.0511 Zero-point correction (Hartree): 0.147385 isoprene1NO3-34epoxy-2-OO.mhcttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12634101 Electronic state : 2-A Cartesian coordinates (Angs): O 1.181347 1.967279 0.238613 C 2.534153 1.606886 0.006623 C 1.428005 0.935258 -0.679113 C 0.994116 -0.470528 -0.325671 C -0.486131 -0.703965 -0.567255 O -1.200208 0.317153 0.131892 N -2.574032 0.222934 -0.002583 O -2.999185 -0.658434 -0.697279 O -3.163298 1.056982 0.603646 H 3.120469 2.339456 -0.533572 H 3.020669 1.109938 0.836319 H 1.230488 1.186220 -1.718392 C 1.804097 -1.485829 -1.114446 H -0.696210 -0.642450 -1.634903 H -0.773349 -1.685585 -0.195991 H 2.858162 -1.381829 -0.863466 H 1.680096 -1.313816 -2.182870 H 1.479545 -2.496354 -0.875893 O 1.283296 -0.628464 1.094722 O 0.954662 -1.800397 1.536659 Rotational constants (GHz): 1.4235500 0.6460300 0.5506300 Vibrational harmonic frequencies (cm-1): 41.9801 51.7957 76.2974 114.5637 130.6110 162.6132 196.3005 213.9738 235.7478 281.5207 308.3692 344.1156 399.0251 470.8770 568.8320 590.5548 645.0353 737.4069 795.6574 821.5697 859.1425 947.5610 954.5125 962.8771 981.6456 1000.7169 1035.4793 1103.7141 1110.7809 1165.5923 1175.9129 1183.4651 1217.2521 1255.8757 1300.8009 1309.8104 1333.2421 1370.2170 1408.6584 1430.4495 1460.0940 1491.2036 1500.7988 1509.7739 1547.3458 1766.3500 3078.0678 3096.2929 3132.9813 3139.2105 3153.7523 3158.2562 3166.6819 3232.9650 Zero-point correction (Hartree): 0.147462 isoprene1NO3-34epoxy-2-OO.mhmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12410496 Electronic state : 2-A Cartesian coordinates (Angs): O -0.747326 -1.925282 0.023931 C -2.119196 -1.664446 0.280911 C -1.353761 -0.875244 -0.685603 C -0.868294 0.535339 -0.418006 C 0.457522 0.803785 -1.122948 O 1.407844 -0.238995 -0.931628 N 2.310557 -0.060970 0.123095 O 2.341836 1.006544 0.658229 O 2.963950 -1.030571 0.322403 H -2.805285 -2.415812 -0.090211 H -2.334469 -1.253359 1.258205 H -1.509355 -1.069120 -1.744666 C -1.894877 1.559918 -0.861567 H 0.288106 0.814741 -2.198673 H 0.868473 1.760649 -0.810108 H -2.825997 1.415388 -0.322126 H -2.083584 1.445265 -1.928388 H -1.530251 2.569452 -0.674600 O -0.559110 0.683780 0.997938 O -1.603431 0.879958 1.740649 Rotational constants (GHz): 1.4304800 0.7385800 0.6556000 Vibrational harmonic frequencies (cm-1): 5.1769 54.6369 72.9047 100.3654 124.9113 190.1872 200.8476 220.1825 241.9501 309.1052 334.3189 356.1127 430.7756 457.5805 540.1796 620.5790 680.6362 687.0486 742.7202 811.6213 852.6802 906.9590 929.8034 949.1599 981.8271 1002.7087 1033.0329 1102.2403 1112.0392 1164.0331 1172.3714 1181.1360 1229.1639 1257.2225 1292.7543 1308.9753 1347.1982 1377.0445 1409.2912 1427.9269 1451.8307 1475.1063 1490.9186 1504.8182 1545.6433 1783.5046 3078.6277 3106.0436 3125.1198 3139.1458 3149.5947 3165.5408 3180.7297 3234.8738 Zero-point correction (Hartree): 0.147286 isoprene1NO3-34epoxy-2-OO.mhmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12755632 Electronic state : 2-A Cartesian coordinates (Angs): O -2.503414 -1.346995 -0.336428 C -3.221639 -0.371125 0.406324 C -2.200644 0.011261 -0.570967 C -0.811228 0.476804 -0.196022 C 0.182593 -0.377367 -0.981468 O 1.491634 0.185476 -1.001251 N 2.419003 -0.380189 -0.119344 O 3.406643 0.272769 -0.031047 O 2.142351 -1.419576 0.396711 H -4.264087 -0.267387 0.133030 H -2.987823 -0.336715 1.461074 H -2.526797 0.386689 -1.536975 C -0.650741 1.964505 -0.436559 H 0.198579 -1.392879 -0.596585 H -0.124851 -0.395850 -2.026852 H -1.425439 2.511219 0.099229 H -0.737526 2.177325 -1.501608 H 0.327530 2.291886 -0.095862 O -0.674979 0.202684 1.228561 O 0.489933 0.538463 1.689969 Rotational constants (GHz): 1.9195200 0.6007600 0.5865500 Vibrational harmonic frequencies (cm-1): 37.9254 60.8658 73.9110 80.4925 138.6735 174.3960 212.6845 234.8214 272.3560 288.7968 340.6515 369.7239 427.5849 475.3634 518.5194 597.1171 667.6094 684.6389 784.9911 810.7123 852.9466 911.3363 934.8461 951.6053 965.6191 997.1200 1039.4210 1090.4273 1114.7444 1178.5880 1182.7235 1184.1217 1236.7582 1253.6449 1292.3668 1308.2615 1340.3734 1378.2729 1408.1014 1432.4469 1456.2649 1477.3888 1493.0894 1502.3854 1544.0722 1783.9758 3077.8669 3104.2595 3139.3374 3147.2179 3151.7692 3179.0776 3179.8878 3246.4282 Zero-point correction (Hartree): 0.147599 isoprene1NO3-34epoxy-2-OO.mhpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12676065 Electronic state : 2-A Cartesian coordinates (Angs): O -1.907218 1.338749 -0.876091 C -2.576640 1.332641 0.378167 C -1.145665 1.044872 0.269760 C -0.570517 -0.356471 0.369979 C 0.366323 -0.667034 -0.815214 O 1.731327 -0.873791 -0.431895 N 2.447618 0.277493 -0.170131 O 1.864488 1.324073 -0.254003 O 3.581087 0.070246 0.120008 H -2.887958 2.306767 0.733673 H -3.276117 0.519203 0.517707 H -0.434138 1.813345 0.551987 C 0.059167 -0.571361 1.732418 H 0.095785 -1.626360 -1.245134 H 0.303831 0.096959 -1.584847 H -0.709628 -0.462396 2.495767 H 0.832233 0.172089 1.918019 H 0.496243 -1.564487 1.804122 O -1.677503 -1.309466 0.342266 O -2.135881 -1.536493 -0.851664 Rotational constants (GHz): 1.7335300 0.6416600 0.5708400 Vibrational harmonic frequencies (cm-1): 25.4237 53.6497 76.1079 116.4573 144.4864 194.9058 228.4511 257.5174 279.9403 303.2031 342.6595 349.3017 396.1673 499.2875 539.4165 605.7543 682.2949 717.2109 750.6042 822.4130 858.1031 914.4290 934.1052 946.5073 980.5962 1001.0305 1034.4574 1086.0534 1118.8979 1142.5778 1176.5839 1183.8128 1232.5597 1252.6939 1288.2017 1316.1828 1342.3262 1377.6801 1410.7683 1431.9637 1445.8568 1484.1306 1494.1301 1502.0112 1545.3580 1762.9416 3082.6974 3132.6153 3142.6822 3158.0219 3165.3414 3170.6019 3190.3505 3238.5280 Zero-point correction (Hartree): 0.147922 isoprene1NO3-34epoxy-2-OO.mhpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12722452 Electronic state : 2-A Cartesian coordinates (Angs): O -1.638141 1.767620 -0.605818 C -2.567518 1.316079 0.371151 C -1.150874 0.957801 0.444237 C -0.583887 -0.384922 0.033217 C 0.455177 -0.200981 -1.093099 O 1.770492 -0.650467 -0.756929 N 2.491871 0.222959 0.037055 O 1.946132 1.234557 0.384344 O 3.588149 -0.163012 0.282337 H -2.939557 2.085911 1.035845 H -3.291280 0.595093 0.018184 H -0.521684 1.478113 1.158897 C -0.076001 -1.163258 1.229562 H 0.189483 -0.850376 -1.924098 H 0.487917 0.828687 -1.436595 H -0.896855 -1.324554 1.923374 H 0.702056 -0.599293 1.740498 H 0.327224 -2.124530 0.918363 O -1.621973 -1.172107 -0.650706 O -2.539881 -1.616350 0.146239 Rotational constants (GHz): 1.7469400 0.6372200 0.5456400 Vibrational harmonic frequencies (cm-1): 23.5923 70.0215 82.4020 119.0428 152.8632 198.9145 233.9852 264.1021 267.0643 310.1162 354.3624 365.4663 409.6211 449.5729 548.1194 647.2388 672.2722 718.7025 751.4042 822.6969 847.7505 907.0934 931.5342 938.4380 983.3536 1007.5893 1032.5427 1088.9629 1118.0354 1135.6178 1177.7783 1185.3744 1232.0079 1258.5392 1291.4675 1318.0526 1344.9571 1378.3578 1407.0115 1433.5488 1450.5073 1487.4689 1494.2990 1507.3192 1546.2108 1764.9311 3089.1714 3120.9698 3143.6220 3161.4759 3168.3385 3176.0460 3179.9642 3242.0992 Zero-point correction (Hartree): 0.148108 isoprene1NO3-34epoxy-2-OO.mhpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12874192 Electronic state : 2-A Cartesian coordinates (Angs): O 2.578805 -0.408308 -1.161413 C 3.183542 -0.523907 0.118763 C 1.804360 -0.952302 -0.117466 C 0.596158 -0.158583 0.341672 C -0.317561 0.046612 -0.855524 O -1.530595 0.715662 -0.498660 N -2.609143 -0.103652 -0.195317 O -2.473661 -1.288456 -0.321183 O -3.564864 0.508246 0.156277 H 3.958274 -1.276500 0.191867 H 3.367925 0.415066 0.623610 H 1.601041 -2.015852 -0.211804 C -0.055348 -0.833166 1.532277 H 0.163456 0.712977 -1.565261 H -0.533161 -0.907194 -1.328548 H 0.667300 -0.910134 2.343423 H -0.398804 -1.829115 1.261698 H -0.904006 -0.248673 1.883724 O 1.025216 1.135006 0.870041 O 1.349482 2.001985 -0.038790 Rotational constants (GHz): 1.9832400 0.5757700 0.5350600 Vibrational harmonic frequencies (cm-1): 36.9799 48.9808 68.3861 109.2504 117.3807 188.4369 231.6476 262.3957 292.4234 295.5725 343.2410 363.1707 450.9387 466.8114 546.7213 602.8057 682.8667 691.1170 777.1880 815.9424 864.7166 906.4152 927.7272 942.4994 962.1306 987.0600 1033.8195 1084.5479 1114.1772 1170.8147 1178.9260 1182.8836 1225.6845 1259.2622 1302.4675 1309.1106 1349.2707 1375.8823 1413.6677 1431.2671 1446.8412 1477.7463 1491.5516 1513.8612 1544.4825 1765.7165 3079.7942 3135.1820 3137.5690 3144.0839 3154.5368 3169.7546 3192.7351 3239.5051 Zero-point correction (Hartree): 0.147871 isoprene1NO3-34epoxy-2-OO.mhpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12797378 Electronic state : 2-A Cartesian coordinates (Angs): O 1.864206 -1.591758 -0.833274 C 2.650711 -1.395123 0.335459 C 1.216824 -1.096615 0.318305 C 0.652787 0.302176 0.212820 C -0.339869 0.403995 -0.963868 O -1.680066 0.719984 -0.573882 N -2.402252 -0.340470 -0.062081 O -3.517945 -0.053147 0.227805 O -1.840225 -1.397568 0.038106 H 2.982664 -2.305648 0.818235 H 3.368618 -0.589750 0.272268 H 0.533504 -1.794057 0.789820 C 0.094798 0.772904 1.541946 H -0.074800 1.260446 -1.576471 H -0.328901 -0.501522 -1.564157 H 0.891764 0.757644 2.284000 H -0.699832 0.109259 1.878464 H -0.296082 1.783102 1.451871 O 1.802536 1.152566 -0.118262 O 1.469909 2.387397 -0.313922 Rotational constants (GHz): 1.5062500 0.6921800 0.5568100 Vibrational harmonic frequencies (cm-1): 29.2549 66.5291 83.4619 117.7841 147.6420 185.6250 225.1602 259.7222 272.1588 295.8095 345.8757 377.6675 407.7731 495.7536 548.6372 593.8140 677.1367 708.7674 758.1264 822.6584 847.1700 924.5343 934.6948 950.4317 984.4802 996.3470 1034.4659 1090.1268 1120.1260 1144.1382 1180.2782 1187.7405 1221.1126 1257.9071 1298.2500 1316.2703 1354.5223 1380.6226 1405.2953 1431.0391 1460.5097 1478.4981 1494.6164 1504.4586 1545.6352 1762.3055 3083.3330 3127.4794 3146.0531 3157.9810 3173.1679 3177.3291 3187.1100 3245.8280 Zero-point correction (Hartree): 0.148134 isoprene1NO3-34epoxy-2-OO.mhpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12584624 Electronic state : 2-A Cartesian coordinates (Angs): O 2.604403 -0.067793 -1.162910 C 3.200687 0.010840 0.125056 C 2.001410 -0.791620 -0.114994 C 0.600690 -0.382318 0.307020 C -0.287551 -0.366008 -0.939024 O -1.624161 -0.824435 -0.711226 N -2.492788 0.115220 -0.171006 O -2.063389 1.212313 0.031822 O -3.582106 -0.322547 0.022463 H 4.154257 -0.493610 0.217286 H 3.109788 0.971617 0.613353 H 2.111221 -1.870562 -0.195633 C 0.099411 -1.305258 1.399836 H -0.277347 0.620162 -1.394603 H 0.086691 -1.094603 -1.654871 H 0.823369 -1.337262 2.212509 H -0.042551 -2.309994 1.006113 H -0.851151 -0.950605 1.792828 O 0.649333 0.929496 0.945022 O 0.846840 1.906029 0.116416 Rotational constants (GHz): 2.0355900 0.6070600 0.5662000 Vibrational harmonic frequencies (cm-1): 10.2319 49.5036 70.6561 101.6491 155.5119 179.1447 240.4693 245.5921 291.5565 306.3876 335.4657 362.1204 403.3864 471.4364 542.0675 606.3686 677.0924 711.6746 765.9036 819.8519 852.9597 916.5248 924.0366 940.1246 973.6357 992.9182 1034.6088 1083.2108 1115.2744 1159.8578 1179.8318 1184.2908 1227.8712 1254.9997 1299.4995 1314.0826 1343.7453 1380.9108 1413.0221 1430.4310 1447.1029 1473.2784 1487.6118 1505.1585 1545.8615 1770.8199 3079.8608 3121.5096 3129.1844 3146.0668 3159.3699 3163.9213 3181.9173 3243.2474 Zero-point correction (Hartree): 0.147677 isoprene1NO3-34epoxy-2-OO.mhpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12862063 Electronic state : 2-A Cartesian coordinates (Angs): O -2.356810 -1.446357 -0.200765 C -3.272810 -0.366497 -0.086309 C -2.012373 -0.229363 -0.816963 C -0.817025 0.518829 -0.257976 C 0.413021 -0.345573 -0.455078 O 1.527086 0.416482 0.020655 N 2.739171 -0.244671 -0.069354 O 3.649726 0.388829 0.358726 O 2.733311 -1.338031 -0.558845 H -4.191631 -0.484719 -0.646393 H -3.357624 0.056494 0.905929 H -2.037359 -0.245330 -1.903620 C -0.712104 1.893527 -0.889886 H 0.321138 -1.272949 0.102385 H 0.535239 -0.561834 -1.516486 H -1.630897 2.449770 -0.710536 H -0.565086 1.797244 -1.964899 H 0.125768 2.441397 -0.466900 O -1.034455 0.785392 1.159005 O -0.764609 -0.217930 1.936631 Rotational constants (GHz): 1.8866900 0.5374400 0.5227900 Vibrational harmonic frequencies (cm-1): 46.1282 47.9036 57.6993 102.6243 125.8963 158.7002 208.7346 218.4606 263.8024 274.0181 324.0053 344.9895 390.2074 474.8450 558.4075 606.5024 645.7515 736.3185 814.2441 821.8614 866.7470 931.8276 946.2367 953.9348 968.4266 987.9451 1034.0286 1095.0877 1117.8352 1174.0814 1178.1981 1180.6763 1227.4656 1257.5928 1291.9321 1306.9940 1328.3185 1374.7865 1412.7216 1436.2818 1446.7750 1490.8504 1499.3206 1509.0483 1543.9418 1767.0279 3079.7064 3100.3830 3135.1215 3144.1229 3153.9990 3174.0974 3178.8448 3239.8928 Zero-point correction (Hartree): 0.147524 isoprene1NO3-34epoxy-2-OO.mhpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12916963 Electronic state : 2-A Cartesian coordinates (Angs): O 2.114092 -1.528870 -0.732171 C 2.832044 -1.205370 0.451683 C 1.377378 -1.058042 0.373133 C 0.687548 0.276300 0.204823 C -0.332408 0.193327 -0.933519 O -1.342060 -0.770359 -0.620494 N -2.512351 -0.268372 -0.054353 O -3.271964 -1.129615 0.252258 O -2.624337 0.917379 0.052950 H 3.241273 -2.054858 0.983580 H 3.461100 -0.328930 0.377923 H 0.750649 -1.803064 0.853264 C 0.113422 0.761513 1.520159 H -0.770215 1.165551 -1.133834 H 0.153531 -0.198546 -1.825037 H 0.908280 0.824733 2.262491 H -0.636543 0.058502 1.882183 H -0.348932 1.736913 1.395321 O 1.716825 1.201342 -0.252850 O 1.252369 2.394116 -0.463831 Rotational constants (GHz): 1.5389600 0.6530800 0.5365000 Vibrational harmonic frequencies (cm-1): 40.9856 62.8557 71.7820 98.5278 122.0348 190.8086 200.7154 240.9224 248.0752 302.1787 334.0919 363.5058 422.9199 493.6736 544.6767 599.5737 680.4364 687.5416 749.5490 814.8392 866.9805 913.2183 935.9505 958.7649 975.5283 989.3321 1039.1269 1091.0218 1112.0377 1163.3703 1180.4053 1181.4898 1230.3586 1266.6844 1290.9898 1314.8570 1336.9094 1371.8530 1405.9560 1422.8092 1458.9865 1488.4917 1494.8934 1501.4237 1544.6551 1771.8178 3076.4553 3120.1229 3144.4204 3145.9412 3156.5108 3177.3716 3194.2928 3242.5379 Zero-point correction (Hartree): 0.147706 isoprene1NO3-34epoxy-2-OO.mhptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12686347 Electronic state : 2-A Cartesian coordinates (Angs): O 2.329442 -1.553933 -0.425187 C 3.309078 -0.594082 -0.050476 C 2.004515 -0.654021 0.611013 C 0.877602 0.317800 0.337926 C -0.357531 -0.500823 -0.024703 O -1.521582 0.289209 0.239448 N -2.709882 -0.369097 -0.012900 O -2.641738 -1.493150 -0.423995 O -3.669857 0.292552 0.222281 H 4.169100 -1.000452 0.466567 H 3.500081 0.175045 -0.785298 H 1.945696 -1.102298 1.598978 C 0.678432 1.259775 1.510399 H -0.320821 -0.790721 -1.072454 H -0.390288 -1.399757 0.590639 H 1.628267 1.724657 1.770092 H 0.302323 0.709827 2.372393 H -0.044358 2.027410 1.246983 O 1.306966 1.101196 -0.814857 O 0.335094 1.772637 -1.348008 Rotational constants (GHz): 1.7476000 0.5553000 0.5009700 Vibrational harmonic frequencies (cm-1): 41.1719 54.3446 60.7824 75.7825 133.4275 164.1548 210.9724 223.9780 254.4833 291.6450 314.4289 326.4844 392.2246 496.7433 525.7058 600.4361 652.2227 736.5181 818.5326 821.4034 857.9376 934.3547 956.8454 961.4734 972.4584 1000.8926 1037.8515 1095.0782 1118.5384 1168.4221 1180.1993 1183.7678 1244.2163 1254.8114 1287.7089 1303.5491 1326.5259 1376.0177 1408.9188 1440.5215 1455.8335 1492.8029 1494.6931 1505.6011 1543.9842 1762.9023 3077.9735 3097.3140 3140.7883 3148.3075 3153.6269 3160.8884 3175.7537 3247.1899 Zero-point correction (Hartree): 0.147541 isoprene1NO3-34epoxy-2-OO.mhpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12954604 Electronic state : 2-A Cartesian coordinates (Angs): O 2.097065 -1.740105 -0.347643 C 3.128883 -0.782037 -0.151610 C 1.886893 -0.733374 0.619055 C 0.765248 0.248611 0.347968 C -0.508580 -0.554645 0.151433 O -1.583262 0.387368 0.077343 N -2.825298 -0.191786 -0.117507 O -3.704669 0.604295 -0.195213 O -2.870070 -1.387538 -0.177706 H 4.020492 -1.164265 0.329291 H 3.278401 -0.092751 -0.971060 H 1.905533 -1.082564 1.648072 C 0.674042 1.285549 1.450267 H -0.446756 -1.134032 -0.767560 H -0.660494 -1.227837 0.994709 H 1.646363 1.739729 1.620473 H 0.339931 0.802074 2.367861 H -0.041591 2.058558 1.182357 O 0.967878 0.885007 -0.950198 O 1.850095 1.833345 -0.917116 Rotational constants (GHz): 1.7821900 0.5431200 0.4774100 Vibrational harmonic frequencies (cm-1): 50.3822 56.5596 64.2552 107.7213 142.9012 163.4184 214.6012 225.9714 255.3013 280.1481 315.7475 348.8117 392.6459 444.5658 553.5875 637.9943 660.3619 745.5912 785.2427 820.1229 873.3866 930.4898 945.6959 953.1478 973.5185 992.6235 1035.2852 1093.8211 1118.1047 1169.2941 1177.1590 1183.5283 1229.9186 1270.5137 1284.7392 1299.6511 1332.6764 1375.2818 1411.8302 1437.8472 1449.4070 1490.5544 1498.1276 1509.8525 1546.9395 1766.8285 3084.4369 3097.6690 3138.3394 3146.2197 3159.8565 3161.8228 3181.1863 3243.7467 Zero-point correction (Hartree): 0.147692 isoprene1NO3-34epoxy-2-OO.mhpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12851642 Electronic state : 2-A Cartesian coordinates (Angs): O -1.726918 1.134471 -1.309574 C -2.721867 1.340326 -0.315681 C -1.321798 1.103189 0.036982 C -0.829144 -0.228888 0.565280 C 0.469106 -0.632825 -0.130207 O 1.440546 0.296522 0.368778 N 2.704280 0.137631 -0.178385 O 2.856685 -0.760046 -0.954057 O 3.486792 0.940031 0.220007 H -3.113626 2.348020 -0.261927 H -3.436933 0.534328 -0.214217 H -0.707602 1.941733 0.351841 C -0.719605 -0.200945 2.076847 H 0.747510 -1.651779 0.135975 H 0.381332 -0.542271 -1.208511 H -1.707313 -0.044137 2.507749 H -0.063121 0.606675 2.391916 H -0.319069 -1.144509 2.444098 O -1.824161 -1.251122 0.287730 O -1.729355 -1.771933 -0.900079 Rotational constants (GHz): 1.6126100 0.5625200 0.5380600 Vibrational harmonic frequencies (cm-1): 40.5547 54.9770 78.4199 105.6525 121.1978 160.8178 204.5037 221.7121 254.0764 271.7921 311.0226 333.8889 383.3931 497.0997 546.1617 602.7908 646.7629 745.7131 783.9362 820.1801 883.3737 935.2053 950.1702 957.8761 980.9820 993.2764 1040.2246 1095.7807 1114.7306 1166.8862 1176.5965 1181.6941 1223.1950 1266.5410 1281.8116 1306.9804 1314.9160 1370.9602 1412.5449 1431.1774 1447.1086 1493.1585 1497.6451 1518.6130 1544.9673 1768.9710 3078.3705 3104.1488 3141.6386 3149.6568 3154.9996 3169.1642 3181.4758 3237.8472 Zero-point correction (Hartree): 0.147528 isoprene1NO3-34epoxy-2-OO.mlcmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12842829 Electronic state : 2-A Cartesian coordinates (Angs): O 2.809234 -0.727528 -0.801196 C 2.405567 -1.626901 0.216535 C 1.435447 -0.784819 -0.484082 C 0.820379 0.433293 0.166665 C -0.295093 0.043417 1.124608 O -1.133163 -0.966108 0.556034 N -2.346017 -0.528053 0.010038 O -2.669310 0.604959 0.195286 O -2.912906 -1.396412 -0.569654 H 2.467066 -2.676868 -0.039122 H 2.727590 -1.363037 1.217260 H 0.811813 -1.243230 -1.243221 C 1.822649 1.340633 0.847277 H 0.132951 -0.416209 2.013918 H -0.879445 0.916708 1.402081 H 2.557736 1.680696 0.122738 H 2.341552 0.804839 1.640333 H 1.310266 2.197947 1.277348 O 0.216109 1.141919 -0.969597 O -0.332602 2.263393 -0.621825 Rotational constants (GHz): 1.5173800 0.6920100 0.5629000 Vibrational harmonic frequencies (cm-1): 32.2995 50.7007 57.4405 89.8920 132.2333 184.3992 195.6529 233.9027 256.7961 300.6118 346.5577 380.2753 412.9765 458.2976 546.5556 608.8986 665.4426 693.3610 766.9707 811.0709 844.2018 907.6936 938.2871 942.3907 972.4030 1002.9791 1027.9380 1087.8749 1111.4426 1152.8603 1173.8638 1179.5796 1219.1600 1268.3439 1298.6557 1320.8452 1333.1550 1376.9176 1409.6930 1424.1473 1455.0947 1479.5836 1495.1436 1497.9297 1550.6509 1781.0204 3088.3756 3112.1076 3133.5457 3163.2517 3171.2543 3177.0411 3179.4186 3225.0449 Zero-point correction (Hartree): 0.147457 isoprene1NO3-34epoxy-2-OO.mlcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12639826 Electronic state : 2-A Cartesian coordinates (Angs): O -1.308813 1.993083 -0.175181 C 0.087042 1.995008 0.059153 C -0.581475 0.864037 -0.595866 C -0.863361 -0.441421 0.116110 C 0.250839 -1.476130 -0.133149 O 1.398573 -0.944912 -0.802282 N 2.256107 -0.217618 0.006664 O 2.026456 -0.197278 1.183988 O 3.137622 0.301550 -0.596892 H 0.661578 2.681002 -0.550861 H 0.379671 1.917896 1.098806 H -0.483382 0.764685 -1.672089 C -1.215404 -0.289927 1.579865 H 0.553433 -1.960945 0.790571 H -0.107816 -2.223441 -0.837715 H -1.996243 0.454873 1.701266 H -0.330610 0.004099 2.139994 H -1.566286 -1.246594 1.965697 O -2.004099 -1.060151 -0.587508 O -3.120857 -0.439499 -0.376999 Rotational constants (GHz): 1.6395100 0.7111000 0.6144300 Vibrational harmonic frequencies (cm-1): 38.4989 49.4665 70.2608 107.5115 126.0826 195.1339 229.3256 243.0515 277.8311 302.3458 339.4938 381.6085 420.3685 451.3786 510.3831 644.8708 670.4427 702.3782 743.1913 820.0697 858.4565 921.6091 931.5106 954.0833 971.2499 988.3644 1045.9538 1097.2742 1112.5627 1145.5630 1177.9701 1182.9699 1244.7932 1249.7512 1285.3319 1315.6054 1343.4504 1381.6295 1406.2612 1427.1568 1449.1360 1486.8781 1493.2915 1504.6601 1546.5337 1765.7397 3084.0948 3115.9586 3137.6086 3157.7818 3158.7995 3173.9382 3187.8230 3231.3065 Zero-point correction (Hartree): 0.147759 isoprene1NO3-34epoxy-2-OO.mlcptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12892735 Electronic state : 2-A Cartesian coordinates (Angs): O -1.294961 2.064660 -0.482283 C 0.115330 2.044588 -0.347700 C -0.642404 0.827441 -0.654874 C -0.934283 -0.231944 0.385053 C 0.072642 -1.395843 0.310303 O 1.185203 -1.139503 -0.553696 N 2.154722 -0.307583 -0.022221 O 3.009759 -0.030759 -0.799082 O 2.033570 0.028615 1.123788 H 0.665066 2.528063 -1.145554 H 0.484569 2.209650 0.656676 H -0.637220 0.453060 -1.672251 C -1.122000 0.302380 1.787793 H 0.431053 -1.667441 1.299289 H -0.396479 -2.250540 -0.168485 H -1.831219 1.126446 1.782505 H -0.169365 0.637784 2.189679 H -1.503712 -0.493915 2.425728 O -2.265322 -0.780491 0.054868 O -2.300930 -1.351243 -1.105531 Rotational constants (GHz): 1.4012100 0.7697500 0.6613300 Vibrational harmonic frequencies (cm-1): 39.0797 60.7191 98.5416 125.4682 156.5672 184.0594 238.7703 243.0205 273.5172 309.4368 329.1230 394.6996 416.0602 455.6579 576.4421 597.8932 680.1226 702.7643 732.0088 820.5652 860.2250 918.1211 933.0457 948.4234 970.5249 990.2969 1037.7190 1095.0965 1118.9748 1147.4407 1183.6763 1186.4947 1220.2470 1265.1326 1293.1720 1316.6607 1356.7272 1383.6269 1411.2859 1429.1417 1449.5825 1478.8210 1494.7462 1507.0935 1545.5348 1763.3623 3084.6005 3123.8788 3139.9834 3159.8660 3176.1159 3182.2964 3184.2059 3233.6308 Zero-point correction (Hartree): 0.148136 isoprene1NO3-34epoxy-2-OO.mlcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12850260 Electronic state : 2-A Cartesian coordinates (Angs): O -0.954466 2.323367 -0.330346 C 0.404907 2.104222 -0.000417 C -0.400755 1.068622 -0.655320 C -0.952976 -0.123947 0.091249 C -0.063753 -1.373494 -0.089132 O 1.178525 -1.098076 -0.747480 N 2.141534 -0.505670 0.050899 O 3.122275 -0.202967 -0.547467 O 1.891227 -0.370021 1.216568 H 1.122312 2.655691 -0.595036 H 0.616213 2.028353 1.058581 H -0.259484 0.900930 -1.717712 C -1.295591 0.146313 1.541363 H 0.124060 -1.865608 0.860442 H -0.544116 -2.072594 -0.767456 H -1.893977 1.050800 1.621269 H -0.383982 0.251799 2.124889 H -1.860641 -0.698920 1.930389 O -2.216139 -0.377649 -0.623021 O -2.779185 -1.479787 -0.243020 Rotational constants (GHz): 1.4135600 0.7688100 0.6152800 Vibrational harmonic frequencies (cm-1): 39.3020 61.1187 101.1313 124.8477 138.1167 192.3866 213.6411 255.5635 292.3939 307.0729 349.5628 379.2003 414.1001 452.1728 550.7457 600.7686 670.8086 701.9396 753.8540 820.5412 875.6060 924.0838 937.9075 950.6799 972.4124 989.4969 1037.5668 1093.7843 1111.3273 1146.8948 1179.4824 1181.8445 1211.8964 1266.3228 1296.5557 1315.1502 1341.9058 1378.9615 1404.2464 1426.4065 1453.6534 1486.0170 1498.7477 1507.9426 1546.2488 1764.7121 3086.1930 3129.6143 3141.0327 3162.4036 3164.4261 3177.4752 3186.6971 3235.6222 Zero-point correction (Hartree): 0.148087 isoprene1NO3-34epoxy-2-OO.mlppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12375932 Electronic state : 2-A Cartesian coordinates (Angs): O 2.988216 -0.416881 0.470998 C 2.524511 -1.618980 -0.117228 C 1.989195 -0.313124 -0.511049 C 0.601222 0.132810 -0.088075 C -0.436065 -0.530580 -1.009267 O -1.568593 -1.077699 -0.332704 N -2.550872 -0.155650 0.015775 O -2.376558 0.982401 -0.307243 O -3.455381 -0.649534 0.607735 H 3.229718 -2.119838 -0.768606 H 1.945830 -2.259623 0.538461 H 2.320330 0.120415 -1.450775 C 0.340681 -0.057185 1.390939 H -0.756175 0.169642 -1.778231 H -0.005596 -1.412723 -1.477413 H 1.138871 0.422404 1.950022 H 0.308441 -1.114989 1.644131 H -0.610863 0.394347 1.664024 O 0.495049 1.562897 -0.401914 O 1.438302 2.250350 0.160133 Rotational constants (GHz): 1.7707400 0.6178900 0.5271200 Vibrational harmonic frequencies (cm-1): 27.2526 52.4605 67.5125 91.6836 103.4392 187.1783 230.3881 238.2121 267.2074 320.3402 364.8176 372.8820 401.5522 444.2036 523.4259 639.1805 659.6018 703.0697 752.7229 819.4127 862.4934 908.1098 921.8953 945.8724 974.8228 996.2616 1041.4130 1094.0648 1113.2471 1159.6164 1170.7361 1178.6873 1229.4889 1254.0958 1288.3623 1319.7097 1342.5699 1383.0577 1405.1360 1430.5456 1449.3432 1478.6993 1490.3000 1501.6933 1547.6300 1773.5274 3091.4481 3109.8557 3129.1255 3142.2475 3164.8707 3166.1059 3185.5942 3220.5003 Zero-point correction (Hartree): 0.147483 isoprene1NO3-34epoxy-2-OO.mmcmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.16480766 E(CCSD/Aug-CC-pVTZ) (Hartree): -700.04406769 T1 diagnostic: 0.023843 E(MP2/Aug-CC-pVTZ) (Hartree): -700.01489417 E(MP3/Aug-CC-pVTZ) (Hartree): -700.01781161 E(PMP2/Aug-CC-pVTZ) (Hartree): -700.02261962 E(PMP3/Aug-CC-pVTZ) (Hartree): -700.02335781 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.54824052 E(UHF/Aug-CC-pVTZ) (Hartree): -697.53916788 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13121601 Electronic state : 2-A Cartesian coordinates (Angs): O -1.212166 2.148706 -0.406213 C 0.190757 2.005340 -0.272423 C -0.665473 0.867466 -0.623448 C -1.008323 -0.207166 0.380940 C 0.035957 -1.327225 0.370460 O 1.288764 -0.833842 0.849371 N 2.161804 -0.356355 -0.126483 O 1.905044 -0.581089 -1.272004 O 3.088414 0.224822 0.339979 H 0.783437 2.466887 -1.052408 H 0.570605 2.105672 0.737510 H -0.678871 0.529371 -1.653501 C -1.280436 0.309784 1.775643 H -0.244603 -2.097963 1.086048 H 0.142427 -1.762059 -0.618121 H -1.982616 1.138468 1.739915 H -0.354423 0.643244 2.239337 H -1.697270 -0.493705 2.380899 O -2.270125 -0.837504 -0.023028 O -2.213208 -1.361669 -1.208271 Rotational constants (GHz): 1.3804600 0.7600700 0.6585400 Vibrational harmonic frequencies (cm-1): 44.1085 60.4325 78.7392 102.5999 134.9312 168.4108 220.0972 251.9762 266.6464 294.4102 313.2489 390.4666 422.5776 458.7223 557.1166 602.6575 686.0791 697.9393 732.3148 814.3319 885.6330 911.6828 927.3108 940.7948 976.0593 990.8088 1045.6493 1091.7880 1115.9150 1140.3241 1175.9006 1183.1669 1231.0866 1259.2917 1283.0664 1307.2921 1361.0792 1370.8957 1411.3390 1419.9095 1449.7643 1488.9385 1498.2398 1508.3670 1545.3504 1770.2971 3085.4785 3117.0948 3134.3877 3160.0381 3176.3696 3178.8755 3188.9687 3226.8289 Zero-point correction (Hartree): 0.147752 isoprene1NO3-34epoxy-2-OO.mmcmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12489525 Electronic state : 2-A Cartesian coordinates (Angs): O -1.819276 1.622565 -0.801404 C -0.676360 2.182794 -0.181616 C -0.709589 0.780361 -0.595528 C -0.847778 -0.327436 0.426902 C 0.387923 -0.468916 1.328676 O 1.518921 0.326817 0.960369 N 2.235189 -0.130596 -0.136833 O 1.859999 -1.142767 -0.653479 O 3.149272 0.574705 -0.419833 H -0.120793 2.896552 -0.776188 H -0.792637 2.429949 0.868225 H -0.186737 0.485661 -1.499728 C -2.106548 -0.201519 1.263757 H 0.163506 -0.080860 2.319177 H 0.669559 -1.518221 1.404159 H -2.976456 -0.277109 0.617460 H -2.129531 0.763905 1.767154 H -2.132380 -0.993409 2.012213 O -0.926447 -1.609436 -0.282967 O -1.835811 -1.594885 -1.203659 Rotational constants (GHz): 1.3862500 0.7652300 0.6515300 Vibrational harmonic frequencies (cm-1): 22.4271 60.3428 83.3080 98.3715 130.7404 189.9982 222.1447 268.2737 278.6121 301.2417 325.9487 379.0697 426.4260 435.2710 520.7535 633.6658 669.1201 723.8564 730.6757 820.4011 875.0914 914.6587 928.5188 953.8571 967.7841 990.6841 1046.6154 1097.0823 1107.7861 1156.6038 1172.1660 1178.4555 1213.4285 1275.5751 1294.3827 1313.6342 1336.1823 1382.3277 1406.2787 1424.4962 1449.9961 1480.2205 1486.4733 1496.2189 1548.1067 1769.7358 3075.8003 3107.2199 3127.2786 3150.6493 3160.8325 3165.7269 3180.0237 3221.1745 Zero-point correction (Hartree): 0.147570 isoprene1NO3-34epoxy-2-OO.mmcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12904636 Electronic state : 2-A Cartesian coordinates (Angs): O -1.445312 1.936029 -0.550329 C -0.114340 2.064990 -0.087049 C -0.629266 0.788798 -0.588874 C -0.957794 -0.343600 0.361055 C 0.292131 -0.962469 0.965466 O 1.308525 -1.164562 -0.022549 N 2.313271 -0.202075 -0.074930 O 2.358901 0.620312 0.795111 O 3.029788 -0.345521 -1.010622 H 0.548461 2.648860 -0.713309 H -0.004502 2.212023 0.981485 H -0.344796 0.463018 -1.583780 C -1.945806 0.042478 1.441715 H 0.670913 -0.346909 1.775526 H 0.065522 -1.961049 1.335886 H -2.892430 0.306554 0.977988 H -1.583275 0.904345 1.999359 H -2.092873 -0.790209 2.128868 O -1.536143 -1.443843 -0.416581 O -2.519445 -1.047827 -1.161454 Rotational constants (GHz): 1.4612200 0.7166800 0.6166000 Vibrational harmonic frequencies (cm-1): 43.9583 57.6742 90.2620 112.7293 118.2140 183.5717 216.0860 234.1218 254.0891 288.9596 344.9507 381.0964 437.4945 454.9588 524.5167 641.5100 669.2141 694.5943 733.0159 812.7995 856.6601 919.5209 930.5475 951.6393 973.3291 1001.8026 1038.4801 1085.6851 1107.7668 1160.9103 1172.8656 1178.3848 1220.8841 1281.0164 1287.6930 1314.5314 1334.5449 1374.1788 1408.8248 1425.8919 1448.3892 1478.5612 1488.1926 1495.3994 1547.7849 1768.9130 3079.2050 3114.0097 3130.3930 3154.0362 3164.8434 3178.0503 3182.7758 3222.4496 Zero-point correction (Hartree): 0.147561 isoprene1NO3-34epoxy-2-OO.mmcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13018951 Electronic state : 2-A Cartesian coordinates (Angs): O -1.186744 2.228522 -0.675812 C 0.061762 2.224913 -0.007220 C -0.458596 1.019702 -0.651836 C -1.030994 -0.125136 0.151503 C 0.056508 -0.953991 0.819345 O 1.147616 -1.215057 -0.070632 N 2.243474 -0.365450 0.039060 O 2.269477 0.413950 0.949031 O 3.047447 -0.547534 -0.815906 H 0.856436 2.776744 -0.492922 H 0.013297 2.315987 1.071493 H -0.043876 0.719980 -1.609233 C -2.077995 0.292882 1.162021 H 0.413516 -0.458773 1.717252 H -0.340306 -1.936058 1.067534 H -2.916225 0.756600 0.648963 H -1.659297 1.013731 1.862070 H -2.425385 -0.578133 1.713994 O -1.673867 -0.955765 -0.879913 O -2.217253 -2.024385 -0.393698 Rotational constants (GHz): 1.3033800 0.7829400 0.5945100 Vibrational harmonic frequencies (cm-1): 38.5100 62.8130 76.1760 104.8542 130.7169 175.5524 217.6335 235.3369 259.8624 293.9818 336.0429 392.7441 424.2812 453.6399 545.0576 611.0945 678.8654 686.4035 757.7763 813.7607 845.1439 918.5559 936.5939 948.2071 970.9408 1001.2856 1029.2603 1084.1968 1110.6098 1155.3814 1174.1300 1182.8729 1212.6396 1273.4201 1302.9731 1316.9479 1334.2974 1372.9005 1410.1849 1421.7509 1454.4352 1478.4939 1493.1013 1496.0808 1550.4004 1767.2514 3087.0915 3122.5203 3135.3464 3156.1522 3162.8250 3178.0387 3184.0917 3227.4742 Zero-point correction (Hartree): 0.147604 isoprene1NO3-34epoxy-2-OO.mmcttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12913534 Electronic state : 2-A Cartesian coordinates (Angs): O -2.511855 1.395344 -0.320499 C -1.366728 2.139167 0.055038 C -1.252253 0.802677 -0.532091 C -0.888524 -0.394357 0.322640 C 0.557083 -0.352588 0.778843 O 1.343245 -0.003246 -0.365922 N 2.701633 0.080185 -0.110506 O 3.341238 0.368731 -1.069123 O 3.061587 -0.137985 1.011657 H -1.149244 3.003908 -0.558672 H -1.234351 2.272058 1.123508 H -0.952910 0.715089 -1.569972 C -1.814208 -0.587736 1.506816 H 0.682012 0.397707 1.558032 H 0.864330 -1.326691 1.157007 H -2.817251 -0.785801 1.138835 H -1.845236 0.310744 2.120615 H -1.473044 -1.424216 2.115239 O -0.952009 -1.598665 -0.508394 O -2.081949 -1.695063 -1.135033 Rotational constants (GHz): 1.5290500 0.5763700 0.5226600 Vibrational harmonic frequencies (cm-1): 46.4231 55.8028 91.4119 102.8681 131.6828 162.7208 221.7652 234.0007 256.8403 283.6501 302.1160 340.2066 430.1047 434.8562 530.0730 630.5494 654.6572 737.6141 776.8344 820.0761 867.4625 937.2026 946.7596 960.5510 975.7047 1004.3740 1039.4890 1104.0193 1109.6023 1157.3051 1173.5606 1177.5195 1224.0766 1274.3292 1285.1420 1313.6452 1318.9823 1373.6584 1411.2093 1433.2283 1449.8480 1487.0362 1496.2683 1504.9658 1548.7548 1768.7545 3081.4309 3096.7386 3125.0664 3152.6766 3158.8606 3176.4138 3178.8124 3218.7134 Zero-point correction (Hartree): 0.147572 isoprene1NO3-34epoxy-2-OO.mmcttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12753862 Electronic state : 2-A Cartesian coordinates (Angs): O -2.672893 1.229783 -0.438578 C -1.586699 2.043451 -0.027533 C -1.370800 0.703653 -0.571677 C -1.012815 -0.467809 0.316601 C 0.445673 -0.434730 0.755113 O 1.228647 0.149202 -0.292093 N 2.568549 0.278800 0.022027 O 2.923188 -0.120095 1.096096 O 3.205751 0.785225 -0.844155 H -1.383414 2.900956 -0.655820 H -1.516873 2.212240 1.041029 H -1.008053 0.607494 -1.588385 C -1.914140 -0.613866 1.525647 H 0.537945 0.177809 1.651214 H 0.797642 -1.442881 0.969589 H -2.929130 -0.820439 1.197984 H -1.920017 0.302158 2.111997 H -1.562937 -1.431995 2.153345 O -1.262036 -1.697061 -0.441443 O -0.467948 -1.827197 -1.457832 Rotational constants (GHz): 1.4464600 0.6142000 0.5537700 Vibrational harmonic frequencies (cm-1): 41.5426 44.9723 80.1562 94.8365 125.9293 157.6883 218.0456 232.2911 244.5643 284.9893 327.8530 348.7050 361.0357 456.2768 566.2616 624.7842 634.5427 734.0344 779.2581 819.4402 868.7444 936.4731 947.6511 961.5292 972.8768 1001.1412 1039.0662 1105.2629 1116.1157 1153.9971 1172.4501 1185.0468 1237.0061 1269.3687 1282.8249 1309.5605 1316.7644 1374.2532 1416.6479 1436.8738 1450.4635 1489.6853 1496.0986 1502.4357 1549.4291 1764.1390 3084.6822 3093.3642 3132.4648 3149.9146 3161.4104 3181.3113 3181.5560 3224.2102 Zero-point correction (Hartree): 0.147493 isoprene1NO3-34epoxy-2-OO.mmcttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13024318 Electronic state : 2-A Cartesian coordinates (Angs): O 2.713009 -1.308842 -0.438911 C 1.744423 -2.092801 0.234988 C 1.363410 -0.909588 -0.537395 C 0.972240 0.385212 0.138510 C -0.440351 0.328448 0.690262 O -1.267584 -0.207030 -0.349587 N -2.603794 -0.317021 -0.004215 O -2.912762 0.021043 1.103026 O -3.279150 -0.750236 -0.880773 H 1.563691 -3.073103 -0.186801 H 1.783683 -2.042003 1.317028 H 0.914317 -1.051895 -1.513578 C 1.940298 0.836689 1.212709 H -0.470818 -0.324279 1.561615 H -0.778175 1.326025 0.962353 H 2.929170 0.961778 0.780232 H 2.001174 0.095840 2.007893 H 1.603023 1.781218 1.633728 O 1.003795 1.358258 -0.963010 O 0.642739 2.544033 -0.591672 Rotational constants (GHz): 1.3814600 0.6253100 0.5182900 Vibrational harmonic frequencies (cm-1): 39.2133 51.2815 72.1216 110.5143 129.7084 169.1830 198.0704 217.8212 257.9419 294.4353 323.9125 353.1738 389.0301 443.1532 547.4347 620.6152 636.7804 744.0555 796.8028 820.8260 851.9261 938.6982 949.2225 960.3892 974.0968 1001.9493 1027.8352 1102.8630 1113.4055 1150.5779 1174.7125 1181.5250 1217.4999 1268.0192 1293.2950 1316.1743 1326.1169 1371.5014 1409.8664 1429.7164 1454.7144 1491.3058 1497.1862 1507.8394 1549.6288 1768.4645 3089.1143 3102.7765 3132.5113 3161.5715 3166.8131 3176.1304 3181.1482 3224.1268 Zero-point correction (Hartree): 0.147577 isoprene1NO3-34epoxy-2-OO.mmmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12735729 Electronic state : 2-A Cartesian coordinates (Angs): O 2.763629 -0.674931 -0.664684 C 2.166066 -1.771385 0.002993 C 1.361127 -0.672628 -0.534707 C 0.739837 0.361946 0.381474 C -0.420060 -0.220310 1.171793 O -1.301178 -0.952125 0.317103 N -2.471455 -0.288490 -0.073895 O -2.743638 0.738791 0.468274 O -3.063375 -0.886060 -0.912063 H 2.192747 -2.713750 -0.528952 H 2.363406 -1.824351 1.068320 H 0.815159 -0.835291 -1.456920 C 1.741405 1.033113 1.297514 H -0.045090 -0.949995 1.887040 H -0.964453 0.560976 1.695403 H 2.478477 1.555566 0.693678 H 2.259801 0.294392 1.906885 H 1.233050 1.740206 1.951436 O 0.105649 1.388390 -0.446347 O 0.918518 1.861842 -1.339036 Rotational constants (GHz): 1.5611700 0.6448000 0.5781800 Vibrational harmonic frequencies (cm-1): 41.2224 50.6544 65.6928 93.4044 112.4003 182.9796 205.8084 231.0558 257.8906 290.5111 328.6345 394.5563 435.2926 445.7583 526.6287 631.1224 668.3995 693.2532 734.4199 810.7837 862.7855 908.5502 931.5328 943.1483 975.2561 1006.0537 1037.3526 1089.3597 1108.2091 1157.1018 1172.0625 1176.7438 1226.3785 1280.9881 1285.2742 1316.4128 1331.3169 1375.9001 1409.3615 1427.0957 1448.6586 1476.5183 1490.2255 1497.3004 1548.9076 1782.8917 3080.8251 3112.8994 3127.1234 3154.7402 3173.0618 3173.6028 3177.7362 3219.7889 Zero-point correction (Hartree): 0.147365 isoprene1NO3-34epoxy-2-OO.mmmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12683590 Electronic state : 2-A Cartesian coordinates (Angs): O 3.155822 0.062944 -0.102486 C 2.833416 -1.285604 -0.381982 C 1.890890 -0.196044 -0.659832 C 0.668777 0.027982 0.203905 C -0.347231 -1.068395 -0.095920 O -1.572549 -0.836957 0.596514 N -2.590046 -0.223453 -0.147240 O -2.439788 -0.120239 -1.326539 O -3.508659 0.095456 0.533180 H 3.377151 -1.734905 -1.203319 H 2.687550 -1.913679 0.489959 H 1.768447 0.133815 -1.686929 C 0.981311 0.169876 1.677282 H -0.530245 -1.159412 -1.163660 H 0.020886 -2.015816 0.292900 H 1.616940 1.038408 1.826010 H 1.511397 -0.711010 2.037097 H 0.057300 0.281846 2.240424 O 0.002090 1.246513 -0.253117 O 0.795324 2.272036 -0.230368 Rotational constants (GHz): 1.8838500 0.5743700 0.5336300 Vibrational harmonic frequencies (cm-1): 48.9270 60.5314 80.1212 87.2790 109.1913 175.7070 215.3599 229.9577 270.4799 277.0334 342.2346 401.8627 410.8231 443.3090 544.6970 625.5729 661.5213 683.9028 750.2016 811.1749 888.3748 912.7780 931.2988 945.1391 963.0789 986.1060 1051.8888 1093.4763 1111.2371 1155.9842 1177.3005 1177.8817 1243.9069 1261.6702 1286.4687 1308.2683 1349.4655 1379.4799 1403.5518 1434.6622 1446.1358 1482.4260 1491.3417 1495.8816 1546.4947 1783.8171 3085.5515 3113.8658 3127.5364 3154.1952 3160.0592 3171.7113 3181.9225 3219.2191 Zero-point correction (Hartree): 0.147516 isoprene1NO3-34epoxy-2-OO.mmmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12854102 Electronic state : 2-A Cartesian coordinates (Angs): O -1.391327 1.950447 -0.828744 C -0.049833 2.079211 -0.391881 C -0.629087 0.770609 -0.702337 C -1.052611 -0.204987 0.373113 C 0.114501 -1.065335 0.868112 O 1.192174 -1.161703 -0.067303 N 2.178804 -0.192683 0.060216 O 2.127813 0.549564 1.001257 O 2.980565 -0.237662 -0.815099 H 0.632619 2.527928 -1.103246 H 0.076106 2.380746 0.640063 H -0.366576 0.289962 -1.638837 C -1.791780 0.428491 1.531027 H 0.488406 -0.683227 1.812749 H -0.217316 -2.093474 0.992095 H -2.687600 0.927299 1.171413 H -1.155640 1.157713 2.028736 H -2.070444 -0.338669 2.252890 O -2.056419 -1.086930 -0.239401 O -1.540096 -1.872145 -1.131407 Rotational constants (GHz): 1.3197200 0.7952800 0.6569700 Vibrational harmonic frequencies (cm-1): 23.6769 54.5487 78.2979 120.3096 127.8776 177.4278 225.5988 240.0594 273.1183 310.6023 332.0209 376.4336 424.4120 465.4886 564.3351 615.6994 670.5220 688.5600 733.4903 815.5753 859.3085 919.2385 927.7342 948.6150 970.0024 997.5534 1038.3508 1090.6476 1114.9555 1155.5864 1174.2689 1189.6241 1231.2785 1264.0756 1288.1237 1316.5801 1335.4098 1379.8498 1412.0429 1434.1129 1448.4221 1478.2371 1491.5112 1498.6939 1547.9031 1764.0809 3081.2482 3125.9765 3137.7767 3155.0845 3167.6326 3178.5877 3185.0894 3230.3752 Zero-point correction (Hartree): 0.147753 isoprene1NO3-34epoxy-2-OO.mmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12775827 Electronic state : 2-A Cartesian coordinates (Angs): O 3.105891 -0.680743 0.205501 C 2.338509 -1.858602 0.046050 C 1.912920 -0.579778 -0.531498 C 0.770452 0.219372 0.065694 C -0.530258 -0.474574 -0.301528 O -1.594187 0.312790 0.240269 N -2.855271 -0.196543 -0.019525 O -2.916471 -1.217455 -0.645180 O -3.729940 0.469023 0.431143 H 2.769301 -2.612369 -0.600755 H 1.863199 -2.223820 0.949627 H 2.048467 -0.419927 -1.596749 C 0.932183 0.491249 1.545626 H -0.637872 -0.544638 -1.383680 H -0.551380 -1.473920 0.129924 H 1.858830 1.034908 1.705841 H 0.980800 -0.446698 2.097496 H 0.089270 1.072391 1.910611 O 0.697312 1.494434 -0.649488 O 1.815327 2.147435 -0.584958 Rotational constants (GHz): 1.7548600 0.5306400 0.4621000 Vibrational harmonic frequencies (cm-1): 50.8197 56.1432 74.5774 95.5023 116.0543 158.9748 207.1267 224.8267 261.6446 275.6734 294.6544 358.2519 405.2575 429.1217 541.0126 618.2651 663.3676 732.4775 783.2343 819.8702 894.4099 921.2038 947.9613 952.6775 978.1854 986.7243 1054.4370 1101.5963 1114.0510 1158.2810 1177.3828 1179.2439 1238.6402 1261.6476 1285.7528 1297.5845 1337.8396 1374.8314 1405.4844 1437.8788 1447.6151 1492.2246 1493.9751 1506.2480 1546.5382 1768.0058 3088.4711 3093.6988 3128.7465 3150.2203 3153.6604 3163.6279 3187.3518 3220.8945 Zero-point correction (Hartree): 0.147429 isoprene1NO3-34epoxy-2-OO.mmpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12775260 Electronic state : 2-A Cartesian coordinates (Angs): O 2.783399 -0.910035 0.493083 C 2.093789 -1.875766 -0.277696 C 1.921043 -0.438762 -0.512978 C 0.654596 0.278388 -0.088621 C -0.452663 -0.085062 -1.069994 O -1.701795 0.522989 -0.736399 N -2.554660 -0.250404 0.045433 O -2.219710 -1.370928 0.307177 O -3.543865 0.329940 0.351621 H 2.706907 -2.453064 -0.958154 H 1.324072 -2.425656 0.252919 H 2.420835 0.013703 -1.364080 C 0.307769 0.073338 1.369537 H -0.220101 0.320062 -2.053895 H -0.563584 -1.162752 -1.134119 H 1.131249 0.437059 1.977592 H 0.148125 -0.981280 1.583111 H -0.595856 0.626941 1.619835 O 0.850142 1.712365 -0.324277 O 1.879801 2.173793 0.313454 Rotational constants (GHz): 1.6285000 0.6244600 0.5236000 Vibrational harmonic frequencies (cm-1): 38.2829 63.5811 79.0183 95.6620 115.0331 190.3460 208.4013 269.9913 274.4997 312.3522 324.6898 392.0105 423.5994 444.2378 538.2178 633.6436 668.2874 685.8773 751.6713 815.3795 884.3639 905.7124 922.8309 946.0358 967.9217 985.6615 1052.9156 1087.8449 1114.6531 1161.0633 1177.3963 1179.9518 1232.0378 1264.0069 1287.7558 1310.5436 1350.6509 1374.7270 1406.0919 1434.0034 1447.4386 1475.3304 1488.4951 1503.1221 1548.1071 1771.0342 3087.9175 3112.2311 3125.7714 3151.5537 3165.0714 3181.6343 3181.8830 3219.1305 Zero-point correction (Hartree): 0.147693 isoprene1NO3-34epoxy-2-OO.mmpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12995933 Electronic state : 2-A Cartesian coordinates (Angs): O 2.910872 -0.862339 0.439375 C 2.320100 -1.646153 -0.581859 C 1.997623 -0.225755 -0.424897 C 0.681794 0.231238 0.166864 C -0.360860 0.241058 -0.943163 O -1.642028 0.669350 -0.476867 N -2.510816 -0.342155 -0.083095 O -2.162429 -1.478609 -0.238060 O -3.527559 0.077501 0.363916 H 2.987397 -1.947607 -1.379276 H 1.618857 -2.397439 -0.238237 H 2.440446 0.488915 -1.110603 C 0.272735 -0.520164 1.413326 H -0.089717 0.982273 -1.691779 H -0.432526 -0.740927 -1.401016 H 1.066369 -0.450162 2.152321 H 0.083862 -1.567074 1.189359 H -0.634888 -0.082576 1.826173 O 0.862099 1.613384 0.643684 O 1.192491 2.434255 -0.300409 Rotational constants (GHz): 1.5781800 0.6382200 0.5270600 Vibrational harmonic frequencies (cm-1): 37.2888 44.7224 67.5454 108.3440 139.7629 185.3632 246.5378 252.8823 267.2049 305.8488 329.7020 364.6237 438.7397 447.1338 570.5580 609.3530 668.6894 693.4973 766.6856 814.7537 866.5111 902.6625 922.4191 942.3276 963.2788 986.2659 1047.2442 1087.2341 1117.8626 1154.0443 1174.0821 1187.2404 1210.1455 1273.7043 1299.3938 1312.6507 1356.7575 1374.7173 1409.1675 1429.8397 1450.5771 1479.1466 1495.5544 1503.1000 1547.1019 1768.6816 3090.2469 3123.1844 3133.0159 3164.1162 3166.0032 3181.8655 3182.6893 3224.9631 Zero-point correction (Hartree): 0.147824 isoprene1NO3-34epoxy-2-OO.mmpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.16446245 E(CCSD/Aug-CC-pVTZ) (Hartree): -700.04376035 T1 diagnostic: 0.023842 E(MP2/Aug-CC-pVTZ) (Hartree): -700.01459238 E(MP3/Aug-CC-pVTZ) (Hartree): -700.01750623 E(PMP2/Aug-CC-pVTZ) (Hartree): -700.02232449 E(PMP3/Aug-CC-pVTZ) (Hartree): -700.02305763 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.54798255 E(UHF/Aug-CC-pVTZ) (Hartree): -697.53890083 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13111877 Electronic state : 2-A Cartesian coordinates (Angs): O -0.856380 2.379102 -0.212018 C 0.486035 2.038027 0.084200 C -0.408113 1.102785 -0.605952 C -1.007396 -0.091269 0.096304 C -0.098435 -1.318122 -0.038296 O 1.126846 -1.103325 0.665488 N 2.161088 -0.542304 -0.079030 O 3.069236 -0.186101 0.600577 O 2.039135 -0.494181 -1.267961 H 1.238463 2.558059 -0.495474 H 0.705082 1.896949 1.135970 H -0.287653 0.972628 -1.676873 C -1.416954 0.167220 1.529031 H -0.554560 -2.169011 0.460604 H 0.091619 -1.561004 -1.080341 H -1.980525 1.094192 1.598854 H -0.532691 0.234343 2.160451 H -2.027055 -0.662894 1.878091 O -2.195704 -0.390561 -0.710898 O -2.822021 -1.449807 -0.302662 Rotational constants (GHz): 1.4103300 0.7551100 0.6076800 Vibrational harmonic frequencies (cm-1): 44.6407 63.1664 86.2001 114.9646 128.5745 179.8201 211.0262 228.9017 271.5914 294.4485 362.2549 380.7999 424.8248 433.1084 559.8059 590.0417 682.4772 687.2406 753.0533 815.4391 875.4946 917.9507 943.4836 945.1630 973.5392 986.5977 1046.4400 1094.7383 1113.2022 1137.6267 1176.6671 1179.3057 1229.0429 1254.9275 1282.7873 1313.7223 1361.3014 1368.1871 1406.3023 1418.5030 1454.0909 1489.1302 1501.2389 1507.7382 1546.2821 1769.0042 3086.9803 3125.0695 3134.0337 3158.0741 3163.3438 3177.1254 3184.0584 3227.4905 Zero-point correction (Hartree): 0.147764 isoprene1NO3-34epoxy-2-OO.mmpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12793539 Electronic state : 2-A Cartesian coordinates (Angs): O -2.063738 1.645592 0.540040 C -0.942191 2.186075 -0.135713 C -1.480528 0.865579 -0.474229 C -0.762970 -0.405489 -0.081007 C 0.408751 -0.668803 -1.028836 O 1.441394 0.298258 -0.836599 N 2.465474 -0.065867 0.037963 O 3.204262 0.836561 0.265966 O 2.495366 -1.192999 0.434293 H -1.153324 3.020847 -0.792046 H -0.035470 2.261794 0.451601 H -2.080219 0.765078 -1.374693 C -0.399348 -0.466768 1.386197 H 0.792616 -1.676512 -0.897032 H 0.098301 -0.531566 -2.063663 H -1.306703 -0.366350 1.976052 H 0.269490 0.351490 1.652702 H 0.092148 -1.411082 1.609819 O -1.630170 -1.542647 -0.394453 O -2.806796 -1.421791 0.137384 Rotational constants (GHz): 1.5580100 0.6706800 0.5490100 Vibrational harmonic frequencies (cm-1): 42.1068 53.1547 87.1734 93.4992 110.8866 191.5408 203.7371 249.9845 267.1864 298.2700 332.9063 400.8845 414.0081 442.7022 511.1889 648.9360 673.9758 684.6434 739.2082 813.5199 884.4976 909.1158 918.1813 946.7476 978.5079 1002.0318 1050.4788 1098.0632 1110.4299 1131.2070 1172.3183 1177.8275 1245.4996 1262.5832 1286.4050 1314.2970 1350.8522 1373.9270 1407.4646 1424.2678 1452.1157 1482.8700 1492.0760 1502.4570 1551.0464 1774.0391 3082.7457 3109.5984 3136.5136 3145.4936 3156.5269 3176.3346 3179.8519 3228.8613 Zero-point correction (Hartree): 0.147568 isoprene1NO3-34epoxy-2-OO.mmpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12819575 Electronic state : 2-A Cartesian coordinates (Angs): O 3.193752 0.255183 0.277359 C 3.079926 -0.622036 -0.827743 C 2.007717 0.315807 -0.482433 C 0.733165 -0.140414 0.190491 C -0.293486 -0.466351 -0.886093 O -1.477066 -1.020764 -0.311961 N -2.567148 -0.152006 -0.176962 O -3.457083 -0.646727 0.434745 O -2.494268 0.925523 -0.683405 H 3.723404 -0.394706 -1.668212 H 2.982472 -1.670206 -0.571761 H 1.896041 1.218519 -1.072711 C 0.920789 -1.257787 1.193050 H -0.531675 0.415647 -1.474837 H 0.099503 -1.248658 -1.533796 H 1.749609 -1.025037 1.856892 H 1.121001 -2.197347 0.680784 H 0.009969 -1.378920 1.774119 O 0.216876 0.975466 0.996366 O 0.046672 2.057497 0.302473 Rotational constants (GHz): 2.0407000 0.5762200 0.5290300 Vibrational harmonic frequencies (cm-1): 18.1260 43.0238 58.4743 85.3380 147.8369 166.0920 205.9588 256.0129 279.9477 293.3017 322.2617 363.9049 426.3446 448.8832 583.7715 603.5507 658.7977 690.3595 768.8613 809.9616 867.2233 913.2744 922.7018 941.3197 960.2843 988.7482 1047.3666 1090.2834 1118.3041 1152.2646 1176.9607 1187.0415 1211.4286 1269.8728 1295.5200 1312.9897 1352.4673 1376.7779 1407.4846 1429.5834 1450.7637 1483.7136 1496.9180 1503.3146 1545.4638 1780.9464 3088.1287 3109.4292 3134.3365 3163.8889 3170.7966 3175.5183 3178.7394 3225.8683 Zero-point correction (Hartree): 0.147535 isoprene1NO3-34epoxy-2-OO.mmpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12920458 Electronic state : 2-A Cartesian coordinates (Angs): O -2.278262 1.676472 0.483631 C -1.119919 2.264657 -0.083374 C -1.573336 0.931938 -0.483057 C -0.866509 -0.323542 -0.033540 C 0.301368 -0.630027 -0.974458 O 1.312070 0.373141 -0.857074 N 2.365558 0.081672 0.009881 O 2.422765 -1.014978 0.480554 O 3.095262 1.008453 0.158183 H -1.302151 3.098913 -0.748582 H -0.274319 2.365100 0.585183 H -2.086598 0.823712 -1.434645 C -0.493955 -0.335898 1.431847 H 0.705134 -1.616994 -0.772212 H -0.023571 -0.569632 -2.012454 H -1.377987 -0.137662 2.032638 H 0.242970 0.437834 1.644623 H -0.069807 -1.301318 1.694006 O -1.858517 -1.373801 -0.295169 O -1.425626 -2.558592 0.004596 Rotational constants (GHz): 1.2885300 0.7569700 0.5582900 Vibrational harmonic frequencies (cm-1): 42.1973 47.1567 74.7967 96.8155 126.7866 182.8921 223.2516 268.9372 275.4854 311.0742 338.4237 365.4812 424.4041 442.6251 563.9204 586.4160 684.5908 685.6104 754.7497 813.9787 865.4684 912.0193 938.9699 943.4221 977.5089 993.3937 1046.8278 1094.5877 1110.0780 1131.3191 1173.1375 1178.4305 1231.9264 1260.2256 1281.2572 1314.0132 1362.5507 1370.4672 1407.4440 1419.6987 1458.0967 1488.0699 1498.0827 1509.3317 1551.0152 1772.8569 3088.4662 3108.7467 3139.0896 3145.3268 3161.0643 3185.4083 3186.4313 3232.3851 Zero-point correction (Hartree): 0.147732 isoprene1NO3-34epoxy-2-OO.mmptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13038484 Electronic state : 2-A Cartesian coordinates (Angs): O -2.445071 1.572192 -0.276570 C -1.164344 2.074552 -0.618946 C -1.465558 0.643832 -0.684943 C -0.955958 -0.327572 0.353003 C 0.447992 -0.815327 -0.000631 O 1.305631 0.310802 0.212880 N 2.639780 0.065242 -0.074106 O 2.927208 -1.035791 -0.444094 O 3.333551 1.016090 0.095037 H -1.120544 2.640588 -1.540690 H -0.580983 2.461826 0.206544 H -1.638953 0.189851 -1.655199 C -1.075382 0.161673 1.778241 H 0.735330 -1.638021 0.653353 H 0.501913 -1.137939 -1.038079 H -2.108840 0.423015 1.989860 H -0.448946 1.036143 1.935042 H -0.751011 -0.622929 2.460108 O -1.805114 -1.524483 0.317086 O -1.789571 -2.117831 -0.835907 Rotational constants (GHz): 1.4161500 0.6266300 0.5121100 Vibrational harmonic frequencies (cm-1): 36.4209 54.6378 61.5562 106.7396 138.7740 149.3434 204.6891 229.6148 246.3460 276.2738 305.5482 348.7915 372.8107 450.4131 565.8954 604.4277 666.9135 734.0280 774.7603 819.2236 883.8754 928.5616 940.8510 951.0059 981.0301 1001.4976 1051.0354 1103.4653 1116.4370 1145.2329 1175.4033 1185.5916 1224.1059 1247.8747 1283.2895 1303.2967 1354.2953 1368.2544 1415.4589 1425.8570 1452.4513 1489.6375 1500.0201 1522.1085 1550.5904 1769.1532 3088.1692 3095.7139 3140.3456 3160.7308 3163.1326 3165.3099 3181.4057 3233.3367 Zero-point correction (Hartree): 0.147502 isoprene1NO3-34epoxy-2-OO.mmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12860370 Electronic state : 2-A Cartesian coordinates (Angs): O -2.240491 1.688527 -0.081164 C -0.933889 2.132024 -0.401162 C -1.372595 0.763241 -0.687685 C -0.893528 -0.409866 0.136340 C 0.515994 -0.827268 -0.273954 O 1.388285 0.178642 0.246309 N 2.729401 -0.041553 -0.030622 O 3.006416 -1.027440 -0.649984 O 3.437976 0.809530 0.401409 H -0.871691 2.841882 -1.216332 H -0.284939 2.319545 0.445012 H -1.626119 0.501277 -1.711045 C -1.060805 -0.218701 1.627194 H 0.759793 -1.797188 0.157262 H 0.609891 -0.880806 -1.358346 H -2.117170 -0.092642 1.849361 H -0.523972 0.665805 1.962308 H -0.671207 -1.087211 2.156437 O -1.650506 -1.597648 -0.269656 O -2.930613 -1.403657 -0.206253 Rotational constants (GHz): 1.6362400 0.5807500 0.4874900 Vibrational harmonic frequencies (cm-1): 51.9047 54.4257 81.6738 94.7313 129.3203 152.2516 219.8132 234.1748 248.8629 278.5675 290.5915 356.3748 414.2149 420.3234 518.5090 630.3727 668.8747 734.1301 782.0996 819.4859 887.2938 925.4975 945.3137 953.0567 980.0422 1007.5286 1053.0956 1103.6447 1110.1636 1146.0293 1171.3224 1177.3998 1226.8763 1260.4056 1285.6866 1310.8931 1337.0568 1373.0255 1409.8731 1430.3468 1453.0840 1488.8253 1495.9423 1520.0065 1550.5335 1770.3101 3085.2556 3090.1438 3137.2743 3145.2052 3149.2617 3163.7476 3180.9924 3230.3018 Zero-point correction (Hartree): 0.147480 isoprene1NO3-34epoxy-2-OO.mmpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12998901 Electronic state : 2-A Cartesian coordinates (Angs): O 3.266301 -0.270089 0.023239 C 2.717887 -1.516555 -0.365356 C 2.000558 -0.259910 -0.594919 C 0.822607 0.158205 0.258211 C -0.444628 -0.334757 -0.417552 O -1.535353 0.061852 0.418543 N -2.777914 -0.304552 -0.070423 O -2.803378 -0.917493 -1.099967 O -3.675318 0.046458 0.624732 H 3.209326 -1.999267 -1.200425 H 2.423275 -2.161831 0.453482 H 1.988550 0.161591 -1.594487 C 0.931258 -0.240664 1.713976 H -0.551660 0.109456 -1.404877 H -0.415515 -1.420544 -0.503276 H 1.923024 -0.001258 2.089579 H 0.749871 -1.308153 1.827571 H 0.182446 0.294370 2.292335 O 0.801616 1.628449 0.289895 O 0.667380 2.153272 -0.885579 Rotational constants (GHz): 1.7958800 0.5243600 0.4890000 Vibrational harmonic frequencies (cm-1): 38.8183 46.8526 59.8822 113.6702 132.0184 159.7316 205.0104 229.1429 263.6131 279.9622 334.9290 341.4151 369.7860 446.4011 582.1201 617.0310 644.1815 729.2454 803.2927 820.3793 869.0788 924.0681 943.9181 952.7384 973.0987 988.4019 1048.4045 1102.4379 1119.2592 1153.6159 1177.1077 1187.5935 1214.9455 1268.7669 1295.6621 1300.2048 1351.0887 1371.3808 1410.0869 1432.6828 1451.0614 1496.0412 1501.4712 1511.2931 1544.5609 1767.6165 3088.2744 3098.3526 3135.9177 3158.4190 3164.8505 3165.6840 3179.0528 3227.8358 Zero-point correction (Hartree): 0.147608 isoprene1NO3-34epoxy-2-OO.mmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12998241 Electronic state : 2-A Cartesian coordinates (Angs): O 2.463183 -1.666942 -0.215337 C 1.176758 -2.261316 -0.191169 C 1.382673 -0.908686 -0.708815 C 0.978601 0.317990 0.071671 C -0.443827 0.737233 -0.293863 O -1.289435 -0.304419 0.204963 N -2.641255 -0.086019 -0.013603 O -2.948122 0.916857 -0.589820 O -3.327567 -0.957404 0.414754 H 1.027292 -3.071280 -0.893428 H 0.746203 -2.395495 0.792834 H 1.389682 -0.758280 -1.784731 C 1.210141 0.223141 1.562577 H -0.689338 1.685638 0.178647 H -0.557057 0.826022 -1.374360 H 2.222947 -0.120492 1.758332 H 0.501740 -0.472054 2.007859 H 1.061009 1.203450 2.009320 O 1.842383 1.363049 -0.494943 O 1.629587 2.530665 0.025177 Rotational constants (GHz): 1.3472300 0.6444800 0.4941200 Vibrational harmonic frequencies (cm-1): 36.1500 54.4659 57.3655 112.3299 123.5887 164.9530 203.6888 218.3450 253.3437 281.6679 310.1250 363.0488 385.6155 435.7305 564.0985 585.5721 659.2543 745.3207 783.9592 819.5004 876.0462 942.5365 945.2643 950.3092 979.0001 996.8504 1050.9179 1103.0434 1110.3642 1144.7998 1175.5573 1178.4545 1230.3423 1237.6313 1279.4516 1313.3031 1354.0408 1368.1802 1407.5266 1426.7525 1457.0443 1495.2475 1505.7941 1522.0569 1549.6847 1770.3993 3090.1873 3094.0635 3141.3131 3146.6887 3162.5895 3168.6647 3177.7785 3236.2343 Zero-point correction (Hartree): 0.147503 isoprene1NO3-34epoxy-2-OO.mpcmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12863907 Electronic state : 2-A Cartesian coordinates (Angs): O 2.621309 1.011371 -0.491497 C 1.698528 1.816723 0.236746 C 1.820454 0.384588 0.490052 C 0.889166 -0.675432 -0.059760 C -0.050841 -0.172071 -1.151803 O -1.003414 0.783418 -0.693296 N -2.222181 0.258957 -0.248032 O -2.422623 -0.906665 -0.415565 O -2.919148 1.089422 0.233348 H 2.151097 2.505252 0.938660 H 0.862515 2.198200 -0.333130 H 2.351952 0.061023 1.380482 C 1.695108 -1.842501 -0.601001 H 0.543561 0.366842 -1.889658 H -0.558502 -1.004687 -1.630127 H 2.390317 -2.198490 0.157164 H 2.264186 -1.517959 -1.470573 H 1.033549 -2.659518 -0.884370 O 0.115588 -1.234008 1.036728 O -0.366449 -0.322438 1.828080 Rotational constants (GHz): 1.5671400 0.7312700 0.6567800 Vibrational harmonic frequencies (cm-1): 53.4214 72.0666 84.1932 100.9995 134.6699 183.4161 203.3810 224.8210 249.4954 285.7404 342.1611 377.9289 431.3072 457.5242 518.3787 598.9516 682.4007 687.6890 758.1078 811.6590 877.7712 910.2822 930.2563 939.7478 972.5612 1009.3596 1047.2303 1099.6577 1103.1591 1160.0709 1171.1961 1186.2566 1215.5824 1274.4336 1284.1108 1316.6902 1342.8703 1374.8467 1412.3293 1419.9662 1466.3397 1478.5801 1494.1345 1503.8815 1555.2546 1782.9854 3076.7546 3107.7153 3144.3276 3150.0305 3157.1284 3161.2033 3173.1778 3243.6776 Zero-point correction (Hartree): 0.147630 isoprene1NO3-34epoxy-2-OO.mpcpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12836120 Electronic state : 2-A Cartesian coordinates (Angs): O 0.194871 1.672003 -0.024180 C -1.125495 2.092047 0.286018 C -0.583096 0.832967 0.799313 C -0.958188 -0.529408 0.257824 C 0.248754 -1.446999 0.089050 O 1.268070 -0.902119 -0.743622 N 2.241414 -0.151880 -0.087406 O 2.202808 -0.112483 1.110336 O 3.017349 0.341689 -0.833664 H -1.186965 2.937976 0.959256 H -1.817178 2.084255 -0.545063 H -0.260083 0.796083 1.835870 C -1.979877 -1.201314 1.156609 H 0.654484 -1.715884 1.060696 H -0.063374 -2.346532 -0.439199 H -2.866198 -0.580336 1.247442 H -1.549391 -1.352005 2.145603 H -2.267657 -2.168394 0.745730 O -1.476249 -0.403963 -1.101777 O -2.700115 0.020402 -1.148515 Rotational constants (GHz): 1.5957500 0.7341800 0.6572700 Vibrational harmonic frequencies (cm-1): 58.5306 76.3097 109.7668 124.0550 137.1197 188.1683 201.7871 227.3555 244.4052 297.0360 343.6446 377.2913 428.1427 459.2592 542.0792 629.2471 684.6131 690.9152 745.3135 813.4545 852.5811 916.3840 929.8452 944.5349 984.8434 999.4711 1034.1693 1102.6802 1115.6937 1159.6354 1177.3215 1182.8852 1225.0180 1260.4075 1291.4860 1313.5515 1353.9494 1376.1574 1408.3991 1429.8090 1454.7551 1474.6174 1492.2222 1504.4771 1547.4440 1779.9467 3079.3170 3110.5586 3141.7146 3147.4007 3152.4243 3170.6359 3179.3619 3241.8437 Zero-point correction (Hartree): 0.147885 isoprene1NO3-34epoxy-2-OO.mpcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12840812 Electronic state : 2-A Cartesian coordinates (Angs): O 0.420860 1.177347 1.235229 C -0.115194 1.952046 0.169542 C -0.908938 0.912793 0.825129 C -1.175251 -0.442182 0.187503 C 0.076493 -1.268864 -0.047122 O 1.010071 -0.552099 -0.853088 N 2.243201 -0.278420 -0.255316 O 2.825828 0.595208 -0.812396 O 2.577693 -0.944517 0.675275 H -0.316294 2.986153 0.416546 H 0.316955 1.756320 -0.802961 H -1.662160 1.226544 1.538787 C -2.166350 -1.245946 1.010374 H 0.528875 -1.533195 0.903820 H -0.184335 -2.175619 -0.592092 H -3.109196 -0.705082 1.063790 H -1.780250 -1.380799 2.020294 H -2.343051 -2.221983 0.560706 O -1.743159 -0.249796 -1.146896 O -2.768482 0.542546 -1.122402 Rotational constants (GHz): 1.6592200 0.6959800 0.6499200 Vibrational harmonic frequencies (cm-1): 61.9320 72.5592 90.9795 109.2448 131.2781 203.9739 218.6641 254.1755 273.3715 305.5459 328.0153 362.3293 378.9832 451.7076 532.4406 639.4048 656.4800 707.8670 752.6716 810.1620 856.5206 916.1061 931.5019 941.2694 982.0460 1013.0433 1034.7884 1099.0313 1115.0501 1153.1994 1173.6725 1188.5328 1199.3466 1283.8643 1290.9057 1325.5558 1355.8866 1377.9936 1407.6514 1423.2970 1463.1613 1483.5887 1494.4445 1504.5157 1543.2597 1779.8014 3072.8981 3104.7376 3147.4337 3151.9137 3161.1904 3164.6903 3182.3877 3245.7694 Zero-point correction (Hartree): 0.147878 isoprene1NO3-34epoxy-2-OO.mpcptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12583337 Electronic state : 2-A Cartesian coordinates (Angs): O -0.396829 1.186469 -1.291603 C 0.047106 1.987737 -0.200435 C 0.932506 1.014790 -0.843041 C 1.299056 -0.332862 -0.250963 C 0.125672 -1.206898 0.180591 O -0.906862 -0.503988 0.863775 N -2.117754 -0.385063 0.172496 O -2.811547 0.461176 0.636378 O -2.331253 -1.130775 -0.733658 H 0.186492 3.033748 -0.441312 H -0.401503 1.759094 0.755253 H 1.684214 1.397845 -1.526915 C 2.153901 -1.126291 -1.224839 H -0.293212 -1.695773 -0.694031 H 0.494689 -1.963722 0.872338 H 3.095826 -0.607372 -1.394061 H 1.629139 -1.221975 -2.174181 H 2.369113 -2.119820 -0.833025 O 2.200218 -0.100918 0.879449 O 1.585032 0.349856 1.928231 Rotational constants (GHz): 1.4813800 0.7408500 0.7280900 Vibrational harmonic frequencies (cm-1): 60.2993 84.7357 91.9689 98.3176 126.3327 200.3123 238.7429 256.9791 265.4241 308.6932 319.8976 366.5432 402.8517 452.4320 530.6706 595.0044 666.4615 693.4511 759.8137 809.7024 863.7645 909.9815 928.0675 943.1561 981.8844 1009.3149 1035.2358 1102.8177 1118.1295 1170.0337 1174.6136 1190.2504 1204.4067 1275.4470 1286.4343 1334.5441 1345.4651 1377.8250 1415.7457 1423.7728 1469.0251 1476.8754 1494.3367 1503.8536 1543.2378 1779.9433 3072.4209 3103.0148 3140.5075 3152.1858 3154.2094 3157.9615 3173.2214 3258.8689 Zero-point correction (Hartree): 0.147851 isoprene1NO3-34epoxy-2-OO.mpcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12864958 Electronic state : 2-A Cartesian coordinates (Angs): O 0.645293 1.697230 0.486259 C 0.203533 1.917097 -0.846185 C -0.725226 1.488028 0.202992 C -1.248494 0.066697 0.301388 C -0.169896 -0.968835 0.574479 O 0.836508 -0.916555 -0.436112 N 2.121893 -0.593019 0.001229 O 2.818533 -0.224778 -0.889529 O 2.381178 -0.750591 1.154394 H 0.189667 2.954423 -1.154114 H 0.554212 1.194931 -1.571451 H -1.382491 2.236219 0.633123 C -2.336655 -0.046653 1.353335 H 0.270858 -0.795569 1.551494 H -0.611449 -1.963081 0.537003 H -3.160471 0.620219 1.103007 H -1.934611 0.244349 2.323291 H -2.713630 -1.065123 1.409411 O -1.836362 -0.195654 -1.019670 O -2.395764 -1.361307 -1.089895 Rotational constants (GHz): 1.5066100 0.7357500 0.6579500 Vibrational harmonic frequencies (cm-1): 56.6630 75.7036 91.4983 106.0496 140.8752 199.9506 221.7011 238.7325 275.3677 310.4637 323.2209 350.2746 414.0621 483.5169 503.4753 601.8263 658.1602 710.5857 775.3834 810.1252 848.4526 914.3421 937.9029 941.5896 981.8522 1009.0427 1030.6446 1097.9729 1116.5349 1159.7715 1173.0335 1188.5508 1197.6475 1276.4404 1291.0113 1322.2371 1351.4970 1372.5810 1408.8115 1419.2294 1464.1304 1483.8824 1493.7757 1505.0113 1542.5634 1777.9103 3075.7839 3116.2054 3147.6334 3151.2002 3156.5341 3168.4715 3184.4516 3246.7512 Zero-point correction (Hartree): 0.147856 isoprene1NO3-34epoxy-2-OO.mpmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12738317 Electronic state : 2-A Cartesian coordinates (Angs): O 1.596438 1.887352 -0.578925 C 1.175510 1.867202 0.779592 C 1.757942 0.684291 0.144054 C 0.937577 -0.507864 -0.326315 C -0.217836 -0.139411 -1.245563 O -1.166374 0.715236 -0.608378 N -2.257394 0.075028 -0.010393 O -2.460196 -1.068289 -0.284687 O -2.870404 0.806717 0.697632 H 1.797826 2.440441 1.454721 H 0.107354 1.926709 0.932298 H 2.787015 0.440397 0.383138 C 1.825808 -1.528369 -1.014493 H 0.162520 0.443714 -2.080066 H -0.712516 -1.035966 -1.608304 H 2.599088 -1.857897 -0.323574 H 2.303191 -1.070022 -1.880776 H 1.246410 -2.391423 -1.338327 O 0.307804 -1.134688 0.831430 O 1.172338 -1.415858 1.756677 Rotational constants (GHz): 1.3196100 0.7770800 0.6616500 Vibrational harmonic frequencies (cm-1): 37.4852 52.6227 64.9478 84.8264 118.3780 184.9107 214.2907 243.1822 269.4729 317.5269 341.4824 365.9110 415.4293 465.3229 531.7743 622.6918 681.7971 683.7889 742.0073 813.2512 865.7575 911.8417 932.8875 940.7830 980.0882 1017.5117 1044.9768 1095.2825 1111.2894 1151.3076 1174.3940 1187.1899 1202.3997 1284.6786 1291.2304 1328.9759 1359.6192 1383.4672 1407.0558 1423.1740 1464.5004 1476.1798 1492.2199 1506.0212 1542.2033 1779.1359 3072.0170 3127.6799 3149.3357 3149.9596 3161.8733 3164.4632 3184.9261 3251.9112 Zero-point correction (Hartree): 0.147779 isoprene1NO3-34epoxy-2-OO.mpmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12592169 Electronic state : 2-A Cartesian coordinates (Angs): O 2.385462 -1.583896 -0.012158 C 3.016254 -0.508696 -0.687575 C 2.151231 -0.274089 0.469768 C 0.747848 0.283554 0.313202 C -0.059698 -0.606928 -0.627351 O -1.341504 -0.043510 -0.910571 N -2.393535 -0.500193 -0.124758 O -2.163979 -1.349846 0.688403 O -3.421744 0.033830 -0.384869 H 4.089125 -0.448691 -0.559732 H 2.642920 -0.299907 -1.682815 H 2.620384 -0.055663 1.422933 C 0.090255 0.505230 1.657317 H 0.420829 -0.664791 -1.601282 H -0.156750 -1.605616 -0.215429 H 0.688812 1.200634 2.244496 H 0.031688 -0.448908 2.179033 H -0.908089 0.919191 1.555684 O 0.961556 1.563430 -0.377654 O 0.036520 2.443828 -0.155869 Rotational constants (GHz): 1.5839300 0.6532900 0.5575900 Vibrational harmonic frequencies (cm-1): 44.9935 56.9680 64.8490 89.7044 116.5181 186.2663 211.5995 260.1992 289.5005 312.3582 337.7726 415.1045 440.5861 471.0667 499.4257 577.9398 687.5944 694.1246 773.5401 814.6595 852.6413 910.8995 932.7872 944.8186 966.0156 998.0353 1018.6040 1097.3192 1111.0058 1164.4542 1172.7045 1181.2312 1229.4949 1255.4333 1286.0374 1318.3640 1340.9945 1376.0654 1412.1900 1434.2408 1454.4506 1468.9513 1484.0413 1510.1976 1549.2796 1769.3854 3082.3265 3128.4736 3138.9969 3155.2666 3162.2565 3185.0397 3194.5883 3232.2767 Zero-point correction (Hartree): 0.147770 isoprene1NO3-34epoxy-2-OO.mpmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12724745 Electronic state : 2-A Cartesian coordinates (Angs): O -2.690663 -1.003139 -0.664587 C -2.561128 -1.136783 0.742045 C -2.252044 0.125015 0.068697 C -0.819446 0.569852 -0.149704 C -0.037009 -0.519365 -0.883238 O 1.325140 -0.143634 -1.074024 N 2.218936 -0.580507 -0.091495 O 1.814844 -1.345993 0.732571 O 3.304864 -0.125654 -0.236797 H -3.493466 -1.225535 1.283964 H -1.749868 -1.771336 1.078619 H -2.974367 0.931917 0.130240 C -0.746860 1.902223 -0.865467 H -0.096118 -1.477677 -0.378071 H -0.437448 -0.622853 -1.888690 H -1.223189 2.673678 -0.261933 H -1.280920 1.817112 -1.811882 H 0.283001 2.186932 -1.057908 O -0.295545 0.696115 1.214154 O 0.783704 1.410512 1.287700 Rotational constants (GHz): 1.6779800 0.6708400 0.6211700 Vibrational harmonic frequencies (cm-1): 38.5800 65.5817 72.9522 106.8015 127.9180 188.6005 206.8797 255.1428 276.1989 282.7669 327.4425 417.2805 431.0213 473.8483 494.4609 575.2100 683.3753 687.6595 779.9090 811.3797 854.8047 911.7380 935.8915 946.0736 960.0456 1001.7685 1020.4465 1090.8726 1115.6407 1165.1025 1175.5197 1182.6194 1223.2225 1262.7166 1286.8809 1317.6456 1334.3551 1378.6191 1408.4867 1435.3068 1454.0290 1469.6891 1489.2895 1504.3608 1548.8898 1781.1207 3076.9183 3131.7181 3135.9928 3148.5083 3160.3990 3184.7680 3194.2673 3231.0653 Zero-point correction (Hartree): 0.147675 isoprene1NO3-34epoxy-2-OO.mpmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12799528 Electronic state : 2-A Cartesian coordinates (Angs): O -2.380384 -1.395690 -0.617295 C -2.302625 -1.254313 0.792941 C -2.121646 -0.105215 -0.091850 C -0.738846 0.460331 -0.360632 C 0.198820 -0.629255 -0.869277 O 1.529532 -0.122438 -0.978532 N 2.372514 -0.390105 0.105479 O 3.404370 0.191665 0.024581 O 1.992496 -1.156135 0.939146 H -3.240797 -1.366440 1.319957 H -1.433997 -1.704523 1.260078 H -2.937736 0.599350 -0.199763 C -0.788061 1.654769 -1.291883 H 0.185077 -1.513931 -0.242475 H -0.085878 -0.907771 -1.880312 H -1.379352 2.446730 -0.836566 H -1.258085 1.358972 -2.229790 H 0.215116 2.023839 -1.495096 O -0.152440 0.883800 0.909887 O -0.913299 1.728372 1.533440 Rotational constants (GHz): 1.5086600 0.6615200 0.6140600 Vibrational harmonic frequencies (cm-1): 43.5915 61.2975 71.0684 88.3920 120.3079 178.7761 214.6860 261.5092 265.8739 280.7577 345.7421 370.2357 432.3349 478.8126 519.6145 615.7689 680.4514 681.9792 743.7242 812.4616 886.2520 915.1710 935.9092 941.6853 964.7005 1000.7335 1022.1722 1087.1775 1113.7706 1166.8104 1178.7283 1181.5581 1216.4733 1271.2853 1292.3882 1315.9719 1339.8667 1382.0704 1405.8544 1437.6505 1449.1964 1475.6192 1494.2540 1504.7936 1548.0891 1779.9810 3075.0937 3132.9501 3136.7244 3153.1492 3167.8678 3173.8826 3198.6525 3229.7630 Zero-point correction (Hartree): 0.147725 isoprene1NO3-34epoxy-2-OO.mpmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12799515 Electronic state : 2-A Cartesian coordinates (Angs): O 0.555960 1.807683 -1.117128 C 0.808838 2.098855 0.252125 C 1.486647 0.996236 -0.430372 C 1.114082 -0.468519 -0.254352 C -0.341447 -0.787035 -0.536341 O -1.150756 -0.043603 0.377962 N -2.509884 -0.177995 0.159399 O -2.855206 -0.913407 -0.720797 O -3.167908 0.475000 0.903888 H 1.368775 3.008955 0.424868 H -0.008164 1.892184 0.927764 H 2.517924 1.149097 -0.728073 C 1.986713 -1.341672 -1.141357 H -0.580689 -0.503759 -1.558800 H -0.521030 -1.851887 -0.393705 H 3.028804 -1.202770 -0.861058 H 1.860697 -1.045838 -2.182524 H 1.726272 -2.393055 -1.031751 O 1.327673 -0.864314 1.134783 O 2.521187 -0.560627 1.539951 Rotational constants (GHz): 1.4645900 0.6380300 0.5823300 Vibrational harmonic frequencies (cm-1): 38.5848 64.1730 70.6999 102.4695 126.6032 182.9240 213.4266 242.0430 265.4766 286.0652 332.2814 339.7790 361.1437 465.5980 527.8950 637.6791 645.3240 727.7381 793.7674 818.3503 866.9372 936.8928 949.4326 956.8735 981.8993 1016.2546 1042.0817 1101.5617 1116.3467 1158.4277 1172.4615 1186.6215 1196.9945 1281.2701 1289.9148 1320.3827 1349.4883 1380.6299 1407.5957 1430.8447 1465.8625 1488.1846 1500.4328 1505.7025 1542.7029 1766.5747 3074.2604 3100.1362 3151.5650 3152.2716 3162.4142 3164.7612 3165.6769 3255.2522 Zero-point correction (Hartree): 0.147809 isoprene1NO3-34epoxy-2-OO.mpmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12848062 Electronic state : 2-A Cartesian coordinates (Angs): O -0.703856 2.133946 0.639167 C -0.838666 2.128968 -0.775525 C -1.592848 1.198195 0.067728 C -1.245067 -0.271251 0.225923 C 0.175157 -0.535826 0.692594 O 1.068516 -0.019016 -0.297019 N 2.405262 -0.146187 0.033626 O 3.133629 0.310659 -0.788087 O 2.666544 -0.683361 1.071573 H -1.362595 2.984160 -1.182948 H 0.024202 1.777785 -1.321955 H -2.641530 1.417393 0.241485 C -2.209753 -0.946101 1.186297 H 0.341835 -0.033202 1.642796 H 0.330761 -1.607394 0.798482 H -3.229278 -0.827704 0.822942 H -2.132980 -0.476591 2.166668 H -1.986689 -2.006573 1.273917 O -1.432493 -0.835278 -1.113389 O -1.221528 -2.113009 -1.144604 Rotational constants (GHz): 1.2822600 0.7229700 0.5925900 Vibrational harmonic frequencies (cm-1): 38.4342 57.0567 63.8569 103.8390 139.1790 183.7064 209.2865 232.7416 261.7632 292.8593 317.6906 345.1828 396.1011 479.7181 507.2745 609.1462 644.6964 737.1894 815.3889 819.5645 852.1507 941.1789 949.7470 957.9351 981.2873 1010.4809 1037.3791 1103.8484 1117.8817 1161.2214 1173.4309 1186.6762 1197.2281 1272.7861 1289.6054 1318.8757 1349.1418 1375.8773 1407.4012 1426.2936 1466.9334 1488.5795 1499.3535 1508.3921 1542.3586 1766.3403 3077.4056 3109.7608 3147.5566 3152.8287 3154.7093 3168.2002 3173.4263 3257.1149 Zero-point correction (Hartree): 0.147803 isoprene1NO3-34epoxy-2-OO.mppmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12803488 Electronic state : 2-A Cartesian coordinates (Angs): O 0.384580 1.414793 0.929278 C -0.269182 2.101193 -0.128964 C -0.931851 1.019462 0.600489 C -1.085606 -0.385722 0.056865 C 0.063360 -0.857729 -0.835616 O 1.209452 -1.166760 -0.050711 N 2.288410 -0.282814 -0.156242 O 2.295164 0.493062 -1.065166 O 3.100051 -0.465864 0.687762 H -0.552123 3.121397 0.095645 H 0.149640 1.929105 -1.112087 H -1.682088 1.285798 1.336838 C -1.369411 -1.366101 1.176182 H -0.235531 -1.791581 -1.310283 H 0.309412 -0.137578 -1.608641 H -2.281083 -1.074883 1.693501 H -0.538214 -1.353157 1.879251 H -1.485680 -2.375614 0.783683 O -2.201257 -0.385103 -0.888871 O -3.306373 0.023571 -0.347036 Rotational constants (GHz): 1.7511400 0.6768900 0.6024400 Vibrational harmonic frequencies (cm-1): 58.5132 73.6380 84.9707 103.3011 137.8678 195.1293 204.5989 245.7652 271.2959 302.4059 339.3881 377.5426 388.0576 465.4159 506.8616 635.4748 657.3244 692.7217 749.0231 806.7070 879.0342 918.1447 931.9754 945.5459 988.9335 1012.3762 1031.5668 1098.5814 1115.6037 1147.3489 1168.0592 1191.5014 1211.5049 1274.8870 1292.7414 1317.6361 1348.9881 1376.6679 1406.8797 1428.5860 1459.2307 1493.6739 1493.8870 1513.2171 1552.4941 1784.8961 3076.5549 3109.3741 3143.7416 3156.9773 3163.9926 3166.6944 3187.4469 3235.9533 Zero-point correction (Hartree): 0.147900 isoprene1NO3-34epoxy-2-OO.mppmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12919070 Electronic state : 2-A Cartesian coordinates (Angs): O 0.351933 1.298849 1.167693 C -0.410190 2.060763 0.240309 C -0.975206 0.888774 0.906988 C -1.132885 -0.464919 0.251494 C -0.079433 -0.798378 -0.808998 O 1.153349 -1.144614 -0.185236 N 2.191331 -0.215155 -0.304230 O 2.076619 0.659333 -1.110152 O 3.097193 -0.461965 0.420005 H -0.703240 3.041996 0.590934 H -0.079781 1.999233 -0.787544 H -1.667599 1.052121 1.728044 C -1.239018 -1.554025 1.298715 H -0.405225 -1.690623 -1.342927 H 0.059754 0.006086 -1.521146 H -2.090197 -1.359067 1.949274 H -0.330005 -1.566088 1.896636 H -1.367565 -2.528516 0.829804 O -2.424829 -0.482728 -0.432582 O -2.471147 0.350832 -1.427792 Rotational constants (GHz): 1.5330500 0.7231700 0.6698900 Vibrational harmonic frequencies (cm-1): 63.1773 75.8289 102.3162 115.2463 135.5204 184.4404 219.6356 251.0411 270.9893 277.5337 337.0880 380.2110 429.6051 448.3435 512.8638 600.5102 677.1990 702.8240 750.3038 806.9512 881.6905 914.2829 930.4004 945.0652 988.4508 1005.3441 1032.3022 1098.9868 1114.0376 1149.3357 1167.4067 1188.5718 1233.3581 1272.4141 1278.2362 1323.1553 1333.7775 1372.4794 1411.0966 1428.4972 1462.8399 1491.2357 1495.5243 1513.7238 1554.8084 1783.6760 3076.4239 3108.7519 3141.3527 3151.1470 3154.4796 3166.1741 3206.9131 3245.2693 Zero-point correction (Hartree): 0.147996 isoprene1NO3-34epoxy-2-OO.mppppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12751980 Electronic state : 2-A Cartesian coordinates (Angs): O 2.743857 -1.107210 0.522370 C 2.557129 -1.210221 -0.883243 C 2.143694 -0.016484 -0.143138 C 0.714375 0.289170 0.262125 C -0.177922 -0.935275 0.141427 O -1.452823 -0.709773 0.743106 N -2.490394 -0.360726 -0.129646 O -2.293892 -0.448806 -1.303450 O -3.472030 -0.033571 0.453464 H 3.465257 -1.168934 -1.470648 H 1.827540 -1.945893 -1.196958 H 2.758483 0.874874 -0.213381 C 0.684662 0.907863 1.645967 H -0.307833 -1.225388 -0.896947 H 0.263632 -1.753595 0.707853 H 1.320012 1.789576 1.667875 H 1.063067 0.180035 2.362820 H -0.329707 1.185779 1.921712 O 0.173188 1.225749 -0.722088 O 0.781784 2.370900 -0.707605 Rotational constants (GHz): 1.5726600 0.6168900 0.5604700 Vibrational harmonic frequencies (cm-1): 35.4997 51.6753 71.2449 77.0219 122.1827 172.7305 194.2896 234.0613 271.7632 290.5006 340.9350 362.1750 432.8663 499.3363 511.9373 606.0123 679.4236 688.2493 744.0950 810.9342 874.0017 914.2349 932.7697 943.8326 960.7890 1012.2512 1024.7020 1094.3747 1118.8632 1170.7387 1177.2538 1192.9046 1215.2812 1269.2573 1287.8163 1319.0895 1347.0434 1385.2910 1406.8106 1433.8330 1452.7994 1486.6851 1493.4285 1505.6893 1551.5223 1781.2745 3083.9248 3115.0842 3142.4719 3161.6319 3163.5357 3176.5514 3180.3609 3232.6684 Zero-point correction (Hartree): 0.147638 isoprene1NO3-34epoxy-2-OO.mppptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12604183 Electronic state : 2-A Cartesian coordinates (Angs): O 1.427309 -2.041091 0.002055 C 2.608242 -1.362555 -0.380213 C 1.702214 -0.803070 0.624773 C 0.792092 0.363686 0.285035 C -0.151824 0.046401 -0.875026 O -1.183624 -0.846656 -0.455638 N -2.399914 -0.257723 -0.116321 O -3.183408 -1.048624 0.299399 O -2.525556 0.921628 -0.276255 H 3.534412 -1.820944 -0.058998 H 2.603494 -0.948117 -1.382154 H 1.980690 -0.879802 1.669917 C 0.077047 0.889055 1.512067 H -0.573545 0.969800 -1.259750 H 0.368543 -0.489417 -1.665201 H 0.810812 1.167262 2.267794 H -0.555575 0.102804 1.924511 H -0.532432 1.753865 1.265889 O 1.715097 1.390238 -0.221209 O 1.124727 2.517942 -0.466799 Rotational constants (GHz): 1.3732400 0.7319200 0.5550300 Vibrational harmonic frequencies (cm-1): 45.0228 60.9227 69.0702 89.8368 134.2383 193.4233 206.2912 254.2701 284.9759 320.0678 348.6777 384.1615 423.1434 457.5642 502.5109 609.4857 683.4504 693.4838 761.4641 814.7420 853.5180 912.4276 936.2647 949.5403 995.2363 1001.3894 1023.2115 1097.2320 1108.7639 1141.0414 1166.6134 1181.6383 1217.7739 1277.0697 1280.5016 1325.5080 1341.1272 1374.3855 1405.1412 1427.3044 1455.8351 1481.2111 1498.7420 1505.1823 1548.2626 1769.3190 3074.7573 3126.0777 3131.1958 3144.2814 3163.2218 3181.0344 3188.9056 3225.9458 Zero-point correction (Hartree): 0.147731 isoprene1NO3-34epoxy-2-OO.mppttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.13045645 Electronic state : 2-A Cartesian coordinates (Angs): O 2.282481 1.495755 -0.780609 C 2.351026 1.470466 0.640209 C 2.193636 0.243339 -0.137501 C 0.882770 -0.495840 -0.326858 C -0.293455 0.345850 0.126340 O -1.478705 -0.332510 -0.302637 N -2.650708 0.315192 0.047594 O -2.550195 1.351731 0.640372 O -3.627012 -0.265035 -0.303013 H 3.322614 1.701291 1.057225 H 1.502281 1.907363 1.150895 H 3.057775 -0.402291 -0.266064 C 0.767362 -0.990389 -1.754972 H -0.295451 0.440038 1.209775 H -0.237117 1.329918 -0.338368 H 1.656099 -1.562355 -2.016528 H 0.692194 -0.133952 -2.423148 H -0.111118 -1.618292 -1.876053 O 0.951268 -1.710428 0.485718 O 1.117120 -1.453091 1.745894 Rotational constants (GHz): 1.4887800 0.5846900 0.5371800 Vibrational harmonic frequencies (cm-1): 50.1933 57.1320 80.0755 111.4060 118.4495 172.4572 207.7175 223.1961 258.4093 264.0161 309.1222 369.1922 433.8532 466.2581 502.2461 614.5502 651.1469 731.6690 807.6268 820.9599 874.7802 931.3551 943.3978 954.0753 973.3149 1007.2210 1026.5990 1109.2825 1118.1364 1169.0419 1172.8763 1187.2524 1244.0302 1259.7003 1285.4000 1314.2435 1320.2199 1376.9492 1414.1737 1432.4861 1456.5240 1493.0132 1501.5912 1520.2974 1555.1297 1767.4842 3082.3645 3100.2896 3142.0089 3146.8218 3158.1071 3165.3179 3177.2333 3234.2038 Zero-point correction (Hartree): 0.147772 isoprene1NO3-34epoxy-2-OO.mppttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12614743 Electronic state : 2-A Cartesian coordinates (Angs): O 2.185872 -1.738609 0.429101 C 2.576039 -1.263411 -0.849541 C 2.252027 -0.339394 0.237930 C 0.943670 0.428920 0.278294 C -0.226308 -0.534770 0.138808 O -1.405159 0.274671 0.120962 N -2.576191 -0.446291 -0.038164 O -2.479015 -1.635943 -0.146548 O -3.548221 0.237370 -0.043627 H 3.615453 -1.424905 -1.103693 H 1.860293 -1.426607 -1.645647 H 3.071134 0.149394 0.754738 C 0.851145 1.291599 1.518448 H -0.160336 -1.108683 -0.783055 H -0.248870 -1.220096 0.983342 H 1.659618 2.020894 1.522519 H 0.957010 0.644487 2.389436 H -0.096516 1.816860 1.570618 O 0.988082 1.246567 -0.941338 O 0.382954 2.387822 -0.839142 Rotational constants (GHz): 1.4164100 0.6384500 0.5146100 Vibrational harmonic frequencies (cm-1): 47.7928 59.6991 61.2396 80.2837 109.6832 163.9758 215.2764 225.9429 269.2446 282.9623 327.9478 359.4322 420.8644 472.4233 496.1641 580.1645 675.2461 737.5278 806.4718 820.4525 854.2038 940.2517 943.5043 951.5907 972.4389 1002.8937 1020.4818 1102.6325 1117.8063 1163.0835 1169.8816 1182.1774 1231.2359 1259.4295 1280.0390 1310.1205 1326.1530 1377.0276 1412.2899 1440.7487 1454.8201 1485.9521 1498.6559 1507.0141 1549.3146 1767.1083 3079.1441 3110.5627 3141.1920 3150.2769 3158.9031 3168.3599 3192.6527 3234.2868 Zero-point correction (Hartree): 0.147555 isoprene1NO3-34epoxy-2-OO.mtcmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12660536 Electronic state : 2-A Cartesian coordinates (Angs): O -1.187157 1.763856 -0.360632 C -2.039522 1.633263 0.769359 C -0.787242 0.883539 0.655594 C -0.752616 -0.591553 0.310440 C 0.335632 -0.904280 -0.721789 O 1.618759 -0.947298 -0.087384 N 2.375464 0.221500 -0.152469 O 1.913134 1.159213 -0.731104 O 3.420447 0.114144 0.404934 H -2.075681 2.499673 1.417391 H -2.978087 1.129516 0.577753 H 0.069216 1.212475 1.238664 C -0.631225 -1.431118 1.566682 H 0.191113 -1.911514 -1.108084 H 0.330675 -0.190872 -1.537790 H -1.501564 -1.264266 2.199455 H 0.264811 -1.157112 2.118925 H -0.574349 -2.488350 1.312574 O -2.031771 -0.972143 -0.264487 O -2.121481 -0.732668 -1.540492 Rotational constants (GHz): 1.5211200 0.6887400 0.6121100 Vibrational harmonic frequencies (cm-1): 31.5256 63.6886 69.7485 111.0415 115.4708 177.6385 215.7725 230.4994 272.6926 281.8049 314.5912 389.5676 412.9491 490.3346 540.3316 600.9281 686.3452 691.3972 746.2173 814.2038 877.3261 917.1020 932.9826 955.5487 979.4422 988.7158 1040.7597 1085.9777 1110.6702 1159.7245 1176.0130 1181.6024 1236.2100 1264.3882 1286.0525 1308.6920 1330.3020 1372.2241 1410.2755 1427.6586 1446.2157 1481.6903 1496.1564 1499.7658 1544.7667 1771.2972 3078.9263 3120.9444 3136.3168 3142.7185 3156.3834 3166.9637 3200.7018 3236.5643 Zero-point correction (Hartree): 0.147575 isoprene1NO3-34epoxy-2-OO.mtcpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12489663 Electronic state : 2-A Cartesian coordinates (Angs): O -0.646163 1.944098 -0.314310 C -1.681073 1.836752 0.652768 C -0.587907 0.865309 0.587320 C -0.742988 -0.525085 0.011775 C 0.395183 -0.864068 -0.974552 O 1.479820 0.067489 -0.996628 N 2.385440 -0.058579 0.037841 O 2.155528 -0.886480 0.879050 O 3.297874 0.696192 -0.041353 H -1.656423 2.587624 1.432713 H -2.655620 1.580214 0.260694 H 0.196697 0.930817 1.337057 C -0.915875 -1.556819 1.107822 H 0.776304 -1.867542 -0.801843 H 0.008078 -0.785453 -1.987799 H -1.752038 -1.292657 1.748841 H -0.004186 -1.606211 1.697100 H -1.105325 -2.536131 0.669165 O -1.910824 -0.547994 -0.882235 O -3.039937 -0.665446 -0.260975 Rotational constants (GHz): 1.6726400 0.6821600 0.5905000 Vibrational harmonic frequencies (cm-1): 27.1669 64.8735 95.0242 117.9866 131.5549 190.9091 215.2467 252.0600 261.1528 323.3883 337.1808 348.2925 411.5378 453.0876 547.1558 634.7490 672.4050 718.9523 745.5179 820.7012 861.9413 920.7525 937.0292 952.4409 968.6640 992.3534 1034.3516 1099.9924 1113.4141 1166.8798 1176.4950 1189.7155 1224.8726 1257.9406 1291.9568 1309.8528 1344.5335 1379.9393 1410.5927 1428.9687 1451.5510 1482.2016 1494.5720 1502.7986 1547.9891 1763.5687 3085.1794 3114.4138 3135.0604 3144.2946 3164.4200 3172.8521 3186.2290 3240.9233 Zero-point correction (Hartree): 0.147893 isoprene1NO3-34epoxy-2-OO.mtcpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12572206 Electronic state : 2-A Cartesian coordinates (Angs): O -0.661839 1.987223 -0.611795 C -1.587339 2.137637 0.455505 C -0.537844 1.115698 0.484459 C -0.817040 -0.348326 0.240011 C 0.210854 -0.976608 -0.729493 O 1.348208 -0.150314 -1.002150 N 2.320357 -0.143445 -0.023714 O 2.100617 -0.766079 0.981456 O 3.273700 0.503398 -0.310791 H -1.455423 3.031745 1.051475 H -2.604410 1.853048 0.223673 H 0.327097 1.288402 1.118752 C -0.958870 -1.102220 1.549672 H 0.539964 -1.951399 -0.380543 H -0.241805 -1.075130 -1.711446 H -1.754561 -0.656631 2.144960 H -0.025533 -1.063286 2.104615 H -1.207817 -2.142153 1.346072 O -2.116757 -0.392614 -0.429443 O -2.403751 -1.586311 -0.843838 Rotational constants (GHz): 1.4299500 0.7266200 0.6106900 Vibrational harmonic frequencies (cm-1): 24.9896 65.5495 95.5437 117.8864 137.2537 175.1665 213.6988 237.6439 265.9909 295.4099 336.2272 375.8865 394.6652 488.3106 547.2688 591.5443 679.0993 715.3210 744.6679 821.2425 886.4949 925.1834 940.7036 960.4298 969.1553 993.4407 1036.5382 1093.4347 1114.8077 1173.9990 1178.8358 1188.9189 1206.5615 1266.5743 1299.6122 1308.3261 1338.5208 1377.2801 1407.9467 1427.1708 1458.6347 1478.1540 1497.1312 1500.8841 1544.7724 1761.2663 3081.1325 3126.5605 3142.7708 3148.1998 3157.5204 3180.0764 3187.5794 3242.2090 Zero-point correction (Hartree): 0.147908 isoprene1NO3-34epoxy-2-OO.mtcttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12389333 Electronic state : 2-A Cartesian coordinates (Angs): O -1.324967 -1.794890 -0.021963 C -2.607414 -1.346680 -0.434141 C -1.380923 -0.652158 -0.829017 C -0.992997 0.675607 -0.204678 C 0.507359 0.923629 -0.232515 O 1.184753 -0.324329 -0.065055 N 2.561028 -0.214450 -0.107430 O 3.022197 0.883729 -0.258553 O 3.119785 -1.255840 0.014208 H -3.109334 -1.983555 -1.151437 H -3.218110 -0.928162 0.356533 H -1.002815 -0.779884 -1.840226 C -1.714812 1.816309 -0.902163 H 0.782438 1.349365 -1.197272 H 0.787876 1.616366 0.558838 H -2.782087 1.746061 -0.701599 H -1.555702 1.757271 -1.977878 H -1.350876 2.778207 -0.542586 O -1.498970 0.705345 1.158230 O -0.671032 0.216640 2.030973 Rotational constants (GHz): 1.5441200 0.6341800 0.5728300 Vibrational harmonic frequencies (cm-1): 47.7661 59.8201 78.1489 100.1583 133.9585 172.7510 223.6665 235.1109 258.1976 269.1920 305.8994 337.8535 389.4233 490.7976 555.5106 588.5069 654.6024 739.1351 789.9493 819.7295 872.1520 948.8865 954.4545 965.7576 974.8740 998.3584 1036.7982 1107.6310 1109.6742 1173.7340 1176.1055 1182.7009 1225.6976 1254.2803 1284.5773 1302.8314 1324.9822 1374.9880 1415.4189 1437.7019 1449.1883 1491.1601 1497.2914 1502.3861 1543.9491 1763.2348 3073.8667 3092.2519 3133.6728 3138.8046 3149.7669 3152.8672 3162.1544 3229.5038 Zero-point correction (Hartree): 0.147516 isoprene1NO3-34epoxy-2-OO.mtmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12783855 Electronic state : 2-A Cartesian coordinates (Angs): O 2.465629 -1.095448 -0.936462 C 3.163218 -0.712531 0.242013 C 1.719717 -0.954152 0.254019 C 0.682521 0.144013 0.268700 C -0.281499 -0.099803 -0.898455 O -1.584411 0.452718 -0.701582 N -2.501650 -0.390577 -0.093380 O -2.152420 -1.506194 0.180053 O -3.556858 0.126567 0.080866 H 3.818000 -1.472278 0.649569 H 3.534172 0.302775 0.243780 H 1.350481 -1.886969 0.671163 C 0.020834 0.258097 1.628486 H 0.091908 0.406285 -1.784493 H -0.363115 -1.163479 -1.100804 H 0.781696 0.458717 2.381107 H -0.491742 -0.667950 1.881159 H -0.695222 1.077844 1.622028 O 1.413759 1.385581 0.027418 O 0.621380 2.369945 -0.260094 Rotational constants (GHz): 1.7205900 0.6186900 0.5370200 Vibrational harmonic frequencies (cm-1): 34.1002 60.9758 79.4281 87.5905 106.9526 184.3829 213.6020 261.1151 280.6996 288.7537 340.8072 390.0016 421.8745 496.6928 518.0471 596.7470 680.5096 689.2399 776.4352 817.9821 856.1904 919.6693 930.9232 949.8018 972.0010 995.3035 1038.6387 1088.1170 1119.3515 1160.3380 1181.3399 1183.4565 1233.3314 1256.5960 1293.5988 1307.6983 1343.0895 1376.9602 1405.3342 1436.7856 1458.3253 1468.6568 1499.8963 1508.4597 1542.7521 1762.7886 3079.3989 3130.7292 3142.1741 3149.0860 3158.3598 3168.4347 3185.9314 3246.6917 Zero-point correction (Hartree): 0.147799 isoprene1NO3-34epoxy-2-OO.mtmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12979475 Electronic state : 2-A Cartesian coordinates (Angs): O 0.349567 1.684571 -0.534041 C -0.906040 2.327385 -0.370061 C -0.488439 1.226028 0.501110 C -1.048697 -0.172220 0.383221 C 0.009116 -1.257750 0.541342 O 1.083432 -1.135238 -0.386912 N 2.152036 -0.346655 0.029584 O 2.130575 0.075280 1.152115 O 2.978970 -0.216092 -0.808527 H -0.852730 3.338759 0.012465 H -1.618973 2.143091 -1.162188 H -0.138443 1.457979 1.502214 C -2.161165 -0.385729 1.394434 H 0.383008 -1.272403 1.561771 H -0.438461 -2.218683 0.297003 H -2.955392 0.339493 1.225314 H -1.775731 -0.254298 2.404640 H -2.570613 -1.389022 1.297242 O -1.604920 -0.259437 -0.965372 O -2.128319 -1.417160 -1.212992 Rotational constants (GHz): 1.4131400 0.7863300 0.6733100 Vibrational harmonic frequencies (cm-1): 56.5946 76.9527 118.4620 125.6345 136.9822 190.0398 202.8561 214.3950 250.4390 290.2969 333.3164 393.9413 439.7892 459.2818 561.9212 587.3432 682.3960 692.4602 761.7946 814.5920 851.6360 917.7270 936.7144 950.3040 984.6223 995.4193 1033.5553 1100.5640 1115.4398 1158.1807 1180.6955 1181.9575 1212.4855 1266.5548 1301.3948 1313.3352 1354.2501 1374.5159 1406.9221 1422.8515 1461.3880 1474.7264 1495.8982 1502.2650 1545.6284 1777.8189 3077.7418 3120.4207 3144.4373 3152.9917 3157.3660 3164.8604 3176.8625 3241.9074 Zero-point correction (Hartree): 0.147951 isoprene1NO3-34epoxy-2-OO.mtpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12676062 Electronic state : 2-A Cartesian coordinates (Angs): O -1.910681 1.335936 -0.877499 C -2.577390 1.332326 0.378228 C -1.146471 1.045334 0.267422 C -0.570292 -0.355416 0.369835 C 0.366656 -0.666921 -0.815003 O 1.731586 -0.873821 -0.431307 N 2.448107 0.277281 -0.170238 O 1.865405 1.324056 -0.255272 O 3.581406 0.069915 0.120557 H -2.888677 2.307052 0.732063 H -3.275904 0.518664 0.521207 H -0.434752 1.814846 0.546270 C 0.059596 -0.567707 1.732592 H 0.095981 -1.626399 -1.244444 H 0.304614 0.096636 -1.585089 H -0.709458 -0.458709 2.495658 H 0.831652 0.176991 1.917313 H 0.497880 -1.560182 1.805703 O -1.676645 -1.309204 0.343780 O -2.134905 -1.538828 -0.849691 Rotational constants (GHz): 1.7341000 0.6414100 0.5707000 Vibrational harmonic frequencies (cm-1): 25.7275 53.8053 76.1568 116.4063 144.4019 195.0175 228.4446 257.4095 279.9422 303.2168 342.6174 349.2924 396.2529 499.2654 539.4991 605.7848 682.4027 717.2081 750.6430 822.4604 858.0478 914.4072 934.2848 946.5314 980.6050 1001.0418 1034.4916 1086.0117 1118.8988 1142.5695 1176.6110 1183.8403 1232.5612 1252.6542 1288.2005 1315.9585 1342.3048 1377.6182 1410.7502 1431.9470 1445.8112 1484.1389 1494.1651 1502.0501 1545.3356 1762.7607 3082.8235 3132.7189 3142.8162 3158.1423 3165.4748 3170.7524 3190.4815 3238.6332 Zero-point correction (Hartree): 0.147925 isoprene1NO3-34epoxy-2-OO.mtpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12976376 Electronic state : 2-A Cartesian coordinates (Angs): O 2.411284 -1.397729 -0.650671 C 3.157285 -0.511901 0.173769 C 1.762787 -0.835967 0.472361 C 0.598771 0.089608 0.186555 C -0.389676 -0.670760 -0.687936 O -1.588949 0.072292 -0.919853 N -2.642053 -0.189521 -0.051763 O -2.503203 -1.059959 0.760544 O -3.580950 0.510766 -0.248459 H 3.934333 -0.983197 0.762305 H 3.401441 0.440077 -0.276830 H 1.558285 -1.539904 1.274517 C 0.010133 0.641740 1.468012 H 0.041404 -0.806905 -1.677223 H -0.619670 -1.639433 -0.253846 H 0.780025 1.155264 2.037300 H -0.397262 -0.173584 2.062315 H -0.785962 1.350810 1.244400 O 1.033174 1.179221 -0.687374 O 1.696891 2.101309 -0.065081 Rotational constants (GHz): 1.8916400 0.5729800 0.5195100 Vibrational harmonic frequencies (cm-1): 47.4604 58.8011 77.8455 103.9611 132.0536 185.6268 225.1835 253.0569 276.3788 300.5606 348.3046 387.2188 429.9479 444.5485 547.0174 639.5792 683.4690 690.6213 755.5634 815.6224 872.6528 906.4702 926.0074 937.0095 966.2431 990.5679 1036.0971 1088.0661 1114.2648 1166.8476 1179.3065 1182.9704 1228.6155 1271.2640 1289.9476 1307.0879 1347.8824 1375.2505 1410.7138 1433.7178 1449.8342 1475.5435 1492.6242 1511.2311 1545.4679 1768.1472 3083.5721 3125.0092 3139.4409 3146.9457 3161.1268 3175.7696 3183.9171 3244.5920 Zero-point correction (Hartree): 0.147937 isoprene1NO3-34epoxy-2-OO.mtpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.12798444 Electronic state : 2-A Cartesian coordinates (Angs): O -2.216635 -1.581970 -0.052035 C -3.009513 -0.515893 0.451749 C -2.044918 -0.303627 -0.627511 C -0.694944 0.353793 -0.434383 C 0.373915 -0.601951 -0.947756 O 1.660974 0.013821 -0.925448 N 2.489962 -0.329607 0.150512 O 2.149329 -1.224070 0.861493 O 3.471358 0.339286 0.186258 H -4.061571 -0.572001 0.201963 H -2.766557 -0.196921 1.455861 H -2.422904 -0.211129 -1.642208 C -0.648734 1.716030 -1.097006 H 0.372746 -1.519889 -0.367386 H 0.184731 -0.832007 -1.995217 H -1.463138 2.339298 -0.738050 H -0.742556 1.592718 -2.175493 H 0.299017 2.204870 -0.883743 O -0.386341 0.465200 0.987663 O -1.014227 1.439258 1.569586 Rotational constants (GHz): 1.7022100 0.6093300 0.5838900 Vibrational harmonic frequencies (cm-1): 43.3749 54.9554 60.0615 81.0255 127.5937 171.8213 212.0015 247.3302 266.2620 279.7282 346.7795 370.9423 432.7213 446.3502 549.9204 632.2478 675.7577 691.1690 756.8351 810.8616 871.5374 911.5944 932.2005 940.3845 960.0826 990.3048 1035.8350 1086.3214 1111.6874 1173.6321 1180.4915 1184.5583 1227.6912 1270.2207 1286.0018 1305.8804 1344.9301 1378.6310 1409.7993 1431.6776 1449.2162 1483.0200 1491.9844 1503.0076 1547.0926 1782.1755 3084.1603 3113.1667 3138.2647 3146.3429 3160.4298 3178.5764 3183.8805 3243.6574 Zero-point correction (Hartree): 0.147617 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------------- TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptmdd 9.059e+42 0.00 0.00 9.059e+42 62 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mtmdd 9.056e+42 0.92 0.92 1.916e+42 13.1 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mmpdd 5.141e+42 1.02 1.02 9.205e+41 6.3 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmdd 2.589e+42 0.62 0.62 9.130e+41 6.25 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtdd 4.273e+42 1.20 1.20 5.604e+41 3.83 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pptdd 8.048e+42 1.70 1.70 4.563e+41 3.12 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cptuu 8.356e+42 1.95 1.95 3.130e+41 2.14 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cmtdd 8.399e+42 2.37 2.37 1.530e+41 1.05 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptpuu 8.272e+42 2.45 2.45 1.311e+41 0.897 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmuu 5.047e+42 2.48 2.48 7.624e+40 0.521 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cptdd 5.488e+42 2.67 2.67 6.037e+40 0.413 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtuu 7.537e+42 3.01 3.01 4.649e+40 0.318 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mptuu 2.545e+42 3.11 3.11 1.334e+40 0.0912 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mmtdd 7.111e+42 5.51 5.51 6.514e+38 0.00446 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmpuu 3.868e+42 5.64 5.64 2.824e+38 0.00193 Total 1.462e+43 100 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cmtdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08025303 Electronic state : 2-A Cartesian coordinates (Angs): H 2.002459 1.013449 1.116851 O 1.808832 0.001972 1.699593 O 0.643025 -0.433052 1.090744 C 0.872604 -0.654119 -0.301095 C 1.255757 0.678901 -0.920990 C 1.880168 1.665902 -0.058164 O 0.559608 1.816614 -0.386571 H 2.603756 2.439225 -0.291291 H 1.406207 0.697565 -1.994933 C 1.954591 -1.694476 -0.545287 C -0.456328 -1.167677 -0.843198 H 2.868809 -1.403293 -0.035397 H 2.157518 -1.788377 -1.612066 H 1.632900 -2.662106 -0.161583 O -1.440417 -0.145381 -0.966066 N -2.264110 0.046047 0.149383 O -2.907781 1.040026 0.066885 O -2.254086 -0.791129 0.999711 H -0.315453 -1.518017 -1.864533 H -0.821626 -1.984365 -0.224698 Rotational constants (GHz): 1.4954500 0.7586900 0.6851400 Vibrational harmonic frequencies (cm-1): i1924.4949 28.2995 58.4579 101.2191 153.4704 192.9985 203.4666 237.2270 295.4833 305.0153 348.5802 388.6712 425.1918 501.5401 551.9135 569.8259 659.4389 681.8970 695.0205 788.2488 813.3812 880.3151 897.9100 909.5403 942.3981 957.8723 1006.9783 1041.8201 1062.2970 1081.2727 1103.2757 1123.8628 1169.5343 1182.4625 1226.9710 1266.5011 1300.9970 1345.4935 1377.1585 1407.5304 1427.2263 1466.6517 1473.2900 1493.3804 1505.6280 1651.4329 1782.4617 3074.3404 3108.9326 3145.1753 3161.9336 3167.4413 3172.9362 3174.4873 Zero-point correction (Hartree): 0.141449 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cptdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08023832 Electronic state : 2-A Cartesian coordinates (Angs): H -2.724126 0.806319 0.160450 O -2.978374 -0.258810 -0.283884 O -1.797155 -0.533307 -0.947355 C -0.707596 -0.613816 -0.013563 C -0.571891 0.752415 0.635272 C -1.753199 1.595471 0.671595 O -0.778392 1.864453 -0.252382 H -2.046664 2.342836 1.400775 H 0.217293 0.880640 1.366806 C -0.948868 -1.680634 1.040420 C 0.477947 -0.965320 -0.934407 H -1.846620 -1.454240 1.609620 H -0.093335 -1.732354 1.711708 H -1.077369 -2.648477 0.556897 O 1.498964 0.034739 -1.015463 N 2.378349 0.047623 0.048407 O 3.246130 0.849912 -0.066197 O 2.171999 -0.722849 0.949081 H 0.923988 -1.915244 -0.653186 H 0.114658 -1.014643 -1.958225 Rotational constants (GHz): 1.7599600 0.6874900 0.6075800 Vibrational harmonic frequencies (cm-1): i1926.0071 32.6615 67.7975 115.7947 138.3426 205.9757 225.5471 263.5954 293.3508 310.3367 341.4375 388.9713 421.9795 503.7955 553.1101 576.8884 668.8234 675.3419 720.5115 788.3406 822.4166 896.4419 901.5788 929.2527 943.4339 967.3212 991.9367 1048.8686 1067.5921 1079.4478 1102.9229 1130.7130 1179.5072 1191.3687 1209.5735 1271.5780 1295.6511 1343.1556 1378.4077 1406.5855 1428.3782 1466.7609 1484.1495 1494.0229 1503.6966 1654.3387 1760.3754 3079.0535 3118.0083 3154.6029 3164.0778 3173.3678 3176.5643 3183.4817 Zero-point correction (Hartree): 0.141910 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.cptuu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08116753 Electronic state : 2-A Cartesian coordinates (Angs): H 2.494211 -0.851573 0.849652 O 2.186710 0.054151 1.556681 O 1.967749 1.063221 0.630504 C 0.914593 0.686438 -0.260548 C 1.299421 -0.615904 -0.960293 C 2.230221 -1.507715 -0.287165 O 0.900569 -1.844910 -0.320637 H 2.982671 -2.173324 -0.695008 H 1.205106 -0.634229 -2.039240 C 0.835276 1.823975 -1.260081 C -0.370863 0.529331 0.546223 H 0.017284 1.650485 -1.956317 H 1.769461 1.897582 -1.814944 H 0.665276 2.762594 -0.735861 O -1.365274 0.163738 -0.419303 N -2.601439 -0.135503 0.124712 O -3.402816 -0.465644 -0.690575 O -2.721064 -0.023488 1.310364 H -0.269799 -0.250717 1.293925 H -0.633021 1.474409 1.019717 Rotational constants (GHz): 1.6010300 0.6048400 0.5740300 Vibrational harmonic frequencies (cm-1): i2004.4343 43.8874 57.1077 108.0013 131.7932 154.7212 233.1182 247.1669 250.0244 313.4104 337.4541 355.9452 417.9117 497.1673 536.9000 574.0152 650.4484 693.1149 758.1407 802.8563 820.0733 883.8359 903.7081 945.5467 957.1255 970.2459 997.4612 1036.2026 1075.8109 1087.3134 1101.7190 1137.9012 1186.9195 1222.3697 1226.6102 1273.9389 1295.9292 1330.5962 1370.7912 1411.3287 1430.7153 1459.2846 1494.0224 1499.9949 1518.6319 1574.7296 1766.4855 3077.8914 3107.5847 3156.0105 3166.1166 3169.3893 3183.6355 3188.3341 Zero-point correction (Hartree): 0.141683 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mmpdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08280201 Electronic state : 2-A Cartesian coordinates (Angs): H 2.867658 0.901784 0.069184 O 2.073428 1.761477 -0.043706 O 1.057211 1.076191 -0.683432 C 0.558167 0.035401 0.161895 C 1.701366 -0.930179 0.423745 C 3.054832 -0.427481 0.290881 O 2.533375 -1.190164 -0.724015 H 3.959638 -0.735492 0.803127 H 1.483450 -1.795917 1.039485 C 0.003901 0.573232 1.468715 C -0.471590 -0.670475 -0.712528 H 0.788265 1.098771 2.007561 H -0.377065 -0.240106 2.084321 H -0.803886 1.275902 1.269489 O -1.641952 0.123559 -0.921784 N -2.694301 -0.110076 -0.046703 O -2.578993 -0.993186 0.756176 O -3.610271 0.624702 -0.226161 H -0.056950 -0.804730 -1.709481 H -0.743435 -1.633287 -0.289650 Rotational constants (GHz): 2.1450600 0.5495800 0.5176700 Vibrational harmonic frequencies (cm-1): i1947.9075 47.2332 63.5416 101.8720 124.3133 205.5056 254.8587 261.6515 272.7137 312.5615 362.5170 389.7072 435.6726 505.2432 538.3132 571.7554 668.0297 686.7997 707.6928 792.1975 815.7129 888.3311 900.2353 912.3862 945.6592 957.9339 987.5917 1046.1968 1060.0948 1088.6265 1093.3741 1126.9985 1169.5195 1190.2978 1237.7089 1269.0487 1291.4987 1348.4741 1376.6941 1408.5033 1433.1828 1465.5899 1478.5831 1491.6870 1511.5977 1652.9157 1766.1509 3080.5754 3119.9973 3156.9674 3162.5698 3169.0674 3174.8283 3180.4163 Zero-point correction (Hartree): 0.141841 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mmtdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07558650 Electronic state : 2-A Cartesian coordinates (Angs): H -2.185660 0.002737 1.434784 O -1.220557 0.573201 1.800173 O -0.284444 0.055454 0.925286 C -0.602941 0.443125 -0.410822 C -1.962502 -0.149152 -0.742460 C -2.849629 -0.479704 0.354377 O -2.155315 -1.491201 -0.262356 H -3.933171 -0.496621 0.393361 H -2.350037 0.042742 -1.737722 C -0.642494 1.951130 -0.589629 C 0.486651 -0.222609 -1.296566 H -1.418886 2.385952 0.035127 H -0.855559 2.191693 -1.632288 H 0.320682 2.377039 -0.320179 O 1.451976 -0.976553 -0.571555 N 2.384127 -0.211712 0.115638 O 3.115585 -0.863306 0.784910 O 2.359294 0.974727 -0.054803 H 0.042066 -0.982051 -1.935872 H 0.984862 0.525177 -1.909318 Rotational constants (GHz): 1.7741100 0.6535100 0.6349500 Vibrational harmonic frequencies (cm-1): i1953.7469 26.3731 73.8483 103.1328 137.8983 205.2390 215.0900 264.0843 286.6502 302.2668 355.1770 399.6110 408.0210 508.4467 547.3909 573.7689 655.5462 676.8975 715.6632 791.1483 820.3940 882.3300 897.1680 926.1174 949.5449 967.0344 1001.5938 1045.1363 1065.4760 1090.0349 1109.2385 1129.4563 1175.6409 1191.5159 1237.4509 1245.4312 1296.1598 1345.9859 1382.8949 1407.2143 1434.3212 1468.7275 1488.4274 1492.5019 1502.9870 1652.7719 1774.3523 3075.1882 3107.7304 3150.5939 3157.8143 3161.7609 3173.3773 3180.1808 Zero-point correction (Hartree): 0.141777 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08340459 Electronic state : 2-A Cartesian coordinates (Angs): H -2.182436 1.370533 -0.469409 O -2.578643 0.403642 -1.026694 O -1.406438 -0.324281 -1.132508 C -0.908684 -0.650537 0.166662 C -0.627134 0.645384 0.903736 C -1.332650 1.836455 0.469205 O -0.023610 1.675135 0.096454 H -1.639843 2.705667 1.040257 H -0.230434 0.562149 1.908068 C -1.888247 -1.505131 0.956259 C 0.347868 -1.463624 -0.123489 H -2.841344 -0.989261 1.039194 H -1.501682 -1.701028 1.956185 H -2.048585 -2.454750 0.447061 O 1.351515 -0.742471 -0.838164 N 2.252176 -0.033796 -0.058349 O 2.161785 -0.133894 1.135322 O 3.031672 0.586118 -0.701369 H 0.757584 -1.876339 0.794634 H 0.084335 -2.269671 -0.806112 Rotational constants (GHz): 1.6422900 0.7488500 0.6666800 Vibrational harmonic frequencies (cm-1): i1959.8320 61.0078 77.3126 128.2643 159.2404 195.8964 204.7997 246.5020 277.5311 302.1306 354.1710 398.5008 421.1053 501.3827 546.4582 569.7659 662.7916 688.6192 701.7250 787.8348 817.3983 882.0197 892.8330 921.2483 943.5794 959.4786 1007.0814 1048.9561 1068.6385 1084.5067 1101.2658 1133.4031 1167.5582 1180.4772 1226.7792 1266.8967 1302.1356 1353.9720 1374.2407 1407.9685 1428.4554 1466.4897 1472.3044 1494.6766 1505.1755 1647.3490 1770.0181 3074.4930 3111.9480 3146.5755 3168.3143 3171.2031 3172.1489 3190.2330 Zero-point correction (Hartree): 0.141804 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mpmuu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08046353 Electronic state : 2-A Cartesian coordinates (Angs): H -2.706721 0.939501 -0.330625 O -1.826794 1.721856 -0.384042 O -1.036987 1.326900 0.681814 C -0.577235 -0.015864 0.476039 C -1.794059 -0.927781 0.338474 C -3.039177 -0.355924 -0.144731 O -2.303920 -1.142973 -0.997634 H -4.064254 -0.611181 0.098948 H -1.806525 -1.816883 0.957893 C 0.182003 -0.343480 1.747925 C 0.269126 -0.103398 -0.791385 H 0.586635 -1.351982 1.697911 H -0.489936 -0.264508 2.601178 H 0.997300 0.363684 1.890048 O 1.490988 0.630174 -0.655188 N 2.594806 -0.098188 -0.241748 O 2.473906 -1.283053 -0.099804 O 3.559271 0.578956 -0.084625 H 0.471829 -1.136834 -1.056131 H -0.247627 0.389327 -1.609077 Rotational constants (GHz): 1.9720400 0.5812800 0.5458700 Vibrational harmonic frequencies (cm-1): i2005.5407 46.5779 66.1900 100.9129 121.2638 193.4663 238.3645 290.6404 291.7749 323.7217 334.5366 422.5671 436.5099 470.6157 541.9163 578.8887 678.3265 692.9519 706.1228 788.2753 816.7789 874.2491 886.1859 917.0502 938.3469 955.1501 983.8229 1031.7943 1079.3339 1083.3686 1094.2044 1133.9950 1191.4384 1221.3390 1231.3460 1260.4890 1318.4828 1345.0567 1374.8172 1409.9027 1430.3431 1456.9709 1472.1091 1490.7392 1513.2348 1575.7801 1761.9150 3080.1200 3137.8272 3155.4751 3167.5992 3170.7131 3180.2688 3194.7886 Zero-point correction (Hartree): 0.141836 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mptuu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07976357 Electronic state : 2-A Cartesian coordinates (Angs): H 2.768562 0.217599 -0.524869 O 2.445968 -0.838591 -0.973749 O 1.744351 -1.373485 0.096564 C 0.589890 -0.556224 0.338221 C 1.091899 0.838305 0.721364 C 2.382421 1.269256 0.206856 O 1.241193 1.808091 -0.332300 H 3.142769 1.903796 0.648617 H 0.700667 1.253157 1.642258 C -0.086782 -1.221450 1.522235 C -0.275960 -0.558808 -0.937695 H -0.942874 -0.639474 1.857398 H 0.625710 -1.292409 2.342635 H -0.418948 -2.221770 1.254389 O -1.671791 -0.789045 -0.693803 N -2.342617 0.283422 -0.147586 O -3.509133 0.094972 -0.012908 O -1.692958 1.253539 0.136186 H -0.149973 0.348685 -1.519799 H 0.002562 -1.423847 -1.533326 Rotational constants (GHz): 1.7545200 0.6913300 0.6029400 Vibrational harmonic frequencies (cm-1): i2010.7942 64.5907 75.7126 115.6242 132.3343 199.8025 256.8425 267.1611 301.7156 324.4888 349.8759 380.7362 443.8081 499.3432 530.6084 576.6217 668.3372 695.8809 737.3647 774.8322 824.5335 875.8762 890.8626 930.7687 940.9430 966.2763 1006.9553 1034.3069 1076.4750 1079.6618 1094.7344 1138.9537 1169.0289 1231.1843 1233.0687 1257.0423 1322.9594 1340.6032 1377.6429 1411.4400 1428.8722 1457.5392 1484.5683 1493.6521 1504.5764 1575.1631 1757.4453 3083.9243 3130.4272 3160.2139 3167.3174 3171.8076 3183.9871 3191.4269 Zero-point correction (Hartree): 0.142135 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.mtmdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08258331 Electronic state : 2-A Cartesian coordinates (Angs): H -2.914432 -0.535366 -0.721241 O -2.177583 -1.418050 -0.964724 O -0.969620 -0.745329 -0.948803 C -0.719236 -0.227614 0.358725 C -1.824492 0.765523 0.679746 C -3.087211 0.616149 -0.017058 O -2.219004 1.595985 -0.428220 H -4.090410 0.868245 0.308460 H -1.770087 1.271366 1.637537 C -0.658184 -1.315801 1.417119 C 0.579130 0.548028 0.209550 H -1.618921 -1.819759 1.485388 H -0.415742 -0.879960 2.386728 H 0.107484 -2.042102 1.156873 O 1.619072 -0.415008 0.012338 N 2.875664 0.141766 -0.135393 O 2.960158 1.335818 -0.067443 O 3.728812 -0.667502 -0.310523 H 0.518768 1.215676 -0.647983 H 0.778970 1.124524 1.112481 Rotational constants (GHz): 2.0160300 0.5203800 0.4756400 Vibrational harmonic frequencies (cm-1): i1944.9120 52.1022 54.2948 89.7580 145.3637 177.0520 198.8431 231.0068 263.1996 300.6408 320.3989 358.2516 401.2444 505.0709 543.5554 572.6084 646.4891 690.1268 771.7136 801.1987 820.4324 891.3748 899.5817 943.4186 954.8525 971.6500 989.2654 1044.2174 1057.1408 1089.9381 1104.6747 1126.1730 1172.4925 1188.3730 1236.4217 1267.6178 1287.6680 1323.9093 1374.3111 1407.8150 1436.3886 1466.2678 1491.0720 1500.1726 1510.3800 1652.5104 1764.1927 3079.8346 3092.4814 3154.3682 3156.1173 3163.7244 3175.8527 3178.5233 Zero-point correction (Hartree): 0.141465 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmpuu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07580017 Electronic state : 2-A Cartesian coordinates (Angs): H 1.886644 -1.520413 0.453056 O 2.065668 -0.696898 1.298504 O 2.176146 0.445833 0.524901 C 0.922169 0.678977 -0.134768 C 0.649269 -0.525075 -1.036398 C 1.266030 -1.799151 -0.696954 O -0.085313 -1.659330 -0.529668 H 1.669148 -2.576359 -1.336629 H 0.411938 -0.291529 -2.066907 C 1.192750 1.895602 -1.004757 C -0.139251 1.022953 0.938008 H 0.285837 2.161241 -1.544466 H 1.990632 1.682198 -1.713967 H 1.497945 2.734242 -0.380650 O -1.221044 0.112617 1.133589 N -2.125196 0.078167 0.098539 O -3.040306 -0.652972 0.287468 O -1.896950 0.776017 -0.857554 H 0.351429 1.009395 1.907244 H -0.548606 2.012090 0.743847 Rotational constants (GHz): 1.5252500 0.8039300 0.7160500 Vibrational harmonic frequencies (cm-1): i2025.1358 26.9239 91.1839 127.8196 138.1643 199.9014 261.4913 277.7527 303.4027 335.7369 338.9183 371.7791 439.7637 495.8497 539.9185 569.4644 676.2453 688.2273 725.5891 781.8705 823.4416 882.1741 901.4012 929.0243 946.4052 971.6806 994.3805 1038.5522 1077.0654 1087.7724 1107.3942 1143.4967 1192.5278 1215.0913 1233.2704 1261.2215 1332.7208 1348.4410 1380.1707 1409.6525 1431.5398 1465.3946 1483.2780 1496.1544 1504.1675 1579.7708 1759.4470 3075.5922 3110.4167 3154.5835 3164.6035 3168.4508 3177.1533 3184.3815 Zero-point correction (Hartree): 0.142205 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08261321 Electronic state : 2-A Cartesian coordinates (Angs): H -2.991319 -0.097626 0.304682 O -2.703377 -1.234831 0.157989 O -1.596678 -1.108409 -0.660175 C -0.542376 -0.405048 0.018601 C -1.073652 0.969405 0.385275 C -2.510053 1.152912 0.459221 O -1.849465 1.588771 -0.661083 H -3.091888 1.842503 1.060901 H -0.393724 1.631670 0.904739 C -0.074476 -1.154730 1.251918 C 0.516499 -0.317839 -1.098998 H -0.924055 -1.315754 1.911100 H 0.679663 -0.581444 1.790791 H 0.346717 -2.117463 0.970842 O 1.836854 -0.698608 -0.698512 N 2.520150 0.247826 0.036921 O 3.615399 -0.094480 0.343869 O 1.950551 1.277193 0.282043 H 0.277332 -1.067688 -1.849451 H 0.534304 0.665727 -1.561204 Rotational constants (GHz): 1.9540600 0.6158200 0.5481300 Vibrational harmonic frequencies (cm-1): i1926.5015 44.8166 69.7980 107.0320 142.6951 202.1703 242.7306 275.1035 294.4429 312.5090 331.3429 390.5188 406.9630 503.9825 544.5235 576.3062 666.6973 679.1969 730.0289 787.6944 822.9637 881.0551 892.6077 918.6409 940.6960 970.4352 1009.4343 1049.3746 1059.6919 1082.6615 1109.3018 1133.2014 1155.0292 1181.4034 1229.0078 1269.6735 1300.6592 1344.8843 1378.3299 1405.8511 1432.2252 1466.3216 1485.7749 1494.3518 1504.9842 1648.8322 1762.2523 3079.7894 3117.3006 3154.1608 3168.0702 3172.2257 3174.9876 3202.2473 Zero-point correction (Hartree): 0.141946 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pmtuu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.07935519 Electronic state : 2-A Cartesian coordinates (Angs): H -1.850876 -1.415029 -0.726208 O -0.702740 -1.469440 -0.986308 O -0.421810 -0.149921 -1.302183 C -0.683203 0.685913 -0.168395 C -2.141632 0.515815 0.245821 C -2.816720 -0.727680 -0.084306 O -2.434648 -0.513144 1.217825 H -3.855859 -0.910719 -0.333091 H -2.714437 1.424733 0.388435 C -0.445807 2.095949 -0.677279 C 0.235638 0.316125 0.992443 H -0.559060 2.809164 0.138447 H -1.164526 2.333057 -1.460128 H 0.559566 2.182565 -1.080377 O 1.579049 0.701348 0.698372 N 2.402380 -0.300323 0.175343 O 3.430169 0.135588 -0.236093 O 2.016748 -1.427230 0.221336 H -0.032436 0.888439 1.879208 H 0.177166 -0.744296 1.213015 Rotational constants (GHz): 1.8151100 0.6566200 0.6013500 Vibrational harmonic frequencies (cm-1): i1995.0496 41.4437 53.7115 92.3433 129.0353 165.2584 234.4200 272.8638 283.1172 327.9684 339.0671 398.6527 445.7316 471.9858 540.4852 579.1876 671.8892 687.3273 706.0469 794.5455 812.3852 873.8657 886.6985 908.9766 948.2691 953.1976 986.4983 1031.0794 1074.9651 1082.2112 1090.8969 1134.1543 1195.7469 1220.3689 1231.8907 1259.6354 1316.9524 1338.8021 1377.1984 1409.8175 1428.7424 1456.5934 1475.8993 1490.5309 1504.1199 1574.9269 1777.1870 3078.6513 3115.4679 3152.6418 3167.7700 3175.7280 3179.8456 3196.4668 Zero-point correction (Hartree): 0.141573 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.pptdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08135777 Electronic state : 2-A Cartesian coordinates (Angs): H -2.334447 -0.282345 1.329859 O -1.394639 0.172262 1.877350 O -0.404141 -0.145601 0.965470 C -0.644762 0.528194 -0.270583 C -1.971044 0.031648 -0.817093 C -2.927019 -0.511290 0.129495 O -2.196015 -1.379766 -0.640567 H -4.010801 -0.518525 0.091932 H -2.295970 0.432937 -1.770906 C -0.659170 2.038623 -0.114439 C 0.476385 0.035847 -1.177604 H -1.436582 2.333102 0.585882 H -0.850921 2.512279 -1.077729 H 0.304339 2.379355 0.257582 O 1.739997 0.533371 -0.741352 N 2.497325 -0.334476 0.056875 O 3.430840 0.213234 0.547396 O 2.157003 -1.474560 0.127129 H 0.484887 -1.050111 -1.218148 H 0.347521 0.444974 -2.178658 Rotational constants (GHz): 1.8128000 0.6077000 0.5945400 Vibrational harmonic frequencies (cm-1): i1957.7075 44.7536 59.5853 77.2313 136.3623 187.3318 198.0637 260.2261 283.5956 298.0757 348.5909 391.7074 434.0271 505.3138 536.1130 571.7475 656.8357 679.7702 706.8746 793.8577 812.0093 888.4312 892.6421 912.4065 949.6353 959.9469 984.4869 1046.5626 1057.3020 1085.7029 1094.1968 1128.4178 1171.4313 1197.3781 1235.9449 1266.5341 1290.4392 1341.7672 1378.6033 1406.1711 1429.8839 1465.3139 1479.1281 1492.8248 1504.7090 1654.0190 1783.1745 3077.8430 3107.8665 3152.9826 3161.8978 3173.4726 3174.8888 3175.4036 Zero-point correction (Hartree): 0.141482 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptmdd ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -700.11850891 E(CCSD/Aug-CC-pVTZ) (Hartree): -699.99334016 T1 diagnostic: 0.023394 E(MP2/Aug-CC-pVTZ) (Hartree): -699.97069989 E(MP3/Aug-CC-pVTZ) (Hartree): -699.96752374 E(PMP2/Aug-CC-pVTZ) (Hartree): -699.98298536 E(PMP3/Aug-CC-pVTZ) (Hartree): -699.97601196 E(PUHF/Aug-CC-pVTZ) (Hartree): -697.48196221 E(UHF/Aug-CC-pVTZ) (Hartree): -697.46706600 E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08411916 Electronic state : 2-A Cartesian coordinates (Angs): H -3.109813 0.202335 -0.178047 O -2.937479 -0.935654 -0.453534 O -1.631698 -0.886690 -0.907493 C -0.761955 -0.477087 0.149799 C -1.178512 0.915697 0.586660 C -2.542802 1.326183 0.314677 O -1.542305 1.784878 -0.503315 H -3.180804 2.019870 0.851154 H -0.593652 1.380383 1.371381 C -0.777619 -1.442703 1.319783 C 0.582745 -0.432662 -0.569464 H -1.782427 -1.510698 1.729516 H -0.094830 -1.104514 2.097447 H -0.466858 -2.430791 0.983156 O 1.524375 0.007944 0.416343 N 2.822776 0.120712 -0.053440 O 3.019742 -0.175405 -1.195863 O 3.584933 0.506594 0.774198 H 0.851334 -1.422851 -0.933331 H 0.545925 0.271369 -1.398613 Rotational constants (GHz): 1.9366700 0.5288100 0.4968800 Vibrational harmonic frequencies (cm-1): i1940.1360 48.7421 53.7771 116.3024 133.1710 156.5050 200.9316 228.1763 265.6174 298.5428 328.4219 346.2247 400.4840 502.5078 557.1896 574.7503 633.4764 688.3243 775.0640 791.1254 820.1426 892.3002 899.3108 948.5146 958.6689 968.7046 1007.1759 1048.2985 1069.9114 1072.2479 1113.8478 1130.4331 1176.1251 1185.6096 1215.2078 1276.0456 1291.1124 1319.2042 1371.2334 1407.9995 1431.2873 1466.2130 1494.8633 1498.7653 1521.9405 1650.8574 1768.5815 3080.2937 3100.3848 3156.2189 3163.3495 3166.5710 3170.2853 3185.7435 Zero-point correction (Hartree): 0.141535 TS.isoprene1NO3-34epoxy-2-OO.1-5Hshift.ptpuu ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -701.08030565 Electronic state : 2-A Cartesian coordinates (Angs): H 2.323711 -0.533617 1.299622 O 1.352708 -0.145826 1.845925 O 1.053418 0.988842 1.111524 C 0.801493 0.630564 -0.251530 C 2.050275 -0.049208 -0.810871 C 2.934166 -0.738383 0.113684 O 2.122110 -1.488070 -0.702153 H 4.010927 -0.861656 0.087117 H 2.433860 0.337598 -1.747760 C 0.566183 1.954850 -0.955372 C -0.378027 -0.325716 -0.360329 H 0.291550 1.778525 -1.994787 H 1.474172 2.555027 -0.924212 H -0.236268 2.499271 -0.465662 O -1.536864 0.430858 0.007462 N -2.708300 -0.301060 0.011433 O -2.640970 -1.452599 -0.313384 O -3.657246 0.336444 0.341378 H -0.477462 -0.687289 -1.383741 H -0.252175 -1.170268 0.309890 Rotational constants (GHz): 1.7589100 0.5619800 0.5310400 Vibrational harmonic frequencies (cm-1): i2003.5722 50.9527 53.1081 96.6351 131.2215 169.4198 226.3179 238.7791 265.3649 321.6526 327.9606 352.6632 431.1970 480.2994 548.5007 579.8222 650.0485 692.7319 752.4783 819.7155 825.6478 880.2649 892.1541 940.7446 954.6950 968.1569 987.7896 1031.7965 1078.1132 1084.6789 1102.8454 1136.3745 1188.9550 1221.9399 1232.5556 1262.4640 1303.3401 1330.4198 1373.9294 1413.2774 1435.7100 1456.8814 1488.9877 1498.4765 1510.0558 1577.5516 1762.3612 3079.3677 3102.2020 3153.0567 3167.5805 3178.1719 3179.4895 3180.6490 Zero-point correction (Hartree): 0.141633 ################################################################################# syn-1-NO3-isoprene-2,3-epoxide-4-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-oxy.ptttt 2.684e+43 1.06 1.06 4.472e+42 16.6 isoprene1NO3-23epoxy-4-oxy.ptptm 3.716e+42 0.00 0.00 3.716e+42 13.8 isoprene1NO3-23epoxy-4-oxy.ptptt 8.593e+42 0.53 0.53 3.523e+42 13.1 isoprene1NO3-23epoxy-4-oxy.ptttm 1.035e+43 0.79 0.79 2.722e+42 10.1 isoprene1NO3-23epoxy-4-oxy.pmptt 7.996e+42 0.79 0.79 2.115e+42 7.84 isoprene1NO3-23epoxy-4-oxy.pmptp 6.069e+42 0.67 0.67 1.953e+42 7.25 isoprene1NO3-23epoxy-4-oxy.pmmtm 2.467e+43 1.53 1.53 1.850e+42 6.86 isoprene1NO3-23epoxy-4-oxy.ptptp 4.963e+42 0.83 0.83 1.231e+42 4.57 isoprene1NO3-23epoxy-4-oxy.ppttt 2.106e+43 1.70 1.70 1.185e+42 4.39 isoprene1NO3-23epoxy-4-oxy.ppmtp 1.642e+43 1.72 1.72 9.052e+41 3.36 isoprene1NO3-23epoxy-4-oxy.ppttm 1.591e+43 1.75 1.75 8.224e+41 3.05 isoprene1NO3-23epoxy-4-oxy.pmttt 2.617e+43 2.19 2.19 6.493e+41 2.41 isoprene1NO3-23epoxy-4-oxy.ppptm 1.064e+43 1.72 1.72 5.817e+41 2.16 isoprene1NO3-23epoxy-4-oxy.pmmtt 6.940e+42 1.80 1.80 3.316e+41 1.23 isoprene1NO3-23epoxy-4-oxy.ppmtt 1.319e+43 2.32 2.32 2.605e+41 0.966 isoprene1NO3-23epoxy-4-oxy.ppptt 1.284e+43 2.35 2.35 2.425e+41 0.899 isoprene1NO3-23epoxy-4-oxy.ppmtm 4.983e+42 1.85 1.85 2.205e+41 0.818 isoprene1NO3-23epoxy-4-oxy.pmmtp 3.023e+42 1.67 1.67 1.803e+41 0.669 Total 2.696e+43 100 isoprene1NO3-23epoxy-4-oxy.pmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96488918 Electronic state : 2-A Cartesian coordinates (Angs): C 1.677789 -1.442317 -0.686682 C 1.654940 0.069975 -0.735457 C 0.809701 0.942249 0.096543 O 2.198450 0.753446 0.371946 C 0.469125 2.327350 -0.383859 C -0.114267 0.315927 1.124684 O -0.965097 -0.702866 0.563747 N -2.091139 -0.246648 -0.090815 O -2.316315 0.931828 -0.069621 O -2.717134 -1.118595 -0.604820 O 1.437280 -2.017473 0.524474 H 1.009156 -1.868627 -1.447777 H 2.687307 -1.786173 -0.972885 H 1.950880 0.471492 -1.702854 H -0.486010 2.338762 -0.903872 H 1.250680 2.688016 -1.049426 H 0.399645 3.006923 0.466640 H 0.472472 -0.238399 1.849560 H -0.727363 1.064706 1.619136 Rotational constants (GHz): 1.6327400 0.9298800 0.6912900 Vibrational harmonic frequencies (cm-1): 8.6619 62.5480 99.8409 116.3082 177.3537 180.1168 231.4442 266.8083 296.0750 344.3147 384.7264 443.0721 512.1113 618.5680 659.6756 695.5181 703.5507 787.1987 822.1015 827.8495 926.0644 954.9773 962.4626 973.1602 1048.0880 1063.6087 1100.5214 1118.7075 1148.4082 1219.2816 1265.7419 1319.4017 1345.5191 1364.8244 1380.8173 1391.3755 1420.9081 1425.0053 1478.7443 1482.9656 1496.5840 1529.7302 1756.7288 2952.6790 3010.1301 3071.3284 3117.8368 3126.7180 3142.8896 3168.9798 3192.5232 Zero-point correction (Hartree): 0.141690 isoprene1NO3-23epoxy-4-oxy.pmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96494308 Electronic state : 2-A Cartesian coordinates (Angs): C -0.542472 1.986506 0.054618 C -1.403135 0.837929 -0.414995 C -1.266961 -0.546258 0.065319 O -2.303180 0.313624 0.543603 C -1.765864 -1.680298 -0.788462 C -0.227950 -0.924801 1.108070 O 1.008724 -0.199145 1.047472 N 1.798900 -0.501645 -0.051631 O 2.825905 0.091398 -0.066389 O 1.367692 -1.305194 -0.831352 O 0.625114 2.124610 -0.641952 H -1.085310 2.936182 -0.091467 H -0.349446 1.931578 1.132862 H -1.817781 0.958456 -1.412332 H -0.949638 -2.108397 -1.366250 H -2.542182 -1.324913 -1.462474 H -2.193477 -2.460602 -0.156697 H -0.596126 -0.671018 2.099828 H -0.014094 -1.990591 1.059583 Rotational constants (GHz): 1.5994600 1.0335000 0.7767700 Vibrational harmonic frequencies (cm-1): 52.4899 81.6796 98.5426 113.7369 162.0891 211.9070 238.8801 274.2357 325.2167 359.7724 407.5493 436.4069 475.7666 545.7903 642.6521 669.7400 713.1530 778.1906 819.3893 850.1368 923.9336 966.1384 972.2401 1011.8661 1075.6604 1080.4975 1093.0783 1126.0631 1152.6620 1196.9033 1262.9709 1315.8880 1327.1831 1367.1324 1382.2766 1399.2199 1416.8479 1430.9553 1483.2463 1489.6745 1496.4085 1531.7606 1770.8877 2960.1636 3034.4347 3069.1229 3107.0616 3136.8920 3141.6584 3163.2344 3170.0175 Zero-point correction (Hartree): 0.141960 isoprene1NO3-23epoxy-4-oxy.pmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96463895 Electronic state : 2-A Cartesian coordinates (Angs): C 1.288027 -1.451541 -0.002502 C 1.432268 -0.005480 -0.416855 C 0.630710 1.125211 0.085856 O 1.946852 0.874536 0.568010 C 0.506324 2.378791 -0.737979 C -0.465891 0.912680 1.116433 O -1.157337 -0.342658 1.006501 N -1.938326 -0.464339 -0.126107 O -2.059797 0.503972 -0.822745 O -2.399609 -1.553133 -0.262490 O 2.371282 -2.207758 -0.354978 H 1.078082 -1.548466 1.069280 H 0.433330 -1.929211 -0.514112 H 1.880142 0.113563 -1.400086 H -0.412673 2.365165 -1.320249 H 1.359716 2.469770 -1.406002 H 0.490547 3.251781 -0.083482 H -0.028768 0.848260 2.110234 H -1.191841 1.721867 1.083061 Rotational constants (GHz): 1.4034700 0.9718100 0.6863300 Vibrational harmonic frequencies (cm-1): 31.1744 63.0592 107.1947 115.2692 165.3570 197.5089 243.7667 262.7302 318.0361 331.4188 416.1294 446.2039 476.9694 534.5604 667.4516 688.7872 714.5183 796.7583 824.5382 870.4237 929.6032 958.8648 970.5792 1007.7289 1072.3303 1081.0872 1109.1289 1131.0046 1138.9314 1190.9716 1266.7803 1312.9184 1321.1690 1359.6388 1374.6874 1383.7093 1415.8451 1429.5945 1483.6751 1489.2711 1495.6145 1526.9288 1758.7249 2951.0426 3039.8502 3069.3896 3111.5328 3138.3577 3141.9312 3168.7322 3169.9311 Zero-point correction (Hartree): 0.141865 isoprene1NO3-23epoxy-4-oxy.pmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96634607 Electronic state : 2-A Cartesian coordinates (Angs): C 1.386665 1.641252 -0.456273 C 1.567452 0.165577 -0.748118 C 0.902980 -0.884870 0.034915 O 0.439419 -0.541507 -1.258558 C 1.521788 -2.247274 0.170630 C -0.028789 -0.528852 1.182689 O -0.934040 0.512730 0.835573 N -1.952358 0.108954 -0.028547 O -2.161681 -1.062116 -0.131209 O -2.510830 1.028209 -0.535838 O 1.628907 2.006845 0.839091 H 2.037737 2.254175 -1.097381 H 0.364108 1.958308 -0.710887 H 2.499629 -0.109213 -1.232255 H 2.054667 -2.333864 1.118311 H 2.219333 -2.430762 -0.643325 H 0.741572 -3.008605 0.141610 H -0.579708 -1.407269 1.512397 H 0.534402 -0.113737 2.015834 Rotational constants (GHz): 1.5048800 1.0328200 0.7832100 Vibrational harmonic frequencies (cm-1): 30.4974 75.0882 86.3420 118.6071 153.4899 203.8853 241.6775 269.7622 337.4319 354.1999 411.0250 457.3655 495.3327 556.0070 619.1669 666.0279 697.8475 774.1687 819.2403 841.1594 917.5593 958.8369 966.0157 998.5178 1059.8848 1094.8071 1104.5510 1130.8992 1155.6612 1182.7706 1257.4870 1312.2646 1347.0057 1364.4926 1385.8506 1406.0642 1418.3468 1429.4778 1480.1573 1487.0902 1496.7432 1534.8848 1775.4354 2980.5382 3004.3074 3064.6497 3108.9780 3132.9329 3144.6362 3159.7791 3161.7338 Zero-point correction (Hartree): 0.141772 isoprene1NO3-23epoxy-4-oxy.pmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96572688 Electronic state : 2-A Cartesian coordinates (Angs): C -1.608050 -1.288276 0.244074 C -1.548885 0.116253 -0.327925 C -0.588999 1.160959 0.056199 O -0.438592 0.446095 -1.156673 C -0.937208 2.617114 -0.074710 C 0.479222 0.886785 1.097666 O 1.013873 -0.425891 0.975189 N 1.916010 -0.575977 -0.085139 O 2.406364 0.411954 -0.538163 O 2.096081 -1.716366 -0.366879 O -2.791707 -1.921301 0.004513 H -0.782412 -1.903037 -0.145724 H -1.456631 -1.304655 1.335892 H -2.507233 0.444399 -0.721016 H -1.261450 3.024770 0.883655 H -1.736248 2.749595 -0.800296 H -0.064091 3.177551 -0.410481 H 1.276294 1.625220 1.037119 H 0.055078 0.905064 2.101107 Rotational constants (GHz): 1.4339500 0.9709700 0.6885400 Vibrational harmonic frequencies (cm-1): 34.5963 70.8610 73.6403 120.3556 163.7052 182.3601 236.5880 269.1809 329.7545 342.6488 413.9521 449.7599 488.3257 513.6813 553.7017 666.1487 692.4350 755.9285 815.8806 886.0285 911.5529 945.3087 989.6080 1029.6959 1078.3332 1097.1995 1101.4587 1121.2174 1155.3657 1190.5548 1257.5304 1307.8043 1317.1454 1352.2379 1385.5685 1391.6850 1416.6477 1430.3396 1480.7727 1491.1447 1496.2464 1536.0617 1782.0727 2967.1070 2995.0521 3065.1450 3101.3967 3132.1970 3142.0429 3151.2041 3161.1087 Zero-point correction (Hartree): 0.141338 isoprene1NO3-23epoxy-4-oxy.pmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96299950 Electronic state : 2-A Cartesian coordinates (Angs): C -1.393432 1.568824 -0.241807 C -1.831566 0.133151 -0.033828 C -0.995175 -1.076574 0.002412 O -1.486064 -0.496713 1.196167 C -1.605883 -2.406772 -0.361735 C 0.503990 -1.097272 -0.156921 O 1.015542 0.221609 0.043045 N 2.396083 0.306860 0.007505 O 3.005681 -0.703688 -0.196397 O 2.798337 1.411845 0.186208 O -2.442348 2.442085 -0.280290 H -0.683615 1.883853 0.533421 H -0.844511 1.698296 -1.188295 H -2.868632 -0.016471 -0.325175 H -1.475714 -2.618949 -1.422690 H -2.668322 -2.394961 -0.130854 H -1.138861 -3.209221 0.210899 H 0.934865 -1.771141 0.583910 H 0.775413 -1.448671 -1.152324 Rotational constants (GHz): 1.5017100 0.7637100 0.5425800 Vibrational harmonic frequencies (cm-1): 37.5223 45.9993 68.3059 98.5952 147.5961 173.5298 194.8918 243.7742 270.7012 316.5264 372.3146 429.1133 485.4741 489.5585 532.7533 643.3249 732.1031 801.4468 820.0104 890.2235 949.2390 957.5759 990.2223 1012.2188 1077.4661 1097.5890 1117.5515 1128.0426 1147.9318 1183.9509 1252.2084 1300.3494 1317.1442 1356.4852 1377.8800 1391.2656 1417.6194 1442.4301 1483.4109 1495.8930 1508.7018 1539.3769 1765.7310 2975.3916 3026.8475 3067.0150 3084.3312 3130.9602 3132.7913 3138.2198 3163.7603 Zero-point correction (Hartree): 0.140844 isoprene1NO3-23epoxy-4-oxy.ppmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96442856 Electronic state : 2-A Cartesian coordinates (Angs): C 2.996234 -0.376170 -0.092620 C 2.006559 0.754542 0.058545 C 0.553066 0.666870 -0.164279 O 1.106139 0.691961 1.143841 C -0.194711 1.911601 -0.565191 C -0.071384 -0.651854 -0.590042 O -1.465713 -0.525707 -0.912924 N -2.295266 -0.367984 0.183077 O -3.444179 -0.260664 -0.112069 O -1.782666 -0.350403 1.264944 O 2.495205 -1.641874 -0.070882 H 3.624284 -0.228092 -0.983277 H 3.704135 -0.336024 0.755979 H 2.463676 1.731369 -0.090747 H -0.380951 1.923173 -1.638583 H 0.383625 2.790802 -0.290808 H -1.154286 1.966116 -0.051883 H 0.341631 -0.998318 -1.535515 H 0.075871 -1.409575 0.171531 Rotational constants (GHz): 2.2950500 0.6846500 0.6261500 Vibrational harmonic frequencies (cm-1): 55.3287 69.5263 77.3523 107.5203 162.0649 199.4737 248.2703 265.5853 310.7782 350.8095 387.1103 450.1240 463.3007 638.5844 675.8395 706.8797 714.5283 762.7838 821.7399 824.4856 922.3520 945.3141 972.8117 982.7092 1048.9597 1075.2454 1094.3344 1139.6759 1140.9575 1215.5201 1279.6645 1316.8865 1333.7961 1362.6093 1373.0051 1387.7121 1414.9642 1425.4445 1470.4853 1476.5132 1503.0253 1532.0831 1761.9588 2938.3167 3000.4596 3075.1238 3113.3910 3115.9885 3145.2744 3161.6083 3192.6647 Zero-point correction (Hartree): 0.141727 isoprene1NO3-23epoxy-4-oxy.ppmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96464763 Electronic state : 2-A Cartesian coordinates (Angs): C -2.005072 -1.255322 -0.291662 C -1.714808 0.184928 -0.637508 C -0.665483 0.974806 0.025518 O -0.469455 0.421352 -1.270922 C -0.753801 2.475649 0.056301 C 0.203659 0.363506 1.101612 O 1.583743 0.505996 0.739432 N 2.104058 -0.543467 -0.015271 O 3.161732 -0.283485 -0.488623 O 1.477404 -1.561509 -0.072803 O -2.850493 -1.411217 0.768894 H -2.501192 -1.752571 -1.143359 H -1.076978 -1.826375 -0.151052 H -2.549443 0.742564 -1.052865 H -1.234748 2.812179 0.974706 H -1.325473 2.835465 -0.796323 H 0.247241 2.905981 0.011109 H 0.118049 0.934160 2.024014 H -0.016275 -0.677640 1.307284 Rotational constants (GHz): 1.6843000 0.8127000 0.6602200 Vibrational harmonic frequencies (cm-1): 31.8116 41.7188 68.1816 98.2329 143.0240 219.9522 239.8606 266.1294 289.0513 395.3364 436.3918 444.0931 502.1090 525.2673 644.2068 681.8472 697.4977 765.2727 815.6837 863.1334 915.8295 960.6458 969.4672 1016.8962 1070.3702 1072.8607 1087.9952 1120.7383 1154.5057 1195.9366 1264.4690 1318.6259 1322.8903 1361.2165 1383.2901 1400.5677 1419.0055 1429.6887 1481.2943 1497.0980 1497.2487 1536.4699 1772.3099 2955.8869 3014.4369 3067.1122 3125.6961 3136.9785 3142.7491 3159.5808 3195.4126 Zero-point correction (Hartree): 0.141739 isoprene1NO3-23epoxy-4-oxy.ppmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96321653 Electronic state : 2-A Cartesian coordinates (Angs): C -2.128413 -0.966871 0.407365 C -1.740673 0.334694 -0.252912 C -0.525036 1.096511 0.073238 O -0.601191 0.295439 -1.097010 C -0.454693 2.577395 -0.179787 C 0.446644 0.576057 1.109538 O 1.758159 0.498757 0.537973 N 2.062580 -0.719988 -0.070665 O 1.352154 -1.655512 0.155665 O 3.049472 -0.664621 -0.728008 O -3.208602 -1.576775 -0.165832 H -1.279410 -1.665889 0.415907 H -2.397326 -0.811970 1.466763 H -2.582352 0.888189 -0.660310 H -0.735831 3.135621 0.713395 H -1.122842 2.849535 -0.993744 H 0.562751 2.856566 -0.455888 H 0.558110 1.292260 1.921470 H 0.171936 -0.389426 1.520098 Rotational constants (GHz): 1.6425500 0.7966400 0.6172600 Vibrational harmonic frequencies (cm-1): 29.3541 65.5654 80.2632 89.6859 163.4034 197.7760 241.2717 245.4265 288.2048 363.7573 414.0706 436.0969 451.9631 533.9035 565.7238 680.9382 689.4719 764.6938 814.4201 889.4534 911.7689 944.2708 961.2404 1021.2107 1072.4429 1084.3105 1110.1071 1128.4595 1139.8024 1183.3717 1270.8467 1315.3006 1324.0760 1370.3596 1379.7829 1386.9910 1418.2092 1429.1402 1480.8001 1494.5602 1496.8358 1535.3163 1775.5198 2953.4264 3008.5568 3066.2459 3119.7339 3135.2534 3143.6123 3159.9217 3186.0098 Zero-point correction (Hartree): 0.141276 isoprene1NO3-23epoxy-4-oxy.ppptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96464894 Electronic state : 2-A Cartesian coordinates (Angs): C -2.983757 -0.457939 0.448535 C -2.051805 0.713858 0.244325 C -0.608731 0.656195 -0.037632 O -1.561723 0.951624 -1.058184 C 0.250854 1.823359 0.371826 C 0.083488 -0.682834 -0.187714 O 1.379065 -0.533692 -0.793236 N 2.438000 -0.352204 0.078456 O 2.222793 -0.423396 1.256301 O 3.467597 -0.148957 -0.481967 O -2.598897 -1.661059 -0.057194 H -3.251361 -0.556135 1.510773 H -3.940368 -0.231411 -0.058067 H -2.400495 1.607611 0.759478 H 0.684871 1.657786 1.356666 H -0.353146 2.727595 0.392979 H 1.058399 1.971958 -0.345253 H 0.183955 -1.199523 0.762862 H -0.458836 -1.304446 -0.890425 Rotational constants (GHz): 2.3376600 0.6342400 0.5768300 Vibrational harmonic frequencies (cm-1): 25.9020 65.9594 79.7069 106.2613 165.9219 206.7315 258.3065 270.3555 291.9568 317.6980 425.1283 455.7867 471.1178 638.7430 670.8315 692.4974 727.7655 755.5228 814.2222 819.4446 924.4535 944.1502 967.5091 976.0819 1051.8618 1072.5089 1094.8209 1135.1464 1142.5078 1215.8410 1279.1412 1324.6200 1335.7575 1363.5109 1372.7517 1387.6325 1413.9798 1425.9803 1474.3733 1485.3717 1504.2646 1535.4575 1758.8691 2936.7894 3002.2156 3075.3574 3111.4532 3133.8819 3147.1159 3163.9590 3202.7525 Zero-point correction (Hartree): 0.141748 isoprene1NO3-23epoxy-4-oxy.ppptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96361168 Electronic state : 2-A Cartesian coordinates (Angs): C -2.786539 -0.768053 0.259650 C -1.973745 0.493894 0.086033 C -0.508547 0.534587 -0.032643 O -1.347776 0.690540 -1.170264 C 0.241088 1.771766 0.380701 C 0.253683 -0.766946 0.013409 O 1.499643 -0.669002 -0.694380 N 2.605288 -0.325431 0.069949 O 2.462762 -0.217791 1.255385 O 3.588219 -0.185592 -0.583026 O -4.136497 -0.564414 0.196876 H -2.486929 -1.544458 -0.455981 H -2.617273 -1.199993 1.262697 H -2.463392 1.375874 0.490124 H 0.592502 1.688453 1.407958 H -0.410686 2.637634 0.289916 H 1.103413 1.927713 -0.268638 H 0.438899 -1.087521 1.035587 H -0.280000 -1.541100 -0.530928 Rotational constants (GHz): 2.9236500 0.5203300 0.5022700 Vibrational harmonic frequencies (cm-1): 34.4906 55.4508 68.0842 106.3326 138.9385 205.0532 266.3366 275.7131 281.6853 353.7192 421.2614 430.0165 484.5357 539.6391 658.1763 690.4495 700.5548 765.1670 815.8221 873.9354 921.0511 953.2790 967.5339 1018.8690 1071.8971 1084.0228 1113.1649 1129.1023 1140.9903 1181.8375 1283.4748 1314.2763 1334.9757 1358.3730 1378.8709 1381.9218 1419.3870 1426.0422 1473.1755 1484.8803 1505.5225 1536.3365 1765.4633 2946.9752 3027.2586 3071.8796 3121.6086 3141.2405 3142.8859 3164.3114 3179.2716 Zero-point correction (Hartree): 0.141714 isoprene1NO3-23epoxy-4-oxy.ppttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96428750 Electronic state : 2-A Cartesian coordinates (Angs): C 2.802305 -1.019258 -0.180362 C 2.270385 0.390967 -0.046819 C 0.869783 0.837794 -0.129386 O 1.548522 0.722859 1.117552 C 0.574648 2.249441 -0.564055 C -0.229435 -0.162943 -0.363732 O -1.414361 0.433287 0.197862 N -2.553145 -0.328376 0.043317 O -3.520398 0.168383 0.528240 O -2.448335 -1.367466 -0.545694 O 1.979104 -2.043123 0.168655 H 3.224186 -1.176758 -1.183537 H 3.665685 -1.118960 0.504371 H 3.014127 1.131039 -0.338352 H 0.297052 2.274129 -1.618152 H 1.450054 2.876978 -0.412511 H -0.251813 2.654713 0.016482 H -0.384247 -0.324657 -1.430754 H -0.025398 -1.105381 0.132436 Rotational constants (GHz): 1.9258800 0.6599300 0.5361100 Vibrational harmonic frequencies (cm-1): 38.4514 56.7816 68.9862 121.2046 143.5826 180.0022 198.1629 227.7575 273.7248 304.1782 373.3203 457.4726 475.7443 624.5788 666.6414 700.8124 739.9343 802.4921 822.3665 828.5555 947.9847 957.6547 973.9809 983.3481 1052.9930 1080.4734 1098.5916 1132.0324 1148.0118 1216.4156 1268.3973 1310.2415 1330.6455 1359.9489 1372.4596 1391.9633 1420.4829 1435.7968 1480.2525 1496.1603 1509.4445 1539.4763 1759.1102 2930.9153 3003.8743 3074.5279 3094.5229 3112.3723 3147.6825 3162.7904 3187.2758 Zero-point correction (Hartree): 0.141439 isoprene1NO3-23epoxy-4-oxy.ppttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96426902 Electronic state : 2-A Cartesian coordinates (Angs): C 2.528483 -1.085080 -0.119452 C 2.089148 0.358618 -0.027768 C 0.697621 0.821383 -0.139400 O 1.347597 0.734600 1.120092 C 0.399368 2.216045 -0.619150 C -0.380178 -0.202391 -0.373303 O -1.573895 0.342554 0.211226 N -2.689010 -0.459494 0.062428 O -2.545858 -1.499587 -0.517868 O -3.670598 0.006347 0.545134 O 3.864188 -1.267914 0.101094 H 1.944866 -1.725125 0.555250 H 2.352707 -1.483179 -1.135143 H 2.867112 1.061323 -0.313609 H 0.158154 2.212044 -1.682403 H 1.263509 2.855410 -0.454179 H -0.449733 2.626737 -0.075706 H -0.542949 -0.360095 -1.439883 H -0.148711 -1.150107 0.105697 Rotational constants (GHz): 2.2008200 0.5438000 0.4713000 Vibrational harmonic frequencies (cm-1): 40.4584 56.2627 58.6441 105.1998 147.5409 177.9657 195.7653 237.8109 277.9919 321.8310 389.0430 438.4307 478.6351 536.9505 623.4840 651.1330 737.0270 804.8021 821.9211 891.7952 953.7223 957.8870 967.2829 1020.8840 1082.6125 1087.3742 1119.1175 1127.8677 1141.3756 1180.6011 1270.9876 1309.6477 1315.0916 1360.6978 1376.4046 1384.3435 1421.3193 1435.5185 1480.9169 1495.9777 1504.3719 1537.9764 1763.0614 2947.9769 3022.0216 3073.8884 3091.6609 3144.3345 3146.6005 3163.3090 3163.9191 Zero-point correction (Hartree): 0.141341 isoprene1NO3-23epoxy-4-oxy.ptptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09176921 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98497330 T1 diagnostic: 0.020395 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95436653 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96587655 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96022505 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97006104 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74292829 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73602724 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96762293 Electronic state : 2-A Cartesian coordinates (Angs): C 1.779800 -1.409732 -0.531795 C 1.657287 0.088879 -0.680267 C 0.723483 0.975061 0.028400 O 2.097013 0.902248 0.391776 C 0.292244 2.266438 -0.613516 C -0.185165 0.478538 1.130902 O -1.572861 0.543938 0.761169 N -1.980560 -0.432772 -0.123912 O -1.172185 -1.254712 -0.458880 O -3.120036 -0.326970 -0.448978 O 1.482346 -1.945156 0.683241 H 1.224354 -1.916810 -1.331615 H 2.838909 -1.682893 -0.695780 H 1.985719 0.433460 -1.659136 H -0.635434 2.135455 -1.169698 H 1.066164 2.617122 -1.292632 H 0.124271 3.028292 0.148767 H 0.077638 -0.515007 1.475314 H -0.137803 1.179913 1.963194 Rotational constants (GHz): 1.6554900 0.9352600 0.7138500 Vibrational harmonic frequencies (cm-1): 52.0722 67.4259 102.5978 118.9830 183.2422 194.4105 234.3114 270.0587 283.9759 353.3410 403.8664 410.8527 491.4112 662.7136 666.1926 696.6250 715.7599 778.2794 824.0773 828.1881 924.9412 943.0574 974.8288 996.4957 1050.8940 1084.0123 1089.6807 1121.0816 1162.0423 1221.3100 1268.6766 1307.5503 1339.7739 1365.2894 1376.2797 1392.9687 1415.9186 1426.9030 1480.4889 1490.2482 1500.9645 1543.8991 1757.5379 2935.9586 3023.4167 3067.7534 3111.5297 3118.5660 3136.5876 3160.3016 3194.0858 Zero-point correction (Hartree): 0.141979 isoprene1NO3-23epoxy-4-oxy.ptptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96653158 Electronic state : 2-A Cartesian coordinates (Angs): C 1.808891 1.352436 -0.306384 C 1.721936 -0.009988 0.333799 C 0.716835 -1.041023 0.034703 O 2.034822 -1.120209 -0.494683 C 0.372602 -2.069577 1.076866 C -0.312993 -0.871527 -1.057843 O -1.646145 -0.767439 -0.542528 N -1.958489 0.466939 0.007176 O -1.142199 1.339194 -0.089365 O -3.035300 0.493234 0.509320 O 1.429844 2.363491 0.529362 H 2.869724 1.558805 -0.536722 H 1.290743 1.412288 -1.269344 H 2.168257 -0.045897 1.324139 H -0.490203 -1.754968 1.662667 H 1.219536 -2.214297 1.743748 H 0.132780 -3.022486 0.603381 H -0.094576 -0.039826 -1.720298 H -0.358644 -1.790288 -1.641490 Rotational constants (GHz): 1.4980200 0.9589900 0.6835000 Vibrational harmonic frequencies (cm-1): 44.2402 68.0227 97.3008 119.3048 143.6657 195.8692 242.0566 265.9320 349.4282 386.5222 407.4362 429.6808 472.9089 518.4628 663.5715 695.7260 728.2924 789.3335 821.8509 871.2163 924.6017 966.2263 978.9046 1045.9410 1065.1477 1086.3057 1095.4630 1137.4244 1156.4437 1206.7790 1268.7710 1307.6547 1314.6221 1359.4083 1383.1593 1389.9650 1417.6015 1427.2047 1480.2412 1487.6230 1496.4231 1544.9390 1766.4114 2949.4272 3053.4602 3069.5429 3111.1063 3139.2142 3140.0976 3161.6457 3177.2039 Zero-point correction (Hartree): 0.142203 isoprene1NO3-23epoxy-4-oxy.ptptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96676736 Electronic state : 2-A Cartesian coordinates (Angs): C 1.885839 -1.176081 0.047196 C 1.576058 0.214836 -0.439234 C 0.448853 1.049082 -0.000330 O 1.760196 1.276590 0.491150 C -0.100036 2.108649 -0.917176 C -0.489361 0.620124 1.107332 O -1.834994 0.426254 0.647843 N -2.038449 -0.736315 -0.070418 O -1.116362 -1.500040 -0.163765 O -3.138139 -0.831022 -0.509753 O 3.193424 -1.528314 -0.145428 H 1.594506 -1.330411 1.092482 H 1.304488 -1.910070 -0.536485 H 1.983753 0.423253 -1.424765 H -0.919084 1.718680 -1.520807 H 0.688298 2.463329 -1.577098 H -0.478295 2.951795 -0.337713 H -0.143698 -0.257596 1.643623 H -0.601939 1.447804 1.806597 Rotational constants (GHz): 1.7312900 0.7807900 0.6124200 Vibrational harmonic frequencies (cm-1): 37.5920 66.6383 80.6433 102.3661 175.7520 179.8172 222.4726 260.8377 306.5247 377.6432 391.3327 452.1923 479.5935 514.7052 664.8724 705.6194 742.3909 792.0042 823.4103 877.3419 929.3413 947.8518 978.0094 1030.1801 1079.0965 1085.4675 1103.6614 1121.2796 1158.9728 1190.9564 1274.3035 1306.4353 1315.8906 1357.1582 1370.0145 1386.3911 1416.4523 1426.4198 1479.8997 1488.4559 1496.0469 1545.1686 1762.0560 2967.3408 3044.8076 3067.4854 3111.5614 3135.9245 3141.4137 3161.8900 3181.5413 Zero-point correction (Hartree): 0.141965 isoprene1NO3-23epoxy-4-oxy.ptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96617212 Electronic state : 2-A Cartesian coordinates (Angs): C -1.338499 1.835315 -0.431943 C -1.936094 0.447354 -0.430750 C -1.273311 -0.773973 0.047388 O -2.286142 -0.128559 0.811417 C -1.649651 -2.107249 -0.535412 C 0.111818 -0.695977 0.646046 O 0.960416 -0.272931 -0.439102 N 2.288286 -0.120098 -0.089150 O 2.594994 -0.382299 1.038501 O 2.969234 0.261419 -0.988544 O -0.373211 2.099074 0.491498 H -0.979471 2.091432 -1.438872 H -2.140729 2.565869 -0.223577 H -2.683179 0.311913 -1.210275 H -0.930333 -2.395550 -1.302511 H -2.643244 -2.068158 -0.976372 H -1.643959 -2.869491 0.244444 H 0.150656 0.029629 1.450715 H 0.444359 -1.671411 0.998374 Rotational constants (GHz): 1.7453300 0.7930200 0.6466600 Vibrational harmonic frequencies (cm-1): 31.5574 57.7742 86.0186 136.0272 146.2627 194.1189 229.5694 240.3609 259.9504 332.0133 390.4484 418.7302 499.8909 625.1441 672.2884 708.3400 727.8850 817.5382 822.5818 829.9638 944.9183 958.9906 979.5705 992.4365 1053.2274 1080.4173 1096.3489 1126.7575 1154.2603 1219.2757 1250.5025 1293.6877 1345.2935 1363.6723 1381.5838 1390.7209 1420.5262 1437.6964 1483.8654 1494.5322 1514.3763 1539.7965 1761.3118 2946.1031 3007.8656 3065.3718 3104.3002 3121.2659 3134.2460 3158.3042 3190.5447 Zero-point correction (Hartree): 0.141789 isoprene1NO3-23epoxy-4-oxy.ptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96545792 Electronic state : 2-A Cartesian coordinates (Angs): C 1.720988 -1.434478 -0.028387 C 1.889876 0.045208 -0.267439 C 0.858007 1.046373 0.029808 O 1.987457 0.885661 0.873731 C 0.790934 2.328971 -0.749372 C -0.440126 0.603798 0.661688 O -1.189852 0.001074 -0.408202 N -2.468019 -0.395643 -0.050807 O -2.800657 -0.216292 1.085809 O -3.076303 -0.879667 -0.951017 O 2.882707 -2.145437 -0.136585 H 1.233289 -1.640763 0.932673 H 1.054681 -1.859931 -0.800599 H 2.598957 0.280344 -1.055838 H 0.046084 2.249844 -1.541216 H 1.758088 2.554080 -1.192883 H 0.509469 3.151110 -0.090385 H -0.274344 -0.119352 1.456034 H -0.994969 1.452230 1.060179 Rotational constants (GHz): 1.6314800 0.6627200 0.5430800 Vibrational harmonic frequencies (cm-1): 29.3825 52.0643 55.8881 113.9223 151.0292 187.5322 199.5713 233.1712 271.8578 343.6309 394.2895 453.7105 463.3828 523.1293 646.9771 688.4066 733.6058 820.4559 822.0496 886.5015 948.4506 951.7862 993.3392 1033.8917 1078.0996 1085.3339 1110.6981 1126.5479 1146.2692 1184.5595 1244.6265 1287.9499 1310.5878 1362.7547 1371.4211 1384.5271 1421.2495 1432.4481 1485.7246 1493.4333 1525.2510 1542.4121 1765.3979 2946.2676 3030.4874 3067.3680 3100.5315 3136.7877 3149.2549 3161.6481 3163.8146 Zero-point correction (Hartree): 0.141505 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------------ TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.dpmc 3.692e+42 0.50 0.50 1.580e+42 51.9 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.uphp 9.844e+41 0.00 0.00 9.844e+41 32.4 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.umtp 3.024e+42 1.42 1.42 2.765e+41 9.09 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.uttc 3.084e+42 1.71 1.71 1.724e+41 5.67 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.dptp 3.304e+42 2.83 2.83 2.777e+40 0.913 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.dmmp 3.694e+42 4.81 4.81 1.093e+39 0.0359 Total 3.042e+42 100 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.dmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94017901 Electronic state : 2-A Cartesian coordinates (Angs): C 0.030665 0.163973 1.023915 C -0.809724 0.931539 0.049759 C -1.991455 0.224751 -0.452788 C -2.329151 -1.165975 0.046370 O -1.226111 -1.866928 0.521655 H -0.348827 -1.026068 0.826580 H -2.733926 -1.738334 -0.797234 H -3.112373 -1.067225 0.807209 H -2.847331 0.811528 -0.772310 C -0.731076 2.432063 0.117877 H -1.371426 2.871334 -0.643988 H -1.044241 2.789416 1.098676 H 0.295079 2.756791 -0.053935 H -0.202642 0.378120 2.064652 O 1.414757 0.365499 0.900725 N 2.065754 -0.358387 -0.133736 O 1.512254 -1.318789 -0.555752 O 3.125442 0.107429 -0.397560 O -0.840110 0.364670 -1.257105 Rotational constants (GHz): 1.7296300 0.9207000 0.7293000 Vibrational harmonic frequencies (cm-1): i1896.0241 36.0901 58.4033 94.6402 144.0716 182.3921 228.9226 243.3445 277.0046 312.0507 401.1736 474.4511 485.5807 540.1602 633.7397 682.6652 730.1071 786.5140 809.7952 847.4104 875.9231 921.1526 955.5235 964.7809 994.7650 1082.3673 1102.7892 1118.2961 1129.8262 1155.1555 1208.4902 1251.0715 1277.9997 1319.8929 1366.3617 1370.4665 1411.9277 1417.0931 1476.4770 1491.6199 1494.0058 1515.7292 1595.4865 1799.4351 3010.6179 3049.4901 3069.7895 3140.2920 3143.8491 3151.4969 3159.7139 Zero-point correction (Hartree): 0.136668 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.dpmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94748657 Electronic state : 2-A Cartesian coordinates (Angs): C 0.124779 0.163761 0.578724 C -1.147720 0.812320 0.129568 C -2.136926 -0.091034 -0.477053 C -1.780751 -1.540571 -0.733219 O -0.853898 -2.045603 0.168116 H -0.146127 -1.045325 0.534771 H -1.443848 -1.626687 -1.773005 H -2.692612 -2.140293 -0.615196 H -2.880051 0.328199 -1.148180 C -1.124810 2.287524 -0.158691 H -2.122557 2.622345 -0.433810 H -0.804056 2.836545 0.727016 H -0.434301 2.507499 -0.970921 H 0.423070 0.374594 1.604615 O 1.125192 0.467779 -0.360282 N 2.392265 -0.036397 -0.042543 O 2.496598 -0.638014 0.982718 O 3.205246 0.221541 -0.868613 O -2.254741 0.320035 0.870127 Rotational constants (GHz): 1.8440900 0.7549600 0.6214300 Vibrational harmonic frequencies (cm-1): i1644.1478 45.9955 53.4834 103.1334 157.6239 179.6380 184.9219 234.8401 256.4085 367.0348 394.5316 409.4008 505.2813 587.2105 665.2198 715.3162 735.4013 809.6149 812.7145 854.8712 925.2358 938.8169 973.0204 989.8913 1036.9252 1080.9052 1109.7853 1122.2015 1142.6489 1153.7644 1211.5251 1240.9358 1287.0543 1313.2775 1361.3619 1370.4646 1412.0300 1414.5575 1476.5307 1483.5004 1490.9562 1512.0572 1566.1012 1783.8837 3005.6674 3045.9346 3072.1878 3125.9741 3144.6827 3154.6091 3164.6994 Zero-point correction (Hartree): 0.137109 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.dptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94344861 Electronic state : 2-A Cartesian coordinates (Angs): C -0.058396 -0.384636 -0.444780 C 0.740512 0.800129 -0.001095 C 2.192071 0.587582 0.069164 C 2.798707 -0.738099 -0.347015 O 1.919517 -1.807346 -0.215122 H 0.765789 -1.321545 -0.324949 H 3.648471 -0.942617 0.315959 H 3.173917 -0.635488 -1.371651 H 2.847262 1.445173 -0.049523 C 0.131264 2.160646 -0.202939 H 0.822024 2.930170 0.135310 H -0.110966 2.323510 -1.252367 H -0.790099 2.243021 0.374290 H -0.367209 -0.365826 -1.485352 O -1.117230 -0.713624 0.420686 N -2.393246 -0.306644 -0.005621 O -3.252417 -0.662406 0.728652 O -2.462683 0.331468 -1.016036 O 1.405135 0.591456 1.239024 Rotational constants (GHz): 2.1059400 0.7097500 0.6125200 Vibrational harmonic frequencies (cm-1): i1805.5653 47.4685 66.8239 76.0490 150.6107 197.5734 230.4188 240.7097 253.3902 299.6258 406.4321 474.3269 484.2834 585.3314 661.1950 682.1069 747.0888 784.6190 804.3864 845.2056 898.7970 928.1871 951.8690 963.4581 990.2458 1084.5761 1104.4611 1114.8876 1125.3214 1153.0871 1210.2232 1248.3199 1275.7112 1317.5922 1365.4278 1368.8413 1412.5211 1419.3944 1472.4033 1489.1025 1491.5320 1508.7033 1578.9736 1777.6662 3011.9175 3052.0577 3069.6642 3140.5641 3150.6392 3159.7928 3165.9001 Zero-point correction (Hartree): 0.136780 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.umtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94571615 Electronic state : 2-A Cartesian coordinates (Angs): C -0.054387 -0.303906 0.604188 C 0.731346 0.819900 0.001599 C 2.062234 0.463900 -0.516721 C 2.502110 -0.984982 -0.535774 O 1.919862 -1.747350 0.466978 H 0.791476 -1.221880 0.674180 H 3.585250 -1.012129 -0.357923 H 2.305132 -1.387942 -1.535789 H 2.509478 1.092089 -1.280799 C -0.028345 2.012782 -0.512042 H 0.666437 2.739617 -0.927254 H -0.729643 1.714161 -1.291299 H -0.587991 2.478445 0.298217 H -0.402969 -0.140807 1.619861 O -1.054850 -0.798101 -0.253384 N -2.352950 -0.313573 -0.012087 O -3.152287 -0.764835 -0.762652 O -2.493195 0.466266 0.882797 O 1.912435 1.079930 0.746000 Rotational constants (GHz): 2.0607600 0.7331600 0.6188800 Vibrational harmonic frequencies (cm-1): i1755.5514 55.4482 63.3915 68.4062 154.7373 196.7679 230.4925 238.3613 263.3000 352.1798 402.4375 420.1688 505.3713 578.0845 670.9937 711.3879 731.0124 775.2036 805.1285 852.5638 900.8811 924.7585 960.2539 983.7326 1006.8894 1077.6555 1095.8131 1109.1352 1138.6512 1153.0138 1212.0011 1238.1998 1274.0449 1315.0942 1361.1916 1367.8046 1410.5242 1413.7949 1474.5849 1482.2035 1487.8571 1506.5349 1550.7573 1779.5053 3004.9206 3048.9696 3071.5465 3144.0017 3153.8731 3159.5133 3162.9425 Zero-point correction (Hartree): 0.136795 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.uphp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.07338234 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.96129374 T1 diagnostic: 0.024290 E(MP2/Aug-CC-pVTZ) (Hartree): -624.93219118 E(MP3/Aug-CC-pVTZ) (Hartree): -624.93729180 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94406739 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.94567903 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.69922977 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68503174 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94835466 Electronic state : 2-A Cartesian coordinates (Angs): C -0.042006 0.179540 1.095736 C 0.752331 0.916081 0.056129 C 1.723702 0.123052 -0.705863 C 1.750296 -1.382961 -0.555883 O 1.293888 -1.824797 0.678374 H 0.421531 -0.981601 1.034712 H 2.795393 -1.711011 -0.635202 H 1.182950 -1.811422 -1.388383 H 2.056679 0.493766 -1.670616 C 0.182153 2.202681 -0.473790 H 0.907636 2.676547 -1.131223 H -0.732035 2.018684 -1.038121 H -0.050307 2.883113 0.345289 H 0.168890 0.508001 2.110785 O -1.443325 0.232399 0.985075 N -1.978099 -0.331804 -0.174380 O -3.158024 -0.221062 -0.237327 O -1.212285 -0.839567 -0.940512 O 2.131883 0.905051 0.401321 Rotational constants (GHz): 1.8003100 0.9253700 0.7597600 Vibrational harmonic frequencies (cm-1): i1759.2198 64.0159 89.7275 122.3343 154.4297 188.3674 239.8526 264.3978 294.1567 361.6984 411.9097 419.0149 490.0585 532.7083 664.3916 683.1610 743.2086 786.8465 814.8563 847.7266 909.1420 923.0015 954.4029 977.9732 1011.6032 1075.5979 1102.6911 1117.9745 1139.4114 1156.2405 1241.6829 1249.9296 1279.2187 1316.2022 1359.5908 1372.0378 1411.7943 1413.7982 1473.5040 1478.9883 1491.5361 1508.5366 1560.9412 1777.4986 3006.0562 3060.5535 3069.8452 3139.5497 3149.5876 3150.6810 3160.7248 Zero-point correction (Hartree): 0.137176 TS.isoprene1NO3-23epoxy-4OZ.1-5Hshift.uttc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94558270 Electronic state : 2-A Cartesian coordinates (Angs): C -0.141329 0.048365 0.500896 C 1.085632 0.829691 0.153229 C 2.296565 0.025804 -0.068839 C 2.265423 -1.478566 0.106816 O 1.007809 -2.028095 -0.110785 H 0.174683 -1.119555 0.214266 H 2.656064 -1.714226 1.103848 H 2.937299 -1.920444 -0.639672 H 3.261395 0.489790 0.112919 C 1.139528 2.264997 0.598588 H 2.077592 2.715872 0.282281 H 0.315329 2.820723 0.151688 H 1.057148 2.335238 1.682980 H -0.404668 0.047802 1.557093 O -1.196766 0.490016 -0.313029 N -2.427985 -0.115193 -0.042325 O -3.298189 0.283566 -0.743900 O -2.454131 -0.928766 0.832679 O 1.572044 0.559454 -1.154123 Rotational constants (GHz): 1.8523500 0.7481600 0.6066900 Vibrational harmonic frequencies (cm-1): i1700.5596 49.2283 59.5367 105.1377 157.4709 188.7443 201.1708 235.4466 245.3775 327.9051 377.0561 461.2966 489.6937 595.1209 639.4996 712.7159 750.1792 813.0109 813.6939 857.5286 925.4120 934.5285 962.1437 970.2195 998.4850 1088.4747 1113.1121 1118.5878 1143.6905 1156.7271 1224.3837 1252.8708 1297.1542 1322.6386 1364.2222 1369.6847 1412.2127 1415.7312 1475.8959 1486.6197 1494.0952 1512.0230 1585.1142 1780.6777 3007.6524 3046.0468 3070.0809 3131.1668 3141.3982 3150.3516 3160.2453 Zero-point correction (Hartree): 0.137126 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------------- TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppttp 2.853e+43 0.17 0.17 2.131e+43 24.7 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppmmt 1.699e+43 0.00 0.00 1.699e+43 19.7 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppptp 2.390e+43 0.28 0.28 1.500e+43 17.4 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptptm 1.429e+43 0.39 0.39 7.425e+42 8.61 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptttm 1.613e+43 0.48 0.48 7.154e+42 8.3 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptmtm 6.321e+43 1.52 1.52 4.891e+42 5.67 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pttpp 2.959e+43 1.09 1.09 4.694e+42 5.45 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmptp 7.247e+42 0.36 0.36 3.939e+42 4.57 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppttt 4.157e+43 1.96 1.96 1.527e+42 1.77 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptttt 3.848e+43 2.24 2.24 8.734e+41 1.01 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pppmt 1.239e+43 1.66 1.66 7.528e+41 0.873 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppptt 2.372e+43 2.25 2.25 5.295e+41 0.614 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmttp 3.757e+42 1.26 1.26 4.448e+41 0.516 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptptt 1.483e+43 2.31 2.31 3.022e+41 0.351 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmmtt 9.480e+42 2.51 2.51 1.368e+41 0.159 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmttt 3.802e+43 3.36 3.36 1.305e+41 0.151 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmmtp 5.562e+42 2.42 2.42 9.329e+40 0.108 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmptt 7.610e+41 7.08 7.08 4.873e+36 5.65e-06 Total 8.619e+43 100 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93181260 Electronic state : 2-A Cartesian coordinates (Angs): C 0.414901 2.295768 0.129879 C -1.302751 1.043225 -0.380564 C -1.436861 -0.335816 0.039430 O -2.204174 0.786727 0.593439 C -2.262279 -1.297148 -0.766857 C -0.484493 -0.981561 1.028160 O 0.850940 -0.482227 1.053955 N 1.600404 -0.829563 -0.068509 O 0.999682 -1.318049 -0.986085 O 2.754439 -0.602381 0.049444 O 1.259161 1.899799 -0.659828 H -0.181952 3.198514 -0.080047 H 0.383910 1.935686 1.169312 H -1.572883 1.517848 -1.316933 H -1.605178 -1.878406 -1.412356 H -2.985134 -0.760432 -1.376427 H -2.799407 -1.983255 -0.109679 H -0.834033 -0.784222 2.040079 H -0.459638 -2.056548 0.857928 Rotational constants (GHz): 1.5206400 1.0065800 0.7484100 Vibrational harmonic frequencies (cm-1): i284.8153 49.1579 74.9014 96.1315 122.8534 136.8689 193.8464 215.9296 260.4965 308.4593 330.9610 342.9835 409.9563 421.7433 503.0720 600.1189 659.2855 718.6164 768.1760 805.8473 812.0890 918.9728 935.9985 974.8995 1006.6939 1080.7659 1094.5335 1117.6394 1137.0396 1198.5733 1247.4058 1253.0182 1325.5953 1381.1504 1413.0314 1435.0159 1470.0834 1479.9195 1492.0640 1496.2508 1519.0307 1673.7853 1784.1140 2953.9793 3026.4638 3065.2195 3100.9297 3137.8313 3155.5163 3166.7813 3170.4914 Zero-point correction (Hartree): 0.139069 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93141536 Electronic state : 2-A Cartesian coordinates (Angs): C 1.560307 -1.687026 0.073453 C 1.351965 0.356934 -0.496536 C 0.396526 1.301494 0.067794 O 1.793756 1.191699 0.468736 C 0.062606 2.586859 -0.632849 C -0.584505 0.842046 1.129238 O -1.024058 -0.512719 0.980907 N -1.819084 -0.726250 -0.132528 O -2.094271 0.229473 -0.803806 O -2.128989 -1.864012 -0.275877 O 2.672844 -1.954856 -0.363909 H 1.408217 -1.432831 1.134456 H 0.648405 -1.970279 -0.479521 H 1.814446 0.316595 -1.475798 H -0.875062 2.478026 -1.174884 H 0.854442 2.854158 -1.328340 H -0.048639 3.393490 0.094035 H -0.094344 0.825366 2.100474 H -1.449524 1.500710 1.162259 Rotational constants (GHz): 1.2640800 0.9970100 0.6568100 Vibrational harmonic frequencies (cm-1): i327.1377 42.6291 78.0250 99.7032 112.1542 129.8786 156.0086 200.1990 242.9277 297.8580 334.3375 364.6630 408.1646 420.2536 516.8528 609.9373 664.5376 716.1153 785.2976 803.2112 822.9180 925.5526 930.9411 972.3896 994.5937 1075.8814 1098.4155 1121.2016 1127.7939 1199.3461 1255.3458 1255.5728 1313.4612 1381.3109 1412.7628 1429.2840 1462.4281 1480.9304 1488.1577 1491.0341 1509.5673 1647.0961 1764.7241 2940.6759 3015.7279 3067.0681 3110.3411 3140.3633 3166.8941 3169.8543 3177.7632 Zero-point correction (Hartree): 0.138814 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93521005 Electronic state : 2-A Cartesian coordinates (Angs): C -1.830081 -1.763932 -0.388781 C -1.506104 0.330380 -0.885003 C -0.699975 1.083338 0.050921 O -0.273746 0.717227 -1.292950 C -0.910945 2.550483 0.276003 C 0.037610 0.368473 1.174467 O 0.770119 -0.752978 0.700613 N 1.917996 -0.413279 -0.011233 O 2.275579 0.728394 0.021612 O 2.413620 -1.346309 -0.554989 O -2.094109 -1.722400 0.807820 H -2.634112 -1.839290 -1.138070 H -0.815752 -1.998501 -0.743668 H -2.400090 0.587169 -1.441541 H -1.447650 2.708152 1.212215 H -1.485724 2.988710 -0.536354 H 0.055029 3.052456 0.343750 H 0.701141 1.059504 1.689404 H -0.673546 -0.069182 1.870407 Rotational constants (GHz): 1.3951800 1.0095300 0.7412600 Vibrational harmonic frequencies (cm-1): i305.1160 46.0180 75.8362 84.5335 112.4203 136.3465 186.0591 202.3224 265.1259 302.8249 342.9587 356.2228 416.4088 459.8617 510.1231 610.7282 667.3790 702.9061 735.9187 819.8166 839.3734 920.4280 942.1698 972.9647 1006.1803 1075.7354 1103.0457 1117.8010 1130.4505 1200.5458 1249.5668 1253.8642 1317.4587 1384.4253 1413.8358 1430.9760 1469.2011 1482.0836 1492.1474 1493.3614 1523.2409 1655.9769 1772.3257 2958.0948 3036.0396 3065.4392 3114.5390 3134.6107 3162.0069 3169.4062 3173.4598 Zero-point correction (Hartree): 0.139184 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92459691 Electronic state : 2-A Cartesian coordinates (Angs): C 1.188627 1.005003 -0.606211 C -1.033473 1.146593 -0.378538 C -1.722615 -0.085906 -0.054161 O -1.402786 0.988122 0.895401 C -3.192241 -0.276886 -0.285417 C -0.879036 -1.334315 0.106891 O 0.340460 -1.276642 -0.597336 N 1.315557 -0.389676 0.099354 O 2.538502 -0.881453 -0.460533 O 1.274409 -0.418436 1.334654 O 1.576198 1.970592 -0.035425 H 2.967267 -1.224756 0.338376 H 1.064452 0.835364 -1.680300 H -1.242555 2.041253 -0.953495 H -3.355673 -0.773592 -1.241638 H -3.707444 0.680777 -0.288155 H -3.618401 -0.903563 0.499654 H -0.700370 -1.523808 1.166699 H -1.398010 -2.188340 -0.326080 Rotational constants (GHz): 2.0066800 0.9358200 0.7632500 Vibrational harmonic frequencies (cm-1): i218.4086 71.2896 82.5462 173.5525 200.5360 243.4934 246.7954 257.5327 307.5342 324.8861 354.3355 409.5517 420.3510 441.4786 473.4860 540.9246 592.9447 633.3940 761.4909 792.8634 810.4395 870.8642 896.0890 924.2259 953.7950 988.2993 1000.9980 1086.8797 1110.6672 1117.3120 1227.7659 1249.2902 1263.2540 1310.1463 1314.3394 1405.1674 1414.1531 1459.0713 1471.5170 1490.4580 1517.3206 1520.8943 1784.8181 3064.8656 3083.5425 3086.2532 3132.4171 3138.8678 3163.0434 3175.7785 3775.8065 Zero-point correction (Hartree): 0.139281 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93376288 Electronic state : 2-A Cartesian coordinates (Angs): C -0.203677 2.109354 0.230405 C 1.643995 1.055390 -0.155612 C 1.613912 -0.379327 0.018810 O 1.800259 0.289326 -1.260457 C 2.810935 -1.129419 0.527278 C 0.308421 -1.122599 0.196732 O -0.659454 -0.561570 -0.679941 N -1.957419 -0.550040 -0.183470 O -2.197484 -1.234842 0.764572 O -2.681846 0.141091 -0.825471 O -0.669222 1.499083 1.189469 H 0.332039 3.059138 0.380901 H -0.536729 1.897139 -0.796147 H 2.381561 1.797067 0.130429 H 2.678073 -1.369460 1.582519 H 3.712323 -0.532090 0.413908 H 2.933570 -2.062585 -0.023456 H 0.439487 -2.178611 -0.044767 H -0.017930 -1.025419 1.229853 Rotational constants (GHz): 1.7773400 0.8519000 0.7155200 Vibrational harmonic frequencies (cm-1): i306.3896 71.4774 89.8757 97.9695 121.2377 161.8687 177.9892 207.4472 240.0503 274.8959 311.7409 357.0854 412.1114 422.1867 496.3585 625.1044 648.0740 722.9561 765.0004 807.4214 843.4466 930.1558 943.5762 982.1847 1011.3565 1089.9448 1107.2909 1122.2426 1129.3094 1204.1936 1244.8583 1258.6702 1300.3456 1381.3224 1416.8620 1437.8222 1469.7145 1490.6773 1492.8870 1498.4888 1528.6763 1649.6858 1774.9945 2963.0305 3040.5447 3067.6582 3082.9286 3135.5831 3154.8897 3162.6799 3164.0822 Zero-point correction (Hartree): 0.139175 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92965217 Electronic state : 2-A Cartesian coordinates (Angs): C -1.173391 2.028949 -0.240897 C -1.837428 0.044758 0.031741 C -1.033716 -1.166506 -0.026402 O -1.509360 -0.564356 1.200890 C -1.664024 -2.488336 -0.369481 C 0.460564 -1.166121 -0.209322 O 0.955196 0.131043 0.110915 N 2.332558 0.248082 0.025559 O 2.722182 1.338051 0.293474 O 2.947634 -0.727006 -0.300041 O -2.229403 2.645981 -0.364968 H -0.629980 2.004837 0.714658 H -0.581578 1.743668 -1.126315 H -2.872751 0.195429 -0.249594 H -1.533373 -2.707276 -1.429010 H -2.727358 -2.461610 -0.144880 H -1.204961 -3.292285 0.207608 H 0.910464 -1.906407 0.452874 H 0.709613 -1.419097 -1.240249 Rotational constants (GHz): 1.3127700 0.8043500 0.5377300 Vibrational harmonic frequencies (cm-1): i330.8035 28.3697 57.5096 88.6333 98.3443 140.9419 152.0741 169.6535 182.8891 262.1257 285.2805 343.7239 408.2939 442.8437 518.2671 584.3478 640.8959 732.2484 790.7020 818.7385 840.6771 935.3118 959.5759 976.4091 1007.5153 1086.1384 1106.0146 1126.9228 1141.5074 1200.0747 1240.9534 1244.5257 1298.4854 1378.2606 1417.4060 1441.2284 1460.0947 1479.5948 1491.9119 1503.4367 1521.1987 1631.4143 1769.1667 2947.1871 3036.2539 3067.2668 3083.5602 3132.0119 3137.9071 3166.1184 3179.2171 Zero-point correction (Hartree): 0.138406 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06021953 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.94964202 T1 diagnostic: 0.025699 E(MP2/Aug-CC-pVTZ) (Hartree): -624.91744111 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92152757 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.93362565 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93333313 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70396462 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68518523 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93523047 Electronic state : 2-A Cartesian coordinates (Angs): C 3.024238 -0.838950 0.430230 C 1.829378 0.987255 0.218601 C 0.476006 0.788205 -0.258481 O 0.836512 1.122370 1.118198 C -0.259039 1.874458 -0.989254 C 0.006176 -0.629787 -0.488295 O -1.386699 -0.710844 -0.818052 N -2.248871 -0.466443 0.238784 O -1.758389 -0.226847 1.304595 O -3.396100 -0.525728 -0.071272 O 2.821724 -1.461297 -0.604061 H 3.937908 -0.238377 0.561941 H 2.464019 -1.058472 1.353653 H 2.564641 1.761980 0.031910 H -0.280078 1.657030 -2.056706 H 0.227252 2.833118 -0.826477 H -1.289219 1.942690 -0.638843 H 0.483014 -1.039991 -1.374731 H 0.237637 -1.261203 0.365696 Rotational constants (GHz): 1.9509900 0.6745900 0.6125000 Vibrational harmonic frequencies (cm-1): i284.8335 46.0026 62.7237 71.3235 109.8919 119.7261 133.4064 193.5125 271.5082 293.3281 325.1807 381.7196 397.4505 424.7873 474.7821 614.4178 667.9835 699.4229 752.8686 814.0901 824.3650 916.7565 936.7204 968.7127 1005.3909 1065.3448 1094.1765 1118.8497 1123.0944 1198.3916 1251.1186 1281.7533 1317.9841 1372.3544 1416.0269 1419.7887 1456.2334 1463.2899 1492.1615 1497.1684 1521.8566 1669.7343 1765.4639 2949.6780 3018.4619 3072.7779 3125.1521 3141.2256 3164.4611 3165.8694 3182.7515 Zero-point correction (Hartree): 0.138629 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93266193 Electronic state : 2-A Cartesian coordinates (Angs): C -1.958041 -1.404282 0.280309 C -1.443948 0.529049 -0.478229 C -0.357758 1.312415 0.081520 O -0.295953 0.631652 -1.196254 C -0.342622 2.810830 0.016483 C 0.536325 0.720500 1.155089 O 0.829025 -0.646553 0.908444 N 1.799919 -0.850361 -0.081390 O 2.442489 0.094877 -0.427028 O 1.862822 -1.983884 -0.426121 O -3.145148 -1.503577 -0.010311 H -1.168538 -1.857508 -0.339227 H -1.650095 -1.126342 1.302617 H -2.402465 0.818348 -0.890608 H -0.621456 3.231661 0.983226 H -1.040910 3.169103 -0.735793 H 0.660248 3.159216 -0.234113 H 1.455610 1.294647 1.249521 H 0.018555 0.712210 2.113240 Rotational constants (GHz): 1.3266000 0.9532500 0.6587400 Vibrational harmonic frequencies (cm-1): i315.5652 37.3458 71.5061 83.8565 127.5499 135.3611 145.8247 184.3882 252.6856 289.2622 343.2697 358.0327 416.9803 462.7876 516.3619 585.0988 665.8750 695.6275 746.0399 816.2930 835.1323 909.1923 926.6910 966.5473 1003.2005 1077.6745 1105.3981 1113.0214 1134.8557 1197.1130 1247.1879 1253.2817 1309.8730 1382.3463 1414.3563 1425.9866 1463.8904 1484.1713 1486.8440 1492.8156 1517.9243 1644.8548 1784.0019 2942.4409 3021.2724 3065.0602 3105.5314 3132.5929 3156.0396 3164.1022 3186.6019 Zero-point correction (Hartree): 0.138704 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93500642 Electronic state : 2-A Cartesian coordinates (Angs): C -3.295305 -0.791724 0.211145 C -1.973164 0.952557 0.140245 C -0.532560 0.801350 0.056562 O -1.401815 1.219662 -1.048979 C 0.374448 1.885560 0.564103 C 0.038065 -0.583707 -0.114193 O 1.304911 -0.535845 -0.789204 N 2.422581 -0.449143 0.025009 O 3.435994 -0.365805 -0.591584 O 2.261055 -0.468935 1.212972 O -2.590668 -1.788066 0.139539 H -3.679256 -0.438337 1.181652 H -3.788687 -0.375356 -0.681820 H -2.588061 1.682011 0.658532 H 0.724587 1.641892 1.565831 H -0.157618 2.833613 0.587740 H 1.242490 1.993457 -0.087382 H 0.138170 -1.091447 0.840467 H -0.594422 -1.174136 -0.769214 Rotational constants (GHz): 2.0257600 0.6271800 0.5497100 Vibrational harmonic frequencies (cm-1): i287.0890 42.5283 51.3838 63.9422 109.8364 112.3192 139.9849 239.2800 246.6936 274.1012 303.5905 405.7315 427.8871 448.2431 486.7914 628.5427 683.4778 691.4707 733.0217 813.2671 818.1027 921.7073 932.3592 974.5748 1006.0206 1070.7267 1096.6665 1111.6847 1118.8957 1198.2742 1257.8257 1280.0286 1329.1257 1373.4715 1415.5690 1416.6974 1466.1025 1468.3496 1497.4234 1498.7433 1523.9099 1670.8173 1762.4720 2948.4134 3017.5625 3072.7044 3139.9591 3144.2035 3147.1513 3165.9320 3198.3809 Zero-point correction (Hartree): 0.138845 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93162438 Electronic state : 2-A Cartesian coordinates (Angs): C -3.037454 -1.081526 0.045284 C -1.886424 0.749268 0.018771 C -0.434877 0.693690 0.022112 O -1.253394 1.027286 -1.139850 C 0.390846 1.830192 0.550029 C 0.203844 -0.667294 -0.064993 O 1.463693 -0.616417 -0.746368 N 2.581305 -0.443607 0.062962 O 2.417002 -0.409937 1.249542 O 3.587533 -0.353429 -0.560655 O -4.151129 -0.724751 0.401924 H -2.796940 -1.233501 -1.020326 H -2.333543 -1.535285 0.765772 H -2.593849 1.428465 0.478413 H 0.703384 1.625239 1.572699 H -0.189222 2.749465 0.526976 H 1.283518 1.969659 -0.061455 H 0.331883 -1.104364 0.922143 H -0.399611 -1.322431 -0.688909 Rotational constants (GHz): 2.4541100 0.5158200 0.4848400 Vibrational harmonic frequencies (cm-1): i293.0636 38.6665 60.5227 79.5780 99.0475 110.8357 125.7079 243.9986 253.3305 265.9030 298.1607 407.8286 433.4796 446.8019 491.1384 596.7089 681.8730 690.3256 741.1283 815.6642 825.8427 914.2719 918.3209 972.4936 997.1404 1076.1613 1094.9382 1110.4894 1123.4333 1190.1096 1263.3449 1283.7511 1328.3823 1371.8012 1413.5040 1417.7726 1464.3897 1467.5788 1493.8253 1500.2892 1520.6527 1658.8935 1770.7598 2925.4749 2995.5324 3071.9147 3118.1673 3143.2768 3168.1447 3175.4946 3186.1776 Zero-point correction (Hartree): 0.138611 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93484320 Electronic state : 2-A Cartesian coordinates (Angs): C -2.650651 -1.533618 -0.323508 C -2.218271 0.612369 -0.202957 C -0.855260 0.948417 0.150635 O -1.450621 1.149454 -1.173048 C -0.537530 2.215289 0.891848 C 0.162279 -0.156944 0.209265 O 1.414454 0.468182 -0.121904 N 2.498413 -0.388407 -0.084294 O 3.526559 0.146583 -0.354802 O 2.287103 -1.530872 0.205751 O -2.104880 -1.983394 0.674073 H -3.734272 -1.337685 -0.341063 H -2.157496 -1.552182 -1.309711 H -3.165557 1.045712 0.097595 H -0.352572 1.988593 1.941894 H -1.369140 2.912269 0.821186 H 0.356318 2.680934 0.480483 H 0.209274 -0.584857 1.209419 H -0.059775 -0.946641 -0.502001 Rotational constants (GHz): 1.6349700 0.6783400 0.5321000 Vibrational harmonic frequencies (cm-1): i288.2382 47.1241 56.3882 76.2615 96.0852 117.4072 154.6594 172.0513 194.2211 267.7602 298.3650 368.4663 406.8281 438.6023 475.8431 607.3178 645.2628 725.4839 769.0982 821.9102 846.9323 928.2137 955.4571 978.1850 1010.4271 1078.6995 1091.1727 1109.6860 1122.6229 1194.0523 1250.6735 1258.2121 1303.4818 1371.1734 1419.7074 1425.8247 1468.9391 1477.5635 1491.2483 1498.1058 1526.8900 1673.5455 1763.8519 2947.6547 3014.9047 3076.2441 3114.1546 3148.8586 3165.7246 3167.8907 3182.7405 Zero-point correction (Hartree): 0.138517 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ppttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93185319 Electronic state : 2-A Cartesian coordinates (Angs): C 2.649333 -1.439174 0.011420 C 2.028205 0.630864 0.074981 C 0.636318 0.981443 -0.150075 O 1.296651 0.999260 1.148072 C 0.237890 2.329095 -0.677849 C -0.340396 -0.146498 -0.323501 O -1.597074 0.339285 0.168539 N -2.635428 -0.569572 0.048982 O -2.377512 -1.635029 -0.435414 O -3.670668 -0.152435 0.456036 O 3.862203 -1.376546 -0.129181 H 2.193019 -1.595145 1.003232 H 1.990315 -1.628110 -0.854878 H 2.954434 1.121714 -0.197581 H 0.000825 2.256646 -1.739395 H 1.050604 3.038825 -0.544609 H -0.644960 2.693559 -0.154865 H -0.437700 -0.410614 -1.376800 H -0.035447 -1.020526 0.247756 Rotational constants (GHz): 1.8441200 0.5546300 0.4590500 Vibrational harmonic frequencies (cm-1): i294.2778 41.1950 56.3177 78.5945 80.7186 119.6474 158.4319 166.3454 191.2378 261.4023 278.5397 373.2315 419.2259 449.5693 478.9593 596.5305 643.7448 730.2353 777.6650 820.4742 849.6575 916.0122 951.9125 977.5590 1003.6100 1086.6347 1095.9135 1109.6286 1128.1702 1190.9136 1262.7211 1268.9722 1306.3167 1372.2811 1419.4549 1423.4551 1465.0305 1486.0873 1496.9327 1501.5081 1522.6643 1659.3255 1768.8092 2926.6943 2998.3306 3075.4884 3092.8218 3146.7961 3157.8552 3167.3200 3186.5653 Zero-point correction (Hartree): 0.138370 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93286534 Electronic state : 2-A Cartesian coordinates (Angs): C -2.515719 -1.379055 0.574773 C -1.793816 0.669456 0.643965 C -0.555648 1.026617 -0.023825 O -1.889681 1.384912 -0.493892 C 0.271199 2.179950 0.465577 C 0.108515 -0.005407 -0.904835 O 0.913764 -0.888372 -0.107910 N 2.242489 -0.526885 0.048553 O 2.632643 0.455902 -0.517179 O 2.842726 -1.274557 0.751673 O -2.346973 -1.783565 -0.567270 H -1.796719 -1.617123 1.376038 H -3.501836 -1.014225 0.903744 H -2.233916 1.012738 1.574682 H 1.051535 1.826723 1.139242 H -0.356871 2.890221 0.998971 H 0.756807 2.682176 -0.370924 H -0.640051 -0.657558 -1.344228 H 0.716610 0.461316 -1.674694 Rotational constants (GHz): 1.6548500 0.7566200 0.5868300 Vibrational harmonic frequencies (cm-1): i304.0266 24.3805 36.6718 68.3381 88.4951 102.3204 161.0886 220.4528 234.2383 263.9501 306.2220 381.2809 429.9997 460.4246 508.2400 606.9182 671.3376 693.2155 775.7155 816.3939 823.5425 923.5096 939.1035 988.6843 1001.0559 1071.3938 1074.9569 1111.0403 1125.4306 1208.0801 1254.8117 1268.1047 1324.4925 1376.2900 1420.3429 1425.8422 1463.6243 1483.0598 1492.7948 1497.1981 1520.5232 1662.7114 1762.0295 2943.8984 3012.2363 3071.6553 3129.3009 3142.0842 3153.4261 3160.0502 3192.2263 Zero-point correction (Hartree): 0.138679 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93472845 Electronic state : 2-A Cartesian coordinates (Angs): C 2.116829 -1.611028 -0.463884 C 1.636740 0.491846 -0.704574 C 0.541064 1.102435 0.017982 O 1.950670 1.291228 0.339156 C -0.161001 2.316158 -0.519070 C -0.176938 0.341249 1.112821 O -1.590190 0.262910 0.876892 N -1.950844 -0.591169 -0.149580 O -1.068101 -1.136269 -0.751187 O -3.127200 -0.662786 -0.308689 O 1.863782 -1.919606 0.692969 H 1.408269 -1.825972 -1.278918 H 3.148529 -1.368444 -0.766581 H 2.031673 0.668468 -1.699970 H -1.039096 2.022622 -1.093936 H 0.509522 2.878067 -1.165113 H -0.493057 2.957662 0.298059 H 0.247544 -0.645856 1.268889 H -0.129334 0.923858 2.031867 Rotational constants (GHz): 1.5118900 0.8933600 0.6698400 Vibrational harmonic frequencies (cm-1): i308.7437 44.7289 62.9220 81.2913 101.4333 124.9240 162.1541 185.7783 258.6223 264.6976 342.7059 370.9914 391.8535 434.7929 485.2337 609.0262 660.5070 713.2426 774.8736 812.7918 822.8746 930.1822 936.6855 997.6251 1000.4050 1067.0684 1083.1699 1111.0722 1122.1439 1210.7620 1257.6386 1272.5570 1319.5245 1376.1267 1416.4054 1421.6475 1466.0989 1485.1339 1493.0234 1497.2133 1525.8627 1660.2191 1762.2044 2948.9632 3021.4922 3068.4237 3109.8954 3137.1637 3152.7448 3162.6014 3182.4149 Zero-point correction (Hartree): 0.138745 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93148328 Electronic state : 2-A Cartesian coordinates (Angs): C 2.339264 -1.303241 0.309645 C 1.573216 0.562625 -0.472864 C 0.300714 1.094184 -0.027935 O 1.594315 1.593889 0.409278 C -0.500676 2.037489 -0.876836 C -0.434868 0.431049 1.120454 O -1.813430 0.183172 0.831630 N -2.032683 -0.820664 -0.099857 O -1.067189 -1.372387 -0.549559 O -3.182896 -0.996844 -0.335211 O 3.376732 -1.481558 -0.312592 H 2.356498 -0.871341 1.325487 H 1.400748 -1.798471 0.009188 H 2.093634 0.602224 -1.421622 H -1.224104 1.488283 -1.479354 H 0.163550 2.582758 -1.543002 H -1.046880 2.746860 -0.254180 H 0.053891 -0.482629 1.449327 H -0.494712 1.134155 1.950014 Rotational constants (GHz): 1.6350300 0.7273800 0.5774300 Vibrational harmonic frequencies (cm-1): i305.7745 55.9178 65.5803 79.6302 97.2442 127.2267 137.8501 196.3770 252.3748 274.7151 335.6006 374.6344 391.2664 424.8827 476.8886 594.5662 660.3992 712.1196 773.1128 814.3137 822.3901 914.4768 926.0996 990.1008 993.8208 1067.1599 1089.7749 1109.6496 1126.4504 1204.7224 1268.5198 1273.9770 1312.5837 1370.6086 1416.2167 1418.4152 1461.5650 1481.7324 1489.9684 1500.3101 1521.9945 1661.8448 1768.7996 2935.8282 3011.7271 3068.7954 3108.5742 3137.0528 3164.6047 3167.8077 3188.7274 Zero-point correction (Hartree): 0.138556 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.pttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93365592 Electronic state : 2-A Cartesian coordinates (Angs): C -0.984948 2.338041 -0.112643 C -2.057014 0.467392 -0.357974 C -1.361415 -0.740730 0.035089 O -2.443419 -0.127266 0.795762 C -1.683796 -2.069014 -0.580737 C -0.024478 -0.614588 0.720069 O 0.930831 -0.702493 -0.341060 N 2.200458 -0.273500 0.008911 O 2.389127 0.002528 1.158170 O 2.954969 -0.258101 -0.908964 O 0.177039 2.096203 -0.415916 H -1.661022 2.840060 -0.822084 H -1.314515 2.335771 0.939504 H -2.756780 0.666210 -1.161719 H -0.942374 -2.304864 -1.343237 H -2.671611 -2.053382 -1.035332 H -1.655413 -2.850483 0.179705 H 0.065894 0.339225 1.228276 H 0.134145 -1.431617 1.425741 Rotational constants (GHz): 1.5995000 0.8144900 0.6356500 Vibrational harmonic frequencies (cm-1): i316.6980 26.5540 52.4670 77.8345 109.9809 137.5162 156.7008 187.7281 213.9791 262.1559 310.6848 387.7855 405.3575 410.6988 492.0653 631.9623 648.4407 721.9186 809.8618 817.5999 832.5325 941.9213 950.3564 985.5947 1015.4392 1070.9580 1107.1220 1118.1739 1119.1752 1193.4426 1251.4803 1252.8862 1296.5943 1375.8729 1417.5679 1431.8978 1469.5802 1486.6555 1490.5471 1512.8768 1527.5288 1658.3482 1771.6075 2946.7346 3017.5415 3068.2267 3086.8490 3140.1494 3163.3496 3169.7289 3190.4662 Zero-point correction (Hartree): 0.138792 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93474839 Electronic state : 2-A Cartesian coordinates (Angs): C -0.285816 2.237805 -0.444968 C -1.852042 0.742276 -0.416202 C -1.506931 -0.591687 0.034104 O -2.347921 0.345456 0.772123 C -2.210283 -1.805814 -0.493234 C -0.143555 -0.793935 0.647503 O 0.763275 -0.691051 -0.459266 N 2.081067 -0.481929 -0.082782 O 2.348623 -0.616036 1.074059 O 2.787343 -0.210523 -1.001043 O 0.465339 2.020228 0.497271 H -0.039956 1.880093 -1.458100 H -1.060930 3.017694 -0.378208 H -2.493614 1.093202 -1.218134 H -1.583830 -2.286824 -1.244895 H -3.164223 -1.539806 -0.942571 H -2.383921 -2.518999 0.313454 H 0.065743 -0.011885 1.370519 H -0.048250 -1.776427 1.109034 Rotational constants (GHz): 1.6487900 0.8410400 0.6638800 Vibrational harmonic frequencies (cm-1): i307.3143 28.8477 64.7162 94.6451 119.6243 129.0851 168.7470 204.4663 223.1370 257.9164 295.2470 388.8322 413.3043 430.9365 499.0494 620.2612 649.6038 721.4615 807.3647 821.3942 834.5395 936.4701 950.3953 981.3811 1013.3473 1075.0436 1095.4811 1113.9842 1122.8355 1202.8654 1247.6050 1257.7395 1299.9215 1379.5161 1417.1921 1437.4408 1468.5716 1488.7636 1492.2672 1509.4769 1523.5288 1656.9782 1771.4115 2946.7727 3017.5993 3066.4494 3097.6789 3135.1641 3153.1663 3162.4666 3181.5766 Zero-point correction (Hartree): 0.138914 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.ptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93142816 Electronic state : 2-A Cartesian coordinates (Angs): C 1.813937 -1.821584 0.130225 C 1.976846 0.311139 -0.213839 C 0.816588 1.151801 0.016617 O 1.977664 1.099816 0.887774 C 0.612750 2.443617 -0.716433 C -0.401705 0.539916 0.660320 O -1.219796 0.106843 -0.434627 N -2.437313 -0.435194 -0.045837 O -2.653393 -0.503417 1.130096 O -3.113285 -0.768420 -0.963922 O 2.775313 -2.292248 -0.459621 H 1.844138 -1.640080 1.218110 H 0.811185 -1.817976 -0.332647 H 2.768617 0.343530 -0.951502 H -0.094072 2.295879 -1.532066 H 1.554905 2.802585 -1.123484 H 0.207751 3.198800 -0.041324 H -0.132377 -0.304265 1.291446 H -0.941482 1.277947 1.253377 Rotational constants (GHz): 1.4082900 0.6721800 0.5267300 Vibrational harmonic frequencies (cm-1): i297.6652 37.2660 49.7286 82.0941 106.9639 120.4675 154.9962 168.2510 190.6652 258.6940 289.3453 375.2950 404.7050 421.6407 493.9994 591.7373 642.4315 723.6878 816.0349 819.1120 836.6052 917.8565 947.0147 991.5401 1003.7268 1069.9902 1099.3276 1112.2048 1128.2123 1193.9446 1252.5021 1266.8063 1288.9483 1374.5313 1417.4527 1429.5172 1465.9940 1487.1548 1498.9061 1516.8224 1527.8183 1661.6752 1770.9341 2928.4254 2997.9081 3068.4951 3094.4928 3140.0692 3156.6777 3165.6368 3191.6820 Zero-point correction (Hartree): 0.138399 ################################################################################# anti-1-NO3-isoprene-2,3-epoxide-4-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-oxy.mmptm 2.238e+43 0.00 0.00 2.238e+43 19 isoprene1NO3-23epoxy-4-oxy.mtptt 1.943e+43 0.00 0.00 1.942e+43 16.5 isoprene1NO3-23epoxy-4-oxy.mpttm 2.661e+43 0.51 0.51 1.125e+43 9.57 isoprene1NO3-23epoxy-4-oxy.mtttm 2.880e+43 0.71 0.71 8.751e+42 7.45 isoprene1NO3-23epoxy-4-oxy.mtttt 2.331e+43 0.60 0.60 8.399e+42 7.15 isoprene1NO3-23epoxy-4-oxy.mpttt 2.538e+43 0.73 0.73 7.356e+42 6.26 isoprene1NO3-23epoxy-4-oxy.mtptp 1.094e+43 0.44 0.44 5.205e+42 4.43 isoprene1NO3-23epoxy-4-oxy.mmmtt 1.719e+43 0.78 0.78 4.598e+42 3.91 isoprene1NO3-23epoxy-4-oxy.mmmtm 2.004e+43 1.08 1.08 3.237e+42 2.75 isoprene1NO3-23epoxy-4-oxy.mmptt 1.192e+43 0.78 0.78 3.197e+42 2.72 isoprene1NO3-23epoxy-4-oxy.mmttm 2.643e+43 1.26 1.26 3.136e+42 2.67 isoprene1NO3-23epoxy-4-oxy.mtmtt 1.977e+43 1.13 1.13 2.939e+42 2.5 isoprene1NO3-23epoxy-4-oxy.mpmtm 4.033e+43 1.60 1.60 2.722e+42 2.32 isoprene1NO3-23epoxy-4-oxy.mpptm 1.324e+43 1.03 1.03 2.312e+42 1.97 isoprene1NO3-23epoxy-4-oxy.mmttt 2.710e+43 1.53 1.53 2.043e+42 1.74 isoprene1NO3-23epoxy-4-oxy.mtttp 1.504e+43 1.24 1.24 1.855e+42 1.58 isoprene1NO3-23epoxy-4-oxy.mmmtp 8.550e+42 0.91 0.91 1.828e+42 1.56 isoprene1NO3-23epoxy-4-oxy.mpptt 1.343e+43 1.19 1.19 1.798e+42 1.53 isoprene1NO3-23epoxy-4-oxy.mmptp 7.247e+42 0.88 0.88 1.633e+42 1.39 isoprene1NO3-23epoxy-4-oxy.mpmtt 1.814e+43 1.73 1.73 9.762e+41 0.83 isoprene1NO3-23epoxy-4-oxy.mpttp 1.270e+43 1.53 1.53 9.509e+41 0.809 isoprene1NO3-23epoxy-4-oxy.mmttp 1.112e+43 1.71 1.71 6.193e+41 0.527 isoprene1NO3-23epoxy-4-oxy.mtmtp 1.137e+43 1.92 1.92 4.442e+41 0.378 isoprene1NO3-23epoxy-4-oxy.mpptp 8.059e+42 2.04 2.04 2.550e+41 0.217 isoprene1NO3-23epoxy-4-oxy.mpmtp 2.287e+43 2.69 2.69 2.423e+41 0.206 Total 1.175e+44 100 isoprene1NO3-23epoxy-4-oxy.mmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96523199 Electronic state : 2-A Cartesian coordinates (Angs): C -2.182994 -1.173000 -0.317924 C -0.987335 -0.316024 -0.656992 C -0.709873 0.963162 0.008497 O -1.252365 0.915523 -1.307199 C -1.592400 1.535777 1.084119 C 0.702604 1.503954 0.068462 O 1.670450 0.687959 -0.591897 N 2.059263 -0.427685 0.140722 O 2.814190 -1.129859 -0.451671 O 1.608480 -0.553303 1.243053 O -1.889600 -2.187489 0.545853 H -3.040830 -0.582714 0.024543 H -2.533564 -1.674945 -1.238083 H -0.155688 -0.875659 -1.074272 H -1.316013 1.122815 2.054424 H -2.639130 1.323716 0.889005 H -1.473874 2.619830 1.125952 H 0.749751 2.439613 -0.487243 H 1.005257 1.675278 1.098546 Rotational constants (GHz): 1.5355200 0.8571700 0.6958100 Vibrational harmonic frequencies (cm-1): 30.0766 47.1581 68.1227 80.2146 136.7385 166.9655 244.0416 294.8197 346.6260 362.4944 419.9038 438.5500 473.6528 545.7587 666.5233 704.3594 723.7974 774.8531 821.3114 860.5671 922.4553 950.1219 986.1363 1042.6339 1072.8821 1083.1062 1104.7144 1143.3571 1151.4967 1201.2592 1254.1918 1306.3642 1326.3110 1358.1499 1378.2858 1385.5713 1417.6607 1435.4056 1478.1671 1480.1117 1503.4049 1544.5651 1767.2200 2943.9004 3039.6750 3068.3087 3106.0618 3130.7814 3152.5611 3162.2147 3179.3100 Zero-point correction (Hartree): 0.141891 isoprene1NO3-23epoxy-4-oxy.mmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96530157 Electronic state : 2-A Cartesian coordinates (Angs): C -1.954736 -1.484369 0.063618 C -0.846218 -0.603886 -0.470969 C -0.642241 0.800962 -0.096329 O -1.180950 0.437144 -1.363524 C -1.549626 1.547094 0.843749 C 0.736952 1.419873 -0.174298 O 1.747467 0.549038 -0.690708 N 2.203862 -0.387792 0.221027 O 1.760033 -0.346202 1.334654 O 3.001452 -1.139421 -0.242026 O -3.150909 -0.892754 0.322942 H -2.195187 -2.237257 -0.710711 H -1.592130 -2.065721 0.923260 H 0.021691 -1.184277 -0.775347 H -1.236844 1.380669 1.874935 H -2.579401 1.228317 0.720075 H -1.491574 2.618095 0.639820 H 0.721720 2.231433 -0.900597 H 1.043158 1.802793 0.796045 Rotational constants (GHz): 1.9831000 0.7282600 0.6545700 Vibrational harmonic frequencies (cm-1): 39.5723 69.9910 79.8064 96.6450 156.9759 188.0804 211.1035 243.2163 301.9682 356.4616 382.7346 449.0626 512.6193 665.6012 679.9800 709.2120 722.8604 762.2192 822.4615 833.4295 928.2296 937.2893 957.3050 996.6897 1048.4094 1092.6859 1105.3356 1133.3535 1153.7239 1220.8128 1253.9553 1321.6170 1325.0614 1356.6029 1380.9120 1381.6040 1415.7237 1432.2919 1476.4290 1479.8477 1502.8333 1544.1316 1759.7789 2930.9776 3007.3124 3063.2754 3106.1183 3126.0030 3131.7829 3162.7537 3180.3546 Zero-point correction (Hartree): 0.141696 isoprene1NO3-23epoxy-4-oxy.mmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96531087 Electronic state : 2-A Cartesian coordinates (Angs): C -2.206337 -0.921822 0.394655 C -1.023633 -0.330054 -0.331683 C -0.555584 1.039770 -0.094245 O -1.282582 0.706179 -1.268137 C -1.234266 1.965195 0.881491 C 0.889554 1.415504 -0.344931 O 1.707074 0.335864 -0.801215 N 2.054045 -0.562824 0.195738 O 2.695993 -1.479243 -0.204636 O 1.680220 -0.327459 1.311680 O -2.593866 -2.143597 -0.078844 H -1.945315 -1.095971 1.454347 H -3.058732 -0.231236 0.405975 H -0.319753 -1.078490 -0.684002 H -0.831404 1.814053 1.883364 H -2.307549 1.799720 0.897869 H -1.058846 3.004084 0.597068 H 0.937983 2.123214 -1.171242 H 1.332192 1.858888 0.543938 Rotational constants (GHz): 1.5184900 0.8227700 0.6548700 Vibrational harmonic frequencies (cm-1): 31.9096 48.5303 71.0164 93.9510 151.4335 184.6691 214.2928 264.3925 333.4770 354.1396 410.5578 456.1489 486.2541 514.0604 630.3948 666.6707 720.7550 763.6120 823.1299 876.4483 926.9662 940.5561 970.3216 1012.5997 1079.5263 1092.5285 1122.2480 1143.5806 1144.9535 1185.8070 1257.6408 1301.4276 1326.4889 1360.2430 1373.1264 1383.3610 1416.5265 1436.1676 1481.2811 1482.7350 1500.1958 1543.7275 1763.4738 2945.2758 3032.4590 3066.5999 3106.0871 3128.8710 3151.1088 3161.4680 3175.4262 Zero-point correction (Hartree): 0.141494 isoprene1NO3-23epoxy-4-oxy.mmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09204901 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98527368 T1 diagnostic: 0.017098 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95939176 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96831309 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96186376 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.96981019 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74098182 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73694317 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96659832 Electronic state : 2-A Cartesian coordinates (Angs): C -2.587883 -0.906012 -0.420793 C -1.154728 -0.646195 -0.027173 C -0.586818 0.705996 0.032641 O -0.301774 -0.159236 -1.055398 C -1.368774 1.954622 -0.260514 C 0.591407 0.944189 0.958413 O 1.432235 -0.200793 1.035472 N 2.321233 -0.332809 -0.036553 O 2.506064 0.623382 -0.726918 O 2.813547 -1.412755 -0.086561 O -3.455696 -0.867592 0.632546 H -2.913649 -0.252036 -1.238984 H -2.679099 -1.929268 -0.827215 H -0.704828 -1.406065 0.604228 H -1.731064 2.398633 0.667476 H -2.220383 1.755412 -0.903768 H -0.725462 2.679217 -0.760533 H 1.165242 1.813891 0.645311 H 0.246372 1.090217 1.980782 Rotational constants (GHz): 2.2062700 0.6708300 0.6036300 Vibrational harmonic frequencies (cm-1): 28.1761 48.2555 62.9318 103.7676 126.5548 147.6172 227.4699 291.5038 344.8920 365.8646 416.6986 442.6828 468.8226 549.4167 668.0833 689.0165 707.2641 744.2724 814.3870 846.4609 913.7762 945.2012 990.3112 1017.3703 1065.2968 1072.3799 1101.6667 1152.2544 1156.2919 1195.4416 1254.5921 1307.6713 1312.5501 1360.2086 1379.2902 1386.8235 1422.6803 1434.7271 1476.6141 1487.6620 1498.0510 1546.3612 1780.5404 2947.6818 3028.0492 3070.6409 3106.5413 3132.9892 3154.9585 3157.6620 3177.0464 Zero-point correction (Hartree): 0.141537 isoprene1NO3-23epoxy-4-oxy.mmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96551088 Electronic state : 2-A Cartesian coordinates (Angs): C -2.523926 -1.157949 0.350426 C -1.085506 -0.695639 0.413500 C -0.618873 0.674192 0.158162 O -0.443973 -0.356977 -0.801891 C -1.519569 1.820805 -0.203353 C 0.673769 1.120712 0.815450 O 1.576595 0.033544 0.985590 N 2.309413 -0.292356 -0.161307 O 2.364745 0.517771 -1.035380 O 2.825429 -1.359724 -0.079804 O -3.345857 -0.528877 -0.531113 H -2.524567 -2.209137 0.003870 H -2.957577 -1.191224 1.359942 H -0.478389 -1.309228 1.075225 H -1.795876 2.380000 0.691659 H -2.419462 1.471475 -0.698969 H -0.992102 2.496577 -0.877795 H 1.145062 1.916328 0.242269 H 0.486142 1.473074 1.828628 Rotational constants (GHz): 2.2957100 0.6856300 0.6159000 Vibrational harmonic frequencies (cm-1): 47.8139 57.6503 87.4640 110.5382 149.9141 187.2965 204.0140 243.6038 310.4621 366.4091 397.1726 417.2865 528.2591 667.1393 683.9928 694.1098 731.7553 794.3907 812.6981 832.4652 911.2108 937.6252 954.5220 1006.4532 1053.2330 1094.2280 1103.1938 1139.2398 1159.7488 1222.3151 1253.4867 1310.1244 1332.3076 1361.2291 1381.8707 1384.1968 1418.9047 1429.7856 1474.7326 1485.1539 1503.5700 1543.7513 1780.0057 2927.4751 3008.4439 3066.2787 3104.8102 3127.5404 3131.6341 3155.6810 3180.4922 Zero-point correction (Hartree): 0.141856 isoprene1NO3-23epoxy-4-oxy.mmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96535020 Electronic state : 2-A Cartesian coordinates (Angs): C -2.736532 -0.473063 -0.015627 C -1.249440 -0.364109 0.217910 C -0.513052 0.899291 0.092992 O -0.442575 -0.084806 -0.922102 C -1.176672 2.202704 -0.257929 C 0.770818 1.074418 0.881262 O 1.470042 -0.156141 1.014818 N 2.238061 -0.505400 -0.102807 O 2.464131 0.345234 -0.909310 O 2.600002 -1.635545 -0.067356 O -3.220312 -1.749556 0.040558 H -3.291337 0.076085 0.766490 H -3.023765 -0.002462 -0.965031 H -0.845613 -1.135557 0.866870 H -1.401554 2.771351 0.645455 H -2.100124 2.044907 -0.808083 H -0.507805 2.799366 -0.878846 H 1.410379 1.825401 0.421788 H 0.552356 1.369764 1.906499 Rotational constants (GHz): 1.8591700 0.7156500 0.5921800 Vibrational harmonic frequencies (cm-1): 43.3366 58.6051 64.1571 113.1427 145.9730 161.9569 206.4224 265.7190 343.9436 351.2774 404.4310 461.7711 465.5121 542.5195 655.1238 686.3996 688.7260 754.5431 814.6902 882.4989 914.9883 938.2824 968.9232 1013.8836 1082.9316 1101.4190 1115.3515 1130.9937 1156.8107 1191.5116 1255.4169 1304.8549 1315.6874 1370.9549 1374.1920 1384.8246 1420.6263 1432.6688 1477.7431 1485.0690 1497.6322 1544.0672 1782.0927 2948.4770 3023.3279 3068.3584 3102.6298 3131.0324 3152.9832 3155.3292 3171.0774 Zero-point correction (Hartree): 0.141531 isoprene1NO3-23epoxy-4-oxy.mmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96477171 Electronic state : 2-A Cartesian coordinates (Angs): C 2.861993 -0.860687 0.125031 C 1.390068 -0.607190 0.345125 C 0.795698 0.722784 0.163294 O 1.052495 0.207975 1.460043 C 1.597233 1.923720 -0.266071 C -0.666942 0.874914 -0.176417 O -1.322265 -0.369339 0.078330 N -2.689834 -0.336191 -0.111856 O -3.219313 -1.376154 0.117500 O -3.171651 0.698689 -0.478023 O 3.167975 -1.189700 -1.163939 H 3.482802 -0.032999 0.488846 H 3.178204 -1.732633 0.725211 H 0.751112 -1.471847 0.207719 H 1.688139 1.953617 -1.351836 H 2.591051 1.902428 0.170183 H 1.106380 2.840368 0.063581 H -1.106675 1.653785 0.446870 H -0.788395 1.147607 -1.224639 Rotational constants (GHz): 2.1924400 0.5606000 0.5066600 Vibrational harmonic frequencies (cm-1): 35.8628 47.6860 62.5715 111.8272 126.5966 153.9827 180.4777 264.5247 286.7450 346.7494 403.4767 438.6176 461.7415 559.4780 634.1847 721.4958 764.7562 794.0891 820.7662 863.8006 960.2989 961.7594 995.6375 1032.2977 1068.7998 1077.0031 1113.6345 1146.5975 1155.8182 1196.2300 1251.1522 1298.2293 1314.7250 1364.7658 1378.1752 1389.6552 1421.9342 1442.6632 1478.3805 1500.8971 1507.3977 1546.4500 1763.0064 2947.6423 3034.4608 3071.0059 3084.5034 3132.8131 3138.4371 3175.0919 3179.9011 Zero-point correction (Hartree): 0.141722 isoprene1NO3-23epoxy-4-oxy.mmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96402517 Electronic state : 2-A Cartesian coordinates (Angs): C 2.716212 -1.151328 -0.454426 C 1.306634 -0.790500 -0.039913 C 0.789537 0.580032 0.083399 O 1.117959 -0.192317 1.227908 C 1.620435 1.809156 -0.175762 C -0.685604 0.862196 -0.075620 O -1.395437 -0.379089 -0.035943 N -2.769163 -0.247146 -0.072187 O -3.216311 0.862345 -0.149815 O -3.340766 -1.289665 -0.025713 O 3.710615 -0.287620 -0.116974 H 2.991306 -2.085240 0.071937 H 2.743647 -1.407825 -1.522858 H 0.593064 -1.575566 -0.272038 H 1.624543 2.051094 -1.238750 H 2.640012 1.655071 0.161419 H 1.200675 2.659503 0.364300 H -1.020745 1.500648 0.741914 H -0.880118 1.365772 -1.022390 Rotational constants (GHz): 2.8119400 0.5380900 0.4804000 Vibrational harmonic frequencies (cm-1): 48.0983 58.9173 94.6007 106.7593 144.6014 158.1823 212.7042 222.0700 251.0576 328.7548 347.9467 425.6237 516.5189 631.7777 688.4133 728.8601 779.3562 801.6264 820.9623 831.9334 943.3112 960.9307 965.7409 1007.7599 1053.3905 1095.9339 1108.6584 1136.9379 1157.7707 1219.9311 1248.8707 1298.4783 1329.4058 1363.1674 1377.4508 1385.6109 1419.5881 1439.1212 1477.4843 1501.0695 1507.0917 1543.4195 1761.3887 2931.4482 3008.9240 3066.4660 3084.8786 3127.7385 3138.5510 3150.2047 3184.9079 Zero-point correction (Hartree): 0.141689 isoprene1NO3-23epoxy-4-oxy.mmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96373983 Electronic state : 2-A Cartesian coordinates (Angs): C 2.895055 -0.533465 -0.343512 C 1.435535 -0.431509 0.030629 C 0.723223 0.851439 0.083203 O 1.134790 0.200730 1.270488 C 1.399873 2.159512 -0.239774 C -0.771482 0.927082 -0.111367 O -1.306803 -0.393108 -0.002702 N -2.685623 -0.450050 -0.070284 O -3.113944 -1.554137 0.035335 O -3.273550 0.583007 -0.228202 O 3.410640 -1.794172 -0.239186 H 3.040926 -0.253109 -1.402414 H 3.505106 0.172832 0.234393 H 0.869205 -1.336798 -0.157870 H 1.353441 2.364254 -1.309499 H 2.440387 2.142305 0.071590 H 0.905370 2.978061 0.285049 H -1.205732 1.563609 0.659997 H -1.011632 1.342288 -1.090198 Rotational constants (GHz): 2.0849700 0.5663900 0.4750600 Vibrational harmonic frequencies (cm-1): 37.6325 53.4111 64.3107 92.6236 143.7373 160.3499 207.5745 226.1316 264.0944 323.6629 374.8232 453.0771 471.4023 526.3094 620.0822 647.6279 739.7524 793.7559 820.9317 883.1720 949.7307 961.2052 972.7771 1018.1874 1080.7352 1103.1150 1124.5679 1131.3064 1147.9964 1185.2844 1250.3033 1296.8360 1309.0121 1369.6147 1371.8213 1379.0375 1419.3355 1441.2677 1478.7733 1497.5467 1506.7687 1543.1549 1763.7552 2945.2193 3022.6962 3069.5351 3082.9407 3130.7275 3136.1988 3174.2093 3175.3381 Zero-point correction (Hartree): 0.141118 isoprene1NO3-23epoxy-4-oxy.mpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96422821 Electronic state : 2-A Cartesian coordinates (Angs): C -3.000904 -0.469860 -0.435018 C -1.592417 -0.679206 0.063287 C -0.582847 0.389572 0.069830 O -0.564262 -0.646193 -0.908620 C -0.849075 1.782671 -0.429921 C 0.520140 0.273757 1.090410 O 1.762147 0.734439 0.538913 N 2.570788 -0.249514 -0.033476 O 3.481090 0.214318 -0.641835 O 2.293509 -1.393802 0.163931 O -3.883676 -0.160811 0.559063 H -3.049392 0.254431 -1.256620 H -3.376912 -1.413060 -0.870727 H -1.497375 -1.470953 0.801917 H -1.247020 2.402618 0.373950 H -1.555199 1.778172 -1.254741 H 0.080435 2.229855 -0.780568 H 0.340205 0.945200 1.928678 H 0.629906 -0.744877 1.449305 Rotational constants (GHz): 2.8561400 0.5566400 0.5235200 Vibrational harmonic frequencies (cm-1): 24.5123 44.5448 61.3835 74.7788 116.5838 145.8156 240.2304 285.3330 306.2897 385.7532 414.8800 443.4781 480.9746 545.2031 658.1231 684.4970 755.9636 770.1082 813.6543 875.7135 918.1379 953.1748 972.4967 1043.5307 1063.8776 1072.1202 1092.0663 1124.7444 1160.5217 1198.8868 1273.6533 1296.7898 1324.4317 1367.0388 1378.6930 1393.0854 1420.9455 1433.9473 1475.0898 1482.6458 1503.4056 1543.5568 1774.8590 2947.1462 3037.8905 3075.3905 3111.5021 3136.9663 3141.0368 3177.5325 3180.9925 Zero-point correction (Hartree): 0.141711 isoprene1NO3-23epoxy-4-oxy.mpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96235292 Electronic state : 2-A Cartesian coordinates (Angs): C -3.037690 -0.699715 0.145360 C -1.551214 -0.778125 0.419469 C -0.613251 0.351869 0.327511 O -0.664607 -0.665716 -0.669335 C -1.012139 1.738418 -0.095612 C 0.626145 0.276523 1.185078 O 1.761463 0.762318 0.454752 N 2.513150 -0.209554 -0.208360 O 3.309264 0.266929 -0.951633 O 2.309771 -1.357080 0.052251 O -3.450152 0.178572 -0.806206 H -3.359714 -1.682508 -0.248319 H -3.590974 -0.572964 1.086678 H -1.305100 -1.576181 1.118368 H -1.324478 2.320743 0.772108 H -1.821817 1.705904 -0.817308 H -0.156305 2.237571 -0.549898 H 0.550695 0.953944 2.034493 H 0.818633 -0.733642 1.532931 Rotational constants (GHz): 2.6951600 0.5905500 0.5558400 Vibrational harmonic frequencies (cm-1): 24.4442 54.9608 71.5954 88.2812 144.5044 172.3103 201.2325 276.7337 287.1399 316.7829 404.8368 429.5323 525.2916 656.2451 681.4422 697.3782 757.8257 780.7361 813.6153 848.0733 913.2542 940.0716 958.8322 982.5270 1065.3138 1068.7110 1095.7737 1124.8741 1149.9786 1222.5450 1268.0589 1300.4363 1343.1744 1364.9137 1376.4913 1387.2631 1417.6560 1433.0160 1474.4710 1482.0505 1505.4822 1539.2006 1775.1731 2930.4571 3008.3045 3071.4044 3108.0868 3111.1891 3134.8206 3178.6695 3182.6103 Zero-point correction (Hartree): 0.141583 isoprene1NO3-23epoxy-4-oxy.mpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96336838 Electronic state : 2-A Cartesian coordinates (Angs): C -3.054688 0.333104 -0.157863 C -1.791844 -0.358386 0.300260 C -0.450959 0.216343 0.122845 O -0.914076 -0.838641 -0.702478 C -0.226166 1.546836 -0.543653 C 0.574666 -0.181044 1.163800 O 1.882660 0.359412 0.934522 N 2.565564 -0.208580 -0.131544 O 2.021570 -1.095333 -0.721563 O 3.632329 0.285990 -0.315992 O -4.195780 -0.383045 0.065429 H -3.199842 1.282152 0.389189 H -2.985856 0.613836 -1.217222 H -1.955673 -1.049571 1.124492 H -0.113455 2.334083 0.201919 H -1.051581 1.796573 -1.204353 H 0.685038 1.519162 -1.141175 H 0.325291 0.261079 2.127077 H 0.617455 -1.265436 1.249209 Rotational constants (GHz): 3.3626300 0.5229500 0.5108800 Vibrational harmonic frequencies (cm-1): 32.3230 54.1705 61.9938 95.2804 149.3498 177.4884 205.4152 286.9617 322.8808 354.2694 381.8246 411.2151 458.6411 533.9881 603.5944 671.3578 711.0660 765.4721 822.9632 874.9991 927.1843 947.5736 964.5845 1018.3474 1067.2856 1086.0522 1110.5142 1123.6982 1146.6352 1193.5673 1281.2643 1302.6793 1321.1951 1363.0422 1373.0101 1381.7018 1414.9333 1429.0817 1472.5350 1475.8611 1499.0817 1539.2154 1767.7540 2945.8566 3020.8528 3074.9702 3100.8197 3126.6870 3137.9474 3158.9448 3172.4218 Zero-point correction (Hartree): 0.141065 isoprene1NO3-23epoxy-4-oxy.mpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96541686 Electronic state : 2-A Cartesian coordinates (Angs): C 3.171243 0.096726 0.227355 C 1.933356 -0.599631 -0.281505 C 0.569827 -0.220404 0.117565 O 1.209084 -1.376494 0.653634 C 0.269284 0.885408 1.089545 C -0.507643 -0.544866 -0.886383 O -1.754546 -0.855369 -0.244082 N -2.639038 0.201671 -0.094747 O -2.334251 1.265292 -0.556322 O -3.625786 -0.105068 0.493185 O 3.644949 1.048572 -0.627807 H 3.043731 0.492340 1.241663 H 3.988726 -0.641618 0.316432 H 2.064534 -1.062330 -1.257026 H 0.095420 1.822153 0.562172 H 1.082203 1.014449 1.797537 H -0.627245 0.641899 1.660663 H -0.650042 0.266265 -1.595317 H -0.256070 -1.463711 -1.411209 Rotational constants (GHz): 2.8822100 0.5340200 0.5061100 Vibrational harmonic frequencies (cm-1): 34.5176 55.7062 64.2045 99.5834 140.0661 210.0381 236.9471 267.4788 325.4341 386.6672 422.1069 440.1212 479.5541 543.7241 664.2596 690.3071 736.9370 765.3658 816.3997 868.5401 920.4184 958.3705 976.1306 1036.5676 1059.1332 1079.6320 1097.4881 1122.1938 1158.7521 1200.0841 1278.5199 1301.0873 1327.2058 1367.3288 1376.5529 1388.5091 1422.3807 1435.0863 1471.0423 1477.2698 1511.5601 1542.6557 1763.7323 2945.7715 3040.1874 3078.9171 3116.9559 3128.5997 3143.9565 3177.0941 3180.4864 Zero-point correction (Hartree): 0.142002 isoprene1NO3-23epoxy-4-oxy.mpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96367143 Electronic state : 2-A Cartesian coordinates (Angs): C -3.199567 0.007808 0.463944 C -1.915303 -0.780410 0.317550 C -0.598224 -0.204291 0.006895 O -1.355315 -0.919870 -0.967330 C -0.372099 1.257975 -0.255238 C 0.583053 -0.984098 0.531565 O 1.733910 -0.836840 -0.314832 N 2.626749 0.160810 0.044759 O 3.520627 0.277793 -0.730201 O 2.419515 0.769909 1.056408 O -3.358215 1.093411 -0.337816 H -4.037182 -0.654850 0.174332 H -3.378664 0.249813 1.521086 H -1.932460 -1.698923 0.903622 H -0.083203 1.768363 0.662686 H -1.265993 1.715286 -0.667312 H 0.433348 1.380005 -0.980826 H 0.836162 -0.692633 1.547481 H 0.369405 -2.049859 0.487499 Rotational constants (GHz): 2.9756900 0.5510900 0.5225700 Vibrational harmonic frequencies (cm-1): 46.3847 60.4740 81.2284 95.4505 166.0292 196.4190 223.0873 250.9672 300.4973 320.3581 394.9942 441.2689 525.2237 661.0319 689.9580 696.7901 754.5248 790.6002 816.5071 844.2593 919.5246 938.6143 966.1752 980.9259 1059.9267 1083.6195 1095.1182 1130.3947 1144.9967 1222.4008 1274.5790 1304.2247 1349.1373 1364.7929 1374.0266 1384.7918 1417.2963 1432.4127 1468.2602 1473.8836 1511.3884 1538.4503 1763.5378 2928.4183 3007.4690 3073.3252 3101.3774 3115.0959 3138.2190 3174.4108 3180.5364 Zero-point correction (Hartree): 0.141869 isoprene1NO3-23epoxy-4-oxy.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96471762 Electronic state : 2-A Cartesian coordinates (Angs): C 3.068579 0.525428 -0.059101 C 1.905031 -0.425809 -0.213440 C 0.518701 -0.047989 0.092451 O 1.271216 -0.872234 0.973768 C 0.154936 1.317862 0.609004 C -0.550595 -0.794454 -0.664642 O -1.757638 -0.917506 0.104884 N -2.712725 0.064200 -0.106972 O -3.663593 -0.060300 0.595283 O -2.493783 0.897150 -0.941650 O 4.283144 -0.030918 -0.341798 H 2.970019 1.375345 -0.758072 H 3.083071 0.971762 0.943787 H 2.083977 -1.205231 -0.950402 H -0.122106 1.978305 -0.211577 H 0.982621 1.754884 1.160747 H -0.694286 1.245588 1.289324 H -0.770964 -0.324526 -1.619392 H -0.237947 -1.825295 -0.815142 Rotational constants (GHz): 3.4789200 0.4908600 0.4748700 Vibrational harmonic frequencies (cm-1): 37.6168 57.3653 65.3926 95.5620 145.8413 200.6690 221.7199 277.0565 291.5682 354.3220 409.4555 428.7248 471.4035 566.4275 651.5454 688.8055 705.4340 760.7189 816.7518 889.8161 921.1429 945.0386 968.5507 1014.4087 1075.7962 1084.2601 1110.2079 1124.8983 1139.9210 1193.3207 1279.5496 1300.3141 1330.4347 1368.5956 1372.5589 1381.0693 1420.3281 1430.9431 1468.8175 1474.6767 1504.2468 1539.2090 1762.6623 2946.8796 3025.2395 3075.2964 3117.5255 3132.0478 3140.7447 3172.6789 3177.4327 Zero-point correction (Hartree): 0.141554 isoprene1NO3-23epoxy-4-oxy.mpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96601877 Electronic state : 2-A Cartesian coordinates (Angs): C 3.295064 -0.101998 0.229805 C 1.866586 -0.499453 0.509062 C 0.712997 0.274535 0.026190 O 1.133814 0.336771 1.384575 C 0.841503 1.533436 -0.785777 C -0.554620 -0.510175 -0.178051 O -1.633154 0.395640 0.107013 N -2.888586 -0.157323 -0.048793 O -3.770799 0.605403 0.185631 O -2.946614 -1.305096 -0.391693 O 3.817348 -0.707836 -0.875869 H 3.426207 0.985827 0.195427 H 3.934093 -0.434036 1.067852 H 1.728877 -1.565504 0.671254 H 0.815938 1.297372 -1.849914 H 1.767943 2.053702 -0.563486 H 0.012242 2.202294 -0.562021 H -0.638147 -0.859643 -1.206906 H -0.600996 -1.355878 0.504711 Rotational constants (GHz): 3.0952900 0.4730200 0.4580300 Vibrational harmonic frequencies (cm-1): 36.8553 54.0336 59.5021 87.4573 124.7100 163.3420 182.4178 264.1634 285.8994 368.7912 406.8244 427.3933 471.8897 550.2159 636.9995 718.8776 769.3894 804.2421 821.9139 876.8137 956.0318 971.8923 976.7912 1041.6506 1067.6091 1083.1238 1092.4144 1132.3017 1159.4629 1198.1424 1265.6242 1282.9731 1321.8029 1366.1904 1376.4036 1392.8650 1427.0162 1438.8367 1476.5022 1497.5979 1505.4555 1545.0175 1761.5967 2947.0925 3040.4477 3080.1251 3093.8345 3133.7710 3147.3290 3156.5610 3181.6018 Zero-point correction (Hartree): 0.141770 isoprene1NO3-23epoxy-4-oxy.mpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96426529 Electronic state : 2-A Cartesian coordinates (Angs): C 3.281316 -0.622362 -0.204575 C 1.823532 -0.891140 0.103264 C 0.730090 0.074478 -0.089284 O 1.238729 -0.235410 1.203957 C 0.936920 1.475830 -0.592916 C -0.623093 -0.527921 -0.362171 O -1.584872 0.374936 0.206905 N -2.896554 -0.014046 0.026490 O -3.091733 -1.038254 -0.567142 O -3.681918 0.744177 0.498886 O 3.741826 0.636768 0.017414 H 3.890332 -1.246880 0.476198 H 3.527854 -0.976895 -1.215382 H 1.576574 -1.949000 0.024944 H 0.804130 1.506624 -1.674989 H 1.929479 1.835262 -0.340858 H 0.200676 2.138700 -0.140925 H -0.804477 -0.618168 -1.433114 H -0.717530 -1.502354 0.112620 Rotational constants (GHz): 3.4876900 0.4822500 0.4591500 Vibrational harmonic frequencies (cm-1): 46.1783 57.5679 78.7551 115.4958 138.9941 155.3190 201.0968 236.3859 258.7357 312.8978 379.5573 410.3193 525.8261 632.4458 692.9923 723.8157 782.1250 801.0978 822.3830 846.8396 941.6149 958.3892 976.1853 986.0236 1067.2426 1082.7632 1095.7898 1132.8540 1147.1581 1222.0802 1265.1544 1284.6572 1340.9003 1363.4317 1372.9849 1385.4447 1422.5506 1437.8591 1475.8013 1498.0106 1507.4496 1540.9135 1760.0710 2931.3568 3006.5933 3075.6757 3091.7443 3110.1687 3142.8816 3154.5103 3180.1439 Zero-point correction (Hartree): 0.141650 isoprene1NO3-23epoxy-4-oxy.mpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96512474 Electronic state : 2-A Cartesian coordinates (Angs): C 3.255416 0.044647 -0.221496 C 1.874947 -0.488007 0.084535 C 0.657981 0.319854 -0.076004 O 1.205857 0.060404 1.207865 C 0.696149 1.747300 -0.553042 C -0.609968 -0.437507 -0.362823 O -1.673254 0.336199 0.216120 N -2.930662 -0.200985 0.022296 O -3.001512 -1.231014 -0.587932 O -3.800464 0.453311 0.501831 O 4.262303 -0.841864 0.032527 H 3.348465 0.288922 -1.294902 H 3.440904 0.987357 0.309864 H 1.801620 -1.569045 -0.002713 H 0.544870 1.788869 -1.632265 H 1.647191 2.214716 -0.313405 H -0.097761 2.319088 -0.075740 H -0.778071 -0.534376 -1.435323 H -0.583182 -1.422646 0.098106 Rotational constants (GHz): 3.3728900 0.4533000 0.4309400 Vibrational harmonic frequencies (cm-1): 37.6950 56.2634 60.3253 91.6464 137.3756 152.5884 214.4759 239.8731 263.3109 329.4386 387.9655 429.2599 463.8853 559.3426 628.7567 654.2776 737.8228 801.6914 822.0948 894.2950 950.6164 955.6520 973.7308 1023.1553 1075.2138 1088.9313 1113.8001 1131.3524 1137.3208 1192.8040 1264.6821 1287.8157 1320.9441 1368.1390 1372.7087 1379.7920 1424.5835 1435.8979 1477.4330 1495.3068 1504.0971 1542.0730 1761.9419 2948.3291 3020.3552 3077.0577 3092.6287 3138.4860 3145.3562 3156.5541 3174.3756 Zero-point correction (Hartree): 0.141232 isoprene1NO3-23epoxy-4-oxy.mtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96382152 Electronic state : 2-A Cartesian coordinates (Angs): C 2.825406 -0.269935 0.940498 C 1.724103 0.675687 0.513158 C 0.610177 0.330297 -0.381639 O 1.709483 1.116301 -0.829217 C 0.433287 -1.029751 -0.994757 C -0.639605 1.171563 -0.253590 O -1.543835 0.605807 0.707640 N -2.540506 -0.217676 0.202000 O -3.207157 -0.705290 1.057715 O -2.625173 -0.341134 -0.985871 O 3.241949 -1.192136 0.032798 H 3.732923 0.330859 1.139694 H 2.573658 -0.733077 1.904972 H 1.545394 1.459479 1.247259 H -0.187461 -1.656655 -0.353221 H 1.394111 -1.514029 -1.138861 H -0.066158 -0.937500 -1.958883 H -0.393386 2.150663 0.151047 H -1.137885 1.288447 -1.212547 Rotational constants (GHz): 2.4613000 0.5734900 0.5619400 Vibrational harmonic frequencies (cm-1): 36.4336 56.3902 85.4255 90.1344 172.2044 188.2131 217.8021 245.0933 283.1861 340.4815 442.4933 446.9858 470.7224 672.6444 679.8026 696.5336 725.6441 786.0348 815.2690 850.9123 918.3896 942.4063 976.3049 993.7924 1055.6139 1078.4757 1090.2969 1122.1043 1160.5948 1215.8671 1278.5460 1289.5699 1350.4612 1367.4757 1373.2031 1383.8587 1419.7440 1428.2397 1476.2613 1490.3369 1503.8312 1540.4968 1765.6509 2931.4156 3008.7415 3071.4554 3113.3835 3116.6406 3135.9754 3173.6725 3176.4687 Zero-point correction (Hartree): 0.141820 isoprene1NO3-23epoxy-4-oxy.mtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96462245 Electronic state : 2-A Cartesian coordinates (Angs): C -2.780920 -0.543655 0.585947 C -1.753150 -0.134764 -0.440298 C -0.517182 0.581839 -0.100188 O -1.615782 1.258180 -0.692666 C -0.166434 0.955336 1.314355 C 0.636589 0.457020 -1.067800 O 1.477969 -0.655893 -0.729004 N 2.578546 -0.370420 0.066913 O 2.782863 0.772498 0.361633 O 3.196955 -1.343306 0.357905 O -3.925947 -1.060389 0.048429 H -2.378536 -1.345077 1.231181 H -3.023376 0.286046 1.261980 H -1.762922 -0.755332 -1.332306 H 0.430053 0.170901 1.781722 H -1.062845 1.107399 1.909469 H 0.419075 1.873865 1.324861 H 0.263727 0.220272 -2.061517 H 1.223115 1.371488 -1.106240 Rotational constants (GHz): 2.5105400 0.5359400 0.5136500 Vibrational harmonic frequencies (cm-1): 31.5380 58.8204 63.4467 87.2326 159.5607 177.9819 203.8695 268.7742 284.5779 378.5220 436.8563 450.1458 484.4651 490.3402 616.8701 675.4631 689.7950 765.1283 815.7796 896.5436 918.6668 941.6317 986.6737 1009.1781 1075.4740 1081.2274 1114.1551 1119.7579 1147.7882 1186.2538 1274.5049 1296.0750 1322.8801 1369.9313 1371.9589 1387.2495 1419.9683 1427.1966 1476.0452 1484.7459 1498.4515 1541.6823 1765.3783 2950.4927 3026.9092 3074.3599 3116.6695 3139.7802 3143.9601 3171.1882 3173.7644 Zero-point correction (Hartree): 0.141360 isoprene1NO3-23epoxy-4-oxy.mtptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96608266 Electronic state : 2-A Cartesian coordinates (Angs): C -2.347649 -1.211047 -0.153805 C -1.328293 -0.289250 -0.783638 C -0.548961 0.724267 -0.063845 O -1.647745 1.084291 -0.895665 C -0.673910 0.985078 1.410907 C 0.750383 1.183393 -0.689922 O 1.904588 0.824180 0.082491 N 2.240847 -0.516206 0.034317 O 1.601349 -1.225566 -0.692334 O 3.154992 -0.794988 0.741613 O -3.074092 -0.720735 0.885997 H -3.109240 -1.455811 -0.917979 H -1.879150 -2.173437 0.097002 H -0.867184 -0.720718 -1.668875 H -0.004145 0.333527 1.972531 H -1.694540 0.819606 1.741055 H -0.395122 2.017110 1.628208 H 0.850450 0.829274 -1.713396 H 0.790832 2.271797 -0.673771 Rotational constants (GHz): 2.0780500 0.6827000 0.6378600 Vibrational harmonic frequencies (cm-1): 38.4905 55.5972 83.5237 100.8325 140.7023 195.1958 200.4573 267.6845 278.0944 366.5631 395.1928 443.6475 468.4819 660.6255 683.4364 711.5194 733.1283 780.7739 823.3586 844.8988 928.0872 942.4594 974.4355 994.3575 1055.6460 1072.2880 1093.9993 1123.2077 1166.1653 1215.1031 1282.0212 1286.3065 1353.2710 1367.2318 1369.6727 1385.9429 1415.5896 1428.0633 1475.6165 1484.7039 1500.7294 1544.5665 1760.6814 2932.6347 3006.8813 3068.6951 3104.2245 3130.6848 3131.5332 3162.2573 3179.4186 Zero-point correction (Hartree): 0.141722 isoprene1NO3-23epoxy-4-oxy.mtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09098378 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98463781 T1 diagnostic: 0.020703 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95258946 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96520432 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.95924695 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97000244 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74561276 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73787088 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96633368 Electronic state : 2-A Cartesian coordinates (Angs): C -2.429538 -0.710719 0.532265 C -1.435192 -0.107952 -0.426021 C -0.423113 0.872058 -0.022688 O -1.586150 1.274493 -0.731658 C -0.273125 1.361409 1.392423 C 0.806947 1.026676 -0.890409 O 2.021499 0.669227 -0.216896 N 2.187873 -0.688025 -0.004310 O 1.352081 -1.426103 -0.446692 O 3.172604 -0.947683 0.609305 O -3.433267 -1.410040 -0.078023 H -1.921555 -1.448094 1.179970 H -2.849606 0.043381 1.209168 H -1.218523 -0.738258 -1.283239 H 0.389444 0.707905 1.960230 H -1.237723 1.401913 1.890505 H 0.159275 2.362529 1.398715 H 0.709489 0.475575 -1.823035 H 0.964074 2.083235 -1.103857 Rotational constants (GHz): 1.9500200 0.6742400 0.5887700 Vibrational harmonic frequencies (cm-1): 33.6275 54.2894 63.7553 89.9109 141.9309 188.8526 199.9166 266.6521 307.6643 375.9129 396.9779 444.2634 476.3379 498.1620 617.1156 663.2900 714.4866 770.9095 823.5973 887.8733 928.1993 941.4677 989.0937 1003.9096 1068.9806 1082.4125 1112.6708 1122.8175 1158.2748 1185.5451 1279.2602 1292.5085 1320.1746 1366.8840 1367.2882 1387.2651 1417.3323 1428.3968 1477.7100 1485.4828 1497.0760 1546.7174 1761.9650 2945.4719 3031.1588 3071.2572 3103.7049 3133.6179 3154.0937 3162.1963 3173.3464 Zero-point correction (Hartree): 0.141273 isoprene1NO3-23epoxy-4-oxy.mtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96557113 Electronic state : 2-A Cartesian coordinates (Angs): C 3.022880 0.535208 -0.230578 C 1.729020 -0.085534 -0.695425 C 0.751160 -0.701289 0.212387 O 1.631951 -1.496060 -0.571486 C 0.916098 -0.757497 1.704035 C -0.668744 -0.811375 -0.286250 O -1.353156 0.336796 0.235641 N -2.699956 0.379070 -0.074766 O -3.137342 -0.511481 -0.747241 O -3.257012 1.325766 0.381407 O 2.969265 1.895265 -0.140598 H 3.397768 0.082113 0.694545 H 3.807650 0.329852 -0.981377 H 1.358606 0.318556 -1.633808 H 0.438690 0.105001 2.166897 H 1.964075 -0.779270 1.987333 H 0.442591 -1.660882 2.090246 H -0.700624 -0.807974 -1.373965 H -1.141195 -1.720251 0.086685 Rotational constants (GHz): 2.1020400 0.5476000 0.5031200 Vibrational harmonic frequencies (cm-1): 36.3776 49.2046 60.1093 88.8203 129.4084 167.6872 195.5141 262.7225 279.3717 364.9412 414.4484 441.4446 470.7362 520.6368 642.6674 709.7273 741.9076 786.2429 821.7275 881.1626 954.8138 975.2547 995.1921 1030.2044 1068.2952 1079.4498 1101.2287 1143.0692 1156.6117 1194.1837 1249.5342 1284.3015 1315.9247 1370.9383 1372.6406 1387.8249 1427.8871 1432.5153 1480.4239 1496.0464 1519.1375 1546.6991 1764.0557 2942.1412 3037.8755 3075.7648 3089.3653 3139.3795 3141.7874 3152.3015 3180.3625 Zero-point correction (Hartree): 0.141634 isoprene1NO3-23epoxy-4-oxy.mtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96485635 Electronic state : 2-A Cartesian coordinates (Angs): C -2.825128 -0.656653 -0.915724 C -1.587338 0.210966 -0.853756 C -0.748844 0.403466 0.337461 O -1.651189 1.408922 -0.108021 C -1.021131 -0.237094 1.668036 C 0.685887 0.806206 0.095149 O 1.422159 -0.425303 0.021721 N 2.784658 -0.260446 -0.141019 O 3.379604 -1.290028 -0.187318 O 3.198200 0.861687 -0.218013 O -3.593197 -0.725128 0.203841 H -3.505099 -0.228926 -1.676438 H -2.568580 -1.656262 -1.293842 H -1.099878 0.308304 -1.822268 H -0.466402 -1.171119 1.751108 H -2.081076 -0.430154 1.799484 H -0.688227 0.429208 2.465140 H 0.783876 1.357914 -0.837781 H 1.067482 1.411616 0.917059 Rotational constants (GHz): 2.7307200 0.5089500 0.4944600 Vibrational harmonic frequencies (cm-1): 40.7185 55.6258 72.3524 119.7269 138.6971 168.4404 199.3762 244.5089 250.7422 332.0054 375.4858 452.7377 471.3736 642.1574 692.0833 725.4051 764.4377 801.0312 821.9211 855.3553 945.2413 955.6449 987.4112 998.8835 1063.3567 1086.8812 1098.4816 1130.2045 1157.9188 1218.2292 1249.9351 1283.4821 1352.8021 1367.7999 1371.8512 1383.5751 1424.5479 1431.6546 1479.2331 1499.0990 1521.1985 1543.5908 1762.0474 2931.7178 3008.6816 3071.0023 3092.2078 3116.8085 3136.5871 3153.6477 3181.7397 Zero-point correction (Hartree): 0.141770 isoprene1NO3-23epoxy-4-oxy.mtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96549994 Electronic state : 2-A Cartesian coordinates (Angs): C -2.894798 -0.598618 0.431044 C -1.678307 -0.286752 -0.404789 C -0.676117 0.714326 -0.019660 O -1.635489 0.991045 -1.027185 C -0.765017 1.513384 1.251085 C 0.710308 0.562759 -0.594084 O 1.438290 -0.219307 0.365845 N 2.767922 -0.418435 0.041162 O 3.358325 -1.056202 0.853650 O 3.159239 0.055088 -0.987426 O -3.785210 -1.437803 -0.177142 H -2.596650 -1.117672 1.359465 H -3.402778 0.318715 0.754951 H -1.367932 -1.109046 -1.043769 H -0.194550 1.027023 2.041515 H -1.795493 1.627658 1.575915 H -0.346824 2.507653 1.089740 H 0.678429 0.049058 -1.552755 H 1.192699 1.532503 -0.716709 Rotational constants (GHz): 2.3432300 0.4964600 0.4771700 Vibrational harmonic frequencies (cm-1): 36.1319 53.4406 66.2852 106.5904 136.5189 172.3494 192.1065 247.6257 260.3497 341.3674 400.9180 451.6207 476.1120 510.5457 634.5650 669.5081 733.0710 795.6085 821.2920 903.7501 947.8998 954.1777 992.1946 1019.8360 1083.9721 1090.5576 1115.9766 1123.9099 1145.6825 1189.0583 1246.6477 1289.0054 1318.1569 1371.4711 1373.1643 1384.0965 1425.1012 1430.6348 1482.2280 1493.7375 1518.8219 1544.9122 1763.6415 2952.7360 3027.9459 3073.1356 3091.3203 3139.2707 3141.9916 3154.3783 3172.8343 Zero-point correction (Hartree): 0.141402 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------------- TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mppm 2.695e+42 0.00 0.00 2.695e+42 26.7 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mmpm 2.603e+42 0.33 0.33 1.491e+42 14.8 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mttp 2.733e+42 0.37 0.37 1.456e+42 14.4 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mtpm 3.513e+42 0.56 0.56 1.373e+42 13.6 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.cppm 1.639e+42 0.17 0.17 1.228e+42 12.2 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.ppmm 2.350e+42 0.74 0.74 6.764e+41 6.7 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.ctmm 2.681e+42 0.97 0.97 5.186e+41 5.14 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.pppp 2.568e+42 1.11 1.11 3.919e+41 3.88 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.pmpm 2.666e+42 1.37 1.37 2.643e+41 2.62 Total 1.009e+43 100 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.cppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94550775 Electronic state : 2-A Cartesian coordinates (Angs): C -1.681067 1.574960 -0.160676 C -0.629756 0.571982 0.159337 C -1.045266 -0.824015 0.365848 C -2.519354 -1.155852 0.303620 O -3.255661 -0.272136 -0.474801 H -2.673179 0.835210 -0.384075 H -2.628343 -2.145260 -0.158917 H -2.892516 -1.216450 1.333103 H -0.442145 -1.476474 0.988846 H -1.947763 2.231570 0.663699 H -1.525241 2.101851 -1.098835 C 0.625092 1.101688 0.822527 O 1.586135 0.066118 0.989736 H 1.050047 1.925961 0.254107 H 0.408982 1.436795 1.835621 N 2.352040 -0.201757 -0.153024 O 2.357372 0.615128 -1.022278 O 2.938510 -1.231197 -0.071127 O -0.415357 -0.414598 -0.834818 Rotational constants (GHz): 2.5457000 0.6772800 0.6233500 Vibrational harmonic frequencies (cm-1): i1672.7436 51.9061 61.0911 103.9391 137.4805 200.3988 228.2825 326.0839 355.6547 390.3750 416.6733 431.2533 550.5528 616.2453 675.7270 682.2685 723.0260 752.2854 813.8010 853.1803 909.7061 925.8227 958.7615 983.5088 1044.3507 1071.1719 1095.4011 1114.9747 1138.8546 1166.4072 1203.3313 1242.6916 1262.7828 1308.5545 1324.3152 1370.9304 1378.8778 1423.7257 1449.7567 1479.8812 1481.0436 1495.8505 1534.9460 1783.0971 3005.2596 3043.4097 3105.7052 3108.6462 3157.9954 3163.3432 3190.2408 Zero-point correction (Hartree): 0.137359 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.ctmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94409792 Electronic state : 2-A Cartesian coordinates (Angs): C 1.754223 1.602968 -0.117999 C 0.793239 0.488845 0.123870 C 1.287249 -0.890914 -0.024394 C 2.710538 -1.100666 -0.491677 O 3.559700 -0.047824 -0.178095 H 2.845293 0.981335 -0.184555 H 3.108403 -1.986912 0.019332 H 2.682939 -1.309764 -1.567798 H 0.593709 -1.687945 -0.266911 H 1.623497 2.123621 -1.062621 H 1.887147 2.271207 0.729353 C -0.660109 0.849651 -0.055859 O -1.417586 -0.363395 -0.024736 H -0.981444 1.503997 0.754359 H -0.815669 1.357180 -1.007317 N -2.785787 -0.175907 -0.087310 O -3.184253 0.950927 -0.178001 O -3.399118 -1.193751 -0.047043 O 1.096981 -0.311041 1.252084 Rotational constants (GHz): 3.0354700 0.5402300 0.4900000 Vibrational harmonic frequencies (cm-1): i1660.4180 49.0755 59.1376 111.0762 134.5075 163.6439 232.6324 257.8335 313.0278 357.4130 411.2376 435.2379 548.4064 612.3045 637.4248 726.6750 745.8526 793.0637 820.4038 854.3747 928.2959 958.8888 962.1165 987.4699 1050.9958 1071.1441 1106.2933 1115.3359 1132.4607 1166.6879 1203.3214 1241.3443 1259.1526 1298.8675 1324.4231 1371.7959 1374.8662 1435.7714 1451.1639 1479.6817 1492.4251 1505.5245 1534.7916 1764.4758 3004.6802 3043.2761 3086.3197 3109.6412 3139.9197 3177.9228 3193.2140 Zero-point correction (Hartree): 0.137227 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94537034 Electronic state : 2-A Cartesian coordinates (Angs): C -1.646998 1.233347 0.909380 C -0.645497 0.761126 -0.087931 C -0.809149 -0.599415 -0.626793 C -1.917037 -1.464405 -0.067717 O -3.004215 -0.736794 0.396017 H -2.526664 0.339723 0.829312 H -2.291906 -2.105908 -0.875606 H -1.478701 -2.106503 0.705764 H 0.048993 -1.143783 -1.008990 H -1.289424 1.237639 1.935438 H -2.173803 2.142105 0.627923 C 0.702627 1.446631 -0.052743 O 1.760891 0.661104 -0.607547 H 0.681405 2.318805 -0.704176 H 0.959213 1.749542 0.958978 N 2.198259 -0.358341 0.224705 O 1.707322 -0.435656 1.316197 O 3.029453 -1.044613 -0.277143 O -1.171027 0.532591 -1.388370 Rotational constants (GHz): 2.1052100 0.7372000 0.6808800 Vibrational harmonic frequencies (cm-1): i1654.2507 30.0273 69.1844 87.9924 142.5959 201.5816 240.6284 326.6017 351.6766 376.5826 428.1236 458.3439 533.5048 617.5813 663.9259 715.4041 724.4064 756.2080 822.5555 855.4927 924.7450 927.7994 964.0447 987.7778 1031.7308 1074.1450 1099.4637 1118.3750 1131.3904 1167.8159 1208.5539 1242.9779 1263.8277 1310.4870 1327.0142 1371.1935 1379.3583 1427.5061 1447.8433 1477.1137 1481.4600 1492.4631 1535.8485 1762.8315 3006.6878 3045.5201 3107.6275 3111.2594 3155.6662 3166.5107 3193.1639 Zero-point correction (Hartree): 0.137475 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.07077032 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95969307 T1 diagnostic: 0.022210 E(MP2/Aug-CC-pVTZ) (Hartree): -624.93281550 E(MP3/Aug-CC-pVTZ) (Hartree): -624.93775106 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94387939 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.94536694 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.69953146 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68601533 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94578814 Electronic state : 2-A Cartesian coordinates (Angs): C -0.978962 0.835198 1.354471 C -0.607552 0.720441 -0.082683 C -1.257221 -0.328883 -0.882925 C -2.205746 -1.280183 -0.189814 O -2.809107 -0.735004 0.936891 H -1.973257 0.067457 1.417581 H -3.014876 -1.531914 -0.887022 H -1.648790 -2.197665 0.034993 H -0.741620 -0.730020 -1.748743 H -0.232510 0.458169 2.047762 H -1.378843 1.806269 1.637269 C 0.722361 1.290817 -0.522570 O 1.809450 0.843748 0.296912 H 0.912230 1.073397 -1.570752 H 0.732542 2.368121 -0.363657 N 2.248761 -0.445895 0.036307 O 1.752359 -1.028630 -0.886105 O 3.095000 -0.807568 0.788032 O -1.651888 1.025342 -0.995788 Rotational constants (GHz): 2.0638900 0.7033900 0.6690400 Vibrational harmonic frequencies (cm-1): i1665.0835 36.6929 55.8168 94.9521 139.5305 206.0782 226.7508 324.8569 354.9440 389.3607 410.8603 457.0395 495.3332 618.2085 662.2898 698.2535 733.8516 764.3117 820.6035 867.2226 916.4833 927.6544 972.8964 984.9553 1036.0567 1065.6255 1086.8147 1109.7184 1139.0966 1165.0138 1206.5099 1243.6643 1277.9681 1291.8744 1345.5220 1365.3851 1373.5671 1416.9618 1451.9297 1480.6401 1487.4826 1495.7190 1536.0071 1766.0721 3007.2615 3045.5470 3106.1745 3109.8278 3166.2247 3167.1420 3194.2291 Zero-point correction (Hartree): 0.137367 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94479948 Electronic state : 2-A Cartesian coordinates (Angs): C -1.174255 -0.510188 1.430945 C -0.766497 0.399671 0.325907 C -1.596498 0.424827 -0.888078 C -2.773417 -0.520651 -0.976162 O -3.294637 -0.866889 0.263861 H -2.320568 -0.864690 1.056695 H -3.580608 -0.019338 -1.525057 H -2.455522 -1.395033 -1.556371 H -1.147411 0.700713 -1.837537 H -0.568836 -1.407843 1.516962 H -1.351107 -0.009481 2.379923 C 0.683245 0.805765 0.232385 O 1.396659 -0.403312 -0.066654 H 0.824594 1.536127 -0.562051 H 1.040392 1.218933 1.175089 N 2.770388 -0.245576 -0.131838 O 3.204848 0.857512 0.040321 O 3.347441 -1.259816 -0.360981 O -1.662951 1.467893 0.064108 Rotational constants (GHz): 2.7416200 0.5312300 0.5075300 Vibrational harmonic frequencies (cm-1): i1663.8654 45.5199 55.8255 82.3335 145.0768 168.5588 246.4755 261.7989 319.3321 359.2922 418.8672 451.6963 507.2819 616.4639 648.3724 721.3175 741.2448 795.1558 821.0410 872.4777 923.2361 953.9849 971.0046 987.7979 1055.8646 1068.5622 1098.3691 1109.6194 1131.6084 1165.8888 1208.9141 1241.3722 1249.2595 1290.8607 1339.5710 1368.3979 1373.4602 1426.8707 1449.6036 1480.7029 1496.3981 1517.4803 1537.6285 1765.6416 3008.1188 3046.5673 3092.3352 3111.9999 3151.0239 3153.7686 3198.1327 Zero-point correction (Hartree): 0.137265 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.mttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94511793 Electronic state : 2-A Cartesian coordinates (Angs): C -1.064820 1.354822 -0.458253 C -0.740080 -0.030222 -0.017211 C -1.851898 -0.984518 0.136701 C -3.243811 -0.535911 -0.252699 O -3.435841 0.833169 -0.137116 H -2.317825 1.357674 -0.378516 H -3.442116 -0.903958 -1.266884 H -3.959393 -1.012607 0.429532 H -1.666058 -2.050404 0.037142 H -0.751517 2.128316 0.237351 H -0.801853 1.572433 -1.489971 C 0.622296 -0.576757 -0.335436 O 1.555995 0.369850 0.209603 H 0.767453 -1.548232 0.132709 H 0.774427 -0.655073 -1.411582 N 2.880463 0.040699 -0.008492 O 3.642554 0.834296 0.441774 O 3.103115 -0.973953 -0.608231 O -1.252883 -0.380553 1.260350 Rotational constants (GHz): 3.4293300 0.4996800 0.4741600 Vibrational harmonic frequencies (cm-1): i1642.4779 50.6231 59.2513 90.1250 151.0734 162.8198 242.7348 254.1239 318.0059 373.1842 399.3133 429.9128 558.6384 613.9984 637.6930 722.1409 746.2267 810.8576 821.6621 869.4437 929.2341 953.5198 962.7337 980.4603 1033.9869 1085.3343 1091.7714 1112.9980 1126.8216 1168.4213 1208.3246 1250.0770 1266.5674 1286.4008 1339.6855 1367.3170 1375.6257 1427.7653 1452.0349 1482.0109 1495.6505 1499.5703 1537.4824 1762.8047 3005.7802 3043.1604 3093.2691 3115.0495 3144.1917 3155.8941 3197.8697 Zero-point correction (Hartree): 0.137291 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.pmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94336001 Electronic state : 2-A Cartesian coordinates (Angs): C -0.627898 1.309746 0.278267 C -0.543973 -0.176306 0.237618 C -1.802318 -0.932643 0.107573 C -3.110509 -0.170975 0.120484 O -2.993665 1.133150 -0.336786 H -1.829914 1.501172 -0.028145 H -3.808466 -0.680323 -0.556738 H -3.520206 -0.224383 1.136780 H -1.859158 -1.950921 0.484683 H -0.461000 1.747901 1.258291 H -0.075568 1.809263 -0.514582 C 0.605524 -0.842096 0.960553 O 1.797572 -0.047587 1.003865 H 0.377842 -0.949805 2.019610 H 0.807678 -1.816128 0.517970 N 2.450840 0.082866 -0.215247 O 3.413999 0.778075 -0.153056 O 1.984842 -0.498337 -1.150808 O -0.941752 -0.758199 -0.992979 Rotational constants (GHz): 2.8410500 0.6151800 0.5972800 Vibrational harmonic frequencies (cm-1): i1644.3362 35.7058 62.3616 89.9548 143.4722 190.1831 227.4398 331.2666 351.3212 372.8804 389.0794 429.9017 546.1132 613.6747 656.7551 705.7997 742.2643 772.8535 821.6334 852.9107 918.0527 932.0135 958.5834 974.4211 1026.0288 1072.5167 1098.5176 1108.7752 1130.9665 1167.9822 1208.8471 1248.3323 1280.7529 1295.2591 1336.4714 1366.3431 1374.3418 1413.1139 1448.7769 1472.9316 1481.1469 1493.1845 1534.0755 1770.3500 3002.9870 3040.2568 3101.3342 3109.4031 3134.5999 3159.8285 3192.7874 Zero-point correction (Hartree): 0.137120 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.ppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94464965 Electronic state : 2-A Cartesian coordinates (Angs): C -0.527834 1.185385 -0.165371 C -0.605195 -0.285244 0.062350 C -1.938611 -0.870309 0.289298 C -3.130061 0.059532 0.371596 O -2.970320 1.223783 -0.365242 H -1.734006 1.476266 -0.337136 H -3.999678 -0.461433 -0.049240 H -3.330477 0.256557 1.431986 H -2.034625 -1.793247 0.854960 H -0.176357 1.757288 0.687543 H -0.050833 1.470231 -1.100675 C 0.589503 -1.007647 0.627009 O 1.732291 -0.884825 -0.235113 H 0.839875 -0.660390 1.625756 H 0.398043 -2.078296 0.634621 N 2.561177 0.197574 0.013694 O 2.306355 0.899616 0.952630 O 3.454399 0.282456 -0.764912 O -1.293600 -1.001068 -0.956482 Rotational constants (GHz): 2.8219700 0.5948200 0.5519600 Vibrational harmonic frequencies (cm-1): i1625.4475 43.2345 60.3698 96.6318 137.7305 186.1117 241.9574 283.3704 357.6996 376.5561 425.6377 449.0781 558.2103 618.0318 670.5004 693.9091 744.8041 765.7001 816.4787 872.4441 919.8862 929.5016 957.5157 980.4137 1019.6468 1069.6853 1097.3314 1110.5756 1129.9218 1167.7127 1207.9614 1248.5293 1276.9665 1296.2953 1349.9409 1367.0650 1376.6293 1418.6706 1452.0339 1470.6122 1480.8811 1493.0207 1538.6504 1763.5355 3004.0572 3041.2145 3113.0505 3115.7277 3140.6324 3176.2493 3201.1378 Zero-point correction (Hartree): 0.137404 TS.isoprene1NO3-23epoxy-4OE.1-5HshiftCH3.pppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94415916 Electronic state : 2-A Cartesian coordinates (Angs): C -0.543887 -1.022502 -0.771702 C -0.627550 0.392386 -0.314187 C -1.780878 0.769000 0.517763 C -2.780685 -0.299351 0.900005 O -2.853987 -1.335738 -0.022067 H -1.699922 -1.437116 -0.511597 H -2.527108 -0.651120 1.907263 H -3.777861 0.156996 0.937300 H -1.690203 1.593743 1.218405 H -0.435433 -1.146557 -1.846120 H 0.137517 -1.645823 -0.199187 C 0.635520 1.220244 -0.236966 O 1.577300 0.661922 0.686960 H 1.090505 1.328322 -1.218139 H 0.408608 2.203015 0.169738 N 2.498568 -0.225855 0.144724 O 2.461817 -0.423959 -1.036038 O 3.227628 -0.685142 0.963135 O -1.714158 1.135526 -0.847016 Rotational constants (GHz): 2.4305300 0.6131800 0.5851800 Vibrational harmonic frequencies (cm-1): i1650.2708 42.0969 59.9089 87.5247 140.1705 196.4068 223.5848 292.8777 362.4310 424.2336 437.8496 463.1241 492.7763 623.6377 673.5233 689.7925 731.8813 761.2813 815.9980 870.0545 914.2843 925.6026 971.4130 983.0746 1048.9207 1067.2258 1083.8612 1110.9913 1136.9700 1165.6054 1212.8514 1246.2322 1279.2642 1291.5412 1347.2120 1367.6052 1374.4318 1417.7016 1448.2773 1482.0033 1490.2752 1496.2705 1540.3797 1766.9637 3008.2084 3045.7840 3113.2365 3116.6166 3149.3309 3173.5244 3195.9223 Zero-point correction (Hartree): 0.137512 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------------- TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmmtp 3.865e+43 0.14 0.14 3.040e+43 16.2 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmptm 2.884e+43 0.00 0.00 2.884e+43 15.4 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtppp 7.453e+43 0.57 0.57 2.831e+43 15.1 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtptm 4.475e+43 0.62 0.62 1.561e+43 8.34 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmtmp 4.971e+43 0.78 0.78 1.336e+43 7.14 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpttm 3.892e+43 0.64 0.64 1.313e+43 7.01 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmttm 2.992e+43 0.54 0.54 1.207e+43 6.45 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mttpp 1.176e+44 1.55 1.55 8.555e+42 4.57 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtptt 6.801e+43 1.43 1.43 6.061e+42 3.24 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpmtm 2.530e+43 1.03 1.03 4.460e+42 2.38 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpptm 2.574e+43 1.06 1.06 4.327e+42 2.31 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtttm 5.469e+43 1.54 1.54 4.080e+42 2.18 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmmtt 3.473e+43 1.30 1.30 3.884e+42 2.07 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpttt 4.085e+43 1.56 1.56 2.941e+42 1.57 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtmtm 9.300e+43 2.15 2.15 2.469e+42 1.32 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmptt 3.062e+43 1.49 1.49 2.455e+42 1.31 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtttt 5.349e+43 2.06 2.06 1.652e+42 0.883 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpptt 2.640e+43 1.74 1.74 1.407e+42 0.752 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmttt 3.660e+43 2.04 2.04 1.165e+42 0.622 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtmtp 3.382e+43 2.10 2.10 9.827e+41 0.525 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpmtt 2.402e+43 2.01 2.01 8.062e+41 0.431 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpmtp 3.002e+43 2.87 2.87 2.361e+41 0.126 Total 1.872e+44 100 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93423818 Electronic state : 2-A Cartesian coordinates (Angs): C -2.548500 -1.558975 -0.096185 C -0.759310 -0.440319 -0.632254 C -0.518291 0.874914 -0.073991 O -0.922430 0.616077 -1.454520 C -1.515533 1.594996 0.783697 C 0.885980 1.420589 0.030902 O 1.878547 0.573242 -0.548041 N 2.225990 -0.515655 0.240887 O 1.713606 -0.605614 1.320699 O 3.010860 -1.237222 -0.284590 O -3.303570 -0.814141 0.510503 H -2.673741 -1.740110 -1.176478 H -1.905678 -2.275864 0.440339 H -0.105298 -1.267400 -0.891290 H -1.365717 1.321895 1.827917 H -2.526511 1.322715 0.498337 H -1.381621 2.673129 0.681501 H 0.963663 2.332703 -0.560108 H 1.130786 1.636548 1.068146 Rotational constants (GHz): 1.8499800 0.6770100 0.6054200 Vibrational harmonic frequencies (cm-1): i292.8263 35.8409 49.1420 65.4943 70.0900 120.8815 136.9959 221.6465 249.3802 272.8588 338.7428 361.7952 427.6179 439.0553 511.2617 628.8609 668.1872 714.4888 744.2256 801.2036 820.6130 923.0431 943.1523 987.2494 998.3389 1077.3567 1107.9754 1116.0852 1121.2068 1197.0704 1248.1256 1256.9922 1322.6131 1377.3261 1417.6156 1424.5341 1468.4780 1475.5067 1490.1402 1496.4402 1520.0379 1668.7495 1765.6610 2941.0209 3008.9666 3068.4493 3105.0413 3136.7024 3146.1643 3162.5802 3187.6309 Zero-point correction (Hartree): 0.138601 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93223330 Electronic state : 2-A Cartesian coordinates (Angs): C -2.785907 -0.872560 0.325967 C -0.921885 -0.180487 -0.532985 C -0.402549 1.084466 -0.051488 O -1.011171 0.885695 -1.359789 C -1.173638 1.939742 0.911176 C 1.071402 1.405847 -0.128885 O 1.856729 0.350507 -0.678922 N 2.077174 -0.703653 0.203693 O 1.633745 -0.597172 1.312332 O 2.695510 -1.592564 -0.282283 O -2.883067 -2.035859 -0.034202 H -2.402265 -0.618190 1.329910 H -3.316261 -0.063135 -0.203748 H -0.471840 -1.118289 -0.835343 H -0.901762 1.676761 1.933526 H -2.242702 1.795777 0.777875 H -0.943368 2.994171 0.753115 H 1.227698 2.224138 -0.831198 H 1.451759 1.687439 0.850222 Rotational constants (GHz): 1.4834600 0.7472300 0.6033500 Vibrational harmonic frequencies (cm-1): i289.7750 31.9015 48.7586 70.0211 95.6281 119.5341 133.7484 224.1944 251.4400 277.0759 339.7900 355.3087 430.2393 432.4822 510.4658 597.5389 663.1997 714.9056 749.4647 807.9935 819.8003 916.0348 922.6917 966.9947 993.9855 1075.8146 1107.8965 1111.8477 1128.3527 1189.4522 1248.0813 1259.5422 1321.7028 1377.8091 1414.8968 1425.6519 1469.4826 1474.8177 1490.1358 1500.5230 1518.6061 1662.9380 1771.4946 2926.2956 2997.0732 3068.5630 3102.9822 3134.7728 3159.4026 3170.4260 3185.0655 Zero-point correction (Hartree): 0.138437 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.05981251 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.94930157 T1 diagnostic: 0.025662 E(MP2/Aug-CC-pVTZ) (Hartree): -624.91678359 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92094052 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.93314558 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93288032 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70466888 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68568389 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93446370 Electronic state : 2-A Cartesian coordinates (Angs): C -3.104792 -1.101780 -0.240288 C -0.962375 -0.776113 0.062349 C -0.555968 0.611042 0.020303 O -0.251199 -0.367440 -1.016953 C -1.491368 1.721396 -0.353217 C 0.658723 1.051721 0.807176 O 1.557492 -0.028558 1.029464 N 2.446264 -0.272554 -0.025453 O 2.552938 0.565458 -0.868489 O 3.011083 -1.310483 0.092106 O -3.636421 -0.326804 0.541722 H -2.961142 -0.842330 -1.302415 H -2.990734 -2.169609 0.004513 H -0.650557 -1.616967 0.670112 H -1.923049 2.157937 0.547097 H -2.307916 1.350984 -0.964744 H -0.949242 2.493939 -0.898913 H 1.167645 1.877958 0.315598 H 0.354676 1.360993 1.806176 Rotational constants (GHz): 2.4439200 0.5988000 0.5524500 Vibrational harmonic frequencies (cm-1): i287.7314 38.9761 53.7387 69.0846 86.6938 108.0580 139.5559 192.3140 259.7602 295.3144 335.3655 377.6555 409.7663 424.8033 519.8747 609.2604 675.3877 684.8308 730.6044 811.9920 825.1324 907.9640 921.8432 984.4072 1010.9769 1074.7449 1107.5810 1112.5913 1123.5293 1199.8907 1243.2356 1249.7775 1312.3719 1379.5786 1420.3994 1425.4036 1464.1088 1479.6520 1485.7119 1500.6404 1522.7647 1672.6720 1782.5990 2945.9647 3013.1551 3074.7512 3107.1107 3142.2733 3158.4671 3179.5870 3186.4287 Zero-point correction (Hartree): 0.138600 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93185301 Electronic state : 2-A Cartesian coordinates (Angs): C -3.253309 -0.445425 -0.152696 C -1.104341 -0.421965 0.137599 C -0.438626 0.866281 0.118880 O -0.359539 -0.109158 -0.951810 C -1.170803 2.137848 -0.194350 C 0.860656 1.055129 0.871465 O 1.565938 -0.170421 1.009060 N 2.362350 -0.509083 -0.095389 O 2.765496 -1.623004 -0.034431 O 2.558139 0.334099 -0.917390 O -3.603247 -1.558681 0.208579 H -3.350079 0.425245 0.519900 H -3.092229 -0.210746 -1.218422 H -0.952546 -1.335656 0.697874 H -1.484261 2.628603 0.727591 H -2.050738 1.933641 -0.798950 H -0.520914 2.818557 -0.744245 H 1.485932 1.805329 0.391596 H 0.652637 1.364705 1.894930 Rotational constants (GHz): 1.9651400 0.6183900 0.5329200 Vibrational harmonic frequencies (cm-1): i287.4697 39.8455 59.2063 60.9425 96.6923 119.5536 124.6380 196.3196 255.4654 276.6622 337.8280 364.3100 414.5425 439.1721 522.7707 588.5149 673.4582 686.7564 739.0414 812.0644 826.2247 900.2374 912.2594 970.2523 1006.5089 1076.5171 1105.1051 1110.9118 1129.2876 1199.4728 1243.2381 1260.3980 1312.6251 1378.9399 1417.6324 1424.0607 1466.7853 1481.0296 1490.3885 1499.3219 1521.6831 1664.3351 1785.7291 2924.7114 2995.9279 3070.5972 3102.6570 3136.9725 3153.3384 3168.8598 3193.9204 Zero-point correction (Hartree): 0.138371 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93311587 Electronic state : 2-A Cartesian coordinates (Angs): C 3.288099 -1.188835 -0.333856 C 1.203434 -0.777626 0.169001 C 0.699557 0.582730 0.158223 O 0.977560 -0.187018 1.363267 C 1.576859 1.777569 -0.077340 C -0.766260 0.863486 -0.050471 O -1.459107 -0.387194 -0.047685 N -2.834751 -0.272176 -0.147975 O -3.288292 0.832558 -0.243906 O -3.392847 -1.321513 -0.129313 O 3.846580 -0.124332 -0.553095 H 3.355559 -1.677118 0.652005 H 2.937609 -1.825960 -1.162057 H 0.747060 -1.726641 -0.088632 H 1.647283 1.985028 -1.144470 H 2.577060 1.587080 0.298257 H 1.155273 2.650642 0.422603 H -1.139738 1.497888 0.753720 H -0.918136 1.370349 -1.003085 Rotational constants (GHz): 2.6814700 0.4946900 0.4497700 Vibrational harmonic frequencies (cm-1): i286.7082 36.5143 49.1493 63.6217 95.5083 103.2093 157.8003 168.9936 225.1251 255.8028 288.4368 346.5299 410.0450 432.3030 509.7931 627.0194 639.6409 730.5994 783.4207 816.0580 821.9376 943.0069 957.9183 989.1052 1010.5846 1084.5309 1109.5242 1118.5477 1124.8220 1197.6688 1241.6734 1257.7415 1296.8006 1374.9325 1421.4988 1434.7966 1467.1032 1489.3182 1497.2982 1502.2329 1519.8169 1670.2020 1766.9778 2944.4296 3012.3086 3071.0591 3087.0665 3138.1603 3142.3974 3170.5186 3187.3244 Zero-point correction (Hartree): 0.138492 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93354196 Electronic state : 2-A Cartesian coordinates (Angs): C 3.344540 -0.990844 -0.124757 C 1.223104 -0.777669 0.362176 C 0.725915 0.576591 0.255101 O 0.929723 -0.130463 1.514430 C 1.628760 1.748594 -0.001235 C -0.722074 0.854594 -0.053142 O -1.426081 -0.388231 -0.002567 N -2.792070 -0.272004 -0.192382 O -3.227393 0.826040 -0.393406 O -3.361469 -1.313484 -0.131601 O 3.472045 -0.391104 -1.182704 H 3.583001 -0.514388 0.840735 H 3.251632 -2.088102 -0.099722 H 0.795573 -1.741172 0.115478 H 1.747446 1.898303 -1.073062 H 2.612117 1.568349 0.421781 H 1.206450 2.650951 0.442668 H -1.133877 1.545844 0.682568 H -0.813924 1.294580 -1.045843 Rotational constants (GHz): 2.4441300 0.5064600 0.4735700 Vibrational harmonic frequencies (cm-1): i288.6245 41.7766 49.9127 87.3114 103.2757 106.2390 160.1285 177.2600 214.1113 267.8965 297.2887 345.6374 408.5718 420.2239 506.6611 613.8961 637.6810 727.5270 780.3962 818.5444 825.6659 937.9521 957.7307 985.2416 1008.7064 1081.3201 1106.9770 1120.1004 1123.2391 1192.6873 1240.8460 1250.9785 1294.6263 1374.8459 1420.2796 1433.3715 1464.7945 1485.7543 1499.3773 1502.3704 1520.5107 1671.7728 1767.7481 2946.0461 3012.7697 3074.4375 3085.6059 3138.3008 3147.4176 3184.3144 3189.5619 Zero-point correction (Hartree): 0.138535 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93098032 Electronic state : 2-A Cartesian coordinates (Angs): C 3.422882 -0.485907 -0.293710 C 1.316414 -0.438811 0.218658 C 0.628701 0.832030 0.087354 O 1.000549 0.229198 1.353771 C 1.361418 2.092764 -0.275486 C -0.858406 0.910360 -0.138800 O -1.388714 -0.407553 0.002350 N -2.769017 -0.473516 -0.101806 O -3.351822 0.551387 -0.316735 O -3.194456 -1.573553 0.036268 O 3.686027 -1.672281 -0.419407 H 3.218464 0.146245 -1.175903 H 3.644303 0.055950 0.641285 H 1.028345 -1.467533 0.048654 H 1.376539 2.223158 -1.357301 H 2.384299 2.049519 0.089896 H 0.871171 2.959137 0.169714 H -1.311440 1.576207 0.596567 H -1.067289 1.291722 -1.138333 Rotational constants (GHz): 2.1256800 0.5108400 0.4421400 Vibrational harmonic frequencies (cm-1): i285.3423 42.6026 54.9627 72.4767 90.6107 119.2369 159.7639 173.5644 217.5737 268.6761 277.1573 342.6395 409.4964 430.8577 512.3649 594.8122 637.5660 731.9462 786.9379 818.3349 827.2702 923.6445 955.7372 975.9879 1007.9244 1082.8546 1103.7884 1120.2272 1128.9949 1191.5239 1242.6578 1260.1516 1297.8936 1375.9394 1419.0968 1435.8404 1467.7951 1490.6523 1500.8018 1502.7213 1520.7182 1664.0241 1770.0213 2928.0677 2997.4069 3071.3290 3083.5932 3134.7117 3139.4587 3170.2911 3204.7605 Zero-point correction (Hartree): 0.138370 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93278079 Electronic state : 2-A Cartesian coordinates (Angs): C -3.528084 -0.096683 -0.342669 C -1.640292 -0.916798 0.391889 C -0.482974 -0.073825 0.172690 O -0.744560 -1.331827 -0.525888 C -0.539541 1.170352 -0.662435 C 0.616506 -0.155639 1.205867 O 1.795819 0.581750 0.867505 N 2.553930 0.020747 -0.152194 O 3.509346 0.670575 -0.431897 O 2.169023 -1.013552 -0.615150 O -3.570518 1.019988 0.153081 H -3.168261 -0.259536 -1.372048 H -4.084525 -0.938380 0.099948 H -1.952449 -1.539222 1.223575 H -0.628320 2.042562 -0.015842 H -1.397692 1.148930 -1.325824 H 0.370526 1.268362 -1.253772 H 0.296060 0.347043 2.117364 H 0.860592 -1.194900 1.418679 Rotational constants (GHz): 2.8251700 0.5498200 0.5222100 Vibrational harmonic frequencies (cm-1): i290.7950 42.1443 54.8731 63.7713 95.9786 107.0556 156.5721 174.9568 282.9654 299.3560 342.0382 368.4743 383.5501 412.8835 507.5909 611.6443 660.0645 699.0265 751.9976 819.6982 824.1042 905.8134 931.9050 978.8564 1000.3861 1067.2188 1093.2552 1122.8628 1125.6159 1208.5474 1250.7371 1273.2249 1316.7131 1370.6300 1412.0971 1424.9586 1459.9830 1472.6454 1482.4676 1501.3269 1518.9115 1673.7420 1770.1039 2945.6598 3010.9955 3081.6337 3101.2730 3147.5155 3158.3553 3160.1788 3192.4494 Zero-point correction (Hartree): 0.138555 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93023402 Electronic state : 2-A Cartesian coordinates (Angs): C -3.145609 -1.052584 -0.244528 C -1.001077 -0.773100 0.116565 C -0.549291 0.601479 0.040470 O -0.243817 -0.423084 -0.949444 C -1.437998 1.714288 -0.429464 C 0.676398 1.026366 0.848005 O 1.868872 0.927537 0.070225 N 2.430171 -0.346978 0.029114 O 3.331473 -0.425703 -0.737802 O 1.978749 -1.180067 0.762520 O -3.677174 -0.231183 0.487843 H -2.959418 -0.840968 -1.310664 H -3.069472 -2.112094 0.047157 H -0.724835 -1.591591 0.771563 H -1.892557 2.207916 0.429277 H -2.237735 1.337076 -1.059046 H -0.846714 2.443313 -0.984848 H 0.616735 2.086816 1.081444 H 0.783434 0.459687 1.768290 Rotational constants (GHz): 2.5397800 0.5972000 0.5426300 Vibrational harmonic frequencies (cm-1): i285.2567 20.7460 52.9063 82.1400 98.9620 126.8108 161.8532 222.2859 266.5464 280.7538 314.1461 389.2198 409.7136 440.1293 536.6647 607.5289 675.3300 691.3767 734.0884 815.8218 865.5064 915.4483 937.4111 974.1553 1001.4929 1067.0226 1091.8188 1119.2522 1123.5573 1197.3508 1241.7623 1252.4374 1316.4776 1376.6260 1419.6451 1426.3768 1463.5424 1482.2989 1498.3961 1502.6709 1514.6435 1675.1200 1775.2165 2947.6229 3014.7673 3071.0711 3121.0837 3139.3351 3170.8986 3174.5891 3184.4678 Zero-point correction (Hartree): 0.138943 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93108040 Electronic state : 2-A Cartesian coordinates (Angs): C -3.455747 0.479214 -0.297762 C -1.667884 -0.600379 0.267558 C -0.395214 0.095545 0.192175 O -0.824316 -0.948281 -0.725754 C -0.282238 1.471784 -0.395678 C 0.678992 -0.328923 1.166801 O 1.939920 0.317879 0.966191 N 2.629607 -0.103608 -0.165122 O 2.118103 -0.956577 -0.830259 O 3.661480 0.466004 -0.318203 O -4.371584 -0.187433 0.161766 H -3.083454 1.372832 0.233467 H -3.156089 0.393058 -1.355653 H -2.087369 -1.323271 0.957395 H -0.266159 2.219173 0.397543 H -1.120780 1.668931 -1.058163 H 0.639277 1.567312 -0.969000 H 0.418161 0.002421 2.170944 H 0.792895 -1.411382 1.150822 Rotational constants (GHz): 3.2875200 0.4869000 0.4777300 Vibrational harmonic frequencies (cm-1): i284.5035 43.2693 54.8779 64.5383 99.5589 117.7470 135.3487 198.6323 271.2864 290.6777 336.8035 370.4373 382.5880 430.6251 506.3406 593.5684 658.6510 703.2199 758.0317 820.1320 825.1646 894.7928 926.2793 974.5059 997.6898 1068.9287 1090.8590 1121.8630 1128.6168 1207.2222 1261.8984 1273.4465 1314.5819 1369.0784 1411.3192 1421.9563 1461.5426 1472.1259 1492.1595 1497.1304 1520.3655 1662.7338 1771.5837 2928.1703 3001.0863 3076.2531 3101.7691 3143.2229 3159.0087 3171.6098 3176.0980 Zero-point correction (Hartree): 0.138420 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93287684 Electronic state : 2-A Cartesian coordinates (Angs): C 3.552040 -0.318297 -0.137248 C 1.836187 0.935693 0.355732 C 0.549711 0.378430 -0.008514 O 1.189387 1.518717 -0.674582 C 0.423241 -0.869366 -0.830877 C -0.633500 0.785687 0.829994 O -1.837997 0.856179 0.055003 N -2.618056 -0.295480 0.041930 O -2.269073 -1.220211 0.718112 O -3.566657 -0.195472 -0.666110 O 3.268254 -1.400643 0.355118 H 3.372912 -0.103343 -1.203700 H 4.231506 0.380836 0.376331 H 2.182303 1.493762 1.218522 H 0.290632 -1.729381 -0.177027 H 1.316707 -1.025126 -1.426884 H -0.437066 -0.792621 -1.496185 H -0.768018 0.101723 1.664144 H -0.499979 1.801076 1.196443 Rotational constants (GHz): 2.5190700 0.5478400 0.4979500 Vibrational harmonic frequencies (cm-1): i298.3771 38.8359 56.0252 74.6260 95.0983 101.7059 150.5741 200.4312 270.3668 291.4962 305.1909 384.7433 401.5418 447.1188 521.6750 613.1138 674.6433 686.8586 730.2564 815.3450 832.2976 915.2232 919.9400 971.2865 997.4724 1068.5209 1094.9734 1114.7508 1125.2979 1203.7457 1251.1582 1268.9025 1326.9045 1371.3278 1414.6751 1419.4867 1458.0732 1475.0273 1487.2754 1503.8494 1518.4068 1672.9820 1769.4042 2946.6124 3012.0944 3080.3542 3117.0449 3151.6954 3166.9496 3175.1727 3190.0201 Zero-point correction (Hartree): 0.138696 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93162794 Electronic state : 2-A Cartesian coordinates (Angs): C -3.433430 -0.718718 0.115518 C -1.804913 0.662126 -0.214689 C -0.457020 0.199257 0.065672 O -1.196931 1.154262 0.885096 C -0.205294 -1.133355 0.709151 C 0.668397 0.834156 -0.708573 O 1.881886 0.887034 0.054076 N 2.745830 -0.189675 -0.111322 O 3.708364 -0.114034 0.579820 O 2.441515 -1.039594 -0.899680 O -4.372590 -0.226613 -0.493388 H -2.833514 -1.532249 -0.328550 H -3.317734 -0.578527 1.203275 H -2.237965 1.296937 -0.978218 H -0.001579 -1.886650 -0.050491 H -1.069422 -1.434389 1.295830 H 0.654981 -1.074954 1.376048 H 0.842022 0.309327 -1.644539 H 0.438013 1.879001 -0.903964 Rotational constants (GHz): 3.1453400 0.4687800 0.4489000 Vibrational harmonic frequencies (cm-1): i291.4022 34.7194 54.5824 82.7053 88.2076 125.1239 129.3561 235.2776 262.0581 280.8543 292.9876 387.2818 415.7544 445.2875 517.5818 591.3325 672.9126 686.9686 740.9343 815.3579 834.4118 902.3764 916.9886 969.7867 992.7347 1065.1176 1094.4927 1115.2205 1126.7105 1202.4942 1260.9184 1268.8010 1323.2746 1368.8424 1413.0339 1418.4226 1463.5140 1468.8552 1493.7079 1497.5488 1520.7459 1660.8287 1769.1988 2930.7804 3002.8481 3076.7280 3116.9100 3145.8225 3170.7652 3174.3421 3182.4139 Zero-point correction (Hartree): 0.138531 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93343333 Electronic state : 2-A Cartesian coordinates (Angs): C 3.756925 -0.162458 0.010143 C 1.742529 -0.968855 0.248790 C 0.682756 0.013341 0.140994 O 1.079863 -0.655620 1.381336 C 0.958043 1.486184 0.063419 C -0.640346 -0.465140 -0.387271 O -1.647272 0.299795 0.292684 N -2.938483 0.015853 -0.115363 O -3.761240 0.658791 0.452389 O -3.074704 -0.818514 -0.965433 O 3.691456 0.459489 -1.040293 H 3.648836 0.338373 0.986400 H 4.185066 -1.177045 0.045817 H 1.843027 -1.988341 -0.106103 H 0.981719 1.795690 -0.980958 H 1.922100 1.719979 0.503335 H 0.175717 2.038239 0.580630 H -0.706646 -0.283613 -1.459858 H -0.784711 -1.524203 -0.183639 Rotational constants (GHz): 3.0913800 0.4511100 0.4457100 Vibrational harmonic frequencies (cm-1): i296.8612 39.0490 53.1474 68.8498 87.8945 118.4281 145.2184 171.3552 215.0279 277.2588 302.8280 365.4095 404.0533 412.1823 518.2480 616.0105 636.0581 724.3836 770.1309 820.3213 850.4771 935.6069 953.6614 972.7164 1005.3766 1079.9106 1093.2299 1118.6688 1125.5104 1205.5198 1250.8407 1256.5283 1299.0541 1369.6574 1422.4185 1426.1072 1463.4688 1483.6983 1499.0804 1503.2942 1521.9189 1672.8095 1765.9807 2947.8572 3013.6058 3086.7500 3094.0653 3154.3550 3156.1863 3169.2135 3192.6809 Zero-point correction (Hartree): 0.138595 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93175690 Electronic state : 2-A Cartesian coordinates (Angs): C 3.706144 0.221190 -0.234794 C 1.767130 -0.595397 0.262454 C 0.597339 0.214841 -0.031100 O 1.122536 -0.030434 1.304940 C 0.721825 1.624963 -0.531954 C -0.694277 -0.501813 -0.306826 O -1.738757 0.346864 0.192526 N -3.015160 -0.144502 -0.027444 O -3.106809 -1.197566 -0.592245 O -3.868964 0.569802 0.387801 O 4.456445 -0.743148 -0.196783 H 3.303713 0.588894 -1.195058 H 3.620498 0.916488 0.616954 H 1.978112 -1.656530 0.209123 H 0.660491 1.638678 -1.620474 H 1.673350 2.052217 -0.226423 H -0.084243 2.237828 -0.133446 H -0.827120 -0.650520 -1.378466 H -0.723250 -1.462392 0.203309 Rotational constants (GHz): 3.4458900 0.4187800 0.4023800 Vibrational harmonic frequencies (cm-1): i289.5226 37.7877 57.1646 60.9015 94.9731 117.3503 154.5685 173.4686 216.2020 264.3923 283.1213 360.9538 405.9156 430.5952 516.5174 589.7285 635.7581 728.8722 776.7012 819.9175 851.9643 917.8628 951.4758 972.3145 1000.3644 1076.6423 1094.4313 1116.9732 1128.6740 1205.1471 1256.5840 1260.2463 1297.9396 1369.1079 1419.0210 1424.4944 1467.3464 1488.9728 1496.4984 1501.7786 1522.8493 1661.7799 1768.1702 2929.5473 3000.6894 3078.1330 3092.8915 3149.7512 3155.5914 3173.2444 3184.5837 Zero-point correction (Hartree): 0.138376 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93094804 Electronic state : 2-A Cartesian coordinates (Angs): C -3.315601 -0.632067 -0.727638 C -1.652456 0.761407 -0.601140 C -0.520756 0.537791 0.280576 O -1.583526 1.507516 0.523089 C -0.448496 -0.622947 1.225421 C 0.775188 1.242153 -0.056530 O 1.613203 0.397429 -0.853922 N 2.555060 -0.359452 -0.160737 O 2.643014 -0.203078 1.022350 O 3.170717 -1.081508 -0.874949 O -3.195456 -1.460026 0.162537 H -3.966424 0.248993 -0.601397 H -3.015211 -0.863981 -1.762627 H -1.729641 1.218430 -1.583175 H 0.080195 -1.452112 0.753951 H -1.447425 -0.960979 1.482499 H 0.097416 -0.335163 2.122964 H 0.583954 2.107314 -0.687470 H 1.300824 1.552984 0.843451 Rotational constants (GHz): 2.1523700 0.5564800 0.5244200 Vibrational harmonic frequencies (cm-1): i306.3258 25.6127 28.1417 60.3398 86.6548 104.9568 153.3410 230.8892 243.7335 269.5155 290.1569 390.0894 435.3529 447.0384 490.4084 624.3111 669.0039 686.2171 758.8275 812.9067 825.5449 914.6479 941.9378 997.3168 1003.0548 1068.9516 1082.3562 1116.6609 1120.3214 1203.3890 1256.0515 1270.9676 1306.1334 1368.1866 1418.2286 1423.0251 1463.2136 1482.1202 1494.5000 1497.2022 1519.5691 1667.5958 1772.5567 2939.5880 3007.0100 3075.8673 3111.6726 3141.9784 3145.1081 3168.3672 3187.9225 Zero-point correction (Hartree): 0.138509 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93126021 Electronic state : 2-A Cartesian coordinates (Angs): C -3.281364 -0.775234 -0.178190 C -1.736093 0.681006 -0.678432 C -0.567635 0.666946 0.176708 O -1.594527 1.706108 0.195506 C -0.477354 -0.209935 1.389223 C 0.725760 1.216342 -0.383735 O 1.528114 0.168032 -0.937026 N 2.481968 -0.384167 -0.085669 O 3.083839 -1.272573 -0.593273 O 2.591094 0.079083 1.013019 O -2.681871 -1.838274 -0.110841 H -3.504495 -0.180177 0.722992 H -3.852228 -0.499562 -1.079501 H -1.865269 0.838870 -1.743088 H 0.020443 -1.144437 1.130678 H -1.468227 -0.458429 1.756470 H 0.096539 0.287993 2.169434 H 0.521490 1.873581 -1.225979 H 1.284896 1.757577 0.376149 Rotational constants (GHz): 1.9554800 0.6050900 0.5454400 Vibrational harmonic frequencies (cm-1): i306.3903 28.0329 50.2885 84.2359 92.9851 103.4979 159.0348 231.9154 247.6178 276.7697 305.2433 392.0021 423.9405 447.5748 479.1534 611.1834 670.5510 687.2836 755.1200 813.3763 829.0674 915.3603 939.5365 996.7943 1002.4992 1063.8376 1085.3889 1114.0067 1122.6456 1198.1526 1252.1155 1273.0380 1308.0415 1370.4941 1420.1305 1424.6160 1463.3946 1478.0209 1493.9194 1501.0871 1520.2833 1671.9408 1772.9030 2944.0136 3009.9876 3081.4486 3112.0192 3148.7470 3168.1957 3168.5379 3188.1858 Zero-point correction (Hartree): 0.138736 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93347714 Electronic state : 2-A Cartesian coordinates (Angs): C -2.822632 -1.274481 -0.273840 C -1.208054 0.036359 -0.928607 C -0.448884 0.832006 0.015585 O -1.457943 1.364512 -0.893956 C -0.763329 0.889844 1.479482 C 0.924868 1.317838 -0.394115 O 1.967322 0.685452 0.355326 N 2.243421 -0.620838 -0.024992 O 1.640739 -1.065553 -0.961701 O 3.073636 -1.135051 0.650214 O -3.088040 -1.008865 0.888390 H -3.409302 -0.846723 -1.103633 H -2.186299 -2.137528 -0.529281 H -0.915073 -0.468879 -1.843311 H -0.182266 0.138957 2.014161 H -1.817499 0.692200 1.646268 H -0.499666 1.871332 1.874945 H 1.090670 1.196807 -1.461927 H 1.037954 2.366334 -0.119489 Rotational constants (GHz): 1.8167600 0.6526400 0.6003000 Vibrational harmonic frequencies (cm-1): i297.0795 30.2855 33.2232 57.1520 77.3188 112.0249 143.3782 208.3772 257.2251 263.6751 328.2600 373.6253 419.7759 441.2438 488.1976 619.8848 660.8990 705.5840 765.8126 820.4451 824.4041 921.0148 949.4676 992.3941 1005.2340 1067.9203 1084.3137 1117.2668 1126.9432 1203.7814 1257.2840 1273.3107 1301.8000 1366.7582 1416.8767 1422.6471 1467.2744 1482.0705 1494.1474 1497.7886 1522.8410 1670.6628 1768.7067 2941.2674 3009.0198 3072.5057 3100.0889 3138.7108 3154.8541 3161.1800 3187.5332 Zero-point correction (Hartree): 0.138527 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93344187 Electronic state : 2-A Cartesian coordinates (Angs): C -2.819125 -1.133837 -0.238122 C -1.248045 0.211525 -0.937546 C -0.533395 0.908276 0.110140 O -1.492575 1.536559 -0.794772 C -0.926220 0.822920 1.554336 C 0.864826 1.412268 -0.170961 O 1.857686 0.628145 0.496817 N 2.156845 -0.582348 -0.120969 O 2.936936 -1.232488 0.493042 O 1.623510 -0.817922 -1.167775 O -2.280415 -1.801939 0.632338 H -3.422459 -0.244088 0.008663 H -2.953372 -1.528621 -1.257746 H -0.922809 -0.224297 -1.874479 H -0.340251 0.050203 2.049730 H -1.975078 0.562695 1.654933 H -0.735089 1.776927 2.046869 H 1.062550 1.459646 -1.238748 H 0.999201 2.398219 0.273273 Rotational constants (GHz): 1.6178100 0.7339100 0.6384200 Vibrational harmonic frequencies (cm-1): i300.6262 31.5211 39.2421 79.5310 86.2997 102.9172 149.2227 185.6467 251.7355 292.3313 327.3365 378.0928 417.7775 432.3934 479.9798 611.3428 660.2653 700.8761 761.3761 818.1571 830.6832 915.3168 947.9542 990.2784 1004.0288 1062.4170 1083.3793 1121.6939 1124.3256 1197.1110 1252.0531 1272.7445 1300.9168 1367.9276 1417.5872 1423.0389 1465.0446 1475.6422 1489.6869 1499.6298 1522.6139 1671.5508 1772.7789 2943.8406 3010.9716 3076.3001 3101.0401 3146.4704 3164.0018 3180.9684 3188.1082 Zero-point correction (Hartree): 0.138572 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93186709 Electronic state : 2-A Cartesian coordinates (Angs): C -2.870641 -0.772090 0.610836 C -1.331730 0.099857 -0.647506 C -0.331945 0.934591 -0.013031 O -1.419583 1.440368 -0.834228 C -0.384050 1.265268 1.449492 C 0.994828 1.161853 -0.704234 O 2.093294 0.622409 0.035162 N 2.197595 -0.763886 -0.016546 O 1.408433 -1.351333 -0.700022 O 3.087778 -1.185602 0.646508 O -3.445963 -1.571716 -0.110871 H -2.086180 -1.102010 1.314849 H -3.279133 0.237359 0.786937 H -1.294063 -0.606655 -1.467174 H 0.205429 0.546920 2.018882 H -1.410666 1.239194 1.806156 H 0.027549 2.258655 1.629136 H 0.984796 0.775356 -1.720604 H 1.218672 2.228503 -0.718097 Rotational constants (GHz): 1.7401500 0.6438100 0.5573800 Vibrational harmonic frequencies (cm-1): i292.2124 20.9376 46.9514 68.7373 90.7067 110.2238 139.3381 192.1889 254.4864 274.1951 324.8465 372.6306 412.2401 430.5545 484.3588 591.4142 658.6762 705.5092 764.3846 820.5979 830.2618 913.1721 928.4481 987.4792 996.3605 1063.8201 1081.2865 1114.6429 1129.9812 1196.0401 1259.2448 1274.6522 1301.0993 1366.2267 1415.7926 1419.8135 1466.1315 1481.8477 1490.9564 1498.0157 1521.8960 1666.1505 1772.0919 2927.6268 2999.1722 3072.6522 3099.1154 3139.3639 3161.4701 3169.4939 3192.9283 Zero-point correction (Hartree): 0.138285 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93176009 Electronic state : 2-A Cartesian coordinates (Angs): C -3.392161 -0.605118 -0.901022 C -1.526687 0.505283 -0.814751 C -0.656945 0.458218 0.346370 O -1.516026 1.583130 -0.001015 C -1.001836 -0.288880 1.597826 C 0.797722 0.814879 0.152545 O 1.464908 -0.439880 -0.039931 N 2.839233 -0.329186 -0.176334 O 3.306610 0.773222 -0.136050 O 3.380127 -1.377331 -0.322525 O -3.633125 -1.040277 0.214716 H -3.848706 0.333546 -1.256293 H -2.949257 -1.249235 -1.678296 H -1.317573 0.590617 -1.876779 H -0.556373 -1.282319 1.563035 H -2.077744 -0.391541 1.696584 H -0.598427 0.241471 2.461037 H 0.935238 1.452419 -0.718762 H 1.197695 1.312146 1.036455 Rotational constants (GHz): 2.4920700 0.4812300 0.4575200 Vibrational harmonic frequencies (cm-1): i308.6078 28.4923 33.0781 53.1548 78.8697 124.0985 157.3659 165.5758 205.1136 251.0158 285.4341 372.5965 412.1002 440.0704 486.9434 621.2621 646.2095 724.7897 797.8495 820.2719 831.7458 942.1935 957.0376 1005.0849 1008.0129 1068.8441 1100.9431 1118.7794 1122.9737 1197.2015 1255.3219 1262.1986 1282.0657 1368.9086 1420.3461 1426.8971 1467.9862 1488.0129 1495.5319 1516.4720 1523.6701 1667.4173 1768.0230 2939.0858 3006.7833 3074.1948 3086.4315 3143.1081 3148.6013 3149.6283 3189.6426 Zero-point correction (Hartree): 0.138370 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93187917 Electronic state : 2-A Cartesian coordinates (Angs): C 3.442600 0.554818 -0.529223 C 1.603811 -0.579934 -0.817998 C 0.696653 -0.585001 0.310097 O 1.512787 -1.723683 -0.098200 C 1.036256 0.055947 1.621301 C -0.764911 -0.865546 0.055773 O -1.394000 0.421042 0.012336 N -2.768406 0.366110 -0.155136 O -3.263969 -0.719743 -0.262364 O -3.280344 1.438136 -0.172473 O 3.063698 1.649304 -0.138542 H 3.773933 -0.226217 0.175224 H 3.724939 0.392410 -1.581919 H 1.443044 -0.552968 -1.889550 H 0.638635 1.069233 1.642169 H 2.111531 0.112856 1.758128 H 0.592839 -0.515396 2.437361 H -0.906610 -1.388282 -0.888170 H -1.191306 -1.456559 0.866952 Rotational constants (GHz): 2.1979300 0.5211200 0.4733000 Vibrational harmonic frequencies (cm-1): i309.5782 34.4500 49.6515 59.9365 88.0826 126.1383 157.2725 173.0250 194.0421 264.2972 299.0686 368.7192 403.7525 438.3465 472.8007 613.4686 643.9796 722.7083 795.6148 820.2955 834.9635 938.7519 955.4924 1004.7739 1006.2088 1064.9967 1102.1153 1116.7987 1123.7467 1191.3877 1249.7499 1261.4433 1282.3356 1369.4687 1421.8435 1427.7530 1466.9553 1479.3161 1498.9662 1516.7095 1524.0764 1670.4820 1768.2226 2943.2244 3009.3165 3077.5370 3085.7399 3149.2204 3150.6334 3171.7929 3189.6127 Zero-point correction (Hartree): 0.138465 TS.isoprene1NO3-23epoxy-4-O.CH2O+epoxyl.mtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93093000 Electronic state : 2-A Cartesian coordinates (Angs): C 3.386074 0.708628 0.310495 C 1.621771 -0.082558 -0.665902 C 0.592761 -0.672708 0.170005 O 1.500678 -1.431776 -0.671195 C 0.768359 -0.829747 1.651204 C -0.821018 -0.744347 -0.352515 O -1.493404 0.373311 0.241596 N -2.842579 0.448322 -0.072111 O -3.389898 1.369165 0.441638 O -3.281488 -0.394413 -0.800997 O 3.951477 1.351334 -0.561337 H 2.739407 1.205965 1.054591 H 3.698180 -0.320036 0.557808 H 1.600525 0.509320 -1.572537 H 0.324070 0.019765 2.168163 H 1.823284 -0.891253 1.906491 H 0.271973 -1.738488 1.992402 H -0.842753 -0.668169 -1.437770 H -1.303232 -1.671931 -0.041739 Rotational constants (GHz): 2.2900100 0.4618300 0.4418300 Vibrational harmonic frequencies (cm-1): i297.4941 32.0669 49.8226 68.8225 96.6776 121.9244 155.6761 173.2812 206.7322 262.2356 276.6180 367.1487 410.8724 436.0407 484.0231 586.5324 643.4844 725.5132 796.6766 819.6004 839.8382 924.9772 951.4284 1000.6659 1003.1199 1066.0350 1099.9051 1114.7297 1128.5314 1191.3028 1258.0804 1262.5931 1284.0677 1368.5816 1418.5421 1425.7636 1469.1998 1488.0394 1498.8198 1515.9161 1524.9166 1663.7619 1770.5960 2928.4569 3000.3382 3074.8050 3085.5851 3144.0152 3151.3568 3171.8868 3188.1932 Zero-point correction (Hartree): 0.138348 ################################################################################# (R,S)-1-NO3-isoprene-3,4-epoxide-2-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ isoprene1NO3-34epoxy-2-O.phctt 6.519e+42 0.05 0.05 6.015e+42 18.5 isoprene1NO3-34epoxy-2-O.phptm 6.450e+42 0.14 0.14 5.104e+42 15.7 isoprene1NO3-34epoxy-2-O.ppcpp 3.987e+42 0.00 0.00 3.987e+42 12.3 isoprene1NO3-34epoxy-2-O.phmmt 1.611e+43 1.13 1.13 2.405e+42 7.39 isoprene1NO3-34epoxy-2-O.phmpt 4.923e+42 0.51 0.51 2.093e+42 6.43 isoprene1NO3-34epoxy-2-O.phppt 5.102e+42 0.68 0.68 1.624e+42 4.99 isoprene1NO3-34epoxy-2-O.pcptm 8.123e+42 1.00 1.00 1.512e+42 4.65 isoprene1NO3-34epoxy-2-O.ppcmp 5.238e+42 0.78 0.78 1.404e+42 4.32 isoprene1NO3-34epoxy-2-O.plmpt 4.166e+42 0.73 0.73 1.222e+42 3.76 isoprene1NO3-34epoxy-2-O.plmmt 6.103e+42 0.97 0.97 1.177e+42 3.62 isoprene1NO3-34epoxy-2-O.phptt 6.462e+42 1.11 1.11 9.857e+41 3.03 isoprene1NO3-34epoxy-2-O.ptctp 5.786e+42 1.09 1.09 9.138e+41 2.81 isoprene1NO3-34epoxy-2-O.pmppt 4.566e+42 1.03 1.03 8.032e+41 2.47 isoprene1NO3-34epoxy-2-O.plptt 1.234e+43 1.68 1.68 7.252e+41 2.23 isoprene1NO3-34epoxy-2-O.pmmpt 8.657e+42 1.52 1.52 6.599e+41 2.03 isoprene1NO3-34epoxy-2-O.phcmt 2.386e+42 0.88 0.88 5.439e+41 1.67 isoprene1NO3-34epoxy-2-O.pmptt 5.863e+42 1.52 1.52 4.470e+41 1.37 isoprene1NO3-34epoxy-2-O.pmpmt 3.993e+42 1.50 1.50 3.176e+41 0.976 isoprene1NO3-34epoxy-2-O.plpmm 1.903e+42 1.52 1.52 1.466e+41 0.451 isoprene1NO3-34epoxy-2-O.plcpt 7.889e+42 2.42 2.42 1.326e+41 0.408 isoprene1NO3-34epoxy-2-O.plpmp 3.980e+42 2.23 2.23 9.282e+40 0.285 isoprene1NO3-34epoxy-2-O.ptpmt 2.223e+42 2.10 2.10 6.403e+40 0.197 isoprene1NO3-34epoxy-2-O.pmcpm 1.458e+42 2.01 2.01 4.856e+40 0.149 isoprene1NO3-34epoxy-2-O.phcpt 5.396e+42 2.95 2.95 3.712e+40 0.114 isoprene1NO3-34epoxy-2-O.pmmtt 5.852e+42 3.06 3.06 3.308e+40 0.102 isoprene1NO3-34epoxy-2-O.ptcpt 2.340e+42 2.90 2.90 1.761e+40 0.0541 isoprene1NO3-34epoxy-2-O.pmmmt 3.023e+42 3.20 3.20 1.355e+40 0.0417 isoprene1NO3-34epoxy-2-O.pcctt 7.183e+42 4.20 4.20 6.000e+39 0.0184 isoprene1NO3-34epoxy-2-O.pccmt 1.080e+42 3.72 3.72 2.017e+39 0.0062 isoprene1NO3-34epoxy-2-O.phpmt 4.414e+42 5.76 5.76 2.651e+38 0.000815 Total 3.253e+43 100 isoprene1NO3-34epoxy-2-O.pccmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95964998 Electronic state : 2-A Cartesian coordinates (Angs): O 0.109332 1.609282 -0.750832 C -0.595559 2.116529 0.371408 C -1.151381 1.047288 -0.462634 C -1.221808 -0.416562 -0.068196 C -0.228903 -0.885325 1.015290 O 1.024532 -0.206132 1.090395 N 1.862615 -0.383576 -0.002945 O 1.490374 -1.131826 -0.857972 O 2.867933 0.242021 0.079880 H -0.150488 1.882810 1.330261 H -0.979548 3.121996 0.254241 H -1.923299 1.304670 -1.182812 C -2.642451 -0.704683 0.470573 H -0.636795 -0.688513 2.005084 H -0.075220 -1.955619 0.884589 H -3.376214 -0.543511 -0.315777 H -2.846760 -0.028314 1.299538 H -2.709005 -1.736477 0.810292 O -1.154716 -1.215280 -1.189403 Rotational constants (GHz): 1.7516100 1.0110100 0.8365000 Vibrational harmonic frequencies (cm-1): 75.8568 88.9215 114.4032 141.6080 231.9254 237.0502 252.5551 280.1020 313.8735 344.3222 349.1321 450.6627 514.5305 549.3853 663.9806 713.6170 756.9611 817.0216 898.8479 927.6039 931.4356 939.9237 968.9546 997.2961 1034.7103 1060.1874 1107.5508 1121.2599 1176.1787 1184.4908 1214.6248 1256.3734 1329.5943 1333.3071 1375.8370 1390.8854 1414.2920 1459.6231 1476.9440 1483.9568 1505.1542 1544.3132 1778.6469 3073.2906 3097.9029 3138.0060 3143.4657 3155.6123 3159.0705 3166.4635 3232.5814 Zero-point correction (Hartree): 0.143466 isoprene1NO3-34epoxy-2-O.pcctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95820676 Electronic state : 2-A Cartesian coordinates (Angs): O 1.192162 1.873211 0.464066 C 1.290886 1.764667 -0.942838 C 1.863589 0.750265 -0.052208 C 1.252978 -0.625605 0.173386 C -0.168722 -0.824955 -0.347939 O -1.014740 0.116524 0.318892 N -2.354434 -0.025941 0.006620 O -2.646909 -0.866665 -0.798872 O -3.057111 0.733295 0.591369 H 0.353114 1.573086 -1.451336 H 1.950548 2.479143 -1.419669 H 2.935620 0.758453 0.123566 C 2.148213 -1.662694 -0.541965 H -0.224239 -0.675692 -1.425896 H -0.490816 -1.836477 -0.106549 H 3.160203 -1.601863 -0.149784 H 2.159056 -1.438972 -1.608197 H 1.763329 -2.667226 -0.382286 O 1.345668 -0.958732 1.504945 Rotational constants (GHz): 1.7520200 0.7709400 0.6475600 Vibrational harmonic frequencies (cm-1): 48.1620 54.2941 82.1767 122.6181 170.3876 193.7703 235.0036 250.0439 300.9389 315.9699 346.6070 461.6503 496.6885 539.6319 643.5495 726.6052 797.2193 821.8751 920.4917 935.3801 939.8092 952.7479 974.2622 1011.0929 1031.8549 1041.6208 1112.4344 1116.7716 1171.3565 1182.5002 1202.0385 1257.9700 1302.6565 1333.3912 1367.9074 1390.4336 1421.9146 1455.0095 1480.4265 1504.3405 1510.2022 1544.7131 1762.3418 3076.8607 3091.4993 3130.9052 3140.2911 3148.0073 3161.3402 3174.2250 3220.1152 Zero-point correction (Hartree): 0.142782 isoprene1NO3-34epoxy-2-O.pcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96343592 Electronic state : 2-A Cartesian coordinates (Angs): O -1.301188 1.639608 -0.974707 C -1.240746 1.934893 0.415779 C -1.887744 0.719392 -0.083015 C -1.279539 -0.677623 -0.006892 C 0.160053 -0.769629 -0.520468 O 0.995734 -0.039367 0.387585 N 2.330290 0.001453 0.023938 O 2.651945 -0.602008 -0.957591 O 2.995613 0.650515 0.768205 H -0.254737 1.883612 0.855452 H -1.867992 2.759264 0.731496 H -2.972630 0.683095 -0.109397 C -1.416254 -1.215860 1.432733 H 0.459228 -1.815728 -0.541307 H 0.233836 -0.337801 -1.515598 H -2.451348 -1.131129 1.755764 H -0.777112 -0.622378 2.083070 H -1.110724 -2.259465 1.472464 O -2.040251 -1.538333 -0.764533 Rotational constants (GHz): 1.7353300 0.7639000 0.6613400 Vibrational harmonic frequencies (cm-1): 35.7129 54.0893 83.6123 134.9388 165.3417 211.3989 237.2770 269.0780 291.4441 321.3808 362.6208 432.3020 505.7274 537.9809 643.2984 727.4417 782.4077 819.1636 885.4664 930.2184 935.8725 950.7166 974.6305 996.9541 1043.5054 1093.8993 1110.5534 1130.6197 1174.4754 1185.4944 1192.0401 1246.4032 1291.7914 1315.4221 1369.1821 1387.1778 1420.2190 1448.4435 1481.2701 1497.3089 1508.2512 1544.5584 1764.9099 3078.9647 3106.1980 3144.2731 3152.6755 3165.8460 3169.9455 3171.5426 3245.6721 Zero-point correction (Hartree): 0.142909 isoprene1NO3-34epoxy-2-O.phcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96383113 Electronic state : 2-A Cartesian coordinates (Angs): O 1.980945 1.650967 -0.147105 C 0.617348 1.970467 0.095446 C 1.006756 0.758223 -0.627074 C 0.985751 -0.600385 0.058441 C -0.184484 -1.454515 -0.464882 O -1.300584 -0.682119 -0.925938 N -2.006086 -0.020556 0.066110 O -1.689393 -0.232654 1.201322 O -2.859659 0.688039 -0.362753 H 0.310356 1.876828 1.129930 H 0.238386 2.819638 -0.458688 H 0.898034 0.731381 -1.707889 C 2.307574 -1.343971 -0.227303 H 0.102015 -1.982856 -1.371727 H -0.492920 -2.161026 0.302734 H 3.128676 -0.797863 0.229811 H 2.460585 -1.384558 -1.305329 H 2.267478 -2.353202 0.178087 O 0.960231 -0.497154 1.426040 Rotational constants (GHz): 1.7736000 0.9354300 0.7783900 Vibrational harmonic frequencies (cm-1): 55.2220 60.8942 110.4720 144.8759 195.2693 229.5853 247.4994 271.4657 295.0441 341.1396 404.3816 419.4184 528.7698 590.4928 663.5880 713.9608 748.0374 821.6031 902.5212 929.8649 937.9630 942.5158 961.0272 992.7955 1026.1119 1074.3579 1091.1714 1119.3358 1176.7822 1181.9397 1194.2463 1248.3272 1301.9774 1332.4318 1368.2791 1388.7735 1410.7475 1444.3364 1475.6865 1482.6542 1503.5127 1534.2973 1764.3006 3073.0708 3107.7463 3135.0204 3142.6049 3155.4271 3169.6732 3174.0229 3233.9131 Zero-point correction (Hartree): 0.143113 isoprene1NO3-34epoxy-2-O.phcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96040665 Electronic state : 2-A Cartesian coordinates (Angs): O 2.206754 1.139172 -0.865063 C 1.792862 1.761000 0.342414 C 0.961607 0.764564 -0.331511 C 0.893142 -0.671755 0.177888 C -0.398938 -0.957516 0.987995 O -1.349483 0.115904 1.002459 N -2.163091 0.198600 -0.111082 O -2.942536 1.093989 -0.056384 O -1.993904 -0.608181 -0.984001 H 2.354645 1.457183 1.217515 H 1.542701 2.810776 0.259239 H 0.109048 1.094986 -0.916442 C 1.046999 -1.632724 -1.023905 H -0.884543 -1.874561 0.663989 H -0.128561 -1.037965 2.037421 H 1.987062 -1.424197 -1.527468 H 0.213458 -1.462708 -1.701874 H 1.032742 -2.664690 -0.679615 O 1.971800 -0.974690 0.966429 Rotational constants (GHz): 1.8019300 0.8106400 0.7151300 Vibrational harmonic frequencies (cm-1): 32.1356 63.9022 96.7176 115.6588 204.9241 220.5387 252.6428 270.1122 310.1392 334.1430 388.8136 423.9623 514.2650 578.3901 661.5788 705.1167 741.8433 821.6982 898.8543 914.3144 933.2659 950.8350 961.8266 986.1709 1020.9634 1069.5967 1110.0575 1132.6007 1175.3702 1181.8091 1190.5748 1238.9157 1312.2323 1321.8196 1373.5400 1385.9224 1417.5745 1436.0809 1480.8876 1487.5784 1501.7896 1534.2567 1762.4199 3084.6619 3115.2527 3134.7739 3155.9789 3170.2733 3175.6618 3182.5144 3231.4450 Zero-point correction (Hartree): 0.142992 isoprene1NO3-34epoxy-2-O.phctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.08965478 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98314519 T1 diagnostic: 0.021125 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95107551 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96361627 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.95768120 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.96838202 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74329658 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73562124 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96483060 Electronic state : 2-A Cartesian coordinates (Angs): O -2.849482 -0.915542 -0.384756 C -1.825735 -1.820851 0.007182 C -1.517330 -0.552404 -0.647784 C -0.996592 0.639117 0.145759 C 0.468386 0.916917 -0.174810 O 1.170138 -0.286808 0.164916 N 2.536509 -0.219520 -0.037043 O 2.977272 0.806232 -0.473877 O 3.104764 -1.221603 0.257310 H -1.674669 -1.895941 1.076617 H -1.781641 -2.739916 -0.562735 H -1.239519 -0.549773 -1.698981 C -1.828631 1.888752 -0.213611 H 0.611947 1.138596 -1.232208 H 0.833633 1.743178 0.431736 H -2.870962 1.693801 0.023227 H -1.730229 2.075833 -1.282660 H -1.476594 2.753707 0.343947 O -1.181206 0.478717 1.493901 Rotational constants (GHz): 2.0848500 0.6638400 0.5682600 Vibrational harmonic frequencies (cm-1): 53.6334 59.8738 71.9544 136.1297 163.3672 210.5198 227.4211 263.6927 273.9332 307.5730 390.5792 400.4117 515.7106 599.4877 643.0434 739.3282 774.9985 821.5430 922.3480 932.1428 947.9574 954.6500 962.7554 1004.9824 1016.2240 1061.3953 1101.7246 1120.9929 1175.0853 1179.8237 1212.9863 1238.9106 1296.3947 1321.0000 1362.7099 1387.2452 1423.4354 1439.3263 1479.4019 1502.3379 1507.1106 1535.4281 1764.5679 3076.6424 3091.3918 3132.5473 3140.9101 3154.5789 3160.2321 3180.9997 3237.2873 Zero-point correction (Hartree): 0.142793 isoprene1NO3-34epoxy-2-O.phmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96258702 Electronic state : 2-A Cartesian coordinates (Angs): O 2.794364 -0.867003 -0.227816 C 1.726307 -1.798188 -0.118757 C 1.684380 -0.499287 0.549842 C 0.839379 0.645231 0.001579 C -0.385704 0.885968 0.883277 O -1.228086 -0.270470 0.866916 N -2.297480 -0.233279 -0.031605 O -2.578094 0.812630 -0.533566 O -2.818789 -1.294954 -0.152058 H 1.147079 -1.928653 -1.024545 H 1.948106 -2.688341 0.455458 H 1.870439 -0.444969 1.619633 C 1.694915 1.926250 -0.049862 H -0.102916 1.007953 1.928385 H -0.937514 1.758558 0.546281 H 2.588528 1.731626 -0.636539 H 1.979830 2.193533 0.968124 H 1.129056 2.742201 -0.494092 O 0.468614 0.407447 -1.295719 Rotational constants (GHz): 1.9996100 0.7626800 0.6472000 Vibrational harmonic frequencies (cm-1): 27.5255 45.4128 73.8331 89.0598 183.0477 207.9731 234.2328 259.8386 309.7600 324.9559 377.0280 436.8096 482.2242 581.5353 666.9172 686.2958 749.7498 811.3762 894.9677 915.1612 925.3673 937.5514 960.4384 1003.8224 1014.7780 1060.4461 1086.5286 1116.6191 1172.8297 1179.7700 1207.4331 1242.7506 1296.8786 1330.2694 1366.7917 1383.1404 1412.2961 1431.9011 1475.5659 1483.7227 1504.2390 1532.9093 1775.8915 3071.6944 3103.7675 3132.3158 3138.8621 3152.7895 3175.3751 3179.6005 3234.4879 Zero-point correction (Hartree): 0.142268 isoprene1NO3-34epoxy-2-O.phmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96424428 Electronic state : 2-A Cartesian coordinates (Angs): O 3.082100 -0.108211 -0.389721 C 2.569753 -1.364544 0.031206 C 2.025982 -0.104092 0.537872 C 0.701128 0.437661 0.026070 C -0.365881 0.273099 1.122364 O -1.644972 0.661057 0.639599 N -2.343608 -0.342594 -0.038002 O -1.942480 -1.464113 0.056825 O -3.297028 0.076039 -0.608207 H 2.008555 -1.898152 -0.725757 H 3.237447 -1.947164 0.653028 H 2.298970 0.225823 1.537836 C 0.860189 1.925118 -0.358711 H -0.392636 -0.750093 1.489311 H -0.170988 0.953102 1.950005 H 1.585201 2.010256 -1.163654 H 1.227535 2.464583 0.514449 H -0.097007 2.335467 -0.669475 O 0.297524 -0.164661 -1.132562 Rotational constants (GHz): 2.4604500 0.6798900 0.6203200 Vibrational harmonic frequencies (cm-1): 42.4026 65.4590 80.4800 116.2618 182.4211 222.0541 251.5411 271.3258 309.8915 348.0678 389.7523 437.6803 503.9190 611.9259 663.9215 684.8289 784.5771 814.3930 893.7605 911.7861 929.3895 936.0975 956.6077 984.7825 1027.6151 1096.4598 1104.2573 1131.7709 1166.0380 1179.6944 1184.6369 1258.9983 1296.6351 1318.4377 1369.0694 1383.1602 1421.5357 1440.9756 1478.1965 1487.0010 1504.4076 1535.5542 1777.8706 3075.2020 3107.2578 3126.3819 3136.4170 3159.7169 3165.0112 3183.8601 3232.9802 Zero-point correction (Hartree): 0.142938 isoprene1NO3-34epoxy-2-O.phpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95721336 Electronic state : 2-A Cartesian coordinates (Angs): O 2.693895 -0.723824 0.765389 C 2.713332 -0.945529 -0.639801 C 1.463970 -0.708523 0.085789 C 0.720521 0.630174 0.045619 C -0.368355 0.566852 -1.070292 O -1.704750 0.718006 -0.591341 N -2.264660 -0.419433 -0.036470 O -1.605843 -1.422867 -0.042532 O -3.360603 -0.242099 0.384538 H 3.147655 -0.142907 -1.220872 H 2.963303 -1.955484 -0.939221 H 0.804453 -1.541885 0.302869 C 0.169251 0.957136 1.428671 H -0.253410 1.432016 -1.717482 H -0.281484 -0.342212 -1.660822 H 1.013292 1.040987 2.110486 H -0.493211 0.173710 1.796395 H -0.371332 1.901213 1.411158 O 1.618680 1.592026 -0.381946 Rotational constants (GHz): 2.2627600 0.7000500 0.6444600 Vibrational harmonic frequencies (cm-1): 40.6035 59.4727 83.5294 113.9188 193.3860 256.0608 269.8350 290.9605 322.4737 330.2347 409.2858 452.7255 505.1974 638.1225 678.5509 712.2462 747.3308 821.0167 877.2847 917.7755 938.8484 959.1768 975.4725 1003.3972 1044.3110 1094.0886 1119.1816 1160.7373 1177.3645 1187.0400 1202.9363 1284.2327 1318.2597 1364.5176 1390.6601 1404.7354 1424.0385 1481.8278 1489.3306 1495.8828 1503.3141 1590.1349 1767.6317 3076.9949 3113.2023 3140.5110 3153.7191 3165.0412 3170.0876 3174.4832 3237.2702 Zero-point correction (Hartree): 0.144273 isoprene1NO3-34epoxy-2-O.phppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96377795 Electronic state : 2-A Cartesian coordinates (Angs): O 2.723421 -0.607943 0.921577 C 2.907170 -0.919106 -0.451456 C 1.573265 -0.741191 0.125427 C 0.780266 0.537605 -0.114125 C -0.370441 0.287913 -1.099784 O -1.267806 -0.725552 -0.629499 N -2.413174 -0.277950 0.023022 O -3.063884 -1.171336 0.460598 O -2.615522 0.900236 0.066270 H 3.326521 -0.113408 -1.041633 H 3.274957 -1.917612 -0.650702 H 0.962279 -1.613499 0.338034 C 0.273889 1.077640 1.240366 H -0.899992 1.214514 -1.297777 H 0.021496 -0.118373 -2.031186 H 1.130324 1.250560 1.886414 H -0.367499 0.322028 1.694846 H -0.289575 1.996172 1.099576 O 1.567392 1.538108 -0.614109 Rotational constants (GHz): 2.3282400 0.6556700 0.6104700 Vibrational harmonic frequencies (cm-1): 48.6614 62.0028 79.8531 106.9156 185.3548 239.4588 254.3320 269.5768 287.6024 357.6226 396.0844 425.1730 498.2256 584.3242 667.7972 687.1101 744.2993 813.6289 874.6555 917.2567 928.8533 935.2479 963.6520 992.6795 1022.8205 1075.3539 1105.6911 1129.0579 1178.3823 1185.8586 1201.5890 1239.3426 1300.4712 1321.9612 1366.4816 1382.7512 1414.3136 1427.2788 1477.5614 1481.6455 1502.9415 1531.8024 1770.2035 3075.3588 3107.9313 3133.0494 3151.5834 3158.3493 3181.7303 3184.5148 3229.6173 Zero-point correction (Hartree): 0.142745 isoprene1NO3-34epoxy-2-O.phptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.08946292 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98278812 T1 diagnostic: 0.021774 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94997975 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96274417 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.95696048 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.96779868 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74277742 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73469668 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96467072 Electronic state : 2-A Cartesian coordinates (Angs): O 2.863986 -0.838355 0.576277 C 2.523326 -1.351560 -0.702672 C 1.513350 -0.784531 0.193018 C 0.952830 0.611522 -0.047848 C -0.473521 0.552599 -0.606200 O -1.274807 -0.121767 0.372699 N -2.603652 -0.274492 0.011676 O -2.937971 0.168619 -1.049111 O -3.248433 -0.842679 0.833836 H 2.871887 -0.751308 -1.534382 H 2.605920 -2.426224 -0.803680 H 0.850754 -1.446634 0.741502 C 1.009997 1.417698 1.267729 H -0.846024 1.562013 -0.770123 H -0.494817 -0.001463 -1.544072 H 2.037857 1.444413 1.618751 H 0.381188 0.916414 2.001777 H 0.644766 2.429386 1.104398 O 1.724492 1.324243 -0.923709 Rotational constants (GHz): 2.2131900 0.5941600 0.5660600 Vibrational harmonic frequencies (cm-1): 51.8962 55.4010 89.4686 132.6452 160.3417 214.0495 216.5487 267.5160 276.3394 325.5966 363.8954 403.5496 503.8590 593.2635 645.2169 749.7089 762.4842 820.0459 890.4828 929.9305 942.3665 950.6728 965.9138 997.7779 1029.0147 1092.0600 1108.7374 1131.4965 1177.3953 1184.6853 1210.1194 1232.0179 1293.4625 1308.9529 1364.4451 1383.0241 1424.4953 1433.0026 1481.4581 1498.3635 1515.3594 1533.9566 1767.0429 3080.2152 3092.4563 3133.2172 3155.5980 3157.2438 3163.8085 3182.0332 3229.8330 Zero-point correction (Hartree): 0.142778 isoprene1NO3-34epoxy-2-O.phptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96308293 Electronic state : 2-A Cartesian coordinates (Angs): O -3.319562 0.055311 -0.248193 C -2.971240 -1.159039 0.398508 C -2.048148 -0.477570 -0.511249 C -0.870485 0.331673 0.025218 C 0.411053 -0.466564 -0.222185 O 1.502470 0.391517 0.113185 N 2.743981 -0.207298 0.007443 O 2.775938 -1.349409 -0.356428 O 3.640112 0.517800 0.298438 H -2.804246 -1.067071 1.464894 H -3.511968 -2.033039 0.058372 H -1.914429 -0.861416 -1.519240 C -0.845264 1.704824 -0.679006 H 0.428844 -1.352920 0.410755 H 0.488017 -0.767746 -1.267243 H -1.811581 2.183416 -0.546263 H -0.660770 1.539640 -1.740931 H -0.056267 2.328138 -0.268843 O -1.026579 0.620049 1.354082 Rotational constants (GHz): 2.8676700 0.5445900 0.5078000 Vibrational harmonic frequencies (cm-1): 54.0658 56.2639 83.7485 124.8474 159.3286 213.3083 235.4028 266.3997 270.9994 312.9334 377.7229 385.5114 502.1732 602.1763 644.6685 735.7116 802.0945 821.3216 899.2717 929.0122 935.8635 954.1384 960.1063 993.6913 1024.6433 1096.2537 1108.2056 1138.4633 1175.7875 1182.0724 1187.4120 1260.3410 1280.1587 1320.2946 1366.3974 1383.9548 1424.7339 1437.6472 1479.4767 1502.0995 1513.1760 1532.4224 1763.6057 3076.2467 3084.9782 3132.9053 3137.8342 3144.9268 3162.0265 3189.2450 3231.3286 Zero-point correction (Hartree): 0.142744 isoprene1NO3-34epoxy-2-O.plcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96107854 Electronic state : 2-A Cartesian coordinates (Angs): O -1.095356 1.715124 0.459881 C -2.084934 1.626934 -0.556359 C -0.928835 0.732385 -0.539576 C -1.002335 -0.718457 -0.087729 C 0.256525 -1.111737 0.691340 O 1.423515 -0.983993 -0.129930 N 2.179982 0.171752 0.048986 O 3.092931 0.237026 -0.710460 O 1.849339 0.935590 0.907000 H -3.052524 1.270248 -0.227361 H -2.096389 2.452562 -1.256302 H -0.127348 0.933096 -1.245521 C -2.218901 -0.996406 0.813927 H 0.358913 -0.514594 1.593749 H 0.213582 -2.172101 0.930597 H -3.131323 -0.987189 0.223037 H -2.264148 -0.217010 1.573760 H -2.117075 -1.971136 1.284940 O -1.167014 -1.552804 -1.170168 Rotational constants (GHz): 1.7754200 0.8529000 0.7002600 Vibrational harmonic frequencies (cm-1): 37.0560 56.8793 72.0881 91.0223 186.0421 239.8981 243.8574 285.0961 316.9540 333.4062 398.8195 434.3454 517.0637 550.8624 670.2815 690.3601 733.2963 812.9891 905.4489 923.8554 928.0773 943.1640 962.8534 979.1025 1006.9917 1081.7334 1108.4402 1129.8853 1171.3254 1188.1021 1203.9543 1242.1526 1304.6865 1326.6069 1366.4248 1386.4928 1413.4520 1443.3942 1468.0019 1488.1348 1510.3323 1547.4177 1769.6217 3078.6390 3112.8299 3139.2375 3143.9581 3164.6758 3171.0950 3178.2156 3232.5269 Zero-point correction (Hartree): 0.142821 isoprene1NO3-34epoxy-2-O.plmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96322702 Electronic state : 2-A Cartesian coordinates (Angs): O 2.425040 -1.005802 0.725548 C 2.879402 -0.825694 -0.612024 C 1.461498 -0.757624 -0.269816 C 0.701813 0.576560 -0.111906 C -0.299617 0.371590 1.045821 O -1.235104 -0.654092 0.741476 N -2.335118 -0.235991 -0.012121 O -2.971771 -1.147538 -0.429631 O -2.523230 0.938925 -0.120352 H 3.437448 0.085037 -0.783859 H 3.260434 -1.719343 -1.088943 H 0.811787 -1.591378 -0.508386 C 1.613128 1.754027 0.199383 H 0.233588 0.007547 1.922496 H -0.813476 1.299880 1.278808 H 2.218467 1.990677 -0.672629 H 2.263274 1.530185 1.044731 H 1.010344 2.629456 0.436980 O 0.028392 0.706847 -1.298681 Rotational constants (GHz): 2.2904500 0.7110700 0.6470500 Vibrational harmonic frequencies (cm-1): 44.2271 62.0351 70.2967 102.0497 186.1370 212.2085 255.9705 272.1582 319.4548 355.1388 400.4886 439.4436 514.0176 537.6525 669.4358 683.5423 722.5337 815.3829 870.5334 908.4408 919.6265 944.6373 961.9662 975.7362 1033.4098 1095.5762 1109.0646 1131.8838 1164.4225 1173.0004 1189.6258 1231.8736 1303.5135 1309.4058 1370.2003 1398.7738 1412.1605 1427.0734 1480.0241 1495.7350 1501.2799 1540.8868 1776.6612 3074.6036 3111.2963 3146.0200 3149.2606 3163.3682 3174.0288 3177.4649 3239.9938 Zero-point correction (Hartree): 0.142667 isoprene1NO3-34epoxy-2-O.plmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96407147 Electronic state : 2-A Cartesian coordinates (Angs): O -2.762889 -0.572524 -0.872186 C -3.274375 -0.140276 0.381435 C -1.914298 -0.661295 0.258645 C -0.669722 0.209119 0.227411 C 0.236595 -0.311349 -0.907534 O 1.492793 0.352818 -0.901411 N 2.440443 -0.195169 -0.032605 O 2.215901 -1.273131 0.431369 O 3.390117 0.505089 0.101982 H -3.439942 0.925758 0.467279 H -4.040637 -0.776687 0.805149 H -1.723917 -1.674472 0.601930 C -0.974354 1.700595 -0.000358 H 0.375189 -1.386737 -0.832480 H -0.205912 -0.065228 -1.870352 H -1.438218 2.130968 0.883952 H -1.654570 1.779927 -0.848420 H -0.050128 2.230015 -0.214910 O -0.001926 0.165481 1.425058 Rotational constants (GHz): 2.8100400 0.6239300 0.6102200 Vibrational harmonic frequencies (cm-1): 47.6198 59.9311 80.1997 109.8389 190.4666 257.1132 274.9625 293.6631 301.1502 364.5317 392.2062 425.5359 501.5269 558.7336 669.0005 685.3661 769.8616 814.7614 903.3767 911.4133 929.1156 935.7194 942.5644 990.0925 1017.4123 1096.0263 1116.9927 1133.7682 1169.5958 1180.0783 1191.7478 1241.9385 1294.9173 1314.4452 1368.0440 1382.0349 1423.1692 1446.9327 1482.6027 1491.1898 1509.4502 1545.9389 1776.9204 3076.0638 3116.8983 3140.8392 3146.0275 3159.9914 3174.2456 3178.6894 3235.6006 Zero-point correction (Hartree): 0.143115 isoprene1NO3-34epoxy-2-O.plpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96289058 Electronic state : 2-A Cartesian coordinates (Angs): O -0.205134 1.661708 0.231000 C -1.573986 1.991055 0.046477 C -0.980539 0.825632 -0.607274 C -1.191510 -0.606202 -0.136022 C 0.087647 -1.444122 -0.313404 O 1.141410 -0.987902 0.534422 N 2.013553 -0.053467 -0.025390 O 1.897661 0.193147 -1.190327 O 2.794977 0.365390 0.762393 H -2.197903 1.867526 0.921941 H -1.752334 2.881652 -0.542415 H -0.733205 0.902463 -1.661750 C -1.659677 -0.679318 1.330533 H -0.109179 -2.462740 0.013766 H 0.409922 -1.449711 -1.351171 H -2.669017 -0.287374 1.423300 H -0.969888 -0.085398 1.929012 H -1.645916 -1.711911 1.669691 O -2.193785 -1.207656 -0.855801 Rotational constants (GHz): 1.7382800 0.9378200 0.7785800 Vibrational harmonic frequencies (cm-1): 66.7835 72.1778 110.4289 125.0020 190.8349 224.5651 251.7095 282.4435 311.1313 374.9254 384.2146 448.9106 496.7150 557.1012 680.3258 685.2028 728.6514 812.7143 892.9877 913.5553 925.4954 939.7908 972.0828 992.4609 1019.3609 1088.9108 1111.9871 1139.5945 1169.7105 1176.5957 1182.6515 1236.3299 1307.7824 1328.7863 1364.2512 1382.5918 1415.8543 1441.1356 1481.3638 1484.5545 1511.4965 1544.2384 1779.0024 3081.2931 3115.3296 3143.8807 3152.7819 3168.3247 3175.0559 3177.2049 3235.5373 Zero-point correction (Hartree): 0.143196 isoprene1NO3-34epoxy-2-O.plpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96146470 Electronic state : 2-A Cartesian coordinates (Angs): O 2.261774 -1.263356 -0.548524 C 3.122442 -0.557883 0.334167 C 2.108966 0.138404 -0.458724 C 0.788779 0.640473 0.115382 C -0.267937 0.303869 -0.971895 O -1.588625 0.664246 -0.586918 N -2.361281 -0.357458 -0.036021 O -1.893411 -1.457565 0.009638 O -3.427582 0.025126 0.320961 H 2.949157 -0.743241 1.386194 H 4.157722 -0.508035 0.021771 H 2.432289 0.693444 -1.335242 C 0.423549 0.035987 1.465433 H -0.071470 0.893869 -1.864574 H -0.198677 -0.757909 -1.193789 H 1.109284 0.408679 2.223965 H 0.479419 -1.050722 1.424482 H -0.581099 0.341608 1.749639 O 0.797537 2.013976 0.171534 Rotational constants (GHz): 2.3009100 0.6809500 0.6183000 Vibrational harmonic frequencies (cm-1): 49.6191 63.4454 82.7118 111.2623 188.9184 248.0584 273.4474 284.2633 341.4397 351.7962 366.4154 437.9435 505.1491 546.6208 668.6107 684.0207 757.2508 813.1469 875.2686 903.7993 932.8224 943.2452 945.6851 975.1423 1013.6547 1088.9988 1110.5678 1127.3057 1164.4858 1182.1187 1192.5241 1211.8450 1298.4977 1344.2870 1368.9494 1388.6497 1413.2524 1444.8336 1479.8784 1491.5861 1517.0339 1543.4088 1772.9793 3080.2544 3113.7961 3139.7738 3144.8811 3157.9028 3168.6079 3179.9551 3234.7904 Zero-point correction (Hartree): 0.142898 isoprene1NO3-34epoxy-2-O.plptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96155725 Electronic state : 2-A Cartesian coordinates (Angs): O -2.466117 -1.275800 -0.550255 C -3.383271 -0.291740 -0.086255 C -2.062592 -0.451370 0.516071 C -0.878132 0.488920 0.208092 C 0.354035 -0.419953 0.199337 O 1.475562 0.442842 -0.026111 N 2.692914 -0.211307 -0.059616 O 2.683830 -1.399102 0.100106 O 3.612401 0.518908 -0.249611 H -3.566177 0.521785 -0.774941 H -4.245439 -0.682416 0.438399 H -1.978282 -0.947772 1.476829 C -1.053225 1.244345 -1.103462 H 0.463793 -0.916217 1.162038 H 0.282811 -1.157967 -0.598900 H -1.853147 1.973354 -0.999924 H -1.286731 0.549875 -1.910179 H -0.135513 1.774342 -1.346596 O -0.854752 1.331023 1.296856 Rotational constants (GHz): 2.5910400 0.5721000 0.5296800 Vibrational harmonic frequencies (cm-1): 47.4558 48.7858 70.8322 116.8653 136.3473 200.1619 233.2469 246.5616 297.8963 319.0611 350.6601 378.2903 486.7449 536.9485 642.2166 724.0851 803.9118 819.4101 876.0777 881.6289 926.5382 957.3563 959.7400 1002.5497 1026.2776 1089.9751 1111.4412 1117.9656 1134.2517 1175.4540 1186.5365 1232.6541 1285.3725 1323.1175 1361.0622 1390.2085 1419.1595 1434.1418 1495.5050 1502.8773 1510.0985 1542.0257 1763.5109 3080.4502 3093.0678 3148.0711 3156.2199 3161.3527 3163.5144 3170.7993 3243.9847 Zero-point correction (Hartree): 0.142118 isoprene1NO3-34epoxy-2-O.pmcpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96202204 Electronic state : 2-A Cartesian coordinates (Angs): O 0.132727 1.487763 -0.778812 C -0.531760 2.045875 0.343425 C -1.177909 1.042614 -0.506121 C -1.375340 -0.405239 -0.089267 C -0.208066 -1.023371 0.682522 O 0.938841 -1.165815 -0.155615 N 2.003683 -0.309407 0.104678 O 1.992061 0.317546 1.125877 O 2.833167 -0.347240 -0.741517 H -0.115226 1.762409 1.302961 H -0.817606 3.084812 0.238151 H -1.924781 1.367874 -1.224104 C -2.642135 -0.489970 0.790531 H 0.044620 -0.459172 1.575128 H -0.485129 -2.039180 0.960099 H -3.480185 -0.028591 0.273438 H -2.455022 0.042742 1.722047 H -2.883239 -1.529092 1.003790 O -1.684041 -1.174178 -1.188784 Rotational constants (GHz): 1.8300700 0.9099700 0.7756100 Vibrational harmonic frequencies (cm-1): 76.5016 87.6064 111.3048 143.3787 193.4962 208.2726 245.3119 257.7405 318.1794 335.5433 394.4354 457.2567 481.7674 547.4048 664.8283 693.5419 756.1641 808.8954 904.7417 916.8320 932.4384 935.8214 977.6031 1005.2340 1026.5546 1050.6368 1101.5358 1119.0514 1171.4372 1183.2781 1208.1431 1247.1534 1316.7914 1327.6292 1366.0139 1388.6824 1418.6406 1448.0470 1477.1810 1487.5767 1503.5149 1547.9479 1775.0033 3076.0105 3109.2416 3134.3632 3150.1838 3159.8197 3168.9749 3179.6095 3224.7611 Zero-point correction (Hartree): 0.143119 isoprene1NO3-34epoxy-2-O.pmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96021443 Electronic state : 2-A Cartesian coordinates (Angs): O -2.317258 -1.362388 0.348282 C -2.968622 -0.460756 -0.533040 C -2.058219 0.012225 0.508789 C -0.653801 0.523568 0.193152 C 0.058199 -0.330997 -0.891684 O 1.165006 -1.045665 -0.354109 N 2.271382 -0.255670 -0.081977 O 2.258061 0.875865 -0.480602 O 3.124433 -0.835712 0.505188 H -2.632886 -0.498344 -1.564238 H -4.037119 -0.364051 -0.390704 H -2.468792 0.455032 1.410163 C -0.783011 1.996029 -0.253428 H -0.584926 -1.135231 -1.239077 H 0.382148 0.278581 -1.731538 H -1.353905 2.558906 0.481578 H -1.301474 2.019460 -1.211534 H 0.206932 2.431012 -0.363900 O 0.060142 0.568388 1.361285 Rotational constants (GHz): 2.3003700 0.7333000 0.6566500 Vibrational harmonic frequencies (cm-1): 39.3389 79.6948 103.8354 120.0820 192.2028 237.6785 245.3241 295.6544 320.9681 352.7987 399.7585 481.0080 506.5566 527.7567 671.2237 700.5325 780.0172 818.6506 863.2912 928.0760 935.2396 947.9500 961.1268 983.0866 1023.9937 1063.7097 1111.8427 1130.4212 1164.9416 1172.9515 1182.7598 1244.2939 1312.7544 1337.1436 1379.6078 1389.2532 1420.3109 1438.8694 1480.1419 1484.5991 1501.6493 1547.9298 1769.5344 3075.2565 3116.0210 3126.0168 3157.5120 3162.6674 3174.4698 3178.9891 3219.8516 Zero-point correction (Hartree): 0.143204 isoprene1NO3-34epoxy-2-O.pmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96256437 Electronic state : 2-A Cartesian coordinates (Angs): O -2.255425 -1.396157 0.322681 C -2.903462 -0.585046 -0.642931 C -2.102705 0.002955 0.433964 C -0.712485 0.572377 0.223583 C 0.057696 -0.162987 -0.886798 O 1.404695 0.292480 -0.921367 N 2.274664 -0.374503 -0.052612 O 1.898552 -1.393633 0.441194 O 3.322122 0.177461 0.047413 H -2.500773 -0.655046 -1.646834 H -3.983506 -0.555936 -0.572956 H -2.614293 0.447225 1.282501 C -0.822517 2.078400 -0.101131 H 0.013946 -1.238559 -0.741655 H -0.331698 0.095796 -1.869294 H -1.322073 2.599750 0.712223 H -1.406186 2.188391 -1.014493 H 0.170179 2.497360 -0.245143 O -0.000870 0.545892 1.398056 Rotational constants (GHz): 2.2107200 0.7244400 0.6549800 Vibrational harmonic frequencies (cm-1): 26.4397 66.7748 73.6548 107.7730 193.1490 212.0107 230.8115 270.5975 315.7121 346.1795 417.0249 463.5872 497.4975 542.5597 674.6654 687.7468 765.7996 814.4615 885.5202 909.0082 925.4550 933.4803 956.9673 987.1115 1030.0376 1101.0932 1106.9443 1134.3933 1167.4406 1180.1755 1212.5109 1229.9812 1311.0611 1315.6643 1368.7889 1384.8910 1415.0084 1444.5176 1478.4330 1492.7063 1503.6225 1546.9813 1778.0907 3075.9437 3114.4778 3133.0658 3150.5556 3159.6016 3175.3438 3180.1225 3221.4940 Zero-point correction (Hartree): 0.142880 isoprene1NO3-34epoxy-2-O.pmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96011031 Electronic state : 2-A Cartesian coordinates (Angs): O -0.922082 1.822919 -0.367671 C -1.978332 1.708583 0.569360 C -1.766853 0.698550 -0.469324 C -1.179407 -0.675862 -0.159190 C 0.167493 -0.593770 0.553507 O 1.109986 -0.192116 -0.443689 N 2.378336 0.034542 0.044403 O 2.554674 -0.128909 1.220966 O 3.153244 0.369290 -0.792827 H -1.667970 1.504284 1.588740 H -2.779706 2.428069 0.457813 H -2.422065 0.689196 -1.334403 C -2.174529 -1.462496 0.724198 H 0.148212 0.135731 1.361593 H 0.446957 -1.570885 0.945439 H -3.166656 -1.421508 0.280853 H -2.201522 -1.005088 1.712208 H -1.859822 -2.499907 0.810957 O -1.090325 -1.440149 -1.297445 Rotational constants (GHz): 1.8057200 0.7421800 0.6532700 Vibrational harmonic frequencies (cm-1): 39.9524 67.0463 82.6985 135.4101 172.5787 226.4074 230.0042 250.6907 296.6053 330.0419 358.8291 451.9335 495.6093 549.7337 645.5408 726.4485 796.9439 820.5496 917.9850 935.0437 939.8540 961.9898 977.8859 1003.8237 1024.6656 1062.6908 1111.3665 1125.3971 1168.1744 1181.2478 1206.1248 1250.2900 1299.4800 1310.8143 1364.8408 1390.5074 1423.1141 1444.9531 1478.8778 1498.4878 1501.7970 1546.7961 1760.3967 3076.5606 3094.3867 3123.5978 3152.4963 3159.1047 3161.2424 3170.8225 3215.5926 Zero-point correction (Hartree): 0.142881 isoprene1NO3-34epoxy-2-O.pmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96282164 Electronic state : 2-A Cartesian coordinates (Angs): O 2.583461 -0.766128 -0.847504 C 2.355017 -1.348507 0.427490 C 2.173760 0.085492 0.204122 C 0.797191 0.725320 0.084016 C -0.068030 -0.046797 -0.921338 O -1.437442 0.366628 -0.863377 N -2.258781 -0.390160 -0.045015 O -3.365907 0.037890 0.019380 O -1.794040 -1.360856 0.486725 H 1.487196 -1.995600 0.494777 H 3.242980 -1.695616 0.940074 H 2.931732 0.776002 0.559806 C 0.170125 0.827877 1.489968 H 0.244378 0.218039 -1.927955 H 0.002456 -1.121684 -0.799024 H 0.852117 1.363050 2.146977 H 0.002231 -0.175681 1.874289 H -0.772195 1.370290 1.445164 O 0.920452 2.038967 -0.310794 Rotational constants (GHz): 2.0785500 0.7265000 0.6560400 Vibrational harmonic frequencies (cm-1): 39.3919 68.4686 98.6395 113.2122 194.2355 247.5254 260.6647 284.1154 291.7157 334.2839 444.7055 466.2445 492.2504 519.5089 682.7679 692.5843 746.6594 817.8219 879.2173 914.3037 929.0775 930.3848 962.4429 991.0354 1031.5556 1079.2386 1108.9636 1130.7352 1167.1540 1177.2471 1191.6283 1235.2102 1308.4334 1325.1512 1369.2172 1388.7060 1423.5807 1436.9255 1474.2667 1480.5149 1511.7674 1548.5140 1759.8968 3081.0477 3127.9278 3136.4295 3157.7061 3164.5361 3172.7431 3201.0545 3220.7158 Zero-point correction (Hartree): 0.143097 isoprene1NO3-34epoxy-2-O.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96339770 Electronic state : 2-A Cartesian coordinates (Angs): O 2.563661 -0.975208 -0.564810 C 1.828865 -1.641238 0.452477 C 1.983885 -0.185283 0.449818 C 0.880705 0.773361 0.025279 C -0.084297 0.176827 -1.009899 O -0.992514 -0.781634 -0.447091 N -2.233648 -0.295014 -0.053998 O -2.497071 0.847049 -0.294086 O -2.895892 -1.122602 0.486268 H 0.895736 -2.087003 0.133342 H 2.426592 -2.226066 1.140114 H 2.696522 0.270662 1.129867 C 0.155869 1.286850 1.283950 H -0.631152 0.980777 -1.491043 H 0.474239 -0.390515 -1.752084 H 0.886948 1.691423 1.980004 H -0.362423 0.452407 1.756090 H -0.560007 2.060610 1.019244 O 1.474181 1.888608 -0.523694 Rotational constants (GHz): 1.9176500 0.7859700 0.6603600 Vibrational harmonic frequencies (cm-1): 50.7950 68.2048 79.6856 97.7126 196.9157 229.1391 258.6734 267.5034 300.1459 353.9747 400.1564 432.2386 508.1306 531.3493 680.7947 689.8178 740.1423 815.0024 872.3677 915.1800 923.0727 934.6196 971.2762 993.4072 1033.7293 1071.4322 1106.7840 1121.7833 1172.7850 1181.2723 1191.4622 1249.7256 1317.2199 1320.6203 1371.6304 1387.2889 1409.4592 1443.4620 1484.9394 1489.7692 1502.7440 1547.0757 1766.6023 3076.7658 3121.2822 3142.2640 3153.9944 3159.0898 3176.3392 3190.8595 3235.8851 Zero-point correction (Hartree): 0.142924 isoprene1NO3-34epoxy-2-O.pmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96243369 Electronic state : 2-A Cartesian coordinates (Angs): O 2.324479 -1.395732 -0.540652 C 2.622493 -1.094601 0.814133 C 2.304294 -0.039528 -0.148246 C 0.961758 0.681696 -0.181641 C -0.186906 -0.327139 -0.158664 O -1.376184 0.439290 0.056793 N -2.538907 -0.306635 0.042113 O -2.434054 -1.489035 -0.122308 O -3.518192 0.349236 0.205249 H 1.878475 -1.414770 1.534272 H 3.653999 -1.249597 1.104068 H 3.110544 0.568666 -0.545909 C 0.904498 1.681159 0.993365 H -0.242522 -0.847823 -1.111411 H -0.073197 -1.058794 0.639563 H 1.818035 2.271127 1.010896 H 0.815608 1.117168 1.921143 H 0.046575 2.339098 0.889091 O 0.894952 1.472722 -1.305355 Rotational constants (GHz): 2.0624600 0.6523200 0.5672100 Vibrational harmonic frequencies (cm-1): 52.2320 60.5955 97.9340 113.0542 166.8953 217.8875 226.8124 248.0597 282.5670 316.3116 372.1293 474.8213 488.8810 517.1046 650.4804 728.1143 803.5817 822.2076 888.9413 919.0016 931.9219 954.4964 966.6528 992.0414 1029.8976 1099.0051 1107.3771 1133.1790 1165.7802 1179.1495 1189.7204 1242.3288 1285.5453 1313.0210 1370.3341 1390.5375 1429.2050 1437.9486 1478.0178 1494.9251 1505.2903 1546.3481 1762.5833 3078.8036 3107.4777 3131.7266 3156.9505 3160.9995 3167.7259 3181.0307 3221.8411 Zero-point correction (Hartree): 0.142749 isoprene1NO3-34epoxy-2-O.ppcmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96371020 Electronic state : 2-A Cartesian coordinates (Angs): O 2.218059 1.184384 -0.850872 C 1.683178 1.802525 0.311981 C 0.968900 0.736621 -0.386868 C 0.950364 -0.683977 0.161224 C -0.381296 -1.037194 0.841282 O -1.493257 -0.930632 -0.055777 N -2.201021 0.265577 -0.013904 O -1.857732 1.096841 0.776380 O -3.086409 0.298982 -0.806254 H 2.205128 1.557591 1.229218 H 1.366920 2.829776 0.184925 H 0.132474 0.993726 -1.030403 C 1.248967 -1.666796 -0.992296 H -0.362737 -2.085838 1.130196 H -0.543976 -0.416954 1.717788 H 2.183524 -1.383286 -1.468554 H 0.431906 -1.600802 -1.710070 H 1.317382 -2.683770 -0.612079 O 1.951321 -0.896645 1.067070 Rotational constants (GHz): 1.7934500 0.8065600 0.6856100 Vibrational harmonic frequencies (cm-1): 43.1766 67.5936 77.3040 115.7718 183.5821 222.3263 245.8502 263.2983 289.3212 352.9265 410.4078 431.0811 502.7735 590.5504 666.6412 686.6208 743.7430 814.7916 882.5059 920.9836 928.0522 949.4858 953.7197 990.7708 1025.0263 1080.4527 1103.2806 1128.9045 1175.3768 1179.9733 1194.8139 1243.9889 1315.4177 1323.3356 1367.0167 1384.4695 1415.1808 1435.1475 1480.3627 1482.8283 1504.2239 1534.1235 1767.4743 3076.5851 3117.8108 3133.6474 3144.0483 3159.8043 3180.0585 3181.2300 3231.1998 Zero-point correction (Hartree): 0.142839 isoprene1NO3-34epoxy-2-O.ppcpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.08972557 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98255068 T1 diagnostic: 0.020671 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95206798 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96337312 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.95812691 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.96772132 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.73938233 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73229187 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96495852 Electronic state : 2-A Cartesian coordinates (Angs): O -1.903205 1.720645 0.199876 C -0.604057 1.942654 -0.329901 C -0.901118 0.791465 0.524717 C -1.080594 -0.594578 -0.078912 C 0.166486 -1.460939 0.104143 O 1.279711 -0.907700 -0.610852 N 2.083845 -0.031685 0.102134 O 1.900162 0.071834 1.282512 O 2.891995 0.509788 -0.580574 H -0.520584 1.782613 -1.398347 H -0.075497 2.791834 0.084242 H -0.578163 0.802062 1.561133 C -2.278803 -1.291614 0.597364 H 0.420783 -1.598265 1.151967 H 0.005890 -2.422984 -0.377061 H -3.168578 -0.685400 0.447715 H -2.074927 -1.375119 1.664705 H -2.433033 -2.281839 0.174229 O -1.415450 -0.533695 -1.406961 Rotational constants (GHz): 1.7574400 0.8894600 0.7430200 Vibrational harmonic frequencies (cm-1): 48.0689 59.1754 99.5239 121.9662 187.4300 215.5837 239.8692 252.8126 287.1625 356.5253 400.2008 437.4764 523.9699 581.7414 677.8845 687.0078 748.6993 815.9670 904.8523 918.7377 931.7591 947.9610 961.7546 997.0873 1009.4797 1071.6121 1083.6968 1116.1984 1175.1701 1181.5417 1201.7190 1250.0164 1299.6465 1334.5512 1364.0716 1386.7764 1411.2306 1437.9333 1472.7570 1481.8725 1504.0187 1532.6556 1763.6374 3074.3115 3116.3400 3133.2637 3155.1040 3156.5286 3175.3565 3178.0177 3230.8918 Zero-point correction (Hartree): 0.142845 isoprene1NO3-34epoxy-2-O.ptcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96077953 Electronic state : 2-A Cartesian coordinates (Angs): O -0.378001 1.724829 -0.002520 C -1.786066 1.862785 0.128569 C -1.198474 0.764354 -0.636066 C -1.103144 -0.660014 -0.108374 C 0.169893 -1.343120 -0.668939 O 1.229391 -0.437718 -0.981120 N 1.981316 -0.003597 0.101966 O 1.743359 -0.493227 1.170017 O 2.796907 0.804846 -0.193979 H -2.176390 1.684237 1.122005 H -2.212310 2.701383 -0.406797 H -1.208886 0.831741 -1.720163 C -1.205489 -0.723326 1.429448 H 0.517819 -2.138106 -0.014628 H -0.072508 -1.756014 -1.646138 H -2.238281 -0.567295 1.733581 H -0.571757 0.052461 1.852929 H -0.870749 -1.695398 1.780153 O -2.178715 -1.410220 -0.527715 Rotational constants (GHz): 1.7172500 0.9521200 0.7938700 Vibrational harmonic frequencies (cm-1): 43.0951 74.7762 104.5812 128.3136 205.1702 260.1589 271.2071 297.5077 322.5066 337.8170 405.7728 418.3913 496.3014 559.3517 672.8020 704.7490 723.7400 817.8676 888.6166 913.5645 929.3383 942.3285 965.6528 986.2792 1014.0503 1086.7341 1116.1118 1143.0966 1170.9423 1181.4510 1192.0860 1233.6936 1304.4052 1326.7546 1370.2209 1391.0417 1417.1560 1438.9026 1479.7397 1488.3962 1507.7488 1545.5696 1776.1673 3085.3627 3109.7676 3141.9110 3146.9592 3168.8742 3169.3712 3181.0278 3235.2622 Zero-point correction (Hartree): 0.143280 isoprene1NO3-34epoxy-2-O.ptctp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96352671 Electronic state : 2-A Cartesian coordinates (Angs): O -1.735336 -1.485267 -0.799831 C -2.827142 -1.230463 0.074900 C -1.474651 -0.781419 0.399145 C -0.995814 0.654376 0.229069 C 0.380420 0.674214 -0.435711 O 1.232314 -0.101225 0.418520 N 2.534479 -0.211303 -0.031987 O 2.809821 0.345548 -1.056959 O 3.225060 -0.863483 0.683520 H -3.561126 -0.528783 -0.299274 H -3.220860 -2.103596 0.579340 H -0.913207 -1.341187 1.139129 C -1.946748 1.497910 -0.639799 H 0.336399 0.220050 -1.424677 H 0.753405 1.694489 -0.497730 H -2.872262 1.685466 -0.101569 H -2.156420 0.941415 -1.552827 H -1.481015 2.449110 -0.885031 O -0.962191 1.301234 1.442367 Rotational constants (GHz): 2.0385600 0.6497600 0.5945900 Vibrational harmonic frequencies (cm-1): 44.2283 57.9552 92.0976 125.4223 168.0381 223.1316 255.6647 262.4473 305.3531 336.7724 358.9331 415.7416 526.7175 561.1176 635.7804 728.7701 787.7349 820.9948 921.4578 930.4062 939.0261 954.3883 970.4288 986.9985 1012.8070 1089.9996 1115.3699 1133.5272 1170.6808 1188.8893 1216.9520 1234.4598 1304.0123 1312.5596 1360.9394 1386.9057 1424.2413 1445.1228 1486.9978 1503.1953 1508.0844 1547.0650 1764.7666 3078.6030 3097.9288 3143.0852 3161.2349 3165.8847 3166.9029 3174.1950 3233.7860 Zero-point correction (Hartree): 0.143155 isoprene1NO3-34epoxy-2-O.ptpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96157485 Electronic state : 2-A Cartesian coordinates (Angs): O -0.296028 1.638948 0.272562 C -1.671449 1.924082 0.049691 C -1.013068 0.786715 -0.587968 C -1.177640 -0.664614 -0.086449 C 0.125356 -1.434091 -0.367942 O 1.190335 -1.001055 0.480607 N 2.015094 -0.002643 -0.035871 O 2.793022 0.401630 0.763613 O 1.872807 0.305404 -1.183394 H -2.314904 1.768982 0.905132 H -1.861471 2.810874 -0.540859 H -0.734684 0.850990 -1.633478 C -1.564530 -0.728262 1.386167 H -0.013612 -2.481037 -0.103631 H 0.403929 -1.356933 -1.414895 H -2.579342 -0.360707 1.517285 H -0.872158 -0.139064 1.984892 H -1.529088 -1.762268 1.726442 O -2.159679 -1.171843 -0.902236 Rotational constants (GHz): 1.7444500 0.9339400 0.7847000 Vibrational harmonic frequencies (cm-1): 62.1140 73.0315 104.9746 126.1218 184.7448 223.2964 245.3526 280.0160 316.9984 355.1291 381.6510 439.7612 494.2124 543.8657 675.0784 686.5703 708.7783 813.9413 870.1906 912.6236 925.3767 954.2803 964.2025 1000.3855 1027.9162 1080.2445 1093.5310 1117.0360 1154.4551 1173.4949 1186.0879 1233.6226 1302.9493 1331.1884 1363.3245 1388.5739 1416.4809 1423.1187 1484.4871 1493.9789 1501.8336 1540.0255 1776.6413 3079.4070 3110.1243 3146.9976 3154.5235 3171.7781 3173.0654 3177.0295 3241.1124 Zero-point correction (Hartree): 0.142809 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------------------------- TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.pmctp 2.581e+42 0.00 0.00 2.581e+42 77.7 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.plpmt 6.549e+42 1.51 1.51 5.130e+41 15.4 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.plppt 1.101e+43 2.30 2.30 2.273e+41 6.84 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.pmppt 1.029e+43 5.48 5.48 9.869e+38 0.0297 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.pmpmt 1.133e+43 5.85 5.85 5.845e+38 0.0176 Total 3.323e+42 100 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.plpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94447753 Electronic state : 2-A Cartesian coordinates (Angs): O 2.077567 -1.308546 -0.507462 C 3.065241 -0.744557 0.335721 C 2.146515 0.103344 -0.435343 C 0.997699 0.830144 0.231395 C -0.377919 0.221858 -1.133661 O -1.623331 0.602833 -0.724768 N -2.360973 -0.368489 0.002412 O -1.897840 -1.462939 0.083431 O -3.373730 0.076228 0.425343 H 2.895521 -0.882854 1.396300 H 4.085996 -0.858539 -0.006519 H 2.515696 0.601563 -1.325875 C 0.422343 0.209055 1.491305 H -0.073584 0.835876 -1.969237 H -0.181839 -0.842606 -1.145403 H 1.070564 0.489875 2.322629 H 0.363599 -0.875740 1.432223 H -0.558411 0.636988 1.690001 O 0.928083 2.061896 0.055018 Rotational constants (GHz): 2.1098500 0.6825100 0.6181400 Vibrational harmonic frequencies (cm-1): i465.6219 35.3395 65.4551 91.0302 119.0677 163.7093 219.3926 247.4325 262.0119 303.6481 336.3066 406.9638 461.9845 512.4715 532.3693 622.0156 643.0293 732.2557 758.4497 796.2039 876.3171 913.3478 939.0723 964.6650 991.1411 1041.9527 1066.0118 1112.9681 1167.7475 1168.3609 1180.4506 1236.1110 1252.6100 1281.1060 1378.5292 1388.5677 1411.4173 1466.7953 1479.2174 1497.3125 1534.0230 1554.1709 1799.9695 3070.1572 3136.7127 3140.3286 3144.7380 3160.4075 3171.6733 3230.9649 3276.4712 Zero-point correction (Hartree): 0.139748 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.plppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94321684 Electronic state : 2-A Cartesian coordinates (Angs): O 1.530844 -1.557531 -0.303112 C 2.688145 -1.184856 0.420869 C 1.989501 -0.229010 -0.448317 C 1.142380 0.884496 0.127203 C -0.441384 0.683900 -1.116188 O -1.156754 -0.448075 -0.841773 N -2.263686 -0.287886 0.034103 O -2.562242 0.822682 0.345411 O -2.747245 -1.328707 0.323897 H 2.558402 -1.124749 1.494373 H 3.614929 -1.624115 0.073833 H 2.428461 0.016351 -1.410025 C 0.466784 0.611070 1.457941 H -0.945148 1.621272 -0.932473 H 0.086659 0.554602 -2.050950 H 1.215715 0.729597 2.242362 H 0.069494 -0.402481 1.510807 H -0.317480 1.343288 1.630520 O 1.443174 2.050110 -0.205200 Rotational constants (GHz): 1.8231400 0.7725800 0.6579300 Vibrational harmonic frequencies (cm-1): i424.3559 22.9679 61.1728 88.5675 105.2311 164.7214 219.5963 247.5943 279.6790 312.8228 333.6003 408.7098 457.4335 496.2403 531.1979 622.7227 629.9019 741.3571 762.1831 796.6648 876.8191 915.7998 942.0478 964.7661 986.5351 1043.1411 1085.1104 1114.4200 1161.2604 1166.9770 1183.3993 1229.8086 1254.6238 1283.7551 1376.8403 1386.5507 1413.0172 1463.0365 1480.4580 1487.3119 1535.2269 1554.8629 1801.3668 3067.9744 3134.9139 3138.7476 3159.7287 3160.0757 3174.4999 3229.5514 3286.3111 Zero-point correction (Hartree): 0.139746 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.pmctp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.07106137 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95891260 T1 diagnostic: 0.027634 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92384177 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92918452 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94483196 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.94479712 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.71332102 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68918403 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94701786 Electronic state : 2-A Cartesian coordinates (Angs): O -0.094918 1.539837 0.168435 C -1.384501 2.099910 0.012990 C -1.020515 0.834919 -0.640442 C -1.543843 -0.485864 -0.120293 C 0.186601 -1.534942 -0.267528 O 1.145073 -1.032743 0.562369 N 2.036515 -0.077021 -0.020215 O 1.969700 0.076397 -1.197244 O 2.742671 0.408210 0.791830 H -2.001434 2.083970 0.902773 H -1.426155 3.001472 -0.584736 H -0.807686 0.837218 -1.703879 C -1.757687 -0.591572 1.378468 H -0.178541 -2.473526 0.125320 H 0.383386 -1.460825 -1.327208 H -2.688487 -0.077973 1.624063 H -0.942676 -0.137550 1.938621 H -1.873448 -1.636497 1.655655 O -2.212637 -1.183182 -0.908924 Rotational constants (GHz): 1.7009100 0.9103900 0.7635600 Vibrational harmonic frequencies (cm-1): i407.0966 54.6855 90.8361 105.4591 140.2045 164.3892 200.6932 225.0530 262.1273 300.1987 340.1412 415.5620 458.8330 499.0641 529.0553 613.4940 631.2200 736.0383 755.7136 795.7528 865.3488 912.3916 940.5452 967.8901 990.4049 1042.8523 1081.2447 1112.9521 1163.7094 1172.6335 1178.6760 1223.2387 1254.3082 1282.4216 1380.3078 1391.0586 1411.4694 1463.1631 1477.9191 1482.9700 1534.1514 1560.9516 1819.8173 3070.6895 3138.6120 3143.8944 3159.5783 3168.9450 3173.7257 3233.0520 3285.0973 Zero-point correction (Hartree): 0.139885 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.pmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93734859 Electronic state : 2-A Cartesian coordinates (Angs): O 2.339821 -1.000716 -0.784619 C 2.055349 -1.478878 0.524088 C 2.210597 -0.051356 0.255351 C 1.060353 0.952797 0.221055 C -0.200486 0.011354 -1.146277 O -1.475866 0.435152 -0.896122 N -2.227169 -0.372463 -0.011955 O -3.272877 0.114450 0.255489 O -1.743215 -1.407634 0.335503 H 1.059061 -1.887826 0.661128 H 2.859373 -2.026640 0.998197 H 3.145091 0.431134 0.527473 C 0.172406 0.985247 1.453044 H 0.172563 0.488188 -2.038961 H -0.010025 -1.039712 -0.994867 H 0.766687 1.407482 2.266074 H -0.160533 -0.003241 1.761472 H -0.674110 1.645947 1.278119 O 1.232481 1.993362 -0.437566 Rotational constants (GHz): 1.8705200 0.7531000 0.6656200 Vibrational harmonic frequencies (cm-1): i478.3885 20.2933 68.5227 90.2575 112.4963 185.6505 203.4927 246.4723 252.3702 263.7284 350.1788 417.5242 447.1332 484.6150 557.5945 625.2391 642.4862 715.4435 753.4812 797.2397 883.2054 920.3493 933.6039 964.5045 991.0331 1034.8838 1068.1996 1119.6076 1157.2704 1169.7097 1179.8154 1215.7746 1225.3956 1300.7911 1372.8704 1386.2412 1429.9743 1450.2692 1477.8456 1490.0103 1542.5484 1550.0308 1793.3889 3066.6230 3123.1449 3137.7461 3144.1512 3176.0026 3179.5545 3218.9355 3309.7239 Zero-point correction (Hartree): 0.139532 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93778954 Electronic state : 2-A Cartesian coordinates (Angs): O 1.903186 -1.366785 -0.722216 C 1.616623 -1.662803 0.636498 C 2.098030 -0.340686 0.232624 C 1.243453 0.927858 0.183300 C -0.229953 0.387814 -1.185122 O -1.015596 -0.616930 -0.689935 N -2.200525 -0.211640 -0.021884 O -2.518393 0.931881 -0.109135 O -2.718055 -1.118863 0.540146 H 0.565517 -1.806838 0.856269 H 2.302400 -2.354369 1.109620 H 3.142367 -0.093751 0.399901 C 0.352291 1.176651 1.388796 H -0.703656 1.350257 -1.301524 H 0.419263 -0.003517 -1.952123 H 1.008546 1.375457 2.239329 H -0.258130 0.312939 1.649068 H -0.270236 2.051392 1.218844 O 1.688225 1.885310 -0.469206 Rotational constants (GHz): 1.7157700 0.8193600 0.6854900 Vibrational harmonic frequencies (cm-1): i416.9913 36.1661 60.2584 67.9326 94.0709 183.3639 194.3443 250.1248 267.3194 309.3640 326.7036 418.1768 428.2261 492.5024 544.4828 615.2697 619.8855 727.1445 737.9232 794.9670 876.5593 915.9037 930.6179 960.4130 985.2627 1035.8836 1061.5594 1117.6873 1154.9023 1175.7187 1179.9702 1218.7373 1233.3289 1304.2362 1373.7018 1389.2298 1427.4312 1453.8650 1476.9159 1477.3424 1539.7050 1566.5786 1797.6909 3061.2314 3128.0661 3134.3867 3146.7055 3173.1600 3179.1785 3225.8336 3314.2922 Zero-point correction (Hartree): 0.139388 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------------------------ TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phctt 1.358e+43 0.00 0.00 1.358e+43 43 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phcmt 8.915e+42 0.15 0.15 6.952e+42 22 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phppt 8.561e+42 0.30 0.30 5.191e+42 16.4 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.ptppp 8.577e+42 0.77 0.77 2.324e+42 7.36 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phmtt 2.118e+43 1.66 1.66 1.289e+42 4.08 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phptt 1.696e+43 1.95 1.95 6.265e+41 1.98 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmppt 9.405e+42 1.76 1.76 4.809e+41 1.52 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmcmt 3.395e+42 1.41 1.41 3.153e+41 0.998 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phmmt 4.824e+42 1.92 1.92 1.888e+41 0.598 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phcpt 8.440e+42 2.32 2.32 1.666e+41 0.527 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plppt 5.030e+42 2.28 2.28 1.068e+41 0.338 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmptt 1.274e+43 2.88 2.88 9.901e+40 0.314 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmcpt 5.869e+42 2.46 2.46 9.230e+40 0.292 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmmt 4.447e+42 2.64 2.64 5.143e+40 0.163 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmpmt 1.140e+43 3.21 3.21 5.015e+40 0.159 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plcmt 2.456e+42 2.70 2.70 2.557e+40 0.081 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plmtt 1.201e+43 4.18 4.18 1.025e+40 0.0324 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmtt 1.434e+43 4.37 4.37 8.946e+39 0.0283 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmpt 3.890e+42 3.63 3.63 8.449e+39 0.0268 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plptt 9.929e+42 4.30 4.30 6.967e+39 0.0221 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plmmt 1.843e+43 5.17 5.17 2.975e+39 0.00942 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plcpt 3.152e+42 4.44 4.44 1.743e+39 0.00552 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmmp 3.759e+42 4.69 4.69 1.364e+39 0.00432 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmcpp 1.357e+42 6.67 6.67 1.756e+37 5.56e-05 Total 3.158e+43 100 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06235757 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95162401 T1 diagnostic: 0.020672 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92713410 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92855732 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.93954533 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93714808 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70277899 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68768240 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93707014 Electronic state : 2-A Cartesian coordinates (Angs): O 2.219329 -1.095580 0.851136 C 1.688840 -1.878621 -0.200428 C 0.954337 -0.733296 0.354643 C 0.924069 0.542410 -0.459997 C -0.441756 1.092941 -0.878339 O -1.476382 0.928486 0.095417 N -2.164682 -0.277706 0.035462 O -1.846529 -1.060451 -0.813151 O -3.000625 -0.371677 0.875106 H 2.180140 -1.741439 -1.155679 H 1.388139 -2.882228 0.072037 H 0.132007 -0.909915 1.038435 C 1.276699 1.800178 1.183378 H -0.366754 2.167149 -1.021913 H -0.729568 0.624041 -1.816784 H 2.176021 1.325283 1.545366 H 0.365023 1.652197 1.746823 H 1.395719 2.746370 0.676800 O 1.879073 0.851823 -1.174616 Rotational constants (GHz): 1.6800000 0.8080300 0.6954100 Vibrational harmonic frequencies (cm-1): i500.9687 45.5796 68.0063 78.3585 113.5660 164.3437 179.6839 200.3560 216.5846 281.6076 321.0548 388.7344 435.0815 512.8543 587.8627 615.6023 652.4862 673.3108 697.2230 772.7712 816.8406 910.6338 933.8963 941.3556 970.3280 1023.1462 1037.9116 1081.9136 1113.0341 1164.3805 1173.1881 1195.7071 1293.1000 1312.0283 1358.0938 1405.7446 1424.6166 1435.7812 1439.9296 1472.8083 1521.8573 1594.7911 1768.3830 3109.4143 3118.3364 3135.8854 3168.9274 3177.5058 3238.1525 3272.6285 3286.9576 Zero-point correction (Hartree): 0.138746 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93374048 Electronic state : 2-A Cartesian coordinates (Angs): O -2.244066 1.028044 0.880474 C -1.885623 1.809997 -0.241031 C -0.999252 0.760762 0.285153 C -0.920669 -0.543504 -0.482317 C 0.459188 -0.951522 -1.036611 O 1.419148 0.113001 -1.014100 N 2.176557 0.216268 0.138343 O 2.952803 1.114751 0.106541 O 1.970538 -0.577006 1.015934 H -2.444305 1.587579 -1.141772 H -1.660607 2.848197 -0.032306 H -0.140739 1.041989 0.883858 C -1.060886 -1.750883 1.231876 H 0.865510 -1.834760 -0.553796 H 0.322432 -1.144445 -2.097519 H -2.009104 -1.385218 1.595205 H -0.166664 -1.455892 1.762852 H -1.061787 -2.727887 0.771161 O -1.910570 -0.977857 -1.076162 Rotational constants (GHz): 1.7033100 0.7806200 0.7032600 Vibrational harmonic frequencies (cm-1): i515.5798 41.8068 61.0164 91.4030 108.8089 184.4535 195.3994 206.4296 228.8751 269.5425 331.9275 351.6010 433.4036 519.3280 582.8704 624.3567 659.0733 672.0184 698.8729 776.2789 818.7712 923.0923 934.0106 949.0095 975.8486 1019.9099 1042.2059 1080.5653 1111.9422 1153.8730 1173.3068 1187.8581 1301.7833 1311.2240 1360.2411 1403.7511 1428.6565 1432.8966 1441.6772 1476.6787 1521.7895 1584.5645 1762.9502 3111.9116 3124.7265 3134.7976 3174.0483 3183.6555 3236.5346 3277.0871 3286.8553 Zero-point correction (Hartree): 0.138886 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06152550 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95159061 T1 diagnostic: 0.024344 E(MP2/Aug-CC-pVTZ) (Hartree): -624.91956900 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92540708 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.93675859 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93797290 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.71077452 E(UHF/Aug-CC-pVTZ) (Hartree): -622.69077934 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93706382 Electronic state : 2-A Cartesian coordinates (Angs): O 2.844599 -0.746798 0.598674 C 2.665262 -1.325254 -0.677064 C 1.532624 -0.782425 0.090877 C 0.970930 0.552928 -0.346312 C -0.518273 0.595603 -0.684914 O -1.239479 -0.173031 0.284135 N -2.594483 -0.301243 0.014234 O -3.170586 -0.951372 0.826273 O -3.011496 0.240795 -0.967781 H 3.043026 -0.729880 -1.499045 H 2.806948 -2.397672 -0.724664 H 0.853786 -1.455369 0.600109 C 0.909037 1.376285 1.598574 H -0.861995 1.626919 -0.699237 H -0.654745 0.157973 -1.674923 H 1.968268 1.319688 1.797049 H 0.261921 0.674902 2.106265 H 0.503321 2.351281 1.372532 O 1.687383 1.387661 -0.899386 Rotational constants (GHz): 2.1050400 0.5848300 0.5632500 Vibrational harmonic frequencies (cm-1): i477.6789 47.3793 55.3383 89.6666 125.1129 144.6701 174.0030 190.8615 233.1988 252.3023 278.2463 324.7324 399.8279 516.4101 583.6247 610.8968 629.1221 671.6115 766.4742 782.4316 818.7785 927.8487 936.6799 952.1958 963.5084 1028.5455 1037.0443 1100.7758 1117.9051 1168.5850 1179.8513 1195.2470 1254.7380 1302.1356 1350.4473 1414.9978 1424.8305 1435.6151 1436.6648 1498.9247 1520.7218 1604.6618 1768.5298 3087.1205 3114.0501 3133.5527 3159.6035 3182.5218 3235.5004 3278.0025 3291.2970 Zero-point correction (Hartree): 0.138505 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93447062 Electronic state : 2-A Cartesian coordinates (Angs): O 3.060705 0.200717 -0.411564 C 2.885266 -1.187659 -0.203359 C 2.065251 -0.187713 0.497944 C 0.629382 -0.006294 0.048436 C -0.404790 -0.231418 1.173585 O -1.545176 -0.912558 0.674784 N -2.390233 -0.127113 -0.098824 O -2.231443 1.060169 -0.057669 O -3.206979 -0.759497 -0.680950 H 2.427627 -1.713273 -1.032091 H 3.690756 -1.682303 0.324651 H 2.273964 0.040790 1.539205 C 0.766979 2.079367 -0.006364 H 0.001879 -0.936294 1.899028 H -0.691445 0.682906 1.687179 H 1.531707 2.159354 -0.763782 H 1.064005 2.302122 1.010638 H -0.245657 2.321568 -0.287739 O 0.301177 -0.224178 -1.117948 Rotational constants (GHz): 2.4788800 0.6511600 0.6005900 Vibrational harmonic frequencies (cm-1): i515.4045 56.3962 76.6164 92.0563 123.2312 171.7433 183.2576 220.3989 228.5095 303.3510 322.8789 350.7042 397.4116 517.8471 609.9126 623.5135 653.1172 679.9248 721.4804 811.7840 829.3528 915.8641 931.1280 940.5213 967.9052 1029.5231 1042.5944 1081.8911 1115.6278 1136.1960 1176.9329 1181.9900 1298.1268 1303.2119 1371.7876 1408.2530 1426.5835 1433.8580 1440.3995 1477.8128 1521.8557 1603.3541 1776.9852 3097.1797 3109.8116 3134.3571 3143.9871 3154.7829 3237.8213 3267.8251 3299.0986 Zero-point correction (Hartree): 0.138970 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93437634 Electronic state : 2-A Cartesian coordinates (Angs): O -2.931065 -0.751307 -0.470964 C -2.121940 -1.824831 -0.031644 C -1.536833 -0.597130 -0.587006 C -0.902850 0.384759 0.371727 C 0.517261 0.824295 0.009042 O 1.293504 -0.368066 0.209256 N 2.642122 -0.215051 -0.073380 O 3.270180 -1.210763 0.089460 O 3.006174 0.866901 -0.437926 H -2.083423 -1.952093 1.042838 H -2.160478 -2.716333 -0.644425 H -1.150390 -0.599237 -1.601201 C -1.876879 2.099551 -0.419014 H 0.616177 1.147083 -1.025431 H 0.844803 1.605876 0.689950 H -2.876727 1.810451 -0.134924 H -1.624226 2.037746 -1.468777 H -1.401417 2.875532 0.162382 O -1.280259 0.460293 1.539500 Rotational constants (GHz): 2.0201500 0.6115500 0.5295300 Vibrational harmonic frequencies (cm-1): i478.3582 46.8806 54.2952 68.3174 125.7683 138.9538 154.4510 183.0939 224.8637 242.9704 269.8724 334.7258 394.6150 527.2882 596.8529 609.0558 649.6301 661.9027 770.9245 785.5240 819.4773 933.6829 939.3998 950.3768 988.3742 1006.9008 1039.0684 1075.9942 1110.6669 1165.3421 1174.9712 1191.2104 1274.9493 1300.8372 1364.4172 1417.6039 1419.3412 1436.6654 1439.9840 1503.7976 1523.4653 1606.6086 1766.5472 3102.2414 3112.4972 3137.8908 3155.3118 3171.5303 3241.1250 3273.4026 3292.6378 Zero-point correction (Hartree): 0.138459 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93679556 Electronic state : 2-A Cartesian coordinates (Angs): O 3.059801 -0.064799 -0.386199 C 2.686876 -1.386021 -0.048382 C 2.010770 -0.219425 0.537895 C 0.629067 0.129413 0.035025 C -0.423188 0.268094 1.141056 O -1.660597 0.689198 0.597867 N -2.374563 -0.322171 -0.057431 O -2.050730 -1.451994 0.153597 O -3.261337 0.105202 -0.719513 H 2.164356 -1.922052 -0.830815 H 3.408787 -1.934232 0.543695 H 2.243625 0.078942 1.555969 C 1.011739 2.170164 -0.289791 H -0.529087 -0.690790 1.650373 H -0.167324 1.032112 1.870940 H 1.697650 2.070216 -1.116471 H 1.432999 2.469468 0.660955 H 0.005909 2.494913 -0.512245 O 0.272044 -0.167199 -1.105152 Rotational constants (GHz): 2.3136400 0.6650100 0.6000200 Vibrational harmonic frequencies (cm-1): i516.5590 46.1995 65.2643 82.6755 124.7824 160.2425 172.3967 183.8394 235.9974 312.4115 326.0584 342.2621 420.9837 510.9538 605.8284 620.0721 646.6091 683.7878 697.4821 810.5038 838.1266 911.8161 930.8000 942.7780 969.3729 1028.0971 1034.6112 1084.6791 1111.4402 1132.0361 1175.6593 1181.8731 1291.0856 1298.7697 1368.6815 1407.5158 1421.4854 1437.6622 1440.2328 1477.6895 1522.9986 1609.4197 1784.7633 3092.6561 3109.6282 3133.7406 3143.6245 3156.8208 3237.2695 3268.9277 3293.4130 Zero-point correction (Hartree): 0.138709 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.phptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93386682 Electronic state : 2-A Cartesian coordinates (Angs): O -3.287269 0.188651 -0.261652 C -3.156586 -1.092264 0.319759 C -2.077615 -0.493289 -0.481261 C -0.870916 0.054855 0.253133 C 0.450177 -0.536126 -0.242052 O 1.492465 0.300339 0.247329 N 2.764444 -0.185847 -0.000173 O 3.623782 0.527408 0.405980 O 2.852578 -1.232069 -0.579891 H -3.037746 -1.088184 1.396203 H -3.776214 -1.865555 -0.116606 H -1.916771 -0.831097 -1.500206 C -0.819636 1.889992 -0.795140 H 0.548458 -1.540001 0.175494 H 0.494200 -0.599814 -1.328277 H -1.797745 2.239802 -0.503132 H -0.700346 1.552390 -1.816358 H 0.036536 2.343526 -0.320324 O -0.975810 0.484528 1.399207 Rotational constants (GHz): 2.7495700 0.5282200 0.4989100 Vibrational harmonic frequencies (cm-1): i493.2624 48.2273 53.0674 84.1173 108.1196 137.1381 170.9802 190.0932 234.0463 259.3180 272.6758 324.2871 362.8240 518.2366 606.4110 619.8799 644.0863 670.4162 749.9227 819.8434 852.0153 936.6119 941.0179 962.6360 970.7725 1023.8114 1034.5774 1077.0536 1112.7855 1148.1228 1176.0529 1182.9255 1265.1593 1301.2603 1365.6438 1418.7091 1421.9252 1437.0273 1439.1330 1504.9634 1520.5529 1612.2950 1765.1125 3076.9512 3111.8187 3133.4419 3134.5920 3153.7501 3236.8172 3271.9103 3296.6614 Zero-point correction (Hartree): 0.138421 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93321823 Electronic state : 2-A Cartesian coordinates (Angs): O -0.279643 1.639497 0.251934 C -1.661546 1.905683 0.041066 C -0.976398 0.842385 -0.684445 C -1.149763 -0.646178 -0.439439 C 0.138217 -1.475020 -0.377809 O 1.126093 -0.968097 0.516586 N 1.986383 -0.009929 -0.015833 O 2.736094 0.428499 0.791575 O 1.887465 0.240454 -1.182537 H -2.312470 1.661445 0.869707 H -1.871695 2.835029 -0.471903 H -0.697935 1.029140 -1.719151 C -1.550443 -0.687319 1.658608 H -0.095917 -2.469533 -0.009231 H 0.544388 -1.551681 -1.385439 H -2.603409 -0.452422 1.655706 H -0.848080 0.073019 1.970980 H -1.296155 -1.715405 1.866842 O -2.160485 -1.212527 -0.859380 Rotational constants (GHz): 1.6532300 0.9282200 0.7965800 Vibrational harmonic frequencies (cm-1): i455.8902 70.2558 78.0431 114.6581 131.3104 180.3117 199.2704 223.0885 236.2612 307.4067 355.5332 362.8645 445.2701 486.4365 555.7228 585.3606 624.7456 685.3808 693.6107 745.7223 815.0131 909.5202 936.3610 946.3870 966.2846 994.8008 1048.3530 1090.5556 1104.7118 1165.5929 1171.5782 1206.3533 1291.6475 1304.1211 1356.1251 1406.1927 1425.6274 1438.2022 1446.4494 1477.6587 1547.1017 1598.9170 1777.7359 3109.3975 3114.8812 3131.2468 3149.9035 3174.1667 3240.9481 3282.5348 3289.9745 Zero-point correction (Hartree): 0.138967 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93038781 Electronic state : 2-A Cartesian coordinates (Angs): O -0.380298 1.676761 0.019710 C -1.796227 1.823022 0.062378 C -1.165471 0.776130 -0.731899 C -1.150695 -0.704698 -0.391759 C 0.199229 -1.406059 -0.647016 O 1.253935 -0.503087 -0.974313 N 1.964541 0.014244 0.103894 O 1.720925 -0.427073 1.190757 O 2.756951 0.834754 -0.218789 H -2.261459 1.576093 1.006857 H -2.175475 2.702942 -0.440552 H -1.100351 0.923059 -1.808223 C -1.193171 -0.637575 1.749148 H 0.484873 -2.071834 0.160251 H 0.073339 -1.985263 -1.560413 H -2.256067 -0.536354 1.904762 H -0.558324 0.217668 1.929813 H -0.774539 -1.611062 1.952267 O -2.169733 -1.383841 -0.532006 Rotational constants (GHz): 1.6385900 0.9306000 0.8037900 Vibrational harmonic frequencies (cm-1): i478.7458 54.2911 80.0598 103.5468 114.8678 196.4817 222.2648 229.2446 247.4503 309.1658 320.8504 394.3392 413.7016 491.5104 553.8397 587.4079 632.5826 683.3171 687.3260 733.9377 816.9187 914.7364 934.3456 952.4990 956.6708 1005.1817 1040.8758 1095.6909 1107.9688 1160.8499 1170.3827 1194.0304 1290.4126 1305.2129 1353.3401 1405.9473 1419.7187 1437.1546 1447.7840 1469.8403 1549.6900 1591.8445 1778.5710 3115.7045 3118.4920 3123.8918 3152.5430 3183.5645 3244.9862 3287.3188 3290.8087 Zero-point correction (Hartree): 0.138907 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92885374 Electronic state : 2-A Cartesian coordinates (Angs): O -2.215020 -1.235518 -0.700609 C -2.882789 -0.944207 0.522728 C -1.430060 -0.865037 0.415228 C -0.618340 0.414941 0.332376 C 0.317245 0.466332 -0.884079 O 1.298285 -0.568441 -0.721779 N 2.447422 -0.201233 -0.012745 O 2.620923 0.957554 0.210784 O 3.128353 -1.138217 0.255335 H -3.474151 -0.038485 0.525114 H -3.324465 -1.800578 1.015532 H -0.845463 -1.675376 0.843183 C -2.006486 1.799985 -0.542968 H -0.197231 0.190588 -1.801138 H 0.795088 1.436822 -0.967515 H -2.561855 2.085140 0.336693 H -2.478159 1.136562 -1.255017 H -1.307168 2.531864 -0.918236 O -0.334538 1.023372 1.362630 Rotational constants (GHz): 2.0904300 0.6744400 0.6012600 Vibrational harmonic frequencies (cm-1): i454.1746 30.9869 58.4862 63.2012 92.0860 175.3679 207.6144 217.8538 226.4932 274.0250 316.8825 387.9319 441.6426 511.5719 559.5199 582.1219 615.8606 679.4647 688.6010 743.6256 813.9316 907.0983 934.2031 937.3766 968.8116 995.3025 1029.0595 1071.8661 1105.2724 1162.0347 1171.6578 1202.7890 1301.5472 1308.3063 1366.7794 1403.9780 1429.1947 1439.6713 1449.4231 1472.5655 1548.7381 1609.5535 1778.4795 3112.9018 3124.9043 3137.1419 3149.0401 3197.0107 3239.9916 3279.2226 3288.8571 Zero-point correction (Hartree): 0.138535 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93060921 Electronic state : 2-A Cartesian coordinates (Angs): O -1.684709 -1.390465 -0.919258 C -2.824903 -1.232381 -0.081304 C -1.484344 -0.906864 0.393251 C -0.919975 0.489494 0.568736 C 0.393514 0.727207 -0.186287 O 1.309440 -0.164692 0.469332 N 2.580842 -0.170882 -0.083028 O 3.319952 -0.931204 0.453847 O 2.781575 0.568526 -1.003954 H -3.504956 -0.440898 -0.365884 H -3.282671 -2.157561 0.243893 H -0.998227 -1.609842 1.064776 C -2.057642 1.637317 -0.845668 H 0.322927 0.462294 -1.238580 H 0.717169 1.756789 -0.055573 H -2.949350 1.818843 -0.266381 H -2.104702 0.914367 -1.648514 H -1.388974 2.477146 -0.961774 O -1.165883 1.128635 1.589641 Rotational constants (GHz): 1.9429900 0.6243400 0.5779000 Vibrational harmonic frequencies (cm-1): i458.7922 40.4176 56.7591 88.2595 117.1056 159.0020 214.2293 221.2958 235.2595 239.9110 305.0107 325.1738 430.1475 517.9031 564.7408 585.2323 620.8314 639.2923 747.9852 787.6608 819.0595 934.6757 939.7265 956.9942 973.1344 1009.0411 1029.0386 1077.2850 1106.9668 1162.6620 1173.7074 1203.4785 1281.9452 1301.7627 1362.7782 1415.0264 1430.4469 1440.7536 1451.5557 1500.9743 1548.2459 1608.2516 1768.0654 3107.3246 3113.9045 3139.0176 3149.9640 3178.7394 3240.6327 3279.5008 3289.7211 Zero-point correction (Hartree): 0.138719 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93398360 Electronic state : 2-A Cartesian coordinates (Angs): O -2.738168 -0.514647 -0.882051 C -3.226409 -0.210802 0.419548 C -1.903633 -0.795764 0.225646 C -0.577661 -0.070098 0.322023 C 0.260015 -0.206018 -0.957557 O 1.491638 0.479648 -0.826023 N 2.438227 -0.182306 -0.034538 O 2.253299 -1.339034 0.196732 O 3.346166 0.519188 0.268774 H -3.324966 0.841765 0.645913 H -4.029844 -0.849084 0.763864 H -1.785601 -1.854814 0.444930 C -1.111886 1.962183 0.004924 H 0.424348 -1.266776 -1.151208 H -0.226558 0.238990 -1.820548 H -1.494019 2.240369 0.974917 H -1.820890 1.835715 -0.802625 H -0.124937 2.324789 -0.240882 O -0.018895 0.065869 1.410056 Rotational constants (GHz): 2.5766500 0.6299600 0.6019500 Vibrational harmonic frequencies (cm-1): i498.0385 54.7347 61.9558 76.2436 124.1668 180.6215 219.4650 230.7080 268.3744 316.8067 321.2189 408.5063 435.1032 510.7252 556.7198 595.1324 636.0100 665.9638 686.6837 808.0953 819.3230 911.6863 931.4475 936.2227 967.5707 1000.6733 1049.9788 1072.9130 1117.9425 1146.3228 1171.3319 1187.0547 1286.1224 1299.4157 1366.5507 1407.6056 1431.2878 1446.0921 1448.9847 1480.5535 1547.2109 1611.3356 1782.9271 3096.2443 3110.3007 3127.5790 3150.8541 3169.6296 3244.1389 3276.1644 3287.5284 Zero-point correction (Hartree): 0.139060 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.plptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93040355 Electronic state : 2-A Cartesian coordinates (Angs): O 2.452320 -1.257293 0.565511 C 3.360899 -0.237414 0.165707 C 2.132513 -0.492394 -0.579239 C 0.879551 0.366234 -0.564309 C -0.358307 -0.469643 -0.227711 O -1.458481 0.423761 -0.097294 N -2.678069 -0.208932 0.072877 O -2.683835 -1.407542 0.067856 O -3.582410 0.550889 0.207017 H 3.423752 0.614668 0.828113 H 4.298156 -0.596287 -0.239404 H 2.221054 -1.032737 -1.519600 C 1.016973 1.344680 1.326292 H -0.528962 -1.153443 -1.062074 H -0.216838 -1.051828 0.680811 H 1.716679 2.133569 1.098132 H 1.365608 0.512323 1.923096 H -0.017727 1.637056 1.416661 O 0.809280 1.356487 -1.288130 Rotational constants (GHz): 2.4041900 0.5693300 0.5309500 Vibrational harmonic frequencies (cm-1): i481.2045 49.1765 58.3933 74.5334 118.9870 166.9151 219.7169 230.5287 237.8051 249.9281 310.2894 324.3864 417.5851 510.3195 558.8694 583.5558 631.4983 651.6984 730.4633 819.7631 847.7143 932.1094 945.6446 958.3713 967.3351 999.7349 1049.7919 1067.4064 1122.6856 1150.6572 1172.1802 1186.5885 1265.9431 1302.3105 1363.8638 1419.9805 1430.8528 1446.1762 1449.4996 1506.3419 1546.9599 1613.6016 1764.9337 3077.4097 3112.7759 3124.1290 3145.5554 3151.4825 3244.5031 3279.0229 3291.3005 Zero-point correction (Hartree): 0.138698 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93518719 Electronic state : 2-A Cartesian coordinates (Angs): O 0.106412 1.539227 -0.865750 C -0.343861 1.926245 0.420530 C -1.196034 1.133686 -0.473819 C -1.423354 -0.364072 -0.400099 C -0.193122 -1.268910 -0.331908 O 0.762958 -0.805789 0.620036 N 1.981310 -0.351566 0.100437 O 2.289154 -0.694796 -0.996866 O 2.576284 0.317039 0.884842 H 0.167987 1.453182 1.248093 H -0.560469 2.982102 0.526296 H -2.010396 1.630461 -0.990217 C -2.057033 -0.522379 1.599608 H -0.499690 -2.271003 -0.041947 H 0.255732 -1.302016 -1.322282 H -2.803812 0.257514 1.611059 H -1.131724 -0.333947 2.125093 H -2.425562 -1.537203 1.592782 O -2.432409 -0.836374 -0.934487 Rotational constants (GHz): 1.7351400 0.8771000 0.7887400 Vibrational harmonic frequencies (cm-1): i520.1783 66.0590 87.2144 93.5296 133.3718 168.2765 182.8825 194.8170 242.3795 302.3429 328.8669 353.0436 438.2491 513.9317 519.3763 624.2943 638.5005 660.9705 709.0432 747.9756 809.3435 900.5384 919.3741 944.3544 975.8418 1012.2139 1041.6876 1093.6257 1118.0490 1176.6456 1189.3971 1244.6276 1284.2932 1298.9839 1352.8975 1407.6223 1423.2102 1424.3420 1437.5914 1479.0890 1535.8008 1586.0198 1781.4408 3114.4416 3115.4067 3142.1410 3166.2533 3171.6837 3239.2447 3282.6171 3283.2465 Zero-point correction (Hartree): 0.138871 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmcpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92758488 Electronic state : 2-A Cartesian coordinates (Angs): O 0.247732 1.580868 -0.738912 C -0.528317 2.038031 0.348947 C -1.066724 1.073626 -0.620405 C -1.311588 -0.416366 -0.406427 C -0.157190 -1.450581 -0.344336 O 1.127922 -1.001292 -0.764997 N 1.847976 -0.318377 0.191940 O 1.346050 -0.195636 1.279509 O 2.905355 0.055367 -0.188932 H -0.191622 1.699034 1.319583 H -0.854521 3.068686 0.281276 H -1.765504 1.447988 -1.361099 C -1.887733 -0.440890 1.609651 H -0.085491 -1.923992 0.630075 H -0.408392 -2.200258 -1.090127 H -2.614346 0.357594 1.613025 H -0.939509 -0.257086 2.093953 H -2.284301 -1.443741 1.669886 O -2.387413 -0.857120 -0.839760 Rotational constants (GHz): 1.6812900 0.9466400 0.8279000 Vibrational harmonic frequencies (cm-1): i554.6676 71.3915 103.9658 114.2372 148.4628 203.1726 224.1638 239.9511 265.6578 291.9676 324.1235 390.9494 429.1504 494.9693 546.7541 634.9127 657.0521 687.8965 710.1399 724.8556 816.8998 930.5377 935.8286 951.5633 977.0347 1013.3081 1044.2928 1107.5599 1111.8941 1180.0505 1182.6523 1224.3266 1313.6404 1318.6207 1366.7355 1411.4470 1420.8009 1431.0556 1445.2607 1479.6194 1531.6985 1544.7052 1770.1896 3115.8711 3123.8549 3140.0657 3159.4146 3180.2844 3237.7491 3279.9475 3287.7061 Zero-point correction (Hartree): 0.139648 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93353823 Electronic state : 2-A Cartesian coordinates (Angs): O 2.028073 -1.400785 -0.640246 C 1.523772 -1.626187 0.663120 C 1.975553 -0.294486 0.242979 C 1.087340 0.847379 -0.211523 C -0.081929 0.527891 -1.146245 O -0.883583 -0.581556 -0.732014 N -2.071723 -0.271466 -0.083575 O -2.460566 0.858713 -0.113797 O -2.568170 -1.224577 0.430167 H 0.467918 -1.854812 0.715407 H 2.175886 -2.201171 1.309380 H 2.936524 0.068576 0.592247 C 0.091541 1.161919 1.627358 H -0.682309 1.419583 -1.287408 H 0.342939 0.210792 -2.097896 H 0.962649 1.391271 2.222566 H -0.381328 0.206926 1.814491 H -0.544467 1.991117 1.357653 O 1.590068 1.969316 -0.331054 Rotational constants (GHz): 1.6531700 0.8731900 0.7232400 Vibrational harmonic frequencies (cm-1): i507.0798 50.3181 62.9675 89.5097 115.1673 168.1109 189.2512 236.9681 249.9038 301.0204 327.6272 395.5477 430.3672 503.9502 524.5551 604.7437 628.8688 682.4817 690.2640 749.0000 817.1698 906.7519 922.2036 929.1420 971.3634 1025.8031 1029.3202 1097.0438 1120.1097 1181.4349 1187.5186 1254.0737 1292.7530 1301.5465 1360.7974 1401.0908 1423.6629 1428.2263 1441.0302 1468.7511 1536.2378 1584.8634 1763.8574 3111.7412 3112.9529 3140.3061 3161.4697 3196.9968 3238.9533 3271.9840 3289.3897 Zero-point correction (Hartree): 0.138898 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93029088 Electronic state : 2-A Cartesian coordinates (Angs): O -2.745086 -0.571275 -0.827973 C -3.261491 0.041791 0.348915 C -1.996821 -0.685768 0.366012 C -0.585862 -0.124999 0.383137 C 0.259859 -0.620392 -0.817433 O 1.541220 -1.044278 -0.373201 N 2.421741 -0.014604 -0.075634 O 2.131538 1.087937 -0.447124 O 3.395534 -0.385669 0.490765 H -3.273459 1.122111 0.343823 H -4.138008 -0.440043 0.762996 H -2.003377 -1.682296 0.804494 C -0.940554 1.868083 -0.271837 H -0.183903 -1.533711 -1.211884 H 0.344929 0.103021 -1.622702 H -1.381134 2.298703 0.614081 H -1.592111 1.654876 -1.109614 H 0.081581 2.139781 -0.480557 O -0.030393 0.109224 1.454537 Rotational constants (GHz): 2.6461700 0.6318400 0.6012600 Vibrational harmonic frequencies (cm-1): i474.1255 59.4733 68.9222 82.8714 120.8795 178.4215 228.6252 258.0348 285.2471 309.1336 332.6679 358.1911 431.7348 511.4616 562.4544 596.6419 630.2137 673.0744 709.9164 790.4884 818.4214 914.6243 930.3274 938.2170 961.0741 991.9517 1032.7067 1095.7209 1118.7773 1146.0973 1174.4059 1188.3212 1292.5085 1307.4697 1368.6487 1409.8449 1432.1336 1446.8996 1452.4210 1476.9895 1546.7290 1610.5286 1774.2999 3110.7507 3112.0588 3117.9674 3152.4366 3169.7754 3247.1376 3275.3390 3302.1520 Zero-point correction (Hartree): 0.139208 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93333209 Electronic state : 2-A Cartesian coordinates (Angs): O -2.615263 -1.272182 0.218914 C -2.947790 -0.234172 -0.683378 C -2.127196 0.028305 0.499912 C -0.619458 0.176302 0.436828 C 0.072961 -0.569335 -0.723132 O 1.310129 -1.115747 -0.292610 N 2.326805 -0.186166 -0.134524 O 2.153255 0.908168 -0.594854 O 3.278968 -0.627140 0.417732 H -2.475273 -0.301943 -1.658488 H -3.988073 0.065503 -0.684556 H -2.563555 0.507940 1.368829 C -0.700137 2.147667 -0.259165 H -0.512253 -1.453910 -0.970594 H 0.210008 0.044860 -1.609277 H -1.299892 2.594442 0.520357 H -1.177209 2.015331 -1.220814 H 0.352450 2.381743 -0.258014 O 0.009898 0.376475 1.479298 Rotational constants (GHz): 2.2834000 0.6887400 0.6264600 Vibrational harmonic frequencies (cm-1): i543.3073 56.6360 75.8459 108.9788 120.1276 163.4406 178.6073 208.4956 230.1105 294.3760 328.9288 385.5364 474.0943 513.7172 526.6739 623.7258 638.8549 674.0091 704.4802 804.2833 823.2062 900.6413 919.1742 931.2924 969.8611 996.8479 1041.5908 1115.8657 1124.0497 1168.9251 1180.2496 1212.1801 1287.0073 1310.7629 1380.6371 1407.7047 1415.8187 1423.8350 1440.0244 1480.5607 1539.6496 1588.1855 1773.8760 3108.6186 3113.7972 3121.7229 3163.4857 3172.1916 3216.9658 3269.7091 3296.8684 Zero-point correction (Hartree): 0.138982 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93160987 Electronic state : 2-A Cartesian coordinates (Angs): O 0.133316 1.545336 -0.767568 C -0.635945 1.983576 0.333627 C -1.175622 1.016948 -0.628409 C -1.247641 -0.472124 -0.377461 C -0.168565 -1.111591 0.507089 O 1.056220 -1.169832 -0.230405 N 2.051499 -0.276431 0.160491 O 1.912113 0.312327 1.194687 O 2.956910 -0.246128 -0.603894 H -0.276902 1.647805 1.299957 H -0.973464 3.011183 0.280382 H -1.888429 1.346510 -1.376360 C -2.750505 -0.433733 1.111419 H -0.006988 -0.600663 1.449554 H -0.452261 -2.147256 0.678877 H -3.525326 0.061743 0.546054 H -2.275644 0.136340 1.897379 H -2.880794 -1.493392 1.273109 O -1.834936 -1.182417 -1.199068 Rotational constants (GHz): 1.7683300 0.8565200 0.7463000 Vibrational harmonic frequencies (cm-1): i520.3838 68.1048 80.6559 111.9477 135.4262 149.5497 167.1426 180.4431 245.0223 266.3738 313.1048 383.2075 461.7840 494.3043 539.1233 611.9880 628.0673 673.8976 698.9223 760.9332 809.6360 909.8641 918.0496 941.4041 978.8352 1011.8300 1041.9859 1079.1795 1116.7200 1174.0166 1184.0190 1246.2163 1288.2658 1321.3525 1369.9665 1410.4929 1418.8287 1421.0472 1436.8759 1480.7769 1537.0910 1584.1283 1777.1662 3113.7034 3123.6664 3130.1924 3168.1834 3197.3540 3221.7307 3277.5519 3282.9115 Zero-point correction (Hartree): 0.138838 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93018164 Electronic state : 2-A Cartesian coordinates (Angs): O -1.045019 1.902919 -0.174572 C -2.079769 1.552283 0.717769 C -1.819660 0.759173 -0.488619 C -1.068216 -0.554645 -0.485470 C 0.207216 -0.604081 0.359371 O 1.211866 -0.063556 -0.506367 N 2.459110 0.030991 0.082168 O 2.562211 -0.343320 1.217871 O 3.286784 0.482687 -0.640844 H -1.752402 1.187877 1.685229 H -2.932249 2.220306 0.728647 H -2.480812 0.859524 -1.342151 C -2.262365 -1.638169 0.879755 H 0.140062 -0.000225 1.261615 H 0.450867 -1.634901 0.606580 H -3.235154 -1.392411 0.480911 H -1.993480 -1.190316 1.826553 H -1.902436 -2.637452 0.688107 O -1.187266 -1.318317 -1.447026 Rotational constants (GHz): 1.7439400 0.6917300 0.6190000 Vibrational harmonic frequencies (cm-1): i526.9417 42.2688 59.6600 87.9363 120.3107 148.5635 159.2577 181.5608 236.9237 246.5448 311.1530 313.9165 480.1028 490.0911 545.2350 618.5335 635.8417 650.8117 731.6032 814.1459 820.1087 920.1167 941.6947 961.7780 979.4022 1018.8615 1038.8412 1091.1921 1112.9784 1170.3548 1179.4373 1231.4963 1279.9283 1296.9444 1371.7446 1415.9152 1418.7530 1425.1130 1439.2810 1494.9624 1538.2182 1585.6330 1763.3787 3105.7991 3113.6184 3125.4315 3168.8822 3171.0494 3216.0712 3274.7689 3286.3847 Zero-point correction (Hartree): 0.138587 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93215206 Electronic state : 2-A Cartesian coordinates (Angs): O 2.626290 -0.783333 -0.850632 C 2.396577 -1.236594 0.468815 C 2.228125 0.176282 0.118858 C 0.882082 0.813379 -0.148705 C -0.069870 -0.047760 -0.989608 O -1.418117 0.402517 -0.864490 N -2.251476 -0.382099 -0.083290 O -3.333798 0.090621 0.046339 O -1.823016 -1.413573 0.356291 H 1.523701 -1.867046 0.599263 H 3.282541 -1.535508 1.014912 H 2.987688 0.894318 0.407473 C 0.070944 0.583344 1.795213 H 0.188756 0.124044 -2.033746 H 0.003156 -1.107936 -0.780481 H 0.872577 1.051738 2.346261 H -0.033469 -0.488476 1.880718 H -0.833060 1.165767 1.690203 O 0.788802 2.042003 -0.188636 Rotational constants (GHz): 2.0016800 0.7082400 0.6560000 Vibrational harmonic frequencies (cm-1): i524.5363 31.0257 66.4968 78.2925 117.5155 169.1092 178.8633 221.6612 241.6743 283.1589 303.8866 405.0574 467.2125 483.8626 527.0916 605.4525 631.3651 686.6022 690.7056 797.7731 816.2758 910.6531 919.0710 930.2920 969.1097 1004.6242 1033.3481 1102.4161 1114.9154 1170.6584 1181.2850 1219.4700 1278.9512 1298.5651 1373.5638 1414.7555 1416.0938 1423.2128 1444.4109 1469.4533 1538.3423 1595.7518 1760.6908 3114.3196 3115.4063 3126.4065 3171.2719 3204.7765 3219.4826 3278.2987 3285.7447 Zero-point correction (Hartree): 0.138714 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93443987 Electronic state : 2-A Cartesian coordinates (Angs): O -2.441170 -1.401814 -0.068836 C -3.033633 -0.207330 -0.534735 C -2.085417 -0.190904 0.583550 C -0.631943 0.200025 0.444757 C 0.079937 -0.333336 -0.803488 O 1.360444 0.264774 -0.919770 N 2.342333 -0.298235 -0.093569 O 2.120451 -1.369478 0.381164 O 3.311297 0.384128 -0.016826 H -2.714591 0.113956 -1.519889 H -4.090474 -0.100522 -0.323768 H -2.457813 -0.078411 1.595653 C -0.874719 2.199731 -0.145009 H 0.156970 -1.415915 -0.723780 H -0.429908 -0.083147 -1.729999 H 0.165213 2.483038 -0.204325 H -1.431784 2.572490 0.701593 H -1.413219 2.102060 -1.077314 O 0.035720 0.433013 1.457564 Rotational constants (GHz): 2.2242700 0.6850500 0.6249000 Vibrational harmonic frequencies (cm-1): i549.2305 44.1421 66.0745 86.2399 120.7623 144.3924 162.6617 181.3094 231.0640 304.3978 325.2688 404.1122 471.8710 499.3277 529.0403 622.6128 641.0567 671.3509 688.3680 806.2450 814.3748 906.0323 915.0900 927.7564 963.8023 1004.9397 1044.2860 1107.3550 1117.9191 1168.8462 1180.3873 1220.7244 1281.5695 1289.4796 1375.0373 1410.6669 1417.5993 1421.5453 1438.5020 1473.5259 1538.3385 1590.1974 1784.6868 3113.1557 3117.0187 3129.0956 3169.8083 3173.5254 3220.0449 3273.8175 3286.9497 Zero-point correction (Hartree): 0.138687 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.pmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93251396 Electronic state : 2-A Cartesian coordinates (Angs): O 2.383404 -1.466220 -0.380181 C 2.666805 -0.892635 0.880040 C 2.328669 -0.051558 -0.271346 C 0.960642 0.549576 -0.513762 C -0.202913 -0.402721 -0.230451 O -1.360169 0.412504 -0.059884 N -2.538088 -0.302813 0.061145 O -3.492986 0.391967 0.201521 O -2.465397 -1.498416 0.019180 H 1.928251 -1.078240 1.651511 H 3.701662 -0.953354 1.193284 H 3.115947 0.488970 -0.785075 C 0.850864 1.766449 1.208682 H -0.319739 -1.052908 -1.096971 H -0.041884 -1.022260 0.649111 H 1.825070 2.228859 1.151768 H 0.702644 1.027368 1.984014 H 0.002454 2.379303 0.948571 O 0.838624 1.446075 -1.351037 Rotational constants (GHz): 1.9805400 0.6384200 0.5647400 Vibrational harmonic frequencies (cm-1): i529.0960 49.4450 59.1368 99.7779 107.4038 142.2784 176.0635 181.9743 220.4079 238.4851 303.0744 336.1327 476.0086 494.4241 527.4445 611.6809 640.7242 666.5273 730.0317 820.4211 845.7697 913.8825 937.0183 961.6972 967.1751 1003.6631 1040.8119 1106.5686 1121.2875 1166.8475 1181.0907 1220.5916 1262.3547 1281.9222 1373.9242 1415.1398 1418.8629 1427.6859 1438.3221 1493.4991 1537.6386 1592.8507 1763.5827 3099.0239 3115.3821 3128.8746 3155.3812 3170.8239 3219.7990 3274.0557 3294.7988 Zero-point correction (Hartree): 0.138539 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.ptppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93599853 Electronic state : 2-A Cartesian coordinates (Angs): O 2.628398 -0.668652 0.892933 C 2.969986 -0.881081 -0.461163 C 1.570189 -0.727325 -0.033263 C 0.888963 0.591710 -0.331298 C -0.407787 0.515082 -1.139008 O -1.233188 -0.595945 -0.776565 N -2.364486 -0.304962 -0.018464 O -2.650289 0.842711 0.156819 O -2.919144 -1.286400 0.359265 H 3.440322 -0.034180 -0.945231 H 3.346908 -1.868836 -0.694966 H 0.931050 -1.598856 0.042858 C 0.113087 0.823324 1.617421 H -0.946678 1.453275 -1.067556 H -0.139240 0.332139 -2.180506 H 1.067130 0.929521 2.110089 H -0.410405 -0.112336 1.769701 H -0.485455 1.712033 1.487359 O 1.541867 1.632250 -0.421032 Rotational constants (GHz): 2.1643400 0.6573800 0.6228800 Vibrational harmonic frequencies (cm-1): i483.1066 48.6849 60.5317 82.5579 102.8806 175.6437 200.2549 208.4404 233.3700 279.4526 317.4630 385.1777 423.4320 501.0824 584.3114 606.4816 649.4033 666.7462 697.1058 779.7096 812.3749 906.3057 926.0983 935.5633 961.8609 1026.3233 1037.6415 1092.9485 1117.9182 1167.2394 1179.0131 1194.3945 1283.2980 1299.5193 1351.9589 1405.4389 1421.5412 1433.0912 1443.1446 1472.5359 1520.1102 1602.2200 1769.8797 3093.8900 3108.9667 3133.5157 3178.9765 3192.2758 3235.4106 3267.6038 3296.0508 Zero-point correction (Hartree): 0.138672 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------------------------- TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phctt 2.335e+43 0.11 0.11 1.942e+43 38.9 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phmmt 2.042e+43 0.41 0.41 1.023e+43 20.5 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phcpt 9.728e+42 0.00 0.00 9.728e+42 19.5 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.ptmmt 8.064e+42 0.44 0.44 3.868e+42 7.75 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phcmt 2.251e+43 1.50 1.50 1.776e+42 3.56 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phmpt 6.326e+42 1.03 1.03 1.117e+42 2.24 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.ptctm 2.628e+43 1.88 1.88 1.099e+42 2.2 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmptt 1.282e+43 1.81 1.81 6.030e+41 1.21 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phpmt 8.730e+42 1.62 1.62 5.678e+41 1.14 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmppt 8.057e+42 1.65 1.65 4.928e+41 0.987 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plmtt 1.695e+43 2.40 2.40 2.965e+41 0.594 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phptt 3.205e+43 2.80 2.80 2.849e+41 0.571 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.ptpmt 3.766e+42 1.71 1.71 2.096e+41 0.42 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plptt 2.032e+43 3.14 3.14 1.006e+41 0.201 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plmpt 5.595e+42 2.66 2.66 6.279e+40 0.126 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plpmt 1.773e+43 3.71 3.71 3.379e+40 0.0677 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmpmt 8.748e+42 3.52 3.52 2.276e+40 0.0456 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmmtm 2.375e+43 4.50 4.50 1.181e+40 0.0237 Total 4.992e+43 100 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93916932 Electronic state : 2-A Cartesian coordinates (Angs): O -2.146158 1.331653 0.843064 C -1.656234 1.828923 -0.434670 C -0.925215 0.950186 0.447235 C -0.992756 -1.043284 -0.239982 C 0.399704 -1.122759 -0.871979 O 1.467472 -0.931011 0.066096 N 2.137272 0.281413 0.002554 O 1.827347 1.060830 -0.852453 O 2.964998 0.389518 0.850897 H -2.143456 1.379155 -1.289932 H -1.461618 2.892511 -0.445975 H -0.057313 1.059521 1.088755 C -1.172024 -1.652517 1.136756 H 0.536996 -2.140969 -1.238794 H 0.473451 -0.427024 -1.700247 H -2.128860 -1.335648 1.543549 H -0.362534 -1.397584 1.816899 H -1.187624 -2.737897 1.014128 O -1.932507 -0.979147 -1.036407 Rotational constants (GHz): 1.6061200 0.8308300 0.6910400 Vibrational harmonic frequencies (cm-1): i372.4160 31.3115 55.9804 70.0883 84.8610 148.8602 197.5991 208.4224 222.4410 242.4488 291.9593 387.0494 430.9625 457.4941 498.6317 674.0138 691.5538 794.0165 814.4962 827.3908 864.4222 884.1790 931.4706 1021.3859 1026.7567 1037.9335 1066.4671 1092.3364 1113.5996 1158.5835 1225.8860 1239.7932 1289.8259 1352.7112 1386.3593 1399.0290 1405.8301 1470.1850 1478.9465 1483.3141 1526.5860 1619.6886 1760.2835 3064.8956 3095.3034 3140.7884 3144.3996 3165.3764 3178.7652 3193.4684 3253.3116 Zero-point correction (Hartree): 0.139427 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06605593 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95449836 T1 diagnostic: 0.025264 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92532000 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92767471 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94022128 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93841263 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70290224 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68546598 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94195321 Electronic state : 2-A Cartesian coordinates (Angs): O 2.678981 -0.867598 0.856277 C 3.002852 -0.746405 -0.556590 C 1.668505 -0.903469 -0.023868 C 0.609257 0.913676 -0.024292 C -0.406450 0.511524 -1.098871 O -1.211205 -0.619663 -0.748435 N -2.362439 -0.337046 -0.023658 O -2.642815 0.811790 0.157778 O -2.934681 -1.318713 0.328182 H 3.304925 0.250001 -0.851723 H 3.547933 -1.592427 -0.952847 H 0.922581 -1.690773 -0.036028 C 0.189263 0.837136 1.430635 H -1.036739 1.368462 -1.327028 H 0.121088 0.203328 -1.998205 H 1.074459 0.938408 2.052746 H -0.327627 -0.089568 1.677394 H -0.485332 1.671892 1.627508 O 1.489123 1.697337 -0.392340 Rotational constants (GHz): 2.1188600 0.6633600 0.6086700 Vibrational harmonic frequencies (cm-1): i367.3663 54.1960 60.4027 67.8952 101.6460 145.3116 209.1595 222.2858 243.8919 268.9020 301.8671 393.6526 442.1383 464.7958 501.6157 680.8614 691.8297 782.0187 816.3586 839.1940 871.1981 900.0947 935.8596 1012.0768 1019.0652 1041.1944 1079.0314 1081.2577 1104.7850 1153.8102 1221.9524 1240.4011 1292.7281 1355.2814 1389.4022 1397.7632 1405.7087 1473.4075 1477.1808 1489.4710 1526.9084 1615.0143 1767.9761 3067.9984 3113.7286 3138.8226 3144.2405 3168.9343 3171.1312 3174.6953 3252.1738 Zero-point correction (Hartree): 0.139814 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06540756 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95442358 T1 diagnostic: 0.025461 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92406174 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92736983 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.93921548 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93833250 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70576924 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68809139 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94130426 Electronic state : 2-A Cartesian coordinates (Angs): O 2.787590 -1.038641 0.572029 C 2.572582 -1.288007 -0.844729 C 1.529236 -0.998315 0.112360 C 0.875853 1.009988 -0.042200 C -0.518157 0.719272 -0.601052 O -1.239095 -0.083181 0.343105 N -2.559220 -0.324280 -0.000882 O -2.959031 0.158271 -1.020565 O -3.130803 -1.003408 0.791843 H 2.897821 -0.478314 -1.484825 H 2.785701 -2.304783 -1.145759 H 0.716860 -1.556659 0.563159 C 0.992632 1.321610 1.435408 H -1.033584 1.669888 -0.743419 H -0.436630 0.207791 -1.557697 H 2.044455 1.335623 1.707595 H 0.446206 0.618303 2.058902 H 0.574283 2.318242 1.595116 O 1.692159 1.451032 -0.854615 Rotational constants (GHz): 1.9542300 0.6043400 0.5632800 Vibrational harmonic frequencies (cm-1): i365.3834 42.0460 50.2265 67.3904 120.0354 156.2869 169.0421 195.5667 220.7827 227.1096 263.0810 300.4677 412.6857 471.0305 511.3159 647.2570 746.3173 818.6907 821.5300 840.1588 866.2953 912.9000 951.6143 1009.0067 1024.7284 1038.2651 1075.2832 1100.2768 1103.9484 1152.5814 1221.6794 1238.0410 1259.0679 1350.7313 1388.7786 1397.5512 1416.6165 1476.2715 1479.4951 1498.7197 1526.7974 1622.5457 1764.3286 3064.0477 3088.2263 3143.2788 3143.8664 3154.8361 3176.6547 3183.9942 3251.2082 Zero-point correction (Hartree): 0.139339 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94097343 Electronic state : 2-A Cartesian coordinates (Angs): O 2.823920 -0.874407 -0.267290 C 1.723349 -1.813044 -0.092832 C 1.858926 -0.558027 0.606775 C 0.578461 0.919667 -0.182191 C -0.427782 0.906427 0.973060 O -1.191217 -0.288942 0.948519 N -2.194812 -0.309392 -0.024653 O -2.563657 0.737921 -0.462071 O -2.586472 -1.408215 -0.250589 H 1.034802 -1.842608 -0.926733 H 2.013774 -2.744065 0.374183 H 2.074760 -0.279318 1.633283 C 1.579892 2.055705 -0.157054 H 0.050110 0.907538 1.950309 H -1.072912 1.782324 0.894894 H 2.400343 1.826968 -0.832535 H 1.962477 2.249480 0.844663 H 1.076051 2.955836 -0.514551 O 0.260827 0.364296 -1.235756 Rotational constants (GHz): 1.8410900 0.7945700 0.6573400 Vibrational harmonic frequencies (cm-1): i384.5061 30.2974 45.0923 75.3251 106.9077 151.6910 192.8892 204.3972 233.2407 254.3342 301.6697 365.7251 411.4631 473.4060 557.9541 675.6700 685.0439 810.5364 811.7197 833.1300 867.0677 912.4952 946.2071 975.4521 1018.7484 1042.2339 1076.7486 1105.0976 1112.2852 1148.7500 1195.9006 1219.3361 1286.8685 1368.2646 1389.0537 1398.5329 1407.4953 1472.1239 1478.9876 1484.3110 1526.8448 1627.5748 1779.3055 3062.2917 3093.0277 3131.2390 3144.8569 3151.6460 3157.3691 3170.0195 3256.9297 Zero-point correction (Hartree): 0.139487 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94035472 Electronic state : 2-A Cartesian coordinates (Angs): O -2.653996 -1.021502 -0.065960 C -1.510506 -1.859509 0.281241 C -1.462898 -0.736651 -0.616883 C -0.628422 0.985951 0.254246 C 0.533786 1.296521 -0.708441 O 1.795432 0.957523 -0.150028 N 2.043733 -0.398848 -0.076523 O 1.314154 -1.128672 -0.691401 O 2.997715 -0.668732 0.575908 H -1.142011 -1.705914 1.286806 H -1.576333 -2.870452 -0.096790 H -1.321041 -0.637463 -1.687847 C -1.857582 1.843828 0.011264 H 0.409991 0.853851 -1.694885 H 0.605295 2.379041 -0.816723 H -2.705724 1.433352 0.550769 H -2.096392 1.925544 -1.049534 H -1.641717 2.843549 0.393800 O -0.363864 0.535081 1.371668 Rotational constants (GHz): 1.7812600 0.8648800 0.6854500 Vibrational harmonic frequencies (cm-1): i378.7255 50.5895 60.6184 80.3608 123.1031 170.5644 211.5621 230.7264 246.7160 275.9778 296.1898 347.4985 394.8072 464.4556 562.3178 677.8471 716.2252 812.2878 825.2172 833.1473 870.2073 905.6379 947.6825 986.7407 1014.7052 1034.0592 1078.1805 1103.2601 1121.2468 1147.0226 1190.0200 1211.4226 1295.1205 1371.0788 1389.6975 1400.2926 1410.1334 1472.5443 1477.1848 1486.6245 1529.6311 1618.6490 1766.0277 3060.5043 3096.5893 3127.8451 3146.7929 3147.8304 3162.4268 3181.6317 3256.9234 Zero-point correction (Hartree): 0.139852 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93937416 Electronic state : 2-A Cartesian coordinates (Angs): O 2.589628 -0.986271 0.749235 C 2.872703 -0.823697 -0.667020 C 1.548794 -0.904222 -0.092355 C 0.624682 0.987908 0.055718 C -0.487102 0.830023 -1.001991 O -1.807587 0.772017 -0.444926 N -2.252115 -0.476503 -0.069020 O -1.536644 -1.418246 -0.287133 O -3.325906 -0.459198 0.438801 H 3.243066 0.158784 -0.928029 H 3.334425 -1.689501 -1.122354 H 0.742851 -1.628038 -0.111388 C 0.238781 0.831897 1.514721 H -0.504111 1.749935 -1.580884 H -0.319875 -0.012092 -1.668465 H 1.146812 0.834033 2.111079 H -0.328552 -0.076695 1.711651 H -0.376674 1.688660 1.795108 O 1.585473 1.689071 -0.278229 Rotational constants (GHz): 2.0307200 0.6956500 0.6211500 Vibrational harmonic frequencies (cm-1): i383.2248 49.8632 59.1624 78.2936 111.3963 151.6893 215.3078 228.1147 245.0248 267.5782 284.9051 348.9782 436.9747 462.4649 525.1832 680.0025 696.5438 772.0982 819.3291 841.8826 870.1920 921.4934 952.7271 997.1936 1013.5200 1042.1719 1066.6602 1091.9427 1107.4183 1153.9646 1221.4774 1228.5481 1296.7716 1356.1243 1388.3034 1396.4467 1404.7133 1471.1172 1475.8938 1488.4109 1525.5009 1604.6391 1759.2746 3067.3962 3118.0790 3138.5796 3143.6975 3175.2442 3179.2335 3189.0505 3250.6439 Zero-point correction (Hartree): 0.139814 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.phptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93714717 Electronic state : 2-A Cartesian coordinates (Angs): O -3.389441 -0.073579 -0.471685 C -3.101140 -1.126861 0.488942 C -2.197825 -0.681884 -0.547781 C -0.697176 0.613667 0.231175 C 0.452398 -0.360380 -0.049432 O 1.632010 0.424879 0.183762 N 2.815293 -0.260870 -0.027435 O 2.733253 -1.407381 -0.369013 O 3.783190 0.402678 0.164047 H -2.919611 -0.764793 1.492381 H -3.705252 -2.014352 0.358158 H -1.825495 -1.114907 -1.470300 C -0.896439 1.726623 -0.776884 H 0.412927 -1.191858 0.650810 H 0.465118 -0.720189 -1.076935 H -1.870899 2.181751 -0.622257 H -0.802149 1.377138 -1.804152 H -0.122955 2.475504 -0.598276 O -1.096218 0.724754 1.391200 Rotational constants (GHz): 2.6296100 0.5116300 0.4783600 Vibrational harmonic frequencies (cm-1): i372.4521 40.5978 48.7959 65.4085 93.5772 148.2110 177.8788 198.4490 214.0572 223.7758 263.4058 284.4161 397.7339 492.3785 567.1854 629.7705 746.6214 819.5195 826.7924 840.1706 870.8225 936.3315 954.6758 1001.8547 1018.3070 1067.3333 1072.3030 1085.4054 1103.8894 1153.6869 1220.2001 1223.8322 1278.4614 1368.3161 1390.5943 1398.5773 1420.1360 1475.6701 1481.8413 1504.2220 1527.3234 1622.2861 1763.3151 3067.7301 3095.1635 3137.3327 3144.8046 3159.5648 3164.7080 3176.3548 3254.2644 Zero-point correction (Hartree): 0.139465 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93807509 Electronic state : 2-A Cartesian coordinates (Angs): O 2.239732 -1.132767 0.834628 C 2.921114 -0.956364 -0.437714 C 1.488029 -0.907570 -0.267186 C 0.489759 0.935103 -0.232870 C -0.391643 0.680643 1.012599 O -1.771964 0.684507 0.670015 N -2.208283 -0.444924 0.003353 O -1.487645 -1.405433 0.007073 O -3.292454 -0.324126 -0.462686 H 3.487646 -0.039104 -0.517105 H 3.393011 -1.855605 -0.811802 H 0.689101 -1.565062 -0.579322 C 1.694299 1.812763 0.042731 H -0.122079 -0.222511 1.556324 H -0.310317 1.532860 1.686314 H 2.312326 1.882867 -0.848234 H 2.275580 1.451600 0.892110 H 1.322895 2.810925 0.283458 O -0.037610 0.894200 -1.347852 Rotational constants (GHz): 2.0203000 0.7363200 0.6422300 Vibrational harmonic frequencies (cm-1): i352.4282 40.7652 71.1903 77.5578 137.0879 156.4239 226.6938 270.2058 274.1229 293.1844 322.6089 356.7613 400.0761 436.0860 560.7755 679.3451 704.8396 807.8704 819.9130 854.5910 876.0672 902.2212 944.6718 994.2483 998.0824 1034.7611 1082.0200 1100.4234 1122.8522 1149.0611 1187.5587 1206.2150 1295.3969 1371.1067 1377.2319 1389.4710 1411.3781 1478.1967 1479.5833 1489.2738 1538.9719 1610.5467 1769.7780 3059.6048 3101.4590 3126.5785 3149.9078 3152.9343 3173.5060 3218.6356 3246.8074 Zero-point correction (Hartree): 0.140173 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93789597 Electronic state : 2-A Cartesian coordinates (Angs): O -1.800950 -1.552898 -0.804725 C -2.878412 -1.301167 0.141445 C -1.490911 -0.992273 0.384519 C -0.889777 1.050082 0.261433 C 0.423198 0.738119 -0.461839 O 1.243099 -0.002445 0.438931 N 2.518515 -0.250334 -0.032668 O 2.808745 0.198005 -1.106030 O 3.176064 -0.898606 0.717137 H -3.557340 -0.512756 -0.153995 H -3.320035 -2.199629 0.551852 H -0.746261 -1.394687 1.058342 C -1.960326 1.571100 -0.675142 H 0.254378 0.169767 -1.375975 H 0.903860 1.685484 -0.712277 H -2.866624 1.769235 -0.108923 H -2.156935 0.883450 -1.497480 H -1.609448 2.513997 -1.100464 O -0.896185 1.311233 1.462824 Rotational constants (GHz): 1.8317600 0.6459500 0.5791900 Vibrational harmonic frequencies (cm-1): i345.2545 37.9015 53.0894 75.8589 120.9357 165.8040 169.3580 221.9141 236.7173 254.1260 289.0938 308.4085 385.3668 429.4998 560.6920 642.2545 743.2892 820.4887 846.6597 864.1924 877.4971 937.1934 942.2059 979.2942 998.5486 1044.6062 1082.3380 1098.7499 1117.4709 1146.4096 1197.1578 1207.2030 1271.2685 1365.5046 1381.4985 1393.4730 1420.6225 1479.1748 1484.1573 1504.7211 1538.8481 1633.1703 1761.9857 3061.4955 3078.8447 3127.9418 3136.4994 3149.3176 3172.9281 3204.9483 3245.8056 Zero-point correction (Hartree): 0.139575 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93598393 Electronic state : 2-A Cartesian coordinates (Angs): O 2.310059 -1.384293 -0.486193 C 3.220615 -0.594752 0.330021 C 2.282162 -0.041480 -0.615620 C 0.543323 0.922303 0.182475 C -0.334219 0.365705 -0.950030 O -1.716442 0.621765 -0.648307 N -2.404178 -0.410738 -0.028019 O -3.528635 -0.122158 0.229521 O -1.821911 -1.438886 0.172922 H 2.980797 -0.585731 1.384370 H 4.262494 -0.712850 0.063270 H 2.411296 0.465422 -1.563923 C 0.437808 0.212963 1.514008 H -0.151903 0.946628 -1.850711 H -0.186037 -0.696189 -1.123656 H 1.152878 0.645337 2.209273 H 0.575934 -0.863038 1.414691 H -0.564600 0.383159 1.912952 O 0.938209 2.086572 0.105149 Rotational constants (GHz): 2.1157100 0.6440200 0.5801900 Vibrational harmonic frequencies (cm-1): i332.0407 34.7881 51.9809 70.3305 104.4348 134.5877 189.6093 240.4419 258.3066 271.7552 297.0794 346.5990 422.1738 473.4381 548.8038 661.2202 692.4563 792.4241 815.2298 850.5649 866.2210 911.9228 938.5877 991.4941 1004.3565 1055.4747 1076.2621 1083.9712 1096.6294 1144.5877 1207.2551 1226.9519 1314.7035 1368.5458 1384.2037 1396.5808 1405.1262 1468.8302 1477.6709 1487.1255 1539.3177 1620.5325 1762.7488 3065.2460 3117.5068 3132.5990 3150.4700 3172.7573 3185.4743 3186.8117 3249.0578 Zero-point correction (Hartree): 0.139755 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.plptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93674139 Electronic state : 2-A Cartesian coordinates (Angs): O -2.460271 -1.421371 -0.556537 C -3.463463 -0.431662 -0.189897 C -2.228369 -0.645894 0.522908 C -0.708062 0.844969 0.275409 C 0.396648 -0.218094 0.348375 O 1.582382 0.488434 -0.050457 N 2.723595 -0.294897 -0.073043 O 3.693300 0.299730 -0.420250 O 2.608614 -1.443347 0.249392 H -3.542243 0.399605 -0.877110 H -4.388345 -0.859247 0.173658 H -2.006710 -1.045591 1.504668 C -1.043677 1.331399 -1.115899 H 0.503346 -0.571270 1.371504 H 0.223777 -1.047715 -0.335751 H -1.862303 2.044516 -1.066449 H -1.283479 0.506345 -1.786878 H -0.162842 1.840292 -1.510950 O -0.957129 1.515683 1.277006 Rotational constants (GHz): 2.2410400 0.5526100 0.5022700 Vibrational harmonic frequencies (cm-1): i332.8696 41.7165 53.8809 73.6978 100.7621 158.4580 170.0209 215.9791 221.9031 253.7989 283.4182 300.8123 405.0266 462.9334 553.0764 628.3042 744.3670 819.3719 832.1094 851.5968 864.4883 932.8516 951.6038 992.5172 1003.7914 1070.1286 1076.6656 1083.9739 1095.7395 1143.8698 1205.5537 1222.4584 1284.4343 1366.1093 1383.7332 1395.3558 1419.9442 1478.9098 1483.3874 1506.8778 1537.5589 1625.3674 1764.0917 3066.5357 3095.0893 3133.7736 3150.9714 3165.9658 3172.5481 3187.8582 3249.1391 Zero-point correction (Hartree): 0.139612 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93436193 Electronic state : 2-A Cartesian coordinates (Angs): O 2.292751 -1.517512 -0.520319 C 2.606101 -1.234671 0.866830 C 2.492888 -0.230494 -0.169564 C 0.774619 1.023949 -0.232969 C -0.239221 -0.121047 -0.330254 O -1.486804 0.507417 0.004732 N -2.565385 -0.359596 0.037026 O -2.352178 -1.512547 -0.209834 O -3.589494 0.177168 0.316598 H 1.783023 -1.384634 1.554453 H 3.575500 -1.595560 1.185097 H 3.213527 0.404377 -0.668013 C 0.937472 1.662349 1.133234 H -0.265958 -0.505306 -1.346478 H -0.046435 -0.929251 0.372619 H 1.871213 2.218606 1.168834 H 0.900370 0.934125 1.941110 H 0.112887 2.363927 1.267681 O 1.058528 1.646770 -1.258445 Rotational constants (GHz): 1.8258600 0.6314900 0.5408900 Vibrational harmonic frequencies (cm-1): i348.7975 44.5544 53.7009 78.4007 93.2561 146.4521 167.2277 192.3920 208.7182 241.1244 275.7468 305.6371 404.6606 466.1192 543.5762 631.7495 744.1362 819.4348 827.5981 848.8724 870.0138 936.4816 954.6176 984.6106 1008.4995 1062.9826 1070.0164 1087.6308 1106.5468 1146.6056 1213.0007 1220.4561 1275.7257 1364.0918 1381.9941 1393.8465 1423.3067 1472.6877 1480.3740 1493.5448 1538.5518 1607.6094 1763.6750 3071.3789 3108.1182 3138.2639 3142.9035 3169.2329 3177.5986 3198.3040 3233.8438 Zero-point correction (Hartree): 0.139401 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93633855 Electronic state : 2-A Cartesian coordinates (Angs): O 2.361105 -1.149430 -0.799200 C 1.864919 -1.674233 0.463091 C 2.237792 -0.294643 0.235210 C 0.690971 1.149559 0.055751 C -0.159686 0.459454 -1.026290 O -1.558693 0.606150 -0.733179 N -2.154826 -0.434815 -0.049520 O -1.500336 -1.417258 0.177104 O -3.287752 -0.215289 0.233446 H 0.815940 -1.942398 0.456251 H 2.547349 -2.355766 0.953952 H 3.054422 0.326684 0.578642 C 0.202745 1.044806 1.490325 H -0.021984 1.008481 -1.953562 H 0.080997 -0.587368 -1.180827 H 0.993891 1.376886 2.158072 H -0.114397 0.038849 1.756744 H -0.646651 1.721204 1.605104 O 1.404897 2.094261 -0.295202 Rotational constants (GHz): 1.7095500 0.7885000 0.6526500 Vibrational harmonic frequencies (cm-1): i368.9818 50.5093 65.6039 77.1609 102.9436 162.9263 179.7726 236.6653 248.0515 279.4153 281.5421 339.9683 434.6959 467.8126 527.0134 672.5444 688.5534 775.4349 816.8072 843.5183 862.6566 920.2547 950.6583 984.7140 1012.9033 1056.6755 1067.0666 1083.8806 1110.2978 1156.4358 1217.5991 1221.5910 1299.7355 1359.4741 1382.2945 1390.1637 1408.0599 1477.8373 1482.0670 1487.7609 1538.5614 1596.3193 1757.7156 3067.9899 3133.6972 3142.6851 3143.0031 3174.3933 3195.2019 3196.7953 3242.8019 Zero-point correction (Hartree): 0.139816 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93940632 Electronic state : 2-A Cartesian coordinates (Angs): O 2.085566 -1.337008 -0.704446 C 1.603155 -1.753733 0.601930 C 2.073495 -0.419807 0.281526 C 0.745737 1.170147 0.014219 C -0.126631 0.581767 -1.097274 O -0.869359 -0.575809 -0.698361 N -2.075804 -0.326451 -0.063308 O -2.487685 0.796567 -0.054888 O -2.558828 -1.310069 0.404535 H 0.540951 -1.949301 0.642416 H 2.257993 -2.452733 1.106335 H 2.960292 0.131293 0.567350 C 0.204935 1.179369 1.433611 H -0.797594 1.356703 -1.461018 H 0.504232 0.228554 -1.907174 H 1.015138 1.423119 2.117100 H -0.248609 0.234445 1.727792 H -0.551315 1.963568 1.496967 O 1.560980 2.026700 -0.353176 Rotational constants (GHz): 1.6055900 0.8814100 0.6983900 Vibrational harmonic frequencies (cm-1): i362.3268 39.2341 66.5472 83.9909 101.3982 163.0085 202.3001 244.7809 259.7735 286.6305 298.4940 386.4314 426.7860 449.4769 508.4128 680.4101 689.3779 775.7261 819.3054 842.4054 881.2106 902.6246 939.3988 998.5259 1015.8304 1036.3658 1080.9224 1090.1960 1115.7524 1156.4682 1221.3658 1238.8834 1296.4619 1358.3388 1374.3468 1389.3642 1409.1034 1467.7312 1473.1280 1486.5799 1531.4987 1583.8503 1762.4851 3068.1118 3121.8704 3142.0981 3147.4786 3165.2772 3186.7174 3193.0174 3251.0965 Zero-point correction (Hartree): 0.139904 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.pmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93893928 Electronic state : 2-A Cartesian coordinates (Angs): O -0.778280 1.741447 -0.977917 C -0.955200 2.092016 0.421738 C -1.720526 1.079083 -0.278975 C -1.359453 -0.962837 -0.004762 C 0.090559 -1.015944 -0.483155 O 0.892265 -0.257876 0.431010 N 2.215337 -0.118976 0.055930 O 2.580301 -0.718170 -0.912287 O 2.829822 0.600996 0.780124 H -0.137854 1.793013 1.062145 H -1.374391 3.078244 0.574658 H -2.752975 1.036733 -0.600968 C -1.617715 -1.018111 1.489139 H 0.417266 -2.056673 -0.485361 H 0.164858 -0.604974 -1.485855 H -2.664579 -0.791445 1.677074 H -0.974701 -0.351029 2.056103 H -1.425386 -2.042587 1.816492 O -2.197305 -1.400609 -0.804642 Rotational constants (GHz): 1.5810700 0.8133300 0.6794200 Vibrational harmonic frequencies (cm-1): i358.7306 30.0432 63.6163 85.1429 134.0006 168.8937 179.3895 211.4759 234.3762 258.1376 284.8115 322.2437 420.7484 427.1408 514.7023 647.9426 747.2611 814.6679 823.9446 844.2603 883.3608 912.3212 955.0343 998.5009 1024.0512 1035.9237 1088.8759 1104.6398 1116.1207 1156.1804 1219.0201 1235.4958 1261.2684 1352.1386 1373.8196 1390.5287 1419.1823 1476.2756 1478.4002 1493.6508 1531.7140 1585.8354 1762.6405 3064.8676 3090.6804 3142.6076 3148.0692 3172.0769 3182.7757 3193.3715 3252.4138 Zero-point correction (Hartree): 0.139685 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.ptctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93845038 Electronic state : 2-A Cartesian coordinates (Angs): O -2.810415 -1.017722 -0.521908 C -1.841240 -1.865952 0.163372 C -1.506655 -0.776691 -0.719091 C -0.919799 0.957049 0.369145 C 0.513650 1.009700 -0.165262 O 1.148219 -0.205617 0.228760 N 2.500339 -0.253453 -0.050350 O 2.991697 0.705385 -0.577425 O 3.009931 -1.277576 0.276379 H -1.769223 -1.679718 1.226630 H -1.833031 -2.888846 -0.187182 H -1.065622 -0.702968 -1.707813 C -1.878385 1.911523 -0.316952 H 0.548297 1.116662 -1.248895 H 1.018702 1.862408 0.291028 H -2.894107 1.662716 -0.021914 H -1.788499 1.890417 -1.401923 H -1.652078 2.922783 0.028157 O -1.123462 0.567647 1.517581 Rotational constants (GHz): 1.8633100 0.6684900 0.5648700 Vibrational harmonic frequencies (cm-1): i378.2254 46.6014 49.2999 55.0028 112.7233 161.2636 178.9187 184.6970 215.7196 229.9832 255.2639 307.7692 373.1767 474.1394 561.1065 641.1804 742.2143 821.1755 826.8953 859.6777 874.2220 943.0597 949.4341 986.0446 1013.4945 1044.6472 1076.2261 1102.2772 1113.4984 1147.6756 1200.3161 1217.9824 1263.3725 1365.3537 1390.2057 1400.4703 1421.1196 1474.2067 1482.1995 1507.6028 1527.8502 1634.9122 1760.5804 3062.9860 3081.0647 3131.6258 3137.9624 3146.8673 3160.4585 3176.2991 3257.8369 Zero-point correction (Hartree): 0.139307 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.ptmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94124098 Electronic state : 2-A Cartesian coordinates (Angs): O 2.560261 -1.001919 0.759232 C 3.053951 -0.754897 -0.587817 C 1.661496 -0.907348 -0.246076 C 0.453647 0.836325 -0.176739 C -0.341485 0.353532 1.042748 O -1.209264 -0.709808 0.685907 N -2.355721 -0.308158 -0.007966 O -2.663564 0.843549 0.052671 O -2.905641 -1.215823 -0.540894 H 3.459245 0.236531 -0.739353 H 3.610407 -1.581356 -1.009811 H 0.921078 -1.668475 -0.456922 C 1.503712 1.875495 0.143288 H 0.303797 -0.059489 1.815607 H -0.904250 1.191507 1.455131 H 2.047219 2.134277 -0.761750 H 2.187171 1.536424 0.922193 H 0.994246 2.771465 0.503897 O -0.046391 0.731199 -1.297622 Rotational constants (GHz): 2.1503100 0.6809300 0.6116900 Vibrational harmonic frequencies (cm-1): i351.4300 53.2186 56.8204 75.2299 117.0263 155.4378 202.6575 223.8121 252.0972 259.5393 339.5458 367.7367 399.0486 448.3572 558.8801 676.4590 691.1353 810.5340 812.1764 852.6426 865.9747 911.7902 943.9450 963.8389 1000.1199 1047.3870 1081.7430 1099.0436 1111.6066 1146.0725 1197.1935 1206.8371 1293.8912 1370.2438 1381.1920 1393.0174 1407.0570 1475.5448 1483.1242 1485.1697 1538.8889 1630.1134 1782.0116 3061.6907 3094.7304 3128.6467 3147.8360 3152.3095 3170.0650 3194.9634 3244.5693 Zero-point correction (Hartree): 0.139795 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.ptpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93936521 Electronic state : 2-A Cartesian coordinates (Angs): O -0.189915 1.794803 0.221935 C -1.609812 2.077879 0.075044 C -0.901548 1.052542 -0.651728 C -1.282231 -0.964232 -0.073209 C 0.108347 -1.515299 -0.405454 O 1.124618 -1.038610 0.480753 N 1.973342 -0.055320 -0.016455 O 1.872913 0.248096 -1.170925 O 2.727052 0.351588 0.805063 H -2.211280 1.806552 0.931700 H -1.817554 3.032915 -0.388784 H -0.625417 0.941751 -1.692232 C -1.568488 -0.734782 1.394554 H 0.075790 -2.591727 -0.229818 H 0.364186 -1.332345 -1.443265 H -2.598519 -0.408740 1.511518 H -0.874768 -0.027864 1.846695 H -1.445829 -1.690655 1.909104 O -2.179370 -1.210788 -0.882449 Rotational constants (GHz): 1.5535500 0.9535200 0.7594500 Vibrational harmonic frequencies (cm-1): i334.1424 59.2850 76.2211 103.4811 125.3010 152.7897 195.1214 225.6973 266.6181 276.9597 307.7377 387.9509 421.4903 441.9570 499.6035 675.3842 687.4639 790.3418 813.8230 856.2555 873.1206 891.8911 927.3183 995.8562 1023.9329 1033.0204 1081.7111 1092.4711 1106.2933 1143.5008 1205.5151 1238.7347 1288.8201 1353.1469 1382.0614 1394.6624 1408.4177 1473.4182 1477.3584 1484.2408 1541.7017 1620.3731 1771.7253 3064.0157 3092.3731 3134.0227 3152.5269 3177.2510 3190.3182 3198.2861 3250.1911 Zero-point correction (Hartree): 0.139952 ################################################################################# (R,R)-1-NO3-isoprene-3,4-epoxide-2-O ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ isoprene1NO3-34epoxy-2-O.mhptt 7.603e+42 0.00 0.00 7.603e+42 24.6 isoprene1NO3-34epoxy-2-O.mhppt 5.647e+42 0.27 0.27 3.559e+42 11.5 isoprene1NO3-34epoxy-2-O.mpmmp 3.843e+42 0.25 0.25 2.525e+42 8.18 isoprene1NO3-34epoxy-2-O.mcmtt 5.336e+42 0.56 0.56 2.064e+42 6.68 isoprene1NO3-34epoxy-2-O.mhcpt 4.973e+42 0.56 0.56 1.924e+42 6.23 isoprene1NO3-34epoxy-2-O.mtmtp 7.690e+42 0.86 0.86 1.809e+42 5.86 isoprene1NO3-34epoxy-2-O.mmptp 9.682e+42 1.05 1.05 1.657e+42 5.37 isoprene1NO3-34epoxy-2-O.mlpmp 4.021e+42 0.57 0.57 1.544e+42 5 isoprene1NO3-34epoxy-2-O.mpmpt 3.896e+42 0.58 0.58 1.465e+42 4.74 isoprene1NO3-34epoxy-2-O.mhpmp 4.611e+42 0.88 0.88 1.040e+42 3.37 isoprene1NO3-34epoxy-2-O.mcptm 4.928e+42 0.93 0.93 1.018e+42 3.3 isoprene1NO3-34epoxy-2-O.mhpmt 5.738e+42 1.10 1.10 8.990e+41 2.91 isoprene1NO3-34epoxy-2-O.mmppt 8.606e+42 1.66 1.66 5.196e+41 1.68 isoprene1NO3-34epoxy-2-O.mlmtm 8.388e+42 1.73 1.73 4.540e+41 1.47 isoprene1NO3-34epoxy-2-O.mpptt 9.873e+42 1.85 1.85 4.327e+41 1.4 isoprene1NO3-34epoxy-2-O.mppmt 1.640e+42 0.88 0.88 3.683e+41 1.19 isoprene1NO3-34epoxy-2-O.mmmpt 5.219e+42 1.64 1.64 3.254e+41 1.05 isoprene1NO3-34epoxy-2-O.mcpmt 4.055e+42 1.65 1.65 2.484e+41 0.804 isoprene1NO3-34epoxy-2-O.mlmmt 4.528e+42 1.73 1.73 2.421e+41 0.784 isoprene1NO3-34epoxy-2-O.mtctt 7.385e+42 2.17 2.17 1.900e+41 0.615 isoprene1NO3-34epoxy-2-O.mlptt 8.245e+42 2.26 2.26 1.812e+41 0.587 isoprene1NO3-34epoxy-2-O.mmcpt 5.755e+42 2.09 2.09 1.683e+41 0.545 isoprene1NO3-34epoxy-2-O.mtcmm 1.574e+42 1.53 1.53 1.198e+41 0.388 isoprene1NO3-34epoxy-2-O.mcptt 4.968e+42 2.26 2.26 1.098e+41 0.356 isoprene1NO3-34epoxy-2-O.mpcpt 3.079e+42 2.16 2.16 8.067e+40 0.261 isoprene1NO3-34epoxy-2-O.mmpmm 8.393e+42 2.84 2.84 6.887e+40 0.223 isoprene1NO3-34epoxy-2-O.mtpmp 4.360e+42 2.60 2.60 5.387e+40 0.174 isoprene1NO3-34epoxy-2-O.mppmp 3.994e+42 2.56 2.56 5.304e+40 0.172 isoprene1NO3-34epoxy-2-O.mmcmt 8.371e+42 3.13 3.13 4.257e+40 0.138 isoprene1NO3-34epoxy-2-O.mccpt 3.533e+42 2.63 2.63 4.180e+40 0.135 isoprene1NO3-34epoxy-2-O.mlcpt 3.999e+42 2.89 2.89 3.042e+40 0.0985 isoprene1NO3-34epoxy-2-O.mpppt 2.858e+42 2.97 2.97 1.909e+40 0.0618 isoprene1NO3-34epoxy-2-O.mhmmt 4.326e+42 3.58 3.58 1.030e+40 0.0334 isoprene1NO3-34epoxy-2-O.mlppt 4.113e+42 3.72 3.72 7.728e+39 0.025 Total 3.087e+43 100 isoprene1NO3-34epoxy-2-O.mccpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96091558 Electronic state : 2-A Cartesian coordinates (Angs): O 1.208685 -1.537625 0.903626 C 1.676769 -1.808750 -0.409298 C 1.875611 -0.501293 0.221348 C 1.067173 0.754280 -0.096431 C -0.085388 0.567892 -1.094261 O -0.989276 -0.488010 -0.755302 N -2.104047 -0.129561 -0.009747 O -2.266771 1.031320 0.237587 O -2.777958 -1.063157 0.281871 H 2.512571 -2.494914 -0.465738 H 0.897602 -1.944997 -1.148300 H 2.859094 -0.253364 0.610455 C 0.589000 1.349513 1.249198 H -0.617571 1.507091 -1.214342 H 0.321236 0.258457 -2.055401 H 1.453632 1.546715 1.879101 H -0.045314 0.609596 1.734809 H 0.030301 2.266197 1.082599 O 1.897544 1.712759 -0.615069 Rotational constants (GHz): 1.6812700 0.9068700 0.7268100 Vibrational harmonic frequencies (cm-1): 36.9346 64.6008 105.7505 125.8365 205.6110 243.4835 256.4586 286.8342 326.0939 344.0582 392.8984 447.1471 498.8020 537.3153 683.5755 696.5503 728.4937 814.0653 876.3507 918.4007 927.9743 942.5429 963.6427 1006.5250 1020.3215 1077.9057 1113.0400 1129.1709 1175.5580 1190.5081 1195.7396 1241.3461 1308.6167 1321.0582 1369.3837 1387.3255 1410.8293 1447.1209 1477.4506 1486.1482 1502.5531 1542.5752 1768.3455 3079.6439 3111.8672 3138.8210 3145.4742 3163.4182 3176.7011 3181.2469 3231.1896 Zero-point correction (Hartree): 0.143122 isoprene1NO3-34epoxy-2-O.mcmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96407924 Electronic state : 2-A Cartesian coordinates (Angs): O 2.015486 1.416403 -0.836558 C 1.187887 1.987067 0.170519 C 1.845126 0.695039 0.365189 C 1.159247 -0.658695 0.226646 C -0.186149 -0.613017 -0.491322 O -1.110175 -0.008306 0.425085 N -2.411340 0.040378 -0.037852 O -2.626796 -0.414205 -1.125971 O -3.163951 0.546869 0.731766 H 1.599530 2.861279 0.658720 H 0.133439 2.027779 -0.065928 H 2.721132 0.647361 1.005042 C 2.105374 -1.568974 -0.594030 H -0.122379 -0.022106 -1.405295 H -0.517976 -1.622558 -0.723144 H 3.078063 -1.610200 -0.110036 H 2.212879 -1.130858 -1.585399 H 1.693397 -2.572363 -0.667749 O 1.061984 -1.279448 1.442772 Rotational constants (GHz): 1.8238100 0.7204300 0.6364800 Vibrational harmonic frequencies (cm-1): 50.2316 61.0147 84.5131 133.4542 182.7608 215.4630 231.4597 241.7626 293.6115 326.5121 354.8081 447.4003 523.7157 538.6215 640.3877 725.2085 803.1708 820.8304 915.6428 932.8219 942.0380 955.4634 971.2903 1000.3326 1018.2576 1057.5849 1105.4671 1119.6368 1168.8859 1189.1105 1209.9131 1255.1446 1301.1778 1311.2894 1364.7536 1387.4937 1421.6649 1450.8585 1479.2492 1502.0804 1507.9147 1548.5159 1762.8504 3078.5305 3095.7052 3145.6047 3152.3301 3158.1352 3166.0913 3175.5288 3241.2101 Zero-point correction (Hartree): 0.142995 isoprene1NO3-34epoxy-2-O.mcpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96240627 Electronic state : 2-A Cartesian coordinates (Angs): O 2.257225 -1.232209 0.586871 C 2.776798 -0.876378 -0.686978 C 2.189606 0.124009 0.207277 C 0.795001 0.714112 0.035039 C -0.073753 -0.152259 -0.882905 O -1.434020 0.286997 -0.893228 N -2.297012 -0.384139 -0.036304 O -3.392673 0.077474 -0.039535 O -1.870492 -1.317290 0.581313 H 3.854136 -0.932846 -0.776009 H 2.215342 -1.253667 -1.532864 H 2.856062 0.791235 0.745516 C 0.173454 0.872271 1.440380 H 0.244146 -0.015171 -1.914497 H -0.011297 -1.201230 -0.604644 H 0.816451 1.504911 2.047670 H 0.098448 -0.116990 1.888237 H -0.810381 1.331144 1.372239 O 0.896153 1.996412 -0.441470 Rotational constants (GHz): 2.1292100 0.7099800 0.6461000 Vibrational harmonic frequencies (cm-1): 51.4930 66.0346 80.3696 105.5444 202.4491 232.3295 266.3725 282.4506 300.4993 327.6124 435.0892 468.1675 490.2891 524.1601 680.8166 693.8126 746.1963 815.4824 886.8815 912.9088 924.4567 943.6414 958.3981 1002.8665 1013.3714 1094.0043 1107.5763 1128.0267 1168.4964 1185.6183 1192.6645 1241.0562 1308.5554 1326.7960 1371.5690 1385.1504 1416.2499 1441.3340 1478.4195 1488.1681 1511.7998 1548.0134 1766.0496 3080.2879 3110.9779 3138.9819 3150.6555 3168.4470 3171.9011 3175.9118 3227.9901 Zero-point correction (Hartree): 0.143061 isoprene1NO3-34epoxy-2-O.mcptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96348941 Electronic state : 2-A Cartesian coordinates (Angs): O -2.473013 -0.923767 -0.962166 C -2.489227 -1.486017 0.343749 C -2.306067 -0.049010 0.130510 C -0.964007 0.670416 0.227408 C 0.197176 -0.321032 0.169799 O 1.384596 0.447090 -0.040355 N 2.546179 -0.302227 -0.043629 O 2.440288 -1.485338 0.118017 O 3.524679 0.351886 -0.213943 H -3.453671 -1.849066 0.675069 H -1.641707 -2.117409 0.581189 H -3.140835 0.617374 0.325059 C -0.901835 1.697336 -0.926762 H 0.276517 -0.857676 1.113577 H 0.060800 -1.025995 -0.650366 H -1.780825 2.336095 -0.887578 H -0.896083 1.140979 -1.863489 H -0.003209 2.301485 -0.850016 O -0.934110 1.422584 1.372664 Rotational constants (GHz): 2.0693600 0.6474200 0.5657600 Vibrational harmonic frequencies (cm-1): 58.5718 61.1305 96.6203 115.8677 174.8851 212.3873 227.8661 258.8287 288.3944 318.3528 372.3335 473.3891 494.8247 527.3096 650.4018 727.4314 799.6218 821.5696 896.5873 918.4337 942.7476 953.1147 964.1211 1006.0495 1017.4322 1098.8324 1118.9135 1134.0618 1171.1485 1187.0944 1194.4273 1248.1756 1298.4644 1309.2065 1369.7051 1387.3327 1426.5675 1439.4363 1479.0522 1500.9200 1517.4717 1550.9419 1763.6894 3080.7279 3090.0308 3137.5207 3152.4843 3153.8624 3164.3049 3188.4776 3227.5001 Zero-point correction (Hartree): 0.142997 isoprene1NO3-34epoxy-2-O.mcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96120616 Electronic state : 2-A Cartesian coordinates (Angs): O -1.414316 1.720710 0.573618 C -1.248466 1.830057 -0.831201 C -1.907826 0.671418 -0.224533 C -1.261422 -0.701677 -0.056459 C 0.200523 -0.813952 -0.499612 O 0.980424 0.061288 0.322781 N 2.336613 0.031355 0.041933 O 2.698403 -0.686291 -0.847244 O 2.975819 0.747015 0.743979 H -1.852764 2.590093 -1.310324 H -0.223924 1.752199 -1.173749 H -2.990430 0.599018 -0.271605 C -1.423004 -1.127396 1.422192 H 0.530056 -1.843190 -0.369291 H 0.306250 -0.534685 -1.547004 H -2.476157 -1.110141 1.692101 H -0.875696 -0.408873 2.029224 H -1.023344 -2.128262 1.569074 O -1.978971 -1.628515 -0.764919 Rotational constants (GHz): 1.7489900 0.7674300 0.6536700 Vibrational harmonic frequencies (cm-1): 51.8530 60.5175 89.8505 131.2246 171.7577 212.5846 235.3057 250.9616 301.7464 329.3650 365.5884 436.9423 503.3520 534.6632 647.4280 725.3155 779.9909 820.8051 887.6809 929.7865 945.5397 947.7949 970.7937 1009.0953 1027.3652 1093.3567 1108.3005 1126.5328 1173.4070 1188.3093 1194.1523 1245.2234 1286.1969 1308.6430 1365.0358 1384.3034 1418.3465 1446.9681 1479.6796 1495.2573 1518.9572 1543.5489 1764.2092 3079.6738 3095.0135 3136.8240 3148.2183 3153.7546 3170.9041 3173.2123 3226.9195 Zero-point correction (Hartree): 0.142823 isoprene1NO3-34epoxy-2-O.mhcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96409648 Electronic state : 2-A Cartesian coordinates (Angs): O 2.457054 -1.187821 -0.523062 C 3.010846 -0.562318 0.627712 C 1.565801 -0.631358 0.421646 C 0.785634 0.572903 -0.074360 C -0.296368 0.130366 -1.072283 O -1.200341 -0.810962 -0.480189 N -2.380258 -0.287083 0.035017 O -2.603150 0.877417 -0.129743 O -3.039297 -1.107917 0.588072 H 3.474981 -1.238028 1.334856 H 3.519864 0.372595 0.433873 H 0.982783 -1.356685 0.981052 C 0.192586 1.339531 1.123272 H -0.830260 0.990072 -1.463944 H 0.171156 -0.425137 -1.883153 H 1.000972 1.677638 1.767783 H -0.448202 0.663014 1.689353 H -0.391926 2.189212 0.781334 O 1.589664 1.484552 -0.710353 Rotational constants (GHz): 2.2830500 0.6801600 0.6173300 Vibrational harmonic frequencies (cm-1): 47.7694 63.8375 72.9956 113.1867 188.2011 231.7962 258.9932 267.3874 301.2170 349.8793 393.8892 435.2491 535.5656 579.0130 672.2587 690.1901 749.8642 815.0595 882.4357 918.1529 932.0577 938.0087 967.4854 983.3182 1027.3103 1072.1131 1106.3565 1133.2325 1176.3547 1178.6717 1186.2486 1256.6777 1301.5684 1324.9819 1365.8954 1388.8310 1412.7598 1441.5976 1482.8240 1486.4276 1500.5979 1536.3903 1766.7357 3074.6590 3115.7348 3139.8552 3152.0201 3154.6691 3178.9460 3188.3034 3237.5476 Zero-point correction (Hartree): 0.143012 isoprene1NO3-34epoxy-2-O.mhmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95934432 Electronic state : 2-A Cartesian coordinates (Angs): O 2.325477 -1.360004 0.231296 C 3.010049 -0.460243 -0.634118 C 2.091495 0.020438 0.394836 C 0.684893 0.493998 0.063756 C -0.300013 0.008397 1.172300 O -1.291361 -0.874772 0.660604 N -2.281147 -0.251685 -0.082799 O -3.010322 -1.017516 -0.621825 O -2.307969 0.947679 -0.077305 H 4.076886 -0.388109 -0.464483 H 2.675054 -0.476717 -1.662444 H 2.499687 0.444275 1.309891 C 0.700983 2.036510 -0.030831 H 0.221373 -0.619472 1.891797 H -0.772568 0.842409 1.686243 H 1.416871 2.350638 -0.786703 H 1.003930 2.432400 0.938707 H -0.291409 2.402097 -0.277328 O 0.285895 0.077072 -1.174238 Rotational constants (GHz): 2.2979100 0.7251900 0.6542900 Vibrational harmonic frequencies (cm-1): 41.6950 69.2009 80.0316 123.4835 181.4618 225.4999 250.8319 270.6239 329.8015 362.9463 376.0506 423.4390 541.8757 574.3102 664.5996 702.7200 791.2179 819.4383 873.4819 927.1836 939.5321 942.8239 955.2401 975.0746 1024.0331 1063.5779 1116.1611 1131.3915 1173.9751 1176.5148 1192.6970 1252.2828 1303.4534 1328.7180 1368.2779 1388.2870 1420.0644 1441.3517 1481.5183 1488.8609 1502.7231 1535.9272 1770.1947 3074.4558 3105.8226 3124.2093 3144.4693 3155.5438 3161.8818 3186.5259 3242.3153 Zero-point correction (Hartree): 0.143064 isoprene1NO3-34epoxy-2-O.mhpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96357671 Electronic state : 2-A Cartesian coordinates (Angs): O -2.788655 -1.075600 -0.209497 C -3.317476 0.241955 -0.133459 C -1.975950 -0.008285 -0.655870 C -0.740230 0.257926 0.187449 C 0.235500 -0.905771 -0.039713 O 1.484189 -0.709358 0.625519 N 2.492317 -0.139468 -0.137463 O 2.273056 0.079221 -1.296156 O 3.484443 0.057172 0.486523 H -4.121441 0.450473 -0.827769 H -3.417825 0.632595 0.870347 H -1.816044 0.022616 -1.730415 C -0.143629 1.627122 -0.180393 H -0.176250 -1.800341 0.422790 H 0.393322 -1.081320 -1.100466 H -0.878231 2.403233 0.023595 H 0.109700 1.632566 -1.239003 H 0.749374 1.823315 0.408860 O -1.032797 0.350498 1.526889 Rotational constants (GHz): 2.8436000 0.5957300 0.5946800 Vibrational harmonic frequencies (cm-1): 48.7864 61.1620 79.0051 112.0500 184.0808 242.3276 259.5725 277.9407 300.0788 357.4296 381.1973 428.9485 487.9996 602.9403 680.2301 689.3979 775.0936 815.7393 887.7619 912.6468 934.1790 940.1707 951.9511 979.7158 1027.7427 1082.1380 1109.9871 1125.2840 1171.8762 1175.6914 1187.3815 1256.9940 1294.4790 1328.7197 1365.2341 1389.9394 1423.3472 1443.4838 1477.1457 1483.2330 1512.4972 1535.6398 1763.3395 3079.8269 3115.4878 3136.4851 3144.4686 3164.2866 3169.0555 3174.4724 3241.7483 Zero-point correction (Hartree): 0.143001 isoprene1NO3-34epoxy-2-O.mhpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96308856 Electronic state : 2-A Cartesian coordinates (Angs): O 1.266472 -1.746140 -0.379756 C 2.245453 -1.455556 0.608807 C 1.004750 -0.687879 0.512714 C 0.992656 0.695816 -0.110776 C -0.297984 0.944949 -0.908162 O -1.444347 0.946833 -0.051309 N -2.167468 -0.244216 0.016487 O -3.062086 -0.183828 0.798512 O -1.827878 -1.149916 -0.683454 H 2.343892 -2.201689 1.387124 H 3.158851 -1.017182 0.228494 H 0.215333 -0.879754 1.235412 C 1.166030 1.764810 0.986189 H -0.268110 1.944178 -1.337094 H -0.408306 0.202653 -1.693599 H 2.098611 1.595010 1.519101 H 0.329115 1.684578 1.678397 H 1.173758 2.758220 0.543004 O 2.050802 0.889382 -0.960103 Rotational constants (GHz): 1.7776100 0.8474100 0.6963700 Vibrational harmonic frequencies (cm-1): 42.1169 69.6822 75.5845 108.8305 181.5017 207.6072 233.6935 260.0809 304.8758 345.8949 405.3494 427.5782 532.0763 585.5916 669.6339 688.3601 749.2878 813.1571 890.4174 918.3319 935.1515 941.7526 966.2947 985.9869 1027.1875 1080.8629 1101.7046 1134.1405 1176.8581 1179.6421 1185.3215 1253.6340 1296.8231 1325.7495 1367.3968 1386.4748 1413.7258 1441.6197 1480.9737 1486.4108 1501.8540 1536.2852 1772.0448 3077.1373 3116.8628 3133.4453 3140.8360 3162.1455 3169.9276 3182.7642 3236.2396 Zero-point correction (Hartree): 0.142857 isoprene1NO3-34epoxy-2-O.mhppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96426813 Electronic state : 2-A Cartesian coordinates (Angs): O 2.318534 -1.324587 0.396434 C 3.046844 -0.524616 -0.524636 C 2.109333 0.071430 0.425788 C 0.731682 0.530279 -0.015234 C -0.280957 0.146364 1.078169 O -1.594862 0.552866 0.719296 N -2.314004 -0.374322 -0.043408 O -1.888223 -1.486158 -0.118470 O -3.305629 0.093332 -0.501897 H 4.110014 -0.457485 -0.330328 H 2.738739 -0.629418 -1.556789 H 2.503590 0.570953 1.307666 C 0.727875 2.050342 -0.257826 H -0.242219 -0.923454 1.266212 H -0.065543 0.692931 1.995416 H 1.396634 2.292948 -1.081190 H 1.079558 2.549049 0.645574 H -0.278445 2.387558 -0.491828 O 0.338560 -0.023655 -1.206417 Rotational constants (GHz): 2.3213300 0.7043000 0.6359400 Vibrational harmonic frequencies (cm-1): 49.0227 59.0511 75.5221 109.0360 180.6350 215.2391 238.1351 263.9084 322.3642 351.7743 363.7542 440.2108 487.1337 605.7182 674.6175 686.1877 782.8031 813.8625 888.5234 910.0544 939.6740 943.5596 945.3468 976.6267 1027.1363 1093.4130 1096.9898 1130.0192 1166.2948 1177.7651 1183.7483 1248.9576 1296.0719 1318.0982 1366.6279 1386.9753 1422.7754 1446.2437 1479.4133 1485.3196 1503.8963 1536.5789 1778.4556 3072.5758 3104.7233 3128.3660 3139.7771 3152.0165 3170.1184 3176.4092 3236.8279 Zero-point correction (Hartree): 0.142723 isoprene1NO3-34epoxy-2-O.mhptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.08980808 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98336529 T1 diagnostic: 0.021107 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95101479 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96371750 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.95779526 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.96861725 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74400450 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73614380 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96484577 Electronic state : 2-A Cartesian coordinates (Angs): O -1.907988 -1.603191 0.507190 C -2.930245 -1.044975 -0.308648 C -1.529419 -0.664689 -0.478336 C -1.003081 0.651934 0.063963 C 0.397675 0.474415 0.661791 O 1.233373 0.017771 -0.409810 N 2.539973 -0.249914 -0.037820 O 2.834865 -0.057731 1.106109 O 3.210603 -0.642347 -0.938782 H -3.376868 -1.733550 -1.014653 H -3.597133 -0.363976 0.203152 H -0.963541 -1.075586 -1.308431 C -1.008415 1.718178 -1.048995 H 0.763357 1.423350 1.049331 H 0.371877 -0.269298 1.456493 H -2.023456 1.859302 -1.412769 H -0.373607 1.370327 -1.862139 H -0.623487 2.660687 -0.665949 O -1.810357 1.169118 1.045424 Rotational constants (GHz): 2.0785900 0.6329300 0.5893200 Vibrational harmonic frequencies (cm-1): 44.2595 55.4582 88.7305 132.2101 160.8616 202.7411 210.0220 265.8244 281.0023 325.3414 363.5030 397.8869 539.6071 584.4205 637.5321 748.9920 775.0084 819.9255 899.0703 935.0223 938.1044 950.6776 971.8128 989.2911 1027.4350 1093.7630 1108.8971 1135.3067 1176.8472 1181.5424 1200.9463 1240.5402 1301.0692 1304.1380 1362.3794 1387.9329 1423.5532 1441.8270 1482.9791 1497.5198 1516.0701 1536.8807 1766.6477 3078.7550 3097.2596 3139.7457 3156.6147 3161.1083 3164.4977 3171.0873 3237.6230 Zero-point correction (Hartree): 0.142865 isoprene1NO3-34epoxy-2-O.mlcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96032159 Electronic state : 2-A Cartesian coordinates (Angs): O -1.837455 1.743594 -0.167821 C -0.460450 1.912272 0.130062 C -0.945369 0.771213 -0.653459 C -1.094091 -0.636580 -0.088555 C 0.162276 -1.495209 -0.392222 O 1.281479 -0.738318 -0.873883 N 1.980245 -0.040484 0.090548 O 1.691473 -0.234945 1.239233 O 2.809184 0.681937 -0.361529 H 0.029040 2.729484 -0.384674 H -0.196210 1.777401 1.171754 H -0.798086 0.794789 -1.728856 C -1.452874 -0.636125 1.410785 H 0.459022 -2.096905 0.463255 H -0.056955 -2.142943 -1.236912 H -2.290553 0.033049 1.583155 H -0.584870 -0.319011 1.982782 H -1.722242 -1.646396 1.712716 O -2.189406 -1.244706 -0.665591 Rotational constants (GHz): 1.7162000 0.9362600 0.7800400 Vibrational harmonic frequencies (cm-1): 41.7316 57.3683 98.0487 128.6375 182.8747 227.1632 260.6298 287.6909 302.3523 343.1824 392.2360 417.4413 489.4288 568.8557 667.2572 702.0014 723.1445 820.7927 881.4999 923.6992 932.8313 953.0011 959.5471 984.5770 1019.9677 1081.9044 1109.0120 1151.1886 1173.7340 1180.1912 1191.3383 1213.6514 1306.7220 1323.3012 1370.9468 1386.4820 1413.9638 1435.6342 1486.8662 1492.9656 1499.7807 1544.0343 1760.6600 3088.5720 3115.0792 3138.0286 3150.4038 3167.8369 3175.1920 3191.3573 3230.6584 Zero-point correction (Hartree): 0.142945 isoprene1NO3-34epoxy-2-O.mlmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96202199 Electronic state : 2-A Cartesian coordinates (Angs): O 2.712194 -0.773661 -0.806119 C 2.745632 -0.935449 0.602296 C 1.484134 -0.779020 -0.127349 C 0.694870 0.542102 -0.080060 C -0.337474 0.434667 1.056935 O -1.271522 -0.606948 0.800772 N -2.357354 -0.236393 0.000154 O -2.550448 0.929479 -0.172566 O -2.978400 -1.173608 -0.381092 H 3.030050 -1.920988 0.948753 H 3.158754 -0.096889 1.148910 H 0.860130 -1.647023 -0.305757 C 1.577646 1.766100 0.118418 H 0.150060 0.140144 1.985055 H -0.851614 1.382043 1.197879 H 2.445446 1.707842 -0.534977 H 1.905993 1.856117 1.154312 H 1.003088 2.655047 -0.136030 O 0.064516 0.550744 -1.301077 Rotational constants (GHz): 2.3221100 0.6924400 0.6382400 Vibrational harmonic frequencies (cm-1): 47.7790 65.3812 77.8411 105.5347 189.5343 231.2063 263.7785 285.7521 303.7205 354.1498 415.9244 445.6415 479.1839 564.1934 670.4636 679.3111 729.0029 814.6718 865.1573 911.7313 922.4583 952.7875 957.2816 994.9468 1010.3309 1097.5032 1113.3195 1151.3031 1163.0283 1172.2220 1187.9834 1240.6402 1309.3723 1311.6430 1369.3921 1397.1196 1411.6210 1425.0951 1483.5148 1494.9125 1499.0896 1538.3037 1778.8298 3070.9914 3106.9959 3137.6396 3145.4715 3166.1961 3167.1064 3176.4697 3230.7177 Zero-point correction (Hartree): 0.142805 isoprene1NO3-34epoxy-2-O.mlmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96211251 Electronic state : 2-A Cartesian coordinates (Angs): O -2.834018 -1.046737 0.188241 C -1.896958 -1.634940 -0.698811 C -1.466152 -0.777108 0.405831 C -0.988569 0.654687 0.197085 C 0.396098 0.689121 -0.444778 O 1.230501 -0.118295 0.397706 N 2.543683 -0.208163 -0.026369 O 2.838001 0.380486 -1.028294 O 3.221225 -0.880407 0.682512 H -1.781806 -2.707615 -0.609661 H -1.915923 -1.245907 -1.710705 H -1.048126 -1.248272 1.288216 C -1.958606 1.467419 -0.679085 H 0.378423 0.271053 -1.450496 H 0.772762 1.709894 -0.467779 H -2.927234 1.517460 -0.192330 H -2.073060 0.974788 -1.643120 H -1.564125 2.469517 -0.829477 O -0.975905 1.330097 1.399645 Rotational constants (GHz): 2.0557300 0.6389200 0.5835600 Vibrational harmonic frequencies (cm-1): 43.2505 56.7722 80.4544 121.3854 165.3288 187.6446 234.4589 257.5858 290.6203 338.3353 364.3892 423.1775 494.1291 593.1480 633.8715 727.3993 775.2065 821.6491 922.1120 927.9755 934.9484 956.1485 969.8471 1006.2847 1011.4108 1090.6865 1103.4543 1139.6426 1169.8164 1181.5256 1216.6459 1230.3412 1294.9056 1315.3685 1363.1718 1393.5172 1426.0287 1443.6697 1480.8312 1494.1811 1504.2445 1547.7750 1765.6587 3087.7936 3095.4753 3129.8676 3158.0497 3166.9667 3169.0788 3191.9004 3220.7100 Zero-point correction (Hartree): 0.142884 isoprene1NO3-34epoxy-2-O.mlpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96390431 Electronic state : 2-A Cartesian coordinates (Angs): O -1.718865 1.842111 -0.116167 C -0.350148 1.868726 0.255422 C -0.894181 0.812082 -0.604171 C -1.162295 -0.601494 -0.108066 C 0.091453 -1.482093 -0.232439 O 1.161617 -0.986414 0.580368 N 2.015719 -0.079691 -0.034054 O 1.945394 0.048022 -1.221761 O 2.740956 0.461402 0.738537 H 0.239818 2.656958 -0.195574 H -0.152982 1.665783 1.301394 H -0.686726 0.865295 -1.668564 C -1.696961 -0.626067 1.334722 H -0.120966 -2.469552 0.171358 H 0.410721 -1.572733 -1.266805 H -2.494055 0.102792 1.443773 H -0.878720 -0.394889 2.014742 H -2.070641 -1.622314 1.562467 O -2.164564 -1.177675 -0.855629 Rotational constants (GHz): 1.7147800 0.9234500 0.7676700 Vibrational harmonic frequencies (cm-1): 45.4175 70.2424 86.2924 111.7483 176.7492 229.5695 253.9046 272.7970 299.7036 370.9396 376.1023 430.7415 492.5683 570.9208 678.8022 686.9062 724.4474 814.9451 878.8107 913.3998 930.5926 943.4706 967.0142 984.2494 1031.7870 1079.7275 1103.2470 1152.6937 1169.7808 1176.1944 1188.1392 1222.6855 1303.9963 1328.7315 1365.1356 1383.6672 1413.0927 1436.6754 1485.0336 1491.2736 1501.5163 1543.4109 1764.9125 3082.8392 3118.2858 3133.8892 3152.2795 3159.5209 3179.0968 3189.7721 3226.1369 Zero-point correction (Hartree): 0.142827 isoprene1NO3-34epoxy-2-O.mlppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95901812 Electronic state : 2-A Cartesian coordinates (Angs): O 3.133664 0.370571 0.323480 C 2.952428 -0.951754 -0.156229 C 2.056931 0.140755 -0.545644 C 0.637381 0.271093 0.030932 C -0.292763 -0.392659 -1.009822 O -1.478406 -0.965809 -0.453764 N -2.427327 -0.048349 -0.026641 O -3.390562 -0.561836 0.445069 O -2.174500 1.112133 -0.175651 H 3.699646 -1.293878 -0.861257 H 2.630387 -1.668063 0.588946 H 2.163083 0.587737 -1.529386 C 0.496304 -0.342874 1.417243 H -0.543051 0.322283 -1.790910 H 0.192251 -1.268334 -1.438354 H 1.329425 -0.018348 2.037306 H 0.461387 -1.430645 1.378597 H -0.427728 0.011273 1.871405 O 0.457830 1.638574 0.049774 Rotational constants (GHz): 2.8743700 0.6345400 0.6032200 Vibrational harmonic frequencies (cm-1): 39.4469 67.8106 78.1494 128.5549 190.3357 254.6480 273.1207 279.7381 304.5162 369.6277 379.8173 434.2467 479.2106 572.9314 654.5688 714.6195 761.2466 820.9350 845.3771 917.9429 934.7088 949.6511 972.3592 981.8148 1013.7534 1095.6914 1111.7655 1131.1944 1173.6390 1180.7983 1193.0536 1238.7568 1310.0734 1338.1121 1369.3000 1399.2480 1408.2727 1432.8729 1478.6654 1488.9971 1501.5033 1539.3562 1767.4413 3076.9804 3099.6097 3136.8410 3150.5562 3152.2937 3162.3739 3165.4816 3230.6270 Zero-point correction (Hartree): 0.142961 isoprene1NO3-34epoxy-2-O.mlptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96094011 Electronic state : 2-A Cartesian coordinates (Angs): O -3.330134 0.053723 -0.126133 C -2.803535 1.156207 0.592614 C -2.050381 0.501956 -0.481534 C -0.861026 -0.424743 -0.181394 C 0.384009 0.462951 -0.189150 O 1.485730 -0.419203 0.051931 N 2.719277 0.205125 0.050982 O 3.623459 -0.542016 0.245617 O 2.736314 1.389396 -0.136044 H -3.278379 2.108742 0.394614 H -2.550115 0.949741 1.624805 H -1.989951 0.982939 -1.452236 C -1.025830 -1.203283 1.119898 H 0.504204 0.942081 -1.159591 H 0.337959 1.217743 0.595668 H -2.027219 -1.624050 1.165744 H -0.851562 -0.562400 1.983593 H -0.296022 -2.008861 1.144405 O -0.858278 -1.281943 -1.262432 Rotational constants (GHz): 2.7274900 0.5524600 0.5185500 Vibrational harmonic frequencies (cm-1): 51.6877 53.8326 75.0710 115.1065 156.3603 215.5590 242.4332 263.1766 280.6982 328.7728 353.5242 382.8083 474.5177 596.6517 638.7651 725.1743 803.6599 821.4221 875.6310 925.2768 936.9034 957.3843 967.4174 986.8317 1036.3142 1089.5450 1105.2022 1135.4850 1173.7581 1175.6355 1185.3231 1230.2679 1291.5217 1326.9945 1366.7482 1393.8642 1421.6194 1433.9762 1490.5905 1496.9248 1509.6869 1538.1748 1763.9112 3079.6546 3087.3733 3139.5591 3148.4124 3157.6657 3159.5367 3177.3940 3233.4928 Zero-point correction (Hartree): 0.142562 isoprene1NO3-34epoxy-2-O.mmcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95991266 Electronic state : 2-A Cartesian coordinates (Angs): O -2.395649 1.110584 -0.744513 C -1.714280 1.750650 0.322287 C -1.057971 0.733082 -0.496726 C -0.809814 -0.688593 -0.016278 C 0.283725 -0.719683 1.068872 O 1.252218 0.330530 0.961397 N 2.178790 0.179181 -0.059917 O 2.087059 -0.798196 -0.744774 O 2.959172 1.074823 -0.115086 H -1.473674 2.793749 0.162020 H -2.071499 1.497063 1.314424 H -0.353663 1.060891 -1.255967 C -2.077191 -1.337420 0.567527 H -0.157192 -0.510826 2.041385 H 0.770166 -1.692912 1.073173 H -2.806110 -1.490469 -0.222771 H -2.511942 -0.680492 1.318865 H -1.819063 -2.292940 1.019717 O -0.474722 -1.513560 -1.070213 Rotational constants (GHz): 1.8689700 0.8226900 0.7050600 Vibrational harmonic frequencies (cm-1): 20.9901 61.6947 78.4262 139.4829 190.9778 235.4616 254.8247 274.5350 308.9122 329.4886 394.9926 440.4308 494.0526 577.3814 663.5239 716.4447 723.3358 820.8145 901.7172 923.0632 933.5378 939.0418 964.2591 984.5853 1014.3011 1092.3871 1096.4082 1135.0801 1167.0406 1179.1718 1204.1074 1240.9143 1313.3993 1325.4943 1367.6534 1394.9819 1413.1954 1448.2427 1473.0658 1481.0456 1496.5710 1549.3299 1766.7275 3083.6204 3107.4734 3128.8242 3145.7035 3163.4209 3170.3855 3181.8530 3220.4004 Zero-point correction (Hartree): 0.142916 isoprene1NO3-34epoxy-2-O.mmcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96142224 Electronic state : 2-A Cartesian coordinates (Angs): O -1.909061 1.674652 -0.501160 C -0.709240 1.905362 0.217827 C -0.869126 0.729198 -0.636623 C -1.101716 -0.666738 -0.073959 C 0.147717 -1.199463 0.633722 O 1.302095 -1.061380 -0.207061 N 2.130869 0.022243 0.056360 O 1.922335 0.674251 1.039984 O 2.982287 0.153071 -0.762167 H -0.105184 2.733664 -0.130206 H -0.783879 1.797543 1.294060 H -0.389266 0.725955 -1.610400 C -2.279450 -0.706296 0.916015 H 0.317507 -0.696414 1.581050 H 0.044862 -2.272077 0.784338 H -3.200859 -0.464834 0.395265 H -2.114289 0.034094 1.696880 H -2.352304 -1.696646 1.360303 O -1.480379 -1.526763 -1.083058 Rotational constants (GHz): 1.7488300 0.8696900 0.7165100 Vibrational harmonic frequencies (cm-1): 39.5334 65.9474 84.8105 100.6803 178.5641 213.3421 251.3046 269.0559 310.2773 337.6821 416.9598 437.0243 486.7199 576.9811 666.8936 689.1333 725.1054 813.1741 906.1864 916.7597 927.4531 942.4260 965.5790 997.7354 1009.8382 1076.1755 1098.5694 1134.3643 1167.9179 1181.7450 1207.5365 1226.2967 1311.4222 1321.2686 1363.8210 1392.0066 1413.8909 1444.0616 1473.6514 1481.0658 1495.5844 1547.8660 1764.8064 3084.5654 3116.3116 3130.8163 3154.3000 3163.4909 3182.4404 3185.8122 3221.9260 Zero-point correction (Hartree): 0.142775 isoprene1NO3-34epoxy-2-O.mmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96224001 Electronic state : 2-A Cartesian coordinates (Angs): O 3.135230 -0.045675 -0.545529 C 2.957706 -0.644991 0.725366 C 1.892086 -0.656181 -0.281592 C 0.662516 0.231348 -0.190880 C -0.245055 -0.298601 0.936563 O -1.510944 0.346756 0.914706 N -2.437882 -0.216077 0.033282 O -3.396293 0.468483 -0.114987 O -2.189541 -1.291489 -0.425256 H 3.531989 -1.546419 0.898123 H 2.907825 0.049087 1.556925 H 1.716116 -1.575648 -0.832368 C 1.015338 1.710005 0.051370 H -0.368102 -1.376773 0.867712 H 0.173525 -0.041023 1.907458 H 1.558999 2.103873 -0.801967 H 1.649143 1.783459 0.934022 H 0.100790 2.275547 0.209224 O -0.026034 0.245796 -1.381068 Rotational constants (GHz): 2.8046400 0.6216800 0.6062400 Vibrational harmonic frequencies (cm-1): 46.3061 59.8312 77.0913 108.8038 187.2988 218.1618 260.5014 269.5291 302.4063 379.4605 393.6062 425.5826 481.4873 586.2465 663.3086 684.5101 771.5984 814.0338 887.1778 911.1983 929.6652 936.9904 952.8670 981.2248 1038.1409 1096.5592 1105.7941 1140.1304 1170.5281 1179.2819 1193.6841 1237.0759 1301.1050 1316.4417 1368.3929 1386.7179 1421.3916 1439.8939 1476.2785 1482.9637 1495.6467 1546.6138 1777.5243 3086.2625 3110.4069 3128.9679 3146.4827 3165.9451 3167.2397 3188.5461 3219.5049 Zero-point correction (Hartree): 0.142878 isoprene1NO3-34epoxy-2-O.mmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96012409 Electronic state : 2-A Cartesian coordinates (Angs): O 3.138292 -0.167139 0.377280 C 2.610795 -1.248924 -0.372164 C 2.092971 0.115457 -0.513662 C 0.736386 0.527405 0.079879 C -0.308567 0.249973 -1.006472 O -1.608487 0.682191 -0.587334 N -2.430132 -0.294120 -0.041020 O -2.043070 -1.428634 -0.042303 O -3.457353 0.146700 0.361951 H 3.264579 -1.642380 -1.140270 H 2.052057 -1.976394 0.202670 H 2.380862 0.699811 -1.381567 C 0.431669 -0.161215 1.404794 H -0.099098 0.866678 -1.878586 H -0.333430 -0.800397 -1.283106 H 1.277055 -0.032750 2.075701 H 0.219435 -1.219330 1.266041 H -0.443972 0.305937 1.854421 O 0.884857 1.887068 0.267604 Rotational constants (GHz): 2.5019600 0.6409600 0.5938300 Vibrational harmonic frequencies (cm-1): 41.9475 47.9687 67.9445 104.8782 182.5789 238.2645 257.9128 287.5471 307.1015 333.2274 369.6478 443.0321 465.9432 586.2938 661.8222 687.7590 769.3350 814.4538 863.5342 903.4022 927.2381 944.7082 966.7432 981.9355 1032.1531 1082.8641 1103.6882 1126.4801 1169.6445 1174.5590 1185.4181 1234.4434 1308.2320 1342.4575 1370.4280 1393.4076 1415.8291 1430.3844 1477.8047 1491.1763 1501.2468 1539.9177 1765.3196 3080.2696 3111.8527 3138.8564 3152.8237 3155.3019 3177.0866 3177.6104 3233.2325 Zero-point correction (Hartree): 0.142676 isoprene1NO3-34epoxy-2-O.mmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96174173 Electronic state : 2-A Cartesian coordinates (Angs): O -2.673460 0.941356 0.443065 C -1.611247 1.745346 -0.048228 C -1.809302 0.366398 -0.499068 C -0.882983 -0.770583 -0.036952 C 0.324176 -0.818002 -0.986316 O 1.144502 0.349298 -0.860820 N 2.224157 0.246387 0.008104 O 2.475504 -0.825974 0.474919 O 2.778337 1.286732 0.169634 H -1.907423 2.555351 -0.702386 H -0.829581 1.968185 0.665848 H -2.246546 0.190032 -1.476811 C -0.505990 -0.659738 1.435103 H 0.909318 -1.716447 -0.814046 H -0.016999 -0.800557 -2.020037 H -1.412074 -0.569154 2.027861 H 0.128997 0.205326 1.623190 H 0.039988 -1.552387 1.733499 O -1.640222 -1.899610 -0.261932 Rotational constants (GHz): 1.9090100 0.7862300 0.6712400 Vibrational harmonic frequencies (cm-1): 41.3493 50.4873 72.5883 93.2049 184.6650 234.9643 252.9928 285.1425 300.4299 331.7443 356.2577 433.6479 488.7610 563.4022 665.5182 684.2676 717.9112 815.4505 864.5208 914.4769 926.8807 948.7563 974.2410 990.8059 1018.7418 1073.8867 1093.5339 1120.9056 1169.0263 1173.0120 1183.3606 1233.4603 1302.3298 1334.8115 1363.1183 1396.2029 1411.9624 1428.1156 1481.0283 1488.4332 1496.6446 1542.3944 1766.7115 3081.7148 3112.6212 3142.5365 3152.1669 3154.9358 3178.6665 3179.6459 3238.1159 Zero-point correction (Hartree): 0.142410 isoprene1NO3-34epoxy-2-O.mmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96276193 Electronic state : 2-A Cartesian coordinates (Angs): O -2.803342 1.024780 -0.240697 C -1.624310 1.807437 -0.129202 C -1.603506 0.469586 -0.720329 C -1.048796 -0.747119 0.007346 C 0.440641 -0.929171 -0.303804 O 1.114158 0.231962 0.199683 N 2.482837 0.229363 -0.004856 O 2.952433 -0.715953 -0.570227 O 3.021110 1.200058 0.423983 H -1.578441 2.670998 -0.780236 H -1.258209 1.950053 0.879440 H -1.548999 0.382969 -1.802127 C -1.309962 -0.705418 1.521368 H 0.813962 -1.826276 0.186924 H 0.601691 -1.012091 -1.378310 H -2.346519 -0.437045 1.702545 H -0.644511 0.024313 1.978310 H -1.102422 -1.684439 1.948811 O -1.714461 -1.871587 -0.431947 Rotational constants (GHz): 1.9879700 0.6806000 0.5831000 Vibrational harmonic frequencies (cm-1): 47.5088 59.3833 61.3063 127.1470 163.1164 206.4196 234.4893 259.3575 281.2038 293.4017 354.5512 371.4366 493.0718 577.8960 649.6640 732.5450 762.9604 820.4526 878.0901 925.6656 940.6449 951.3075 970.9820 994.8331 1032.6098 1092.5743 1104.3815 1155.9259 1171.1874 1175.1621 1188.8600 1225.2341 1281.4702 1321.6020 1363.5955 1385.0529 1423.3232 1439.5558 1493.0920 1496.7188 1515.4673 1546.3441 1764.0338 3084.1134 3091.6600 3137.4628 3143.7505 3152.1781 3161.4848 3187.8691 3235.0342 Zero-point correction (Hartree): 0.142447 isoprene1NO3-34epoxy-2-O.mpcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96145775 Electronic state : 2-A Cartesian coordinates (Angs): O -0.022731 1.403108 -0.978643 C 0.214254 2.006979 0.289775 C 1.207519 1.133949 -0.336495 C 1.450061 -0.301349 0.132378 C 0.228443 -1.202389 -0.045836 O -0.854243 -0.687211 0.735000 N -2.021299 -0.391349 0.036008 O -2.739956 0.335381 0.646705 O -2.186250 -0.899672 -1.030690 H 0.371545 3.077225 0.256371 H -0.395237 1.630614 1.100483 H 2.069165 1.603449 -0.800949 C 2.606801 -0.922302 -0.679714 H -0.066385 -1.259819 -1.088842 H 0.456986 -2.196203 0.336702 H 3.512795 -0.341172 -0.525242 H 2.338343 -0.897833 -1.735466 H 2.783275 -1.949961 -0.370171 O 1.907698 -0.303630 1.429428 Rotational constants (GHz): 1.8670800 0.8805800 0.7713000 Vibrational harmonic frequencies (cm-1): 57.9207 76.6726 89.8492 102.3668 203.7857 222.1061 254.3959 275.6933 300.6479 315.0011 363.8609 431.7819 486.0781 544.2008 655.3876 705.6723 757.9096 812.7092 905.9010 917.4311 928.3811 941.4618 977.4610 1009.5997 1020.1251 1060.3058 1094.4549 1115.7014 1173.7187 1187.1048 1214.4728 1242.8734 1320.1966 1326.0462 1367.9483 1388.7103 1416.1206 1450.5497 1478.8748 1489.1059 1504.2886 1543.8358 1771.6066 3075.0099 3105.3815 3142.8377 3148.3230 3158.7870 3170.8094 3185.0473 3243.4908 Zero-point correction (Hartree): 0.142914 isoprene1NO3-34epoxy-2-O.mpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96446229 Electronic state : 2-A Cartesian coordinates (Angs): O 2.622526 -0.792643 0.553352 C 1.864099 -1.705864 -0.236387 C 1.900034 -0.277224 -0.538574 C 0.761232 0.686200 -0.178821 C -0.086938 0.179239 0.996655 O -1.039814 -0.784687 0.552466 N -2.225376 -0.245990 0.049590 O -2.449042 0.908936 0.259059 O -2.889942 -1.055889 -0.510837 H 2.453852 -2.383893 -0.839230 H 0.995793 -2.130285 0.251180 H 2.497361 0.073929 -1.373123 C 1.385782 2.041272 0.182124 H 0.531455 -0.353090 1.717309 H -0.594653 1.000466 1.494118 H 2.040563 2.375949 -0.618971 H 1.963967 1.925453 1.099182 H 0.601447 2.779401 0.339144 O 0.024096 0.835814 -1.324879 Rotational constants (GHz): 1.9977800 0.7989900 0.6768600 Vibrational harmonic frequencies (cm-1): 54.3557 69.9184 77.1845 109.1410 200.4349 224.6721 250.8290 267.9164 288.4311 361.2392 394.8444 457.2828 522.3880 527.4857 669.1035 688.2011 761.4814 814.2295 873.3170 916.2201 925.5297 947.5938 967.7813 1001.3422 1020.8822 1070.7239 1102.0754 1108.4791 1152.4278 1171.6491 1188.7931 1266.2558 1306.6468 1318.8486 1375.2111 1387.9122 1409.8350 1435.8842 1482.1897 1497.1093 1502.0258 1547.4865 1775.2548 3070.1436 3117.3975 3144.6381 3152.1425 3161.2114 3167.3805 3173.8762 3238.6718 Zero-point correction (Hartree): 0.142878 isoprene1NO3-34epoxy-2-O.mpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96429561 Electronic state : 2-A Cartesian coordinates (Angs): O 2.595981 -0.653895 0.799522 C 2.258578 -1.460486 -0.322875 C 2.090980 -0.009475 -0.353932 C 0.720251 0.632207 -0.216272 C -0.060838 0.037816 0.975720 O -1.432269 0.406979 0.881253 N -2.188344 -0.403148 0.036260 O -1.699724 -1.429254 -0.338954 O -3.269052 0.040452 -0.177050 H 3.102110 -1.901436 -0.837593 H 1.391308 -2.098277 -0.198073 H 2.814549 0.581385 -0.906840 C 0.866385 2.157687 -0.013857 H 0.033876 -1.040404 1.039483 H 0.274767 0.476833 1.911243 H 1.320079 2.608429 -0.893531 H 1.511650 2.318857 0.849523 H -0.109213 2.603874 0.164011 O 0.020957 0.526503 -1.389115 Rotational constants (GHz): 2.0847700 0.7711100 0.6821000 Vibrational harmonic frequencies (cm-1): 44.2513 71.6870 74.7573 115.7966 196.8609 240.7696 256.3202 278.9294 319.4095 340.4905 442.9940 479.4961 504.7562 516.0418 673.2635 695.0367 766.4789 815.5714 896.6329 907.7145 925.5389 942.0048 958.9325 993.4972 1014.5090 1093.3931 1113.4435 1124.7519 1162.0783 1181.7444 1221.7469 1225.1253 1304.1100 1309.9909 1372.3336 1384.2303 1420.3016 1444.5759 1478.0730 1489.1126 1504.2937 1550.4307 1771.9544 3071.6815 3135.3416 3137.2035 3151.3880 3156.9072 3172.8328 3196.3104 3229.3342 Zero-point correction (Hartree): 0.143238 isoprene1NO3-34epoxy-2-O.mppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96052737 Electronic state : 2-A Cartesian coordinates (Angs): O 1.761574 -1.470068 -0.492197 C 2.800357 -0.886826 0.281635 C 1.386983 -0.565225 0.506801 C 0.760222 0.766855 0.041524 C -0.268387 0.532023 -1.094654 O -1.636753 0.642246 -0.688301 N -2.127822 -0.440373 0.013248 O -1.373787 -1.349310 0.226077 O -3.268179 -0.318916 0.328033 H 3.300280 -1.564780 0.961692 H 3.425108 -0.183415 -0.253217 H 0.870310 -0.999216 1.355204 C 0.178681 1.501404 1.243458 H -0.180121 1.347831 -1.807719 H -0.085220 -0.416053 -1.594011 H 0.980312 1.692523 1.955276 H -0.594669 0.913917 1.738075 H -0.251845 2.451736 0.933407 O 1.802577 1.464883 -0.530366 Rotational constants (GHz): 2.0484700 0.8011200 0.6885400 Vibrational harmonic frequencies (cm-1): 44.6879 63.5218 84.6492 144.4745 201.4237 227.5532 244.2510 269.1354 292.0805 345.4012 364.2191 391.3052 523.6967 540.1860 664.1094 708.3069 736.1350 822.8480 852.7353 911.5026 925.9146 962.1926 966.2552 980.9485 1028.4025 1085.8053 1115.9667 1154.0991 1166.3416 1176.8483 1184.8553 1193.9436 1315.9400 1317.1303 1370.5888 1404.0465 1417.2569 1423.4539 1483.9531 1490.5021 1495.3870 1536.6846 1761.5475 3072.1594 3116.8776 3137.9381 3148.8180 3158.5551 3168.2854 3177.3853 3234.7872 Zero-point correction (Hartree): 0.142625 isoprene1NO3-34epoxy-2-O.mppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96363745 Electronic state : 2-A Cartesian coordinates (Angs): O 0.009498 1.423399 0.901712 C -0.506214 2.111821 -0.231366 C -1.268191 1.053454 0.431903 C -1.413291 -0.355180 -0.123941 C -0.191649 -0.885312 -0.893335 O 0.901104 -1.176556 -0.022263 N 1.984233 -0.301572 -0.064587 O 2.054448 0.469288 -0.976742 O 2.740950 -0.476650 0.832291 H -0.783823 3.142122 -0.049412 H 0.016586 1.915865 -1.158555 H -2.096793 1.343776 1.071022 C -1.751050 -1.313218 1.041257 H -0.474508 -1.836416 -1.340930 H 0.120901 -0.205447 -1.679310 H -2.664548 -0.985354 1.531294 H -0.920656 -1.284686 1.744750 H -1.880736 -2.327366 0.669461 O -2.508961 -0.404591 -0.945412 Rotational constants (GHz): 1.7845200 0.9208700 0.7800700 Vibrational harmonic frequencies (cm-1): 71.5990 83.7737 103.3399 135.3847 199.8754 220.1671 254.9955 265.3334 312.4836 359.8635 378.9394 437.7585 484.7422 542.3230 662.6467 698.8056 733.7918 808.9709 888.4485 911.9579 932.6264 944.5984 959.8805 1006.3246 1017.2592 1089.6597 1110.2755 1118.8267 1168.7607 1185.3050 1201.6934 1235.7713 1308.0434 1316.1844 1361.8799 1385.9579 1415.9644 1443.7492 1479.6171 1488.7821 1505.5714 1547.9854 1777.5423 3078.0142 3114.6563 3142.3075 3147.7204 3166.6276 3171.6286 3183.8050 3236.6947 Zero-point correction (Hartree): 0.143066 isoprene1NO3-34epoxy-2-O.mpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96041386 Electronic state : 2-A Cartesian coordinates (Angs): O 2.646809 -0.884609 0.615607 C 2.886784 -0.591991 -0.757204 C 2.177364 0.341504 0.113542 C 0.644652 0.531299 0.084334 C -0.032310 -0.762312 -0.404207 O -1.284688 -1.046030 0.229838 N -2.327339 -0.215622 -0.142310 O -2.086939 0.647806 -0.937546 O -3.352256 -0.479829 0.401246 H 3.920153 -0.396302 -1.010832 H 2.332360 -1.201068 -1.461086 H 2.695624 1.221141 0.477287 C 0.192809 0.933896 1.487793 H -0.158942 -0.723806 -1.484074 H 0.557352 -1.627940 -0.108768 H 0.771079 1.796057 1.813341 H 0.343593 0.108708 2.182803 H -0.860104 1.209277 1.490453 O 0.511381 1.563777 -0.815208 Rotational constants (GHz): 2.4811500 0.6798600 0.6479600 Vibrational harmonic frequencies (cm-1): 62.7463 71.1974 86.5180 104.9366 188.7194 228.1720 255.3821 303.2544 334.6152 339.0873 404.4207 480.4175 488.0715 517.8717 669.5657 714.0768 751.6862 823.0222 845.7164 926.1796 935.1877 952.9714 960.4620 1007.1078 1024.9150 1093.0250 1114.1520 1121.0390 1168.1271 1172.8425 1188.4901 1239.6328 1312.6418 1335.7742 1382.3773 1396.8202 1412.4081 1426.2292 1481.0678 1487.4623 1505.8271 1546.3448 1762.4420 3077.0382 3104.8730 3140.5190 3158.8143 3162.1115 3169.7381 3170.9883 3232.8270 Zero-point correction (Hartree): 0.143160 isoprene1NO3-34epoxy-2-O.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96150819 Electronic state : 2-A Cartesian coordinates (Angs): O 0.965364 1.687528 -0.651314 C 2.026443 1.767602 0.285825 C 1.812850 0.569055 -0.525488 C 1.214490 -0.690480 0.106455 C -0.163852 -0.430415 0.720935 O -1.091538 -0.321500 -0.362953 N -2.357487 0.083448 0.011192 O -2.554647 0.271755 1.178331 O -3.106959 0.185849 -0.907098 H 2.824812 2.449841 0.024916 H 1.724970 1.763308 1.327610 H 2.469423 0.389634 -1.370036 C 1.165381 -1.834933 -0.921819 H -0.432385 -1.271215 1.359076 H -0.169710 0.487167 1.304809 H 2.174209 -2.048988 -1.267220 H 0.545209 -1.524096 -1.759989 H 0.740137 -2.729533 -0.471268 O 2.074515 -1.121786 1.090322 Rotational constants (GHz): 1.8025300 0.7424700 0.6566100 Vibrational harmonic frequencies (cm-1): 36.2749 55.7598 68.9435 138.6177 169.5460 210.5611 234.0165 249.3605 285.8927 305.3649 354.8256 427.7975 459.2115 549.3522 646.0682 732.5167 778.4207 820.1559 891.9907 920.8839 948.2270 956.2951 968.0803 1001.3968 1021.7747 1099.7827 1107.4396 1126.9589 1164.0928 1175.9810 1188.7808 1250.4243 1284.3773 1314.1134 1366.7709 1388.4285 1419.6107 1437.4306 1483.7415 1496.0968 1508.7109 1544.4252 1762.3584 3078.7538 3098.9938 3130.9456 3157.7071 3161.9385 3165.3303 3170.5867 3225.7490 Zero-point correction (Hartree): 0.142479 isoprene1NO3-34epoxy-2-O.mtcmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96266136 Electronic state : 2-A Cartesian coordinates (Angs): O 0.201521 1.753228 -0.132973 C 1.576850 1.983821 0.134010 C 1.132348 0.814929 -0.624209 C 1.086621 -0.555344 0.029886 C -0.072514 -1.392390 -0.549492 O -1.200470 -0.617822 -0.951160 N -1.965927 -0.104960 0.095085 O -1.660643 -0.430748 1.204212 O -2.851747 0.589145 -0.280176 H 2.007981 2.824480 -0.394576 H 1.864812 1.850252 1.168787 H 1.242653 0.810067 -1.705392 C 2.401108 -1.313945 -0.229828 H 0.235338 -1.844855 -1.490596 H -0.358501 -2.162586 0.163913 H 3.215848 -0.828376 0.302775 H 2.617114 -1.301360 -1.297746 H 2.313487 -2.343017 0.113497 O 0.995874 -0.480343 1.399039 Rotational constants (GHz): 1.7614300 0.9800300 0.8069100 Vibrational harmonic frequencies (cm-1): 73.0260 81.2719 100.7886 144.8485 198.5912 227.4562 238.1985 257.6750 317.0338 328.0947 390.8031 422.6625 546.8004 570.3847 662.7553 712.3500 755.7918 819.5122 898.0590 923.3048 942.6018 945.9496 963.1588 980.7489 1027.3464 1063.9467 1104.5468 1118.5192 1172.4614 1178.6237 1187.3485 1255.2621 1301.1153 1339.6407 1365.6160 1392.3076 1413.5909 1448.2618 1474.5386 1483.6912 1502.9302 1535.7632 1780.7514 3071.5715 3102.2921 3136.3584 3142.0266 3153.9997 3163.6855 3164.7707 3235.8275 Zero-point correction (Hartree): 0.143111 isoprene1NO3-34epoxy-2-O.mtctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96126172 Electronic state : 2-A Cartesian coordinates (Angs): O -1.438634 -1.785292 -0.087205 C -2.748349 -1.252306 -0.201526 C -1.576747 -0.514672 -0.672701 C -1.036759 0.666690 0.119456 C 0.439991 0.923803 -0.170728 O 1.132966 -0.275404 0.187890 N 2.498646 -0.211508 -0.016856 O 3.069604 -1.203968 0.300169 O 2.938503 0.805260 -0.479141 H -3.387154 -1.749385 -0.920733 H -3.200191 -0.959586 0.738165 H -1.371317 -0.475357 -1.739914 C -1.823834 1.936311 -0.269222 H 0.598504 1.138916 -1.227649 H 0.799356 1.754525 0.434093 H -2.867733 1.812135 0.007857 H -1.754536 2.075153 -1.347763 H -1.414677 2.807271 0.237578 O -1.254762 0.524147 1.466374 Rotational constants (GHz): 1.9995200 0.6986400 0.5840600 Vibrational harmonic frequencies (cm-1): 48.6649 58.4192 75.5628 135.5183 159.5111 198.6731 227.3974 251.0996 275.7758 307.4333 379.0973 403.3978 544.2663 573.1522 649.5548 737.9570 783.8586 821.6438 920.8694 943.8320 947.6909 956.6662 973.4919 995.3676 1026.6831 1049.0240 1107.2390 1123.6247 1174.3664 1177.6916 1213.5072 1242.4867 1297.6985 1324.3344 1362.3184 1391.3252 1425.2543 1441.9177 1480.0617 1500.5857 1507.0382 1536.0779 1763.8008 3076.0429 3087.1148 3128.4880 3136.0233 3149.1800 3159.2513 3172.8287 3230.4567 Zero-point correction (Hartree): 0.142735 isoprene1NO3-34epoxy-2-O.mtmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96338079 Electronic state : 2-A Cartesian coordinates (Angs): O -2.502938 -1.419541 0.229075 C -3.380202 -0.304592 0.132601 C -2.093505 -0.322177 -0.559718 C -0.901852 0.456026 -0.025833 C 0.347543 -0.403304 -0.233162 O 1.472141 0.412613 0.101728 N 2.686986 -0.242139 0.029774 O 2.675048 -1.390404 -0.313719 O 3.609480 0.449003 0.323577 H -4.284236 -0.484123 -0.435253 H -3.473880 0.278697 1.038766 H -2.074681 -0.512294 -1.629727 C -0.804165 1.809320 -0.755738 H 0.306340 -1.275139 0.417280 H 0.422412 -0.728360 -1.271345 H -1.734330 2.357914 -0.627200 H -0.641133 1.618386 -1.816542 H 0.024835 2.390978 -0.363951 O -1.048873 0.777988 1.300671 Rotational constants (GHz): 2.5967200 0.5774600 0.5234200 Vibrational harmonic frequencies (cm-1): 51.2963 58.0810 72.6008 125.5606 160.0910 204.6626 219.9915 269.7789 277.4109 313.2770 368.7158 395.1791 509.1966 604.4071 644.8059 738.4385 806.6296 821.4337 902.3487 933.7830 940.6054 947.0225 961.5088 983.9682 1027.4075 1092.8730 1106.0176 1137.7293 1175.0970 1176.0277 1193.2244 1258.0840 1285.7077 1313.1182 1363.3290 1388.5510 1428.4197 1442.5945 1481.1367 1500.6439 1512.4488 1535.6168 1762.0544 3076.4232 3087.7118 3134.1276 3143.9696 3151.5767 3156.9321 3184.1441 3241.4858 Zero-point correction (Hartree): 0.142766 isoprene1NO3-34epoxy-2-O.mtpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96080749 Electronic state : 2-A Cartesian coordinates (Angs): O 2.076999 -1.284584 -0.627988 C 2.905810 -0.733766 0.385732 C 1.447560 -0.621394 0.443186 C 0.750074 0.684456 0.082189 C -0.271532 0.439253 -1.085220 O -1.635688 0.613370 -0.711154 N -2.183086 -0.437594 0.006648 O -1.473384 -1.375305 0.242066 O -3.319204 -0.257740 0.303179 H 3.406873 -1.461432 1.011498 H 3.482705 0.128367 0.076186 H 0.891463 -1.264369 1.115799 C 0.103837 1.322344 1.307022 H -0.138380 1.205449 -1.844907 H -0.105977 -0.542372 -1.520022 H 0.886954 1.573446 2.021320 H -0.591190 0.638866 1.793811 H -0.421624 2.231738 1.025851 O 1.633313 1.555272 -0.521544 Rotational constants (GHz): 2.1522500 0.7559600 0.6731300 Vibrational harmonic frequencies (cm-1): 32.0259 69.7716 93.1210 126.3893 193.3569 250.9748 263.5564 281.2305 315.7063 345.3049 382.8584 409.4079 531.6630 570.5713 663.7609 702.4064 741.5843 821.0142 859.2200 895.8284 931.6751 934.2307 967.8082 995.9273 1023.8176 1088.0460 1111.8806 1129.0456 1149.3692 1179.7796 1182.3376 1250.1123 1305.9245 1345.6962 1370.5092 1398.6650 1413.6768 1430.8427 1479.5133 1488.0898 1503.2251 1531.3983 1767.9975 3073.5056 3118.4817 3137.3948 3146.0506 3166.7666 3172.1725 3180.4973 3233.6687 Zero-point correction (Hartree): 0.142973 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ----------------------------------------------------------------------------------------------- TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mhpmt 5.584e+42 0.00 0.00 5.584e+42 52.8 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mlctm 4.359e+42 0.47 0.47 1.960e+42 18.5 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mmcmt 1.525e+43 1.41 1.41 1.412e+42 13.4 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mmmpt 7.345e+42 1.14 1.14 1.080e+42 10.2 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mhcmt 7.266e+42 1.75 1.75 3.781e+41 3.58 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mmcpt 6.442e+42 2.20 2.20 1.562e+41 1.48 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mpcpt 2.070e+42 4.58 4.58 9.095e+38 0.0086 Total 1.057e+43 100 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mhcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94135153 Electronic state : 2-A Cartesian coordinates (Angs): O 0.047863 1.620814 -0.117338 C 1.333158 2.154322 0.122053 C 1.148699 0.873749 -0.578877 C 1.454963 -0.395384 0.189816 C -0.164713 -1.502430 -0.430600 O -1.159042 -0.711569 -0.913379 N -2.044651 -0.161542 0.076310 O -2.813609 0.592883 -0.407685 O -1.903285 -0.544494 1.188814 H 1.575089 3.043237 -0.446780 H 1.653024 2.115227 1.155960 H 1.254544 0.833182 -1.658074 C 2.562788 -1.255571 -0.398900 H 0.278357 -2.040310 -1.259181 H -0.369249 -2.030243 0.489992 H 3.516077 -0.803239 -0.121324 H 2.514665 -1.316153 -1.485183 H 2.525133 -2.253205 0.034113 O 1.247515 -0.415862 1.416507 Rotational constants (GHz): 1.7148300 0.9179400 0.7549500 Vibrational harmonic frequencies (cm-1): i441.1911 27.6875 80.8370 89.9462 118.8024 168.9516 190.6578 231.5481 249.4685 301.4537 316.6925 389.9414 400.8196 536.6348 586.5921 604.8717 629.7667 731.3071 777.3359 791.4241 859.0458 929.1015 938.1474 977.0380 991.2119 1030.0012 1073.7547 1113.2575 1166.8281 1173.6800 1183.4665 1197.6398 1235.8676 1296.9021 1385.3253 1389.1928 1428.0626 1468.5930 1476.8707 1484.9358 1518.5102 1550.1071 1828.6274 3065.4192 3134.1272 3136.8369 3143.3592 3156.7285 3161.2617 3235.5067 3272.3678 Zero-point correction (Hartree): 0.139484 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mhpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06834213 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95619325 T1 diagnostic: 0.028507 E(MP2/Aug-CC-pVTZ) (Hartree): -624.91961256 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92541824 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94172444 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.94204437 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.71208988 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68683773 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94409005 Electronic state : 2-A Cartesian coordinates (Angs): O 0.153058 -1.608945 -0.256109 C 1.376110 -2.128906 0.229642 C 0.916069 -0.788351 0.608826 C 1.568996 0.420940 -0.036107 C -0.159410 1.221410 -0.780218 O -1.099090 1.153607 0.206933 N -2.093609 0.123490 0.047170 O -2.311482 -0.241336 -1.057571 O -2.577731 -0.174640 1.085454 H 1.281385 -2.942881 0.937157 H 2.161403 -2.192868 -0.512752 H 0.473351 -0.630336 1.587022 C 1.963754 1.512066 0.942190 H 0.180141 2.237669 -0.928455 H -0.321548 0.584421 -1.636706 H 2.772396 1.128477 1.568099 H 1.137130 1.794797 1.593003 H 2.332262 2.377506 0.396964 O 2.165949 0.290793 -1.118773 Rotational constants (GHz): 1.6941100 0.8844400 0.7408600 Vibrational harmonic frequencies (cm-1): i417.8462 47.8880 62.9068 98.5309 111.7802 167.4799 201.4622 224.5403 243.0741 302.5940 322.6273 382.2963 388.7748 524.3862 580.3107 606.5055 631.6414 724.4888 771.3569 800.9381 854.6527 919.3342 937.9801 964.0305 989.8916 1037.8997 1058.6221 1120.0505 1155.1227 1171.7740 1179.2565 1200.6707 1225.4438 1301.1836 1385.1992 1390.9478 1431.2089 1471.8210 1477.2243 1484.3423 1519.4800 1572.5769 1821.1529 3060.5172 3130.2362 3136.7933 3156.3599 3158.1576 3168.5992 3239.4172 3290.6106 Zero-point correction (Hartree): 0.139433 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mlctm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94351680 Electronic state : 2-A Cartesian coordinates (Angs): O -1.571382 1.982456 -0.147448 C -0.213124 1.779345 0.180209 C -0.947606 0.814286 -0.652086 C -1.516454 -0.487985 -0.125538 C 0.213883 -1.585192 -0.119439 O 1.163875 -0.979387 0.658563 N 2.043604 -0.097263 -0.021052 O 2.030954 -0.119412 -1.210694 O 2.690202 0.547840 0.735035 H 0.486989 2.451679 -0.302718 H -0.015669 1.559621 1.222870 H -0.783380 0.807836 -1.724571 C -1.860642 -0.533642 1.351002 H -0.170008 -2.455379 0.393332 H 0.431215 -1.652813 -1.174673 H -2.632233 0.213139 1.540037 H -1.007869 -0.309825 1.989559 H -2.253874 -1.518828 1.588345 O -2.115741 -1.223430 -0.934169 Rotational constants (GHz): 1.6517800 0.8959700 0.7449900 Vibrational harmonic frequencies (cm-1): i445.0108 54.8901 81.2745 86.4335 109.4049 152.2686 208.4359 209.5127 273.4888 298.0695 332.5560 412.8051 468.0597 492.6241 531.1224 623.9145 625.6990 726.6550 752.1419 795.8621 876.5880 909.7424 926.1882 971.3785 980.0205 1050.8985 1066.8198 1119.6104 1154.0518 1176.4993 1179.3347 1224.8924 1257.5582 1288.9251 1377.1295 1391.3295 1414.9166 1463.0674 1476.5593 1482.0581 1535.8047 1559.8306 1798.6036 3075.1743 3126.6737 3147.6750 3163.8831 3166.8115 3171.5195 3219.2653 3295.2761 Zero-point correction (Hartree): 0.139614 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mmcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94154740 Electronic state : 2-A Cartesian coordinates (Angs): O 2.904944 -0.696889 -0.611587 C 2.403993 -1.237715 0.593107 C 1.498690 -0.703380 -0.429226 C 0.854017 0.670168 -0.357058 C -0.424795 0.301648 1.202427 O -1.238026 -0.698513 0.769779 N -2.349930 -0.266623 -0.027661 O -2.671266 0.870705 0.073000 O -2.811541 -1.161575 -0.646854 H 2.499849 -2.311697 0.695314 H 2.621277 -0.656650 1.482631 H 0.951299 -1.392528 -1.062512 C 1.679016 1.784641 0.254886 H 0.236733 -0.075269 1.970815 H -0.878807 1.275747 1.318490 H 2.480684 2.027848 -0.442385 H 2.136316 1.506110 1.203025 H 1.050004 2.661459 0.386547 O -0.023283 0.928668 -1.202227 Rotational constants (GHz): 2.1186300 0.6950700 0.6311300 Vibrational harmonic frequencies (cm-1): i478.3164 29.7292 59.1515 75.4327 108.0570 145.9268 173.2626 208.4865 258.8058 287.8772 312.2744 412.5364 478.1863 480.1992 559.4327 607.2195 620.6103 699.4845 745.1201 794.0981 863.2357 912.3412 933.5029 967.9506 977.1686 1044.8280 1057.1563 1116.8950 1168.7378 1173.4041 1181.6690 1224.5997 1253.7401 1286.8651 1379.8830 1392.8052 1417.6943 1461.0370 1470.4936 1479.1559 1534.8324 1566.2674 1820.3417 3076.6199 3124.8509 3147.5554 3149.0430 3170.4517 3172.1406 3215.6276 3277.0687 Zero-point correction (Hartree): 0.139136 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mmcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94059187 Electronic state : 2-A Cartesian coordinates (Angs): O -1.683842 1.892997 -0.368765 C -0.426072 1.806977 0.264036 C -0.877802 0.766342 -0.669083 C -1.448530 -0.568775 -0.230350 C 0.241764 -1.392827 0.566821 O 1.286252 -1.138775 -0.280394 N 2.104589 -0.033234 0.055422 O 1.995537 0.420274 1.153885 O 2.819971 0.275218 -0.835861 H 0.316469 2.521849 -0.071064 H -0.452323 1.621723 1.331374 H -0.471840 0.740696 -1.674931 C -2.321353 -0.570995 1.011878 H 0.301587 -0.918562 1.536936 H -0.036360 -2.434614 0.502064 H -3.305866 -0.206415 0.720244 H -1.944542 0.074201 1.802639 H -2.425238 -1.590538 1.377287 O -1.633175 -1.427218 -1.115406 Rotational constants (GHz): 1.6712400 0.8685500 0.7202100 Vibrational harmonic frequencies (cm-1): i503.3126 40.8582 62.1061 102.6781 132.3376 150.6202 196.4878 208.3708 239.6697 282.7366 316.7030 409.2333 474.5845 481.7267 554.5096 621.6097 645.2532 713.8245 747.5836 795.5370 880.8110 918.0487 936.2079 974.2743 978.6097 1048.2193 1066.9860 1120.1987 1159.5486 1170.5443 1184.7185 1230.5953 1254.3787 1285.0774 1377.1827 1392.5616 1416.3478 1465.8469 1469.5978 1480.3477 1528.7537 1551.9346 1794.7149 3078.0962 3127.5454 3152.4347 3154.4961 3166.0102 3167.2590 3218.2961 3283.1580 Zero-point correction (Hartree): 0.139445 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94230709 Electronic state : 2-A Cartesian coordinates (Angs): O 3.234954 -0.030971 -0.412697 C 2.805167 -0.881999 0.627509 C 1.920960 -0.553532 -0.498824 C 0.797878 0.458886 -0.412375 C -0.341394 -0.507420 0.980948 O -1.523632 0.159793 1.012529 N -2.455835 -0.221912 -0.008480 O -2.276625 -1.272312 -0.531048 O -3.311542 0.582662 -0.137021 H 3.277232 -1.856432 0.655790 H 2.661711 -0.398143 1.587475 H 1.764804 -1.291396 -1.278789 C 1.086882 1.743443 0.342358 H -0.365003 -1.511038 0.579291 H 0.206613 -0.311463 1.892719 H 1.651270 2.392283 -0.327092 H 1.684936 1.586693 1.237849 H 0.147706 2.230204 0.593951 O -0.055078 0.455379 -1.321703 Rotational constants (GHz): 2.5676100 0.6160000 0.5963900 Vibrational harmonic frequencies (cm-1): i471.1960 44.2807 60.1524 91.1735 111.9510 148.9975 208.6596 211.9903 255.9425 278.2924 344.7296 411.3320 466.6593 485.6431 564.3745 608.4271 624.2243 712.7580 745.5332 793.4316 864.0177 912.8127 933.3472 977.1290 989.7089 1044.5457 1058.6613 1118.6199 1167.8180 1177.0933 1183.3364 1231.9075 1256.1949 1282.6368 1380.4999 1392.8811 1415.9052 1461.5051 1470.5894 1481.8045 1533.0593 1562.0042 1821.1980 3078.3679 3125.1459 3147.7943 3150.7487 3163.7335 3173.4483 3215.4911 3275.0465 Zero-point correction (Hartree): 0.139459 TS.isoprene1NO3-34epoxy-2-O.NO2+CH2O+CH3COC2H3O.mpcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93749114 Electronic state : 2-A Cartesian coordinates (Angs): O -0.038491 1.404963 -0.844528 C 0.513813 2.087019 0.281428 C 1.286545 1.098231 -0.458448 C 1.630174 -0.306122 0.009206 C 0.038902 -0.961347 1.102065 O -1.103550 -0.212500 1.102123 N -1.932386 -0.344214 -0.046312 O -2.823410 0.430794 -0.034700 O -1.646249 -1.201156 -0.820634 H 0.714687 3.137764 0.118359 H 0.079558 1.825900 1.236693 H 2.043398 1.464924 -1.149992 C 1.615155 -1.327778 -1.118928 H -0.044928 -1.933980 0.635459 H 0.471722 -0.907400 2.090218 H 2.454396 -1.093918 -1.776846 H 0.695498 -1.281129 -1.696954 H 1.766912 -2.328495 -0.720287 O 2.466439 -0.423875 0.934690 Rotational constants (GHz): 1.7182200 0.9301600 0.7994800 Vibrational harmonic frequencies (cm-1): i436.0937 51.3228 89.5011 115.0734 129.9767 207.1262 220.4301 258.3800 262.4896 299.7031 331.6865 397.1435 402.7547 528.7348 546.6406 611.7022 640.3375 733.8587 776.7539 801.2907 874.5088 928.9096 940.4921 970.2707 1009.2116 1023.1550 1105.3977 1110.8547 1161.2168 1177.1452 1177.5623 1207.4895 1251.1594 1307.1011 1383.2789 1391.4629 1445.4755 1461.9888 1474.9634 1487.2184 1523.8526 1549.3691 1816.4706 3066.8631 3112.8455 3141.5178 3151.0625 3153.2582 3178.1043 3244.1536 3278.4541 Zero-point correction (Hartree): 0.140129 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------------------------------ TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpppt 8.577e+42 0.00 0.00 8.577e+42 56.9 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpmtm 1.204e+43 1.16 1.16 1.710e+42 11.3 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpcmt 2.563e+42 0.50 0.50 1.110e+42 7.36 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpptt 1.144e+43 1.46 1.46 9.696e+41 6.43 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpmmp 1.135e+43 1.51 1.51 8.894e+41 5.9 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtctt 2.357e+43 2.01 2.01 7.925e+41 5.25 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpmmt 3.371e+42 1.61 1.61 2.228e+41 1.48 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtppt 1.202e+43 2.41 2.41 2.065e+41 1.37 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtcmt 1.531e+43 2.62 2.62 1.832e+41 1.21 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mhppm 1.434e+43 2.78 2.78 1.312e+41 0.87 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mcpmt 8.169e+42 2.60 2.60 1.008e+41 0.668 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpcpt 3.491e+42 2.11 2.11 9.881e+40 0.655 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtptt 2.572e+43 3.78 3.78 4.322e+40 0.287 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtmmt 1.402e+43 3.85 3.85 2.096e+40 0.139 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mhmpt 1.603e+43 4.48 4.48 8.371e+39 0.0555 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtcpt 1.025e+43 4.42 4.42 5.916e+39 0.0392 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mmcmt 3.470e+42 3.82 3.82 5.439e+39 0.0361 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtmtt 2.154e+43 5.06 5.06 4.215e+39 0.0279 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpcmm 1.426e+43 5.18 5.18 2.278e+39 0.0151 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mmctt 1.059e+43 5.09 5.09 1.950e+39 0.0129 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mlppt 9.856e+42 6.19 6.19 2.857e+38 0.00189 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mlcpp 4.488e+42 6.15 6.15 1.389e+38 0.000921 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mmcpt 1.311e+43 6.93 6.93 1.093e+38 0.000724 Total 1.508e+43 100 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mcpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93433101 Electronic state : 2-A Cartesian coordinates (Angs): O 2.265017 -1.149381 0.573830 C 2.838501 -0.852875 -0.685205 C 2.228708 0.196111 0.147135 C 0.883926 0.790136 -0.196317 C -0.078198 -0.151033 -0.931314 O -1.414235 0.341027 -0.877907 N -2.299170 -0.369212 -0.075255 O -3.371093 0.141120 -0.023528 O -1.914483 -1.374328 0.450641 H 3.918009 -0.919203 -0.732952 H 2.301170 -1.245346 -1.540507 H 2.875460 0.883233 0.681266 C 0.107756 0.614873 1.760002 H 0.184956 -0.123176 -1.989710 H -0.018546 -1.170037 -0.562694 H 0.858521 1.185327 2.285868 H 0.126504 -0.460035 1.872932 H -0.849062 1.100636 1.634861 O 0.786423 2.010290 -0.334047 Rotational constants (GHz): 2.0645800 0.6931100 0.6442200 Vibrational harmonic frequencies (cm-1): i497.6160 41.7731 66.8469 84.0014 104.5061 178.0391 198.0196 231.9359 234.8630 279.7369 296.6406 394.8582 475.5840 505.1977 517.5356 604.4453 627.7626 682.9741 691.2138 801.0568 817.2622 914.9742 916.3518 941.9724 973.8000 994.3333 1029.3154 1103.6324 1113.7486 1165.3592 1179.6752 1219.2725 1279.1812 1307.8641 1373.8200 1408.7884 1413.1690 1422.4918 1443.8760 1483.3496 1539.2837 1605.7727 1765.9408 3090.8951 3112.6254 3134.3262 3170.9268 3183.6969 3226.3437 3278.4850 3283.8204 Zero-point correction (Hartree): 0.138766 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mhmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93109570 Electronic state : 2-A Cartesian coordinates (Angs): O -0.319626 1.876916 -0.177448 C -1.723808 1.979847 -0.005914 C -0.989180 0.813939 0.482144 C -1.007697 -0.462352 -0.335652 C 0.152200 -1.437337 -0.096182 O 1.342451 -0.895700 -0.684820 N 2.097043 -0.068414 0.140199 O 1.751529 0.048727 1.282887 O 3.026903 0.410503 -0.418021 H -2.041188 2.730689 0.706672 H -2.301823 1.876940 -0.914929 H -0.749392 0.720207 1.534627 C -2.412679 -1.490797 0.903686 H 0.327185 -1.665364 0.950740 H -0.030797 -2.341457 -0.670818 H -2.411546 -2.452447 0.412639 H -3.266712 -0.856283 0.724102 H -1.938502 -1.423514 1.872948 O -1.598699 -0.506655 -1.413332 Rotational constants (GHz): 1.6503200 0.8706600 0.7199800 Vibrational harmonic frequencies (cm-1): i467.8288 37.5681 48.9328 87.3080 118.8314 143.1957 162.9066 173.3881 243.2135 257.3163 300.0977 353.5873 440.6543 531.5475 584.1820 596.2217 626.9694 687.6613 699.3115 771.5535 813.7740 916.2480 918.7411 943.3548 976.3569 993.0855 1044.7766 1066.0288 1115.2065 1168.0169 1170.7904 1196.7584 1302.1103 1312.3100 1367.9141 1406.9869 1420.5232 1434.8381 1445.6448 1473.3441 1527.0720 1601.0350 1774.1091 3114.3363 3123.6028 3138.7517 3176.0473 3189.3459 3239.4975 3278.1645 3287.9975 Zero-point correction (Hartree): 0.138515 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mhppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93377378 Electronic state : 2-A Cartesian coordinates (Angs): O 2.662515 -1.125323 -0.517862 C 2.963907 -0.510556 0.722718 C 1.581544 -0.649161 0.267571 C 0.891506 0.553008 -0.348255 C -0.358883 0.258910 -1.177748 O -1.187551 -0.753434 -0.597329 N -2.354614 -0.317410 0.020542 O -2.665808 0.831658 -0.097732 O -2.912278 -1.191758 0.602639 H 3.332395 -1.180553 1.489239 H 3.429586 0.463623 0.643437 H 0.945718 -1.423375 0.680031 C 0.004849 1.184659 1.472421 H -0.914603 1.170172 -1.367550 H -0.021790 -0.168132 -2.123310 H 0.910186 1.470227 1.985403 H -0.482837 0.279896 1.812751 H -0.623286 1.981701 1.105033 O 1.529297 1.564751 -0.638350 Rotational constants (GHz): 2.1421600 0.6610800 0.6182200 Vibrational harmonic frequencies (cm-1): i478.5918 46.5470 55.2461 61.3808 94.0091 173.9343 195.2082 202.2841 224.6137 278.1799 314.1361 387.0871 431.7196 502.3868 574.0207 609.0973 633.5969 666.3479 698.5380 770.5001 813.8819 905.6362 918.1864 930.2523 961.3611 1019.2549 1039.0685 1096.4860 1118.8275 1167.0129 1173.9786 1198.4514 1285.9920 1305.2603 1352.9725 1404.5273 1424.0188 1436.6260 1441.7429 1473.8407 1526.4765 1602.6287 1767.8578 3095.9758 3107.6439 3137.3682 3177.9671 3194.3901 3237.1259 3266.7503 3290.1076 Zero-point correction (Hartree): 0.138491 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mlcpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92881393 Electronic state : 2-A Cartesian coordinates (Angs): O -1.887272 1.682907 -0.250406 C -0.532592 1.874470 0.133828 C -0.939730 0.775148 -0.745221 C -1.089229 -0.696711 -0.383497 C 0.214816 -1.521789 -0.402106 O 1.337394 -0.756461 -0.855245 N 1.980595 -0.004857 0.110704 O 1.672727 -0.183118 1.256862 O 2.789798 0.739126 -0.340235 H -0.046615 2.737102 -0.304568 H -0.316990 1.685918 1.177239 H -0.722975 0.882303 -1.806690 C -1.480104 -0.571008 1.713089 H 0.429678 -1.995268 0.550781 H 0.103114 -2.282863 -1.170532 H -2.213583 0.220354 1.673491 H -0.504468 -0.352053 2.121432 H -1.857166 -1.572672 1.853342 O -2.134413 -1.288638 -0.656724 Rotational constants (GHz): 1.6300500 0.9075500 0.7804300 Vibrational harmonic frequencies (cm-1): i506.0685 48.6643 61.0301 111.7703 123.9158 180.6752 200.6745 225.0128 259.7802 298.5059 310.5867 381.6188 434.0635 490.5266 560.2953 614.7986 639.3092 659.5561 691.1473 740.7510 818.3891 923.7066 947.7643 951.8843 968.8718 1005.8230 1037.8743 1093.1770 1110.0022 1162.4259 1175.1741 1196.1870 1290.5703 1306.1731 1354.5725 1403.4646 1430.0707 1440.6092 1445.8419 1475.7835 1546.1746 1585.9520 1762.6996 3118.2973 3118.4724 3125.1158 3144.3117 3184.4405 3236.9119 3285.0594 3291.7885 Zero-point correction (Hartree): 0.138900 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mlppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92834792 Electronic state : 2-A Cartesian coordinates (Angs): O -2.425957 1.060795 0.564477 C -1.478568 1.749286 -0.238166 C -1.869090 0.370472 -0.529962 C -1.036879 -0.884360 -0.291338 C 0.316768 -0.972158 -1.003684 O 1.077445 0.236029 -0.940012 N 2.124005 0.257212 -0.025399 O 2.546683 1.355930 0.151909 O 2.483078 -0.777825 0.452446 H -1.885527 2.547358 -0.846338 H -0.526410 1.954990 0.232862 H -2.569405 0.198281 -1.344241 C -0.349981 -0.513923 1.724144 H 0.880124 -1.820716 -0.631128 H 0.117894 -1.114269 -2.067265 H -1.317938 -0.564801 2.194041 H 0.110598 0.463861 1.670975 H 0.302916 -1.368015 1.816644 O -1.615472 -1.949063 -0.080533 Rotational constants (GHz): 1.7231400 0.8271400 0.7057100 Vibrational harmonic frequencies (cm-1): i430.1560 42.0307 54.0316 77.8456 104.2948 177.3571 204.9330 219.0082 237.0549 302.4260 333.0958 390.9585 401.4027 491.0268 548.6222 583.4434 625.4608 669.0052 690.3160 742.3060 814.4627 905.8644 925.2170 950.1329 960.8843 1015.4593 1027.2915 1094.8056 1116.2904 1170.2713 1176.4412 1218.5496 1286.5407 1308.2465 1351.6237 1404.1894 1417.4542 1428.9526 1439.6862 1472.6497 1550.2607 1602.6981 1766.0161 3090.8354 3120.1040 3126.8412 3143.9834 3189.5759 3235.2772 3278.0900 3309.5077 Zero-point correction (Hartree): 0.138496 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mmcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93242581 Electronic state : 2-A Cartesian coordinates (Angs): O -1.740444 1.786316 -0.190233 C -0.395520 1.838254 0.265999 C -0.844683 0.831470 -0.698086 C -1.100844 -0.643447 -0.420535 C 0.131938 -1.529783 -0.205204 O 1.128656 -0.937054 0.629968 N 1.990695 -0.056650 -0.009400 O 2.677748 0.547337 0.750824 O 1.955183 -0.005933 -1.204834 H 0.181539 2.682245 -0.090740 H -0.248319 1.567764 1.304149 H -0.572881 0.977008 -1.741360 C -1.736302 -0.579881 1.620070 H -0.161386 -2.437633 0.314193 H 0.554430 -1.789541 -1.173903 H -2.364839 0.295095 1.551461 H -0.794688 -0.497682 2.145014 H -2.232919 -1.537592 1.649496 O -2.099060 -1.186015 -0.893973 Rotational constants (GHz): 1.6331500 0.9145700 0.7833900 Vibrational harmonic frequencies (cm-1): i473.6818 62.7097 70.0951 106.9594 123.5075 171.8016 200.9805 210.6391 248.7247 299.4795 350.2302 372.5701 437.6094 487.8011 555.2307 605.7777 630.4316 678.0373 694.8031 726.7949 817.2683 911.7389 941.7240 954.1728 960.3141 1011.9358 1030.3659 1084.1968 1112.0385 1168.9982 1176.2096 1205.9279 1289.6879 1304.0505 1354.2086 1403.7887 1428.4993 1437.0496 1444.1937 1475.4652 1544.7521 1596.1292 1765.5601 3113.7834 3115.3591 3128.0649 3140.8801 3176.6780 3231.6130 3279.0219 3291.6015 Zero-point correction (Hartree): 0.138808 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mmcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.92719280 Electronic state : 2-A Cartesian coordinates (Angs): O -1.976799 1.628664 -0.383688 C -0.657543 1.865476 0.076706 C -0.963309 0.741318 -0.809833 C -1.007857 -0.716811 -0.367244 C 0.159137 -1.198824 0.506057 O 1.360286 -1.022912 -0.264802 N 2.197203 0.021993 0.110180 O 3.108412 0.163359 -0.638218 O 1.934043 0.636153 1.105227 H -0.171111 2.743979 -0.327946 H -0.495272 1.682745 1.132485 H -0.719912 0.822707 -1.864709 C -2.417337 -0.621907 1.266731 H 0.252974 -0.678270 1.452018 H 0.065515 -2.271830 0.654361 H -3.302477 -0.429950 0.683207 H -2.037857 0.197250 1.860307 H -2.276480 -1.625001 1.641942 O -1.597735 -1.531651 -1.073198 Rotational constants (GHz): 1.7221000 0.8042800 0.6877800 Vibrational harmonic frequencies (cm-1): i438.4190 36.9851 55.9465 76.8547 119.3478 147.0133 185.3290 210.2714 238.9143 264.6436 320.2956 369.1261 459.3800 475.6270 560.2239 593.5997 626.5970 669.3645 693.9874 750.8342 810.3667 911.5462 934.1005 941.7457 979.7101 996.1187 1045.8723 1061.2178 1113.0738 1170.0728 1176.1016 1218.2875 1302.2563 1303.4601 1363.5918 1402.7847 1413.2073 1429.5914 1431.4709 1482.2556 1541.5617 1605.5972 1766.7654 3119.6549 3127.4091 3134.3389 3153.4313 3204.1225 3225.2097 3279.2559 3303.2442 Zero-point correction (Hartree): 0.138517 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mmctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93000886 Electronic state : 2-A Cartesian coordinates (Angs): O -2.798171 0.972102 -0.254660 C -1.622891 1.763307 -0.132126 C -1.609845 0.470472 -0.810676 C -1.049850 -0.837542 -0.277465 C 0.469687 -0.994703 -0.336864 O 1.076487 0.220454 0.114746 N 2.457402 0.246916 -0.010658 O 2.986371 -0.723777 -0.469181 O 2.938931 1.265375 0.370997 H -1.612823 2.667149 -0.727791 H -1.223209 1.850206 0.869175 H -1.587765 0.469952 -1.899743 C -1.248957 -0.564628 1.845010 H 0.778905 -1.838969 0.274689 H 0.752059 -1.181625 -1.374191 H -2.240838 -0.138101 1.828769 H -0.413288 0.080083 2.076792 H -1.167802 -1.601474 2.132600 O -1.718107 -1.866288 -0.366023 Rotational constants (GHz): 1.8848200 0.6762400 0.5898500 Vibrational harmonic frequencies (cm-1): i459.7426 47.5247 62.4288 72.7779 130.0617 155.1744 209.7750 216.0505 228.3879 251.3079 307.0726 329.6807 398.7577 495.9160 559.6355 601.6384 620.4872 660.9934 736.9504 768.4247 819.2731 927.8358 950.4204 955.2287 959.5708 1008.5290 1037.5288 1098.4565 1112.1411 1167.5001 1173.3929 1204.5411 1257.0249 1304.0860 1349.9409 1414.9913 1430.3897 1441.3040 1446.7109 1497.4486 1547.8761 1604.7258 1767.2852 3085.2179 3111.8167 3113.5677 3149.1957 3155.6292 3241.3707 3281.4706 3288.4447 Zero-point correction (Hartree): 0.138412 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpcmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93002199 Electronic state : 2-A Cartesian coordinates (Angs): O 0.167697 1.840802 -0.084856 C 1.572694 2.020178 -0.004574 C 1.000075 0.803204 -0.575203 C 0.946697 -0.455002 0.273201 C -0.107838 -1.484105 -0.178744 O -1.210288 -0.846143 -0.824735 N -2.045174 -0.125080 0.039600 O -1.807056 -0.194358 1.206781 O -2.904287 0.456689 -0.536589 H 1.974569 2.772738 -0.671138 H 1.980076 1.970197 0.996963 H 0.959569 0.670201 -1.650756 C 2.676492 -1.320332 -0.579608 H 0.258499 -2.152974 -0.953064 H -0.429502 -2.052261 0.690456 H 3.419245 -0.618566 -0.232733 H 2.431585 -1.298936 -1.632923 H 2.654760 -2.281234 -0.086835 O 1.321272 -0.446649 1.445949 Rotational constants (GHz): 1.6979400 0.9044400 0.7465900 Vibrational harmonic frequencies (cm-1): i533.1697 36.3065 46.5566 88.0984 100.0375 163.3432 179.8810 197.6549 227.5782 270.3305 326.9571 370.1027 417.1449 530.2324 580.7395 610.4092 639.5798 668.9407 711.3651 761.2257 815.5761 905.4018 917.5307 946.5521 958.9677 1017.8338 1035.9609 1104.1679 1112.0025 1157.4642 1171.1411 1192.2599 1293.7907 1304.0671 1361.5323 1405.7315 1423.9665 1437.9034 1443.8569 1477.8701 1528.4672 1590.2618 1786.9553 3110.6339 3116.7829 3138.8077 3163.3410 3177.6864 3239.1101 3271.7424 3286.3128 Zero-point correction (Hartree): 0.138559 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93788068 Electronic state : 2-A Cartesian coordinates (Angs): O -0.044589 1.353226 0.974103 C -0.441040 2.165423 -0.119794 C -1.290327 1.072908 0.372929 C -1.431959 -0.214062 -0.398116 C -0.189808 -0.866562 -1.020957 O 0.857230 -1.171270 -0.102422 N 1.940287 -0.297593 -0.074706 O 2.036371 0.511963 -0.951044 O 2.667332 -0.507866 0.838642 H -0.710422 3.182154 0.136139 H 0.143590 2.033119 -1.021090 H -2.168227 1.323807 0.957864 C -1.596925 -1.430608 1.305320 H -0.505951 -1.819461 -1.437902 H 0.185828 -0.235743 -1.824414 H -2.576967 -1.123525 1.638098 H -0.738844 -1.083023 1.863426 H -1.529210 -2.410558 0.856045 O -2.514025 -0.454329 -0.944468 Rotational constants (GHz): 1.6716200 0.9275500 0.7959400 Vibrational harmonic frequencies (cm-1): i495.3356 74.3184 79.4600 116.8732 134.0192 177.2697 188.8378 203.7011 234.1286 283.9833 343.1345 369.2520 436.4600 491.0074 548.0064 616.6383 642.5427 672.0189 702.3757 749.1665 807.3748 907.0942 935.2345 946.7784 964.6957 1003.9453 1046.6482 1096.4454 1107.8707 1169.9333 1180.0039 1248.0599 1290.0348 1307.9192 1355.3874 1407.6990 1418.8627 1421.4819 1433.8850 1474.1201 1536.4588 1590.4403 1777.2871 3111.7765 3112.2498 3142.5251 3167.5799 3168.9815 3238.4030 3279.4398 3283.5702 Zero-point correction (Hartree): 0.138958 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93556538 Electronic state : 2-A Cartesian coordinates (Angs): O -0.109552 1.428553 0.947718 C -0.482411 2.186013 -0.193057 C -1.303590 1.065120 0.290829 C -1.377349 -0.280624 -0.390056 C -0.170419 -0.855079 -1.157488 O 1.042990 -0.107406 -1.098165 N 1.856726 -0.349067 -0.000255 O 1.575427 -1.274266 0.705474 O 2.765682 0.410155 0.072746 H -0.823559 3.191537 0.018828 H 0.157663 2.062099 -1.055053 H -2.221760 1.295133 0.821202 C -1.333362 -1.334189 1.417151 H 0.000667 -1.893595 -0.890981 H -0.438132 -0.801223 -2.211023 H -2.317440 -1.083552 1.784171 H -0.483923 -0.876979 1.903277 H -1.205846 -2.341925 1.050288 O -2.482293 -0.681470 -0.780672 Rotational constants (GHz): 1.6257300 0.9774800 0.8315700 Vibrational harmonic frequencies (cm-1): i528.1347 42.9371 88.8247 97.6095 133.5895 196.4155 205.9798 225.0735 236.8042 293.1487 319.5617 383.1843 417.7731 513.2422 535.2697 633.4099 666.4089 686.2932 707.1342 732.4924 815.0462 920.8196 932.6777 942.0017 965.5867 1004.0092 1054.0020 1104.9244 1114.4440 1173.2307 1185.8101 1252.0418 1300.2387 1307.3543 1361.8341 1404.0890 1417.8755 1422.0288 1436.2030 1467.1009 1532.8555 1569.6197 1776.9874 3114.9264 3117.8286 3147.2317 3161.4022 3176.9720 3247.7355 3281.6480 3285.3567 Zero-point correction (Hartree): 0.139217 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93602759 Electronic state : 2-A Cartesian coordinates (Angs): O -2.563665 -0.892158 -0.554178 C -1.794335 -1.847048 0.157391 C -1.879604 -0.448082 0.599248 C -0.714680 0.487943 0.395587 C 0.135917 0.265628 -0.860725 O 1.148810 -0.698274 -0.548111 N 2.353317 -0.171064 -0.065764 O 2.541745 1.000125 -0.188312 O 3.060685 -1.012147 0.386321 H -2.365018 -2.596151 0.691107 H -0.899016 -2.192109 -0.345611 H -2.496318 -0.200260 1.455691 C -1.867399 2.055216 -0.424621 H -0.438241 -0.188037 -1.665453 H 0.592119 1.192864 -1.189946 H -2.548963 2.214582 0.397285 H -2.258010 1.549265 -1.297100 H -1.103481 2.804799 -0.565884 O -0.217037 1.043774 1.376652 Rotational constants (GHz): 1.8961000 0.7412200 0.6243700 Vibrational harmonic frequencies (cm-1): i478.2067 43.9610 60.9915 80.1185 111.2936 154.8315 181.7339 190.5253 212.2441 271.9073 326.8436 392.0571 475.6762 504.2957 552.0854 613.7074 627.7412 682.5264 685.1648 772.3554 811.8327 906.4632 918.1748 946.4152 960.1634 1000.0762 1041.3511 1076.4422 1110.1702 1167.5721 1180.5787 1236.3204 1276.3386 1322.2743 1374.5287 1406.8213 1413.3483 1419.6562 1438.8402 1483.4993 1540.5536 1603.7891 1781.2050 3110.8976 3125.5240 3136.8567 3173.0944 3193.8771 3232.3675 3276.6176 3284.2402 Zero-point correction (Hartree): 0.138718 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93647511 Electronic state : 2-A Cartesian coordinates (Angs): O -2.785283 -0.189636 -0.744937 C -2.748906 -1.256741 0.190064 C -2.122227 0.037582 0.480860 C -0.623061 0.206001 0.415495 C 0.079664 -0.451434 -0.794809 O 1.276598 -1.087798 -0.369482 N 2.324456 -0.216358 -0.100650 O 2.216310 0.914844 -0.481832 O 3.232808 -0.741152 0.452937 H -3.695865 -1.490896 0.659141 H -2.136211 -2.105214 -0.089177 H -2.616256 0.705818 1.176907 C -0.739978 2.168752 -0.263388 H -0.518984 -1.268423 -1.189702 H 0.280277 0.245765 -1.602512 H -1.179971 2.650742 0.597117 H -1.381176 2.023842 -1.123560 H 0.307043 2.360476 -0.441356 O 0.009192 0.374671 1.461858 Rotational constants (GHz): 2.2736700 0.6926500 0.6281700 Vibrational harmonic frequencies (cm-1): i530.5770 62.4240 73.4646 106.0666 121.0515 179.6975 204.9878 221.6332 237.5525 291.2616 340.3823 395.8938 494.5108 504.6448 533.9600 632.4448 653.5941 674.3712 700.3733 796.3728 818.3066 910.6321 928.5048 941.2403 958.7555 996.5628 1048.4268 1104.8674 1117.6767 1158.3365 1179.4865 1209.8331 1284.6152 1299.6638 1374.7109 1410.3326 1417.2296 1431.2111 1443.8117 1477.8010 1541.3320 1593.4155 1775.0382 3106.0801 3130.2653 3138.7156 3171.4455 3177.9370 3230.5687 3265.6850 3290.0399 Zero-point correction (Hartree): 0.139326 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93655827 Electronic state : 2-A Cartesian coordinates (Angs): O -1.949018 1.297997 0.956770 C -1.259464 2.033708 -0.039330 C -1.895489 0.743291 -0.341047 C -1.075826 -0.508535 -0.528534 C 0.207851 -0.640150 0.296642 O 1.193182 0.078643 -0.465020 N 2.469849 0.013197 0.069360 O 2.615667 -0.631618 1.068644 O 3.270766 0.628871 -0.557949 H -1.750012 2.941637 -0.366467 H -0.184858 2.082935 0.079594 H -2.828666 0.731569 -0.892864 C -2.242569 -1.688878 0.773489 H 0.115695 -0.198818 1.287104 H 0.491909 -1.686588 0.362735 H -3.184412 -1.634405 0.248580 H -2.149489 -1.106843 1.680022 H -1.718312 -2.630916 0.714983 O -1.191574 -1.152339 -1.573260 Rotational constants (GHz): 1.7608400 0.6854500 0.6125200 Vibrational harmonic frequencies (cm-1): i494.4135 50.2560 51.4719 95.4329 125.1395 156.4989 175.6640 188.0496 228.0220 232.0304 305.1826 311.0335 479.8264 509.4628 542.4052 613.6302 628.9103 647.7666 734.9420 815.8579 820.4675 925.1288 942.0912 951.5914 968.7876 1008.5502 1042.8308 1075.5079 1109.2814 1166.7795 1179.8635 1234.1607 1278.6213 1299.8127 1370.3488 1412.2062 1419.7230 1421.7245 1438.4217 1503.4040 1538.6176 1595.7685 1764.8977 3108.8222 3113.1064 3142.5636 3172.2715 3177.9143 3239.0380 3278.9760 3283.9996 Zero-point correction (Hartree): 0.138688 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06380983 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95346246 T1 diagnostic: 0.024130 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92164514 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92737657 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.93892763 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93994846 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.71085238 E(UHF/Aug-CC-pVTZ) (Hartree): -622.69066444 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93868158 Electronic state : 2-A Cartesian coordinates (Angs): O -2.795626 -0.236090 -0.687953 C -2.575154 -1.418176 0.063500 C -2.079710 -0.113712 0.524530 C -0.623416 0.253505 0.415395 C 0.090707 -0.190771 -0.869516 O 1.405376 0.337375 -0.892930 N 2.312707 -0.337993 -0.068430 O 2.005002 -1.424960 0.319141 O 3.316859 0.272445 0.097052 H -3.454573 -1.834779 0.537749 H -1.892692 -2.131540 -0.380654 H -2.598119 0.381140 1.338217 C -0.946640 2.239974 -0.133744 H 0.118978 -1.278663 -0.915080 H -0.386403 0.190911 -1.766636 H -1.307774 2.649747 0.797536 H -1.672430 2.097432 -0.923467 H 0.061493 2.505932 -0.416517 O 0.036870 0.446337 1.440550 Rotational constants (GHz): 2.1746100 0.6988600 0.6319800 Vibrational harmonic frequencies (cm-1): i533.3866 32.8378 69.8056 88.7764 122.5340 179.3408 186.2456 196.6770 222.4838 301.7898 329.0805 400.6269 478.9657 521.7115 524.6140 625.8864 651.1960 671.1364 690.5227 804.7518 815.2163 911.9535 918.5915 941.8449 975.1904 983.2798 1039.1813 1104.4477 1118.7475 1162.2929 1177.6379 1220.3831 1280.0388 1296.3406 1375.3787 1409.7358 1414.1190 1428.2096 1441.7552 1479.4782 1539.3030 1598.1193 1782.2648 3106.3278 3110.2548 3139.3755 3170.7746 3177.4550 3231.9716 3270.5851 3281.2029 Zero-point correction (Hartree): 0.138969 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93606481 Electronic state : 2-A Cartesian coordinates (Angs): O 2.477609 -0.775325 0.973886 C 2.592585 -1.470694 -0.253844 C 2.325705 -0.024614 -0.211987 C 0.958397 0.531879 -0.531244 C -0.209928 -0.399345 -0.201619 O -1.372086 0.416446 -0.082060 N -2.547670 -0.299927 0.056464 O -2.469829 -1.496340 0.052818 O -3.506224 0.394421 0.167327 H 3.589071 -1.811008 -0.504999 H 1.786221 -2.162245 -0.468480 H 3.128566 0.665716 -0.445191 C 0.872967 1.772161 1.171648 H -0.332584 -1.090347 -1.036649 H -0.038926 -0.960169 0.715721 H 1.745961 2.380325 0.987667 H 0.954353 1.017129 1.941718 H -0.086479 2.239809 1.016263 O 0.851674 1.381294 -1.416850 Rotational constants (GHz): 2.0097300 0.6336000 0.5644700 Vibrational harmonic frequencies (cm-1): i496.4080 52.5554 57.7982 106.3729 109.2624 130.9267 182.1180 196.9072 222.6075 236.1907 302.0001 325.9753 485.7871 504.6921 526.3701 614.6599 638.0736 660.7573 731.7003 820.2434 850.6648 919.4813 945.3963 962.7797 973.7645 991.3911 1034.2419 1108.4071 1123.6829 1167.1192 1181.4794 1219.4991 1275.7468 1283.2686 1371.6065 1410.6032 1420.9801 1424.5014 1437.0763 1511.5440 1540.6346 1602.8841 1764.2676 3082.5830 3113.9202 3133.9000 3146.7929 3173.5650 3226.8270 3275.4383 3294.8737 Zero-point correction (Hartree): 0.138681 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93398114 Electronic state : 2-A Cartesian coordinates (Angs): O 1.285919 -1.871179 -0.267654 C 2.255202 -1.392475 0.648028 C 0.988916 -0.687962 0.448252 C 0.978514 0.555544 -0.420429 C -0.376355 1.042489 -0.937777 O -1.431555 0.949047 0.020731 N -2.128629 -0.259828 0.034047 O -1.832826 -1.083578 -0.778318 O -2.949757 -0.299420 0.893546 H 2.383018 -1.995529 1.538249 H 3.144846 -0.976930 0.192148 H 0.202411 -0.787136 1.189174 C 1.183641 1.897529 1.196933 H -0.314454 2.097947 -1.188030 H -0.622310 0.471637 -1.830976 H 2.100338 1.522339 1.625680 H 0.262738 1.705004 1.729964 H 1.253953 2.824792 0.648275 O 1.967013 0.863368 -1.087412 Rotational constants (GHz): 1.6300500 0.8470200 0.7036400 Vibrational harmonic frequencies (cm-1): i492.3881 44.0847 62.4810 66.6190 90.9520 142.0460 174.6096 192.8852 221.7916 282.4869 317.2834 387.3288 437.2269 510.0898 580.9723 608.9624 635.2168 676.2663 691.0388 764.0513 814.9841 905.6222 927.1401 938.1893 968.5713 1021.6848 1044.6445 1083.7808 1119.7542 1167.0870 1179.0225 1193.9088 1288.5487 1304.0908 1356.2465 1405.3210 1421.9995 1435.5324 1441.4776 1468.9011 1526.8809 1595.7802 1773.8830 3113.2626 3116.4994 3136.2918 3157.6161 3176.4738 3236.5242 3278.0897 3285.9392 Zero-point correction (Hartree): 0.138445 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtcpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93141047 Electronic state : 2-A Cartesian coordinates (Angs): O -1.395446 -1.861942 0.276801 C -2.313665 -1.329973 -0.663570 C -1.017924 -0.694797 -0.429601 C -0.966120 0.545317 0.443986 C 0.391855 0.895950 1.085294 O 1.351983 -0.162686 1.001851 N 2.130070 -0.179263 -0.138096 O 2.924738 -1.060560 -0.151125 O 1.923513 0.666318 -0.968373 H -2.449458 -1.925125 -1.557835 H -3.192190 -0.868759 -0.231093 H -0.218093 -0.833276 -1.148734 C -1.027979 1.889130 -1.185430 H 0.814594 1.819901 0.702139 H 0.214269 0.988603 2.153501 H -1.973190 1.599953 -1.618855 H -0.124929 1.612466 -1.710054 H -1.018792 2.820761 -0.639191 O -1.974752 0.944690 1.029937 Rotational constants (GHz): 1.6479300 0.8257300 0.7138800 Vibrational harmonic frequencies (cm-1): i511.8269 44.9770 55.9502 80.9280 114.4040 170.4498 176.7402 197.0185 231.7260 272.6265 333.7983 343.8428 432.7916 525.5381 568.4666 613.7754 641.2690 678.9631 709.7475 760.7589 818.8787 921.5886 928.1667 950.2313 976.0847 1023.8430 1039.6620 1086.6677 1117.0066 1158.9919 1176.2201 1190.8986 1298.3407 1303.3328 1360.6239 1404.2401 1425.5196 1437.2255 1440.1035 1471.4003 1528.1472 1583.3206 1761.9424 3117.1835 3125.0357 3137.4730 3169.4483 3183.6916 3237.5299 3282.5407 3289.1564 Zero-point correction (Hartree): 0.138736 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93487612 Electronic state : 2-A Cartesian coordinates (Angs): O 2.187625 -1.623540 -0.434904 C 3.007285 -0.855628 0.429358 C 1.559349 -0.657066 0.391865 C 1.006632 0.516699 -0.392032 C -0.466961 0.441042 -0.784525 O -1.217153 -0.030965 0.339461 N -2.552941 -0.288086 0.065441 O -3.151360 -0.691309 1.010751 O -2.934541 -0.075999 -1.048332 H 3.438235 -1.402797 1.258271 H 3.633721 -0.127186 -0.069337 H 0.931802 -1.066939 1.173738 C 0.850185 1.806910 1.286782 H -0.820571 1.417083 -1.107564 H -0.551631 -0.268650 -1.608706 H 0.386316 2.655524 0.806368 H 1.900241 1.898475 1.518249 H 0.236167 1.215451 1.950727 O 1.737602 1.194800 -1.113041 Rotational constants (GHz): 1.9808900 0.6066200 0.5753800 Vibrational harmonic frequencies (cm-1): i474.8936 38.3072 50.2638 73.3509 121.0033 139.4746 172.4597 177.5572 228.9748 257.6340 278.5310 314.9158 410.7577 518.5318 581.0491 614.9448 628.0643 658.7991 760.8761 785.6735 818.6133 919.6108 930.2250 951.8287 963.3538 1019.8343 1044.2131 1104.4163 1117.6474 1168.3984 1172.7286 1198.9951 1254.8650 1303.6762 1350.8516 1414.9879 1423.1187 1433.7529 1443.0047 1499.0282 1526.1987 1604.3552 1769.6841 3089.1234 3115.3871 3137.7948 3160.1235 3181.4482 3237.7786 3280.5344 3288.4119 Zero-point correction (Hartree): 0.138365 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93225773 Electronic state : 2-A Cartesian coordinates (Angs): O 2.684504 -1.253227 0.177662 C 3.143138 -0.158208 -0.602813 C 2.107890 0.019282 0.411169 C 0.652575 0.093740 -0.018160 C -0.326474 -0.360339 1.083142 O -1.458705 -1.012616 0.529467 N -2.373389 -0.168812 -0.077734 O -3.201691 -0.747058 -0.698664 O -2.253322 1.009366 0.117506 H 4.153676 0.164758 -0.387313 H 2.836157 -0.181371 -1.640441 H 2.358428 0.455694 1.373056 C 0.608031 2.187221 0.121772 H 0.153108 -1.154504 1.655783 H -0.625307 0.440509 1.755305 H 1.401474 2.425264 -0.570846 H 0.819711 2.334547 1.172780 H -0.402293 2.369975 -0.205804 O 0.330190 -0.041886 -1.198351 Rotational constants (GHz): 2.3601700 0.6645000 0.6040700 Vibrational harmonic frequencies (cm-1): i518.0398 36.0310 56.3990 74.8057 107.6644 158.2848 174.7510 210.7968 233.2976 283.6408 316.8203 368.4766 404.8607 519.1822 597.9782 623.9460 643.6943 678.8717 710.0654 813.0317 834.9997 907.8461 921.4899 939.6124 965.7470 1030.3181 1043.8337 1072.1942 1120.5099 1140.3756 1170.4025 1187.0170 1299.1341 1303.7249 1371.8763 1407.5541 1424.4017 1437.7088 1441.5120 1473.2492 1528.7627 1599.0858 1773.1043 3097.4424 3114.1438 3139.7085 3150.1466 3153.8333 3240.7178 3269.4484 3303.2006 Zero-point correction (Hartree): 0.138685 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93003325 Electronic state : 2-A Cartesian coordinates (Angs): O -1.771708 -1.852059 -0.060338 C -2.917294 -1.066043 -0.317692 C -1.570856 -0.563348 -0.600678 C -0.935146 0.426319 0.354825 C 0.498266 0.846413 0.019022 O 1.256610 -0.352603 0.227666 N 2.606240 -0.217143 -0.060105 O 2.980482 0.857461 -0.439016 O 3.224977 -1.215725 0.113820 H -3.536732 -1.404253 -1.139100 H -3.419184 -0.694940 0.567830 H -1.203447 -0.548773 -1.622221 C -1.837030 2.149051 -0.493061 H 0.615444 1.171121 -1.013203 H 0.824528 1.623957 0.705707 H -2.842167 1.999643 -0.130835 H -1.664353 1.986994 -1.548219 H -1.258130 2.921177 -0.007727 O -1.338770 0.526766 1.512120 Rotational constants (GHz): 1.9219700 0.6390600 0.5398700 Vibrational harmonic frequencies (cm-1): i497.3636 47.4258 53.7962 63.5620 124.8861 147.0441 159.7428 177.5958 224.5722 246.1766 270.9155 325.1771 398.6637 535.1011 596.2897 598.2972 645.6782 665.4039 753.7402 791.6975 819.4958 931.4162 937.9387 954.0697 982.3105 1010.9466 1041.6181 1084.1716 1112.9242 1166.5507 1171.0655 1192.9184 1278.8444 1302.9955 1365.1809 1417.3760 1420.3607 1436.4822 1443.5563 1504.1438 1524.8596 1598.8254 1767.2349 3099.0692 3112.4078 3129.7382 3151.1521 3167.2377 3228.9551 3272.7454 3288.9344 Zero-point correction (Hartree): 0.138379 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93440122 Electronic state : 2-A Cartesian coordinates (Angs): O 2.494742 -1.406779 0.268929 C 3.090116 -0.415228 -0.548848 C 2.078928 -0.064763 0.448006 C 0.658030 0.199888 -0.002628 C -0.374713 0.183014 1.126374 O -1.639132 0.612621 0.655215 N -2.349175 -0.357924 -0.067034 O -3.258336 0.106721 -0.672514 O -1.999164 -1.492534 0.042070 H 4.131172 -0.207916 -0.335700 H 2.786564 -0.442481 -1.587698 H 2.382264 0.379798 1.390952 C 0.866282 2.291052 -0.185253 H -0.427755 -0.830970 1.525097 H -0.128145 0.871044 1.931450 H 1.502090 2.338438 -1.055868 H 1.314727 2.552121 0.764052 H -0.176132 2.535270 -0.327214 O 0.295338 -0.051731 -1.151417 Rotational constants (GHz): 2.1783600 0.6808700 0.6067800 Vibrational harmonic frequencies (cm-1): i515.6661 46.1339 61.1038 67.8656 116.9519 154.7642 170.0969 181.9115 239.6588 294.2648 333.8364 342.7746 426.9408 506.6622 589.9700 614.4970 635.6555 678.1543 704.2478 810.9533 828.2030 909.2162 919.5823 933.9519 967.7201 1024.6145 1040.9508 1075.4987 1122.0107 1134.5661 1170.7604 1187.1945 1288.9495 1302.6475 1368.2624 1407.1195 1421.1587 1438.1450 1445.2896 1475.7592 1526.9888 1606.7306 1786.6432 3094.9872 3110.5862 3137.1206 3148.6222 3157.3794 3238.2777 3271.2682 3288.5240 Zero-point correction (Hartree): 0.138524 TS.isoprene1NO3-34epoxy-2-O.CH3+C2H3OCCH3CH2ONO2.mtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93201866 Electronic state : 2-A Cartesian coordinates (Angs): O -2.791509 -1.375940 0.195743 C -3.437896 -0.121749 0.065457 C -2.113915 -0.351206 -0.511026 C -0.893520 0.178288 0.217934 C 0.407034 -0.478558 -0.241453 O 1.479925 0.321661 0.243710 N 2.732812 -0.223013 0.020653 O 2.782188 -1.282595 -0.537951 O 3.617271 0.461604 0.422950 H -4.300244 -0.115887 -0.589153 H -3.497968 0.454613 0.979780 H -2.012521 -0.529131 -1.576779 C -0.756170 1.973390 -0.902273 H 0.445068 -1.475155 0.202363 H 0.462335 -0.572233 -1.324972 H -1.687677 2.430718 -0.606104 H -0.693894 1.592692 -1.912982 H 0.146533 2.369481 -0.463362 O -0.990938 0.650895 1.347399 Rotational constants (GHz): 2.5303400 0.5452200 0.5038700 Vibrational harmonic frequencies (cm-1): i497.4282 43.7231 49.0903 64.9825 109.7626 136.7995 173.0932 177.4847 232.6331 265.5081 275.6853 307.4670 381.2803 517.0547 600.0222 613.8711 650.6456 661.9571 743.3579 819.5879 851.7657 920.8876 936.5267 960.8042 971.0334 1023.0792 1042.1091 1071.3663 1122.0620 1149.5686 1170.7762 1187.1973 1263.5754 1301.9476 1365.4266 1419.6521 1421.2538 1437.6871 1444.1299 1503.7878 1527.0529 1609.1526 1765.4389 3081.1393 3114.1765 3136.4103 3137.5613 3155.5574 3238.0048 3274.4488 3294.4177 Zero-point correction (Hartree): 0.138335 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------------------------------------- TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhctt 1.896e+43 0.00 0.00 1.896e+43 57.7 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mtppp 9.539e+42 0.03 0.03 9.090e+42 27.7 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mpmmt 9.007e+42 0.79 0.79 2.365e+42 7.2 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhpmt 6.526e+42 1.42 1.42 5.931e+41 1.8 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmptp 1.869e+43 2.22 2.22 4.367e+41 1.33 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhptt 2.892e+43 2.69 2.69 3.059e+41 0.931 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmppt 7.865e+42 2.07 2.07 2.384e+41 0.726 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmcmt 7.049e+42 2.02 2.02 2.338e+41 0.711 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmmmt 1.367e+43 2.50 2.50 2.016e+41 0.614 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mpmtt 1.491e+43 2.77 2.77 1.379e+41 0.42 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mcctt 1.287e+43 3.08 3.08 7.051e+40 0.215 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mpptt 4.862e+42 2.72 2.72 4.951e+40 0.151 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mccpt 6.025e+42 2.84 2.84 4.944e+40 0.15 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhmpt 6.001e+42 2.94 2.94 4.219e+40 0.128 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mcptt 1.954e+43 3.68 3.68 3.923e+40 0.119 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmctt 1.898e+43 3.93 3.93 2.480e+40 0.0755 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmmpt 4.263e+42 3.43 3.43 1.299e+40 0.0395 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmptt 2.504e+43 4.83 4.83 7.216e+39 0.022 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhmpm 3.215e+42 4.01 4.01 3.697e+39 0.0113 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mcpmt 7.394e+42 5.54 5.54 6.428e+38 0.00196 Total 3.286e+43 100 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mccpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93819957 Electronic state : 2-A Cartesian coordinates (Angs): O 1.527739 -1.545650 0.845378 C 1.863389 -1.718456 -0.556433 C 2.046969 -0.489879 0.189398 C 0.820160 1.173169 -0.070020 C -0.174703 0.657083 -1.112067 O -0.897218 -0.512124 -0.714611 N -2.079940 -0.290779 -0.020719 O -2.438193 0.841566 0.129161 O -2.595581 -1.299517 0.338826 H 2.703455 -2.378691 -0.729493 H 1.005933 -1.835471 -1.203874 H 2.938007 0.022035 0.530175 C 0.364050 1.221451 1.375678 H -0.865261 1.461516 -1.358056 H 0.363524 0.360808 -2.008495 H 1.214007 1.467494 2.008066 H -0.080428 0.283913 1.705039 H -0.380750 2.014087 1.463203 O 1.670991 1.963170 -0.501362 Rotational constants (GHz): 1.5609700 0.8955200 0.7027300 Vibrational harmonic frequencies (cm-1): i335.5610 48.3166 63.1491 85.3069 109.8282 160.4003 190.9948 253.8357 287.4220 303.2823 323.4210 382.9799 421.2570 445.4384 507.9596 681.4562 691.1280 779.9598 814.6294 850.9097 885.5929 898.6089 935.9116 1005.2547 1021.5090 1038.5871 1083.0728 1093.2035 1115.4380 1152.0163 1217.0000 1239.0112 1293.1442 1355.8219 1376.9191 1391.7899 1406.7803 1469.8876 1477.7691 1497.2189 1536.1663 1589.7013 1768.3925 3068.8002 3113.5520 3144.4594 3147.5759 3167.7038 3172.5036 3189.2446 3247.1016 Zero-point correction (Hartree): 0.140111 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mcctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93732463 Electronic state : 2-A Cartesian coordinates (Angs): O -1.411019 1.841251 0.565401 C -1.078875 1.934611 -0.844372 C -1.907493 0.901122 -0.260182 C -1.224545 -1.067349 -0.037996 C 0.218973 -0.957341 -0.526502 O 0.931207 -0.058573 0.331494 N 2.287742 0.028180 0.062119 O 2.712225 -0.631643 -0.843068 O 2.861478 0.775929 0.787877 H -1.531553 2.777664 -1.349911 H -0.041633 1.729394 -1.069827 H -2.966855 0.690525 -0.333019 C -1.439750 -1.122963 1.460842 H 0.667379 -1.950252 -0.472201 H 0.242001 -0.612874 -1.557978 H -2.507316 -1.123661 1.667276 H -0.948323 -0.303898 1.979528 H -1.017376 -2.064856 1.819482 O -2.008937 -1.610437 -0.825320 Rotational constants (GHz): 1.5763900 0.7829800 0.6470200 Vibrational harmonic frequencies (cm-1): i329.1081 42.8513 56.1587 71.1704 129.1831 162.2970 189.5418 199.1767 237.7700 264.0711 293.1898 318.5382 420.8113 425.9910 512.9704 644.5781 744.8469 819.8089 821.2419 853.1703 882.2083 913.8142 949.7006 1005.1251 1025.0016 1032.6403 1088.9672 1102.0697 1110.2015 1148.4209 1215.5369 1236.3805 1257.5986 1350.5112 1378.2127 1391.8378 1417.0399 1474.2749 1482.2131 1500.6852 1532.9705 1599.8867 1764.1609 3061.8699 3088.3604 3140.7799 3150.5387 3154.4548 3180.8234 3193.0201 3247.9465 Zero-point correction (Hartree): 0.139617 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mcpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93400502 Electronic state : 2-A Cartesian coordinates (Angs): O 1.423592 -1.620919 0.769279 C 1.683696 -1.776916 -0.649692 C 1.963307 -0.576490 0.111399 C 0.864728 1.174181 -0.026616 C -0.260062 0.928824 -1.051835 O -1.565922 0.881158 -0.466136 N -1.989704 -0.361045 -0.034898 O -1.290737 -1.305452 -0.277017 O -3.032374 -0.326554 0.534794 H 2.483642 -2.469515 -0.878192 H 0.791053 -1.841267 -1.254253 H 2.899493 -0.129072 0.418934 C 0.465135 1.169931 1.438622 H -0.301780 1.816179 -1.678758 H -0.088839 0.060079 -1.678725 H 1.357229 1.294473 2.047569 H -0.052610 0.256051 1.725858 H -0.200122 2.017867 1.610121 O 1.807821 1.872435 -0.435862 Rotational constants (GHz): 1.5397100 0.9258800 0.7134300 Vibrational harmonic frequencies (cm-1): i361.9500 27.2415 71.9825 97.6934 118.4042 164.9415 198.3393 263.0735 277.8449 294.3736 319.6535 372.9081 428.9886 449.3695 510.6321 680.5279 691.5967 769.7107 817.9553 852.8870 891.7176 918.3943 949.9776 994.8718 1012.5760 1038.6922 1087.3235 1096.2519 1119.8534 1158.3250 1218.2128 1224.0337 1298.1498 1352.2126 1379.1975 1392.7475 1406.6358 1469.9133 1474.8998 1488.4687 1531.0328 1567.3694 1764.1472 3066.6445 3129.6953 3140.6199 3153.3256 3170.4923 3189.7583 3193.6000 3257.0042 Zero-point correction (Hartree): 0.140208 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mcptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93638001 Electronic state : 2-A Cartesian coordinates (Angs): O 2.417299 -1.124006 0.978288 C 2.473500 -1.604329 -0.394313 C 2.496431 -0.211374 -0.012400 C 0.778105 1.020123 -0.292179 C -0.239579 -0.124426 -0.309346 O -1.492837 0.513964 -0.020702 N -2.565828 -0.358485 0.042165 O -2.343358 -1.519335 -0.157592 O -3.594992 0.181665 0.292913 H 3.391767 -2.120033 -0.642549 H 1.554836 -2.051077 -0.751144 H 3.266588 0.547796 -0.057455 C 0.912834 1.753148 1.026632 H -0.270703 -0.571525 -1.300301 H -0.035534 -0.871396 0.457662 H 1.785659 2.400675 0.997705 H 0.974523 1.065264 1.868742 H 0.024143 2.373158 1.154782 O 1.106610 1.539922 -1.359528 Rotational constants (GHz): 1.8213300 0.6307200 0.5398800 Vibrational harmonic frequencies (cm-1): i333.4868 47.1376 58.5923 73.6819 93.6742 151.9825 167.4302 200.1872 217.1899 256.2362 279.7660 306.1585 412.0515 460.6595 546.5880 633.1868 744.6943 819.3704 827.3250 851.9721 871.8403 939.3895 954.4080 985.8633 1007.9498 1070.4660 1080.8283 1088.8889 1103.9969 1144.2135 1208.1270 1226.9839 1286.7949 1365.3687 1384.1406 1394.0043 1418.2420 1476.0745 1481.0314 1514.1682 1541.4088 1620.0173 1764.0407 3068.5121 3088.2583 3139.8447 3145.7391 3163.7601 3169.9586 3192.6640 3241.0914 Zero-point correction (Hartree): 0.139620 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06644979 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95546019 T1 diagnostic: 0.025264 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92537222 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92844187 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94042890 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93930604 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70673897 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68913920 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94211908 Electronic state : 2-A Cartesian coordinates (Angs): O 1.430819 -1.795437 -0.326967 C 2.755970 -1.339013 0.068358 C 1.514808 -0.852058 0.622996 C 1.016610 1.050905 -0.170928 C -0.345519 0.625357 -0.718228 O -1.126495 0.111554 0.369191 N -2.421741 -0.236797 0.028083 O -2.758544 -0.060465 -1.106638 O -3.042462 -0.677796 0.943243 H 3.337567 -2.091069 0.584019 H 3.246794 -0.722005 -0.672575 H 1.012535 -0.934345 1.579426 C 1.042987 1.814526 1.137053 H -0.837739 1.501790 -1.141834 H -0.210795 -0.131214 -1.486807 H 2.065585 1.856754 1.504611 H 0.383270 1.387194 1.887989 H 0.711237 2.834586 0.930687 O 1.913506 1.191841 -1.006029 Rotational constants (GHz): 1.7673400 0.6911800 0.6094300 Vibrational harmonic frequencies (cm-1): i361.6221 36.7091 53.6177 80.6990 120.3568 152.5060 170.3038 198.8778 236.7685 240.5271 257.9637 303.5329 414.1960 468.3979 514.7542 646.9164 747.1125 818.6375 826.0961 838.9377 864.6956 912.9507 955.0951 1011.9553 1022.9854 1039.8675 1076.2019 1101.0782 1105.8839 1152.0057 1218.1425 1235.2503 1263.8169 1351.3599 1390.2930 1396.0766 1417.1238 1477.8012 1481.1226 1497.8444 1527.5916 1621.6216 1764.1866 3065.9413 3088.2328 3141.4477 3145.5080 3166.5293 3177.4289 3182.8362 3252.8497 Zero-point correction (Hartree): 0.139498 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93642406 Electronic state : 2-A Cartesian coordinates (Angs): O -1.558603 -1.595465 -0.847754 C -1.588210 -1.827114 0.591443 C -2.013516 -0.609883 -0.055264 C -0.719681 1.024299 0.231273 C 0.214453 0.881099 -0.991647 O 1.575865 0.890967 -0.573309 N 2.016070 -0.298486 -0.017912 O 1.328472 -1.269090 -0.166509 O 3.073218 -0.199894 0.514410 H -2.311323 -2.572495 0.893902 H -0.614013 -1.835278 1.059649 H -2.986766 -0.155091 -0.202667 C -1.795153 2.088906 0.091397 H 0.001790 -0.002747 -1.587935 H 0.144095 1.770812 -1.615381 H -2.528171 1.984988 0.887918 H -2.287196 2.053955 -0.880266 H -1.307409 3.060319 0.193962 O -0.270310 0.728618 1.344788 Rotational constants (GHz): 1.6051800 0.9299000 0.7147400 Vibrational harmonic frequencies (cm-1): i369.9320 69.4425 73.4162 89.6624 126.1253 178.9218 219.2957 234.2585 269.7812 282.1696 313.5406 331.5377 399.4574 465.6473 561.5610 680.3203 704.4607 806.3160 818.0525 837.7433 883.1486 901.1906 939.5159 1003.4571 1014.7814 1040.6218 1086.7847 1107.0846 1116.9254 1151.7124 1190.3143 1214.2101 1309.7738 1375.3127 1388.6363 1397.9700 1409.0753 1477.4868 1479.3518 1487.7971 1530.4183 1592.5797 1768.2051 3060.6501 3107.1837 3131.9256 3150.3730 3163.6357 3165.7249 3167.4087 3261.4963 Zero-point correction (Hartree): 0.140190 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93752077 Electronic state : 2-A Cartesian coordinates (Angs): O -0.010201 1.807985 -0.084306 C -1.422752 2.129838 -0.197946 C -0.875024 1.083487 0.636980 C -1.281704 -0.817762 -0.224521 C 0.028606 -1.516258 0.160509 O 1.137908 -1.033197 -0.587301 N 1.990240 -0.164486 0.079958 O 1.792695 0.043397 1.245822 O 2.850968 0.256643 -0.618494 H -1.681156 3.094256 0.217786 H -1.864111 1.835160 -1.140839 H -0.759043 0.932255 1.704565 C -2.446900 -1.161030 0.686788 H 0.229896 -1.471688 1.226122 H -0.070926 -2.561798 -0.139001 H -3.280283 -0.496871 0.470890 H -2.185884 -1.105318 1.742748 H -2.760725 -2.183697 0.466144 O -1.467973 -0.474897 -1.390593 Rotational constants (GHz): 1.6181500 0.9445100 0.7537500 Vibrational harmonic frequencies (cm-1): i371.4107 55.1533 77.7686 94.3526 125.9077 143.2498 177.5749 190.3611 226.5297 263.8161 283.9393 355.0214 400.3281 459.6301 556.7765 682.0252 687.4054 807.0925 821.7222 838.6646 870.4100 911.3352 948.8086 971.2478 1012.9288 1040.4954 1071.5310 1103.0453 1111.4414 1151.4021 1192.1315 1218.9553 1301.6519 1367.0634 1389.2560 1396.8857 1411.4823 1471.8438 1478.8727 1482.3901 1525.7173 1638.6658 1769.9574 3061.3752 3082.2746 3130.8232 3145.6827 3166.1671 3169.4341 3173.3349 3253.7535 Zero-point correction (Hartree): 0.139578 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94030485 Electronic state : 2-A Cartesian coordinates (Angs): O 1.805902 -1.505797 -0.523362 C 2.883233 -0.889536 0.239174 C 1.477643 -0.772167 0.550938 C 0.676808 1.093370 -0.037695 C -0.324964 0.625182 -1.109049 O -1.692084 0.626469 -0.675778 N -2.103478 -0.497978 0.004972 O -1.302965 -1.379839 0.163193 O -3.236252 -0.443422 0.363017 H 3.508492 -1.602150 0.760001 H 3.356095 -0.055879 -0.261706 H 0.842988 -1.149123 1.343281 C 0.128080 1.488664 1.319671 H -0.320816 1.380767 -1.891090 H -0.049184 -0.336666 -1.532806 H 0.962393 1.667104 1.993636 H -0.541000 0.743230 1.746244 H -0.432934 2.417644 1.201915 O 1.719588 1.596070 -0.473634 Rotational constants (GHz): 1.8556700 0.7955300 0.6664100 Vibrational harmonic frequencies (cm-1): i390.7554 48.1707 60.6378 80.2738 142.7881 155.8109 209.1711 228.9074 256.4160 270.3595 286.6185 353.1351 435.5476 475.0822 507.0738 679.1906 705.3247 774.3788 821.6803 842.4748 878.3251 921.4150 949.8224 1001.8016 1015.5568 1034.5371 1072.3697 1096.4878 1108.2904 1151.7892 1215.3004 1231.9701 1295.3760 1356.2337 1390.7104 1395.3125 1406.1810 1471.1053 1476.1191 1485.8234 1527.6770 1597.3508 1756.9715 3066.9984 3118.7880 3138.7765 3147.8494 3169.6121 3176.9251 3185.8634 3255.0426 Zero-point correction (Hartree): 0.139947 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mhptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93777135 Electronic state : 2-A Cartesian coordinates (Angs): O 2.369202 -1.573575 0.012034 C 3.371515 -0.556029 -0.271324 C 2.280487 -0.401666 0.661399 C 0.739636 0.829480 -0.162323 C -0.327186 -0.253850 0.037405 O -1.561921 0.451313 -0.172150 N -2.692111 -0.331712 -0.016490 O -2.528094 -1.483977 0.268885 O -3.705165 0.266990 -0.191321 H 4.362989 -0.817688 0.072191 H 3.264029 -0.090757 -1.242329 H 2.205323 -0.332372 1.741156 C 0.783544 1.928797 0.879311 H -0.203275 -1.034559 -0.708288 H -0.323665 -0.677105 1.040809 H 1.734976 2.452042 0.819324 H 0.620588 1.552218 1.888004 H -0.014741 2.635691 0.648278 O 1.189801 1.008513 -1.293764 Rotational constants (GHz): 2.2009400 0.5732800 0.5049900 Vibrational harmonic frequencies (cm-1): i364.9913 45.4015 47.5231 66.2495 100.3729 152.7422 159.0476 197.1962 221.9033 236.6756 244.8226 287.8471 401.4646 497.8320 556.2382 631.0900 746.2592 819.8047 829.1508 841.2020 862.5313 937.6617 955.8478 998.8606 1011.0754 1063.9926 1072.0719 1084.1982 1101.4249 1150.8419 1215.4664 1222.7467 1276.9951 1366.7977 1393.3475 1396.5674 1420.9596 1476.5058 1481.3245 1503.1122 1525.9736 1629.2701 1762.4767 3069.2880 3098.4943 3139.8756 3145.9409 3164.9677 3167.3121 3174.7203 3254.8830 Zero-point correction (Hartree): 0.139443 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmcmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93891540 Electronic state : 2-A Cartesian coordinates (Angs): O -1.510620 2.025075 -0.153393 C -0.119486 1.981130 0.254337 C -0.741652 1.054318 -0.673698 C -1.332939 -0.882715 -0.041554 C 0.015911 -1.585184 -0.231253 O 1.054289 -1.046926 0.597316 N 1.939380 -0.179445 -0.020909 O 1.935114 -0.113645 -1.215637 O 2.625985 0.405131 0.758085 H 0.481643 2.802824 -0.113727 H 0.040015 1.680644 1.281231 H -0.641309 0.899169 -1.740622 C -1.736282 -0.542743 1.377221 H -0.095643 -2.615135 0.110375 H 0.302373 -1.583713 -1.277155 H -2.538635 0.189582 1.361234 H -0.902622 -0.187764 1.978096 H -2.112617 -1.461914 1.830700 O -2.182541 -1.096688 -0.910631 Rotational constants (GHz): 1.5342500 0.9583200 0.7627800 Vibrational harmonic frequencies (cm-1): i352.5949 57.8319 69.5928 88.2367 108.9633 128.2131 185.9715 215.7163 224.5072 260.8406 309.4497 392.0349 422.8610 443.9000 495.7262 673.2247 689.9270 788.8951 816.6909 844.0142 870.3020 885.6300 932.5993 998.6551 1016.4643 1034.2079 1071.1088 1094.1661 1107.2294 1143.3630 1217.2727 1238.9175 1285.9116 1351.2622 1375.2843 1390.3914 1406.6950 1471.7971 1476.2041 1482.8207 1535.9931 1606.1211 1757.8093 3071.4151 3096.9910 3142.7649 3146.5076 3185.6973 3191.3300 3192.5312 3243.1234 Zero-point correction (Hartree): 0.139509 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmctt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93565845 Electronic state : 2-A Cartesian coordinates (Angs): O 2.734710 1.257968 0.150030 C 1.661611 1.807506 -0.654814 C 1.469654 0.960669 0.503644 C 0.941845 -1.077664 0.204595 C -0.396027 -0.801314 -0.489545 O -1.178647 -0.020873 0.411944 N -2.470241 0.213525 -0.017844 O -3.101453 0.881292 0.737551 O -2.798086 -0.260509 -1.069700 H 1.552030 2.881561 -0.579232 H 1.582821 1.380661 -1.647119 H 1.076759 1.136524 1.495755 C 2.059290 -1.471878 -0.738358 H -0.272533 -0.272519 -1.433132 H -0.885425 -1.758247 -0.678050 H 2.987889 -1.540288 -0.179542 H 2.179144 -0.778157 -1.568753 H 1.820790 -2.455626 -1.148867 O 0.947472 -1.431940 1.384015 Rotational constants (GHz): 1.7778300 0.6676900 0.5870000 Vibrational harmonic frequencies (cm-1): i354.7695 42.1103 50.4911 84.2958 111.3659 161.6528 180.7535 188.1997 203.8632 237.9052 290.8137 304.0223 379.6518 437.9401 560.2338 640.1589 742.7665 820.7296 847.7909 855.8689 880.2131 937.4367 946.3319 979.2376 1000.6866 1041.5333 1078.0615 1103.0339 1114.0543 1144.5925 1199.9398 1214.9956 1263.5827 1364.0269 1377.1594 1396.3713 1419.6015 1467.7737 1476.8244 1503.4363 1535.7007 1615.1447 1760.5644 3065.7548 3082.1627 3135.8132 3137.7400 3142.3435 3182.4589 3207.2574 3232.9240 Zero-point correction (Hartree): 0.139304 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93812107 Electronic state : 2-A Cartesian coordinates (Angs): O 2.826969 -0.767086 -0.787713 C 2.897813 -0.913361 0.651923 C 1.669624 -0.917381 -0.118529 C 0.449700 0.809893 -0.170876 C -0.382952 0.433292 1.060340 O -1.241540 -0.656290 0.768365 N -2.368460 -0.313396 0.011694 O -2.677391 0.838815 -0.026823 O -2.902622 -1.261690 -0.462439 H 3.345636 -1.841354 0.983898 H 3.193548 -0.013892 1.176096 H 0.946178 -1.685083 -0.363125 C 1.493468 1.880395 0.064095 H 0.233062 0.083741 1.885947 H -0.954080 1.304639 1.383816 H 2.310616 1.758985 -0.643899 H 1.873711 1.873969 1.085014 H 1.020621 2.845739 -0.120275 O -0.024916 0.610002 -1.290270 Rotational constants (GHz): 2.1626200 0.6683200 0.6059800 Vibrational harmonic frequencies (cm-1): i376.1031 43.9680 51.1191 76.0228 111.2894 144.6996 178.0810 218.0547 222.3571 266.5802 319.3741 367.7616 403.5137 445.7802 557.4440 675.5580 686.1025 810.4377 811.4280 850.3276 871.0315 910.5500 940.0398 976.2000 1003.4738 1038.1490 1077.6185 1104.5269 1113.0573 1144.4926 1196.9732 1218.1098 1288.5327 1367.3396 1377.2992 1392.0607 1405.2613 1471.7576 1478.4383 1486.9065 1536.3124 1620.3039 1783.2718 3068.7493 3090.6838 3138.2286 3141.2540 3151.4025 3165.4539 3191.1843 3235.6490 Zero-point correction (Hartree): 0.139479 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93711096 Electronic state : 2-A Cartesian coordinates (Angs): O 2.758964 -0.861128 -0.468444 C 2.119994 -1.427398 0.702223 C 1.410620 -0.874774 -0.431350 C 0.509239 0.998402 -0.197878 C -0.395002 0.767385 1.032356 O -1.767532 0.699229 0.670616 N -2.126817 -0.458174 0.008321 O -3.217421 -0.415796 -0.456400 O -1.337330 -1.364100 0.010578 H 2.245415 -2.496952 0.809096 H 2.231256 -0.833787 1.601784 H 0.811322 -1.321448 -1.211476 C 1.779734 1.765632 0.114484 H -0.105960 -0.096904 1.625470 H -0.358364 1.658551 1.659117 H 2.447044 1.742224 -0.741137 H 2.296517 1.375687 0.991606 H 1.493012 2.799215 0.317917 O -0.026685 1.067439 -1.310054 Rotational constants (GHz): 1.9257800 0.7792900 0.6635000 Vibrational harmonic frequencies (cm-1): i362.8469 51.3789 76.1774 83.4051 142.4861 168.2202 221.9701 245.4882 251.8756 281.1126 312.4940 349.9033 395.2156 436.6488 559.6937 677.6259 713.5975 810.9532 824.1862 851.8785 872.7469 903.3503 945.8923 984.4018 1002.2172 1027.1360 1081.8684 1103.5642 1122.8550 1151.2051 1186.8462 1211.5517 1297.0769 1368.4799 1376.4457 1394.1297 1405.5935 1465.9655 1476.5455 1481.1047 1536.8077 1594.6468 1767.4616 3064.6368 3100.3150 3131.2079 3135.4998 3156.0329 3184.9321 3217.4580 3231.8251 Zero-point correction (Hartree): 0.139957 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93907769 Electronic state : 2-A Cartesian coordinates (Angs): O 2.563485 -1.064986 0.571148 C 1.592181 -1.814115 -0.203484 C 1.990988 -0.448172 -0.478573 C 0.712278 1.144605 0.022013 C -0.354551 0.862049 -1.042927 O -1.047582 -0.376801 -0.861197 N -2.132554 -0.337537 0.002042 O -2.510226 0.730771 0.385031 O -2.558600 -1.421705 0.250096 H 2.015451 -2.633683 -0.769893 H 0.654203 -2.001379 0.300689 H 2.574820 0.007966 -1.268352 C 0.420548 0.747351 1.453311 H -1.058914 1.691199 -1.060695 H 0.115194 0.771352 -2.018993 H 1.328993 0.854686 2.038492 H 0.045528 -0.270919 1.550621 H -0.339355 1.429435 1.837658 O 1.480834 2.078194 -0.235811 Rotational constants (GHz): 1.6682300 0.8292800 0.6726600 Vibrational harmonic frequencies (cm-1): i356.8257 47.8753 59.9834 86.8665 105.5624 148.2125 211.9978 223.1912 252.0715 276.4231 322.8817 385.1272 426.1897 447.2543 500.2035 680.2704 688.3204 777.6499 817.9672 842.6328 871.1049 900.5687 937.1250 1004.8106 1013.3468 1034.3606 1080.2731 1083.2818 1109.7222 1147.6368 1218.1004 1239.3473 1289.6438 1354.4943 1376.2884 1394.0389 1406.7025 1468.9091 1473.4722 1481.6549 1538.7430 1594.5783 1764.0790 3072.4834 3114.9297 3141.4719 3147.0604 3171.8070 3181.5481 3186.6500 3246.8287 Zero-point correction (Hartree): 0.139756 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93842383 Electronic state : 2-A Cartesian coordinates (Angs): O -2.621801 1.327800 -0.043170 C -1.326798 1.946483 -0.255139 C -1.724964 0.660186 -0.790994 C -1.027733 -1.128631 0.093900 C 0.427370 -1.030071 -0.369813 O 1.051047 0.076022 0.293695 N 2.398789 0.222611 0.018795 O 2.902822 -0.578281 -0.713989 O 2.886485 1.160874 0.566603 H -1.357009 2.832879 -0.875739 H -0.690899 1.979783 0.618482 H -1.951862 0.308534 -1.789587 C -1.329770 -0.801821 1.538722 H 0.933455 -1.956181 -0.094392 H 0.472775 -0.907240 -1.449811 H -2.404672 -0.834533 1.688975 H -0.933636 0.161243 1.850425 H -0.858710 -1.572239 2.153735 O -1.732252 -1.917341 -0.544852 Rotational constants (GHz): 1.7047300 0.7149300 0.5925100 Vibrational harmonic frequencies (cm-1): i353.3833 43.0662 53.3060 67.6643 127.5832 155.0277 173.6270 191.7896 212.5280 243.6020 297.0485 302.8967 418.6166 433.4681 509.8698 647.2662 746.5916 818.7006 820.6997 844.6452 871.9725 913.2801 953.3477 1001.5965 1020.2616 1030.1783 1079.5798 1103.4167 1109.8523 1144.8991 1216.7184 1239.1012 1256.2767 1349.8032 1377.9012 1396.6073 1417.5715 1470.3402 1472.2729 1498.9609 1539.5686 1601.6006 1762.4544 3067.7780 3088.7042 3146.5608 3148.7039 3152.6120 3188.2563 3190.9178 3247.4995 Zero-point correction (Hartree): 0.139348 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93430285 Electronic state : 2-A Cartesian coordinates (Angs): O -3.359243 0.324493 0.211948 C -2.590550 1.540649 0.374232 C -2.294209 0.501538 -0.591946 C -0.702934 -0.867880 -0.207521 C 0.381865 0.212622 -0.306995 O 1.586295 -0.481588 0.056014 N 2.717687 0.314877 0.050713 O 2.578836 1.466135 -0.255118 O 3.705270 -0.269880 0.361383 H -3.112056 2.441333 0.077043 H -2.018779 1.590050 1.292456 H -2.366076 0.448002 -1.670550 C -1.089945 -1.300578 1.188357 H 0.455840 0.572803 -1.330854 H 0.225949 1.039470 0.382503 H -1.979282 -1.921900 1.142527 H -1.259467 -0.457704 1.856806 H -0.262441 -1.888312 1.589743 O -0.877767 -1.607408 -1.178155 Rotational constants (GHz): 2.2268200 0.5511400 0.4975100 Vibrational harmonic frequencies (cm-1): i346.1672 45.2316 51.0141 75.2593 92.4539 148.7295 187.1378 191.3737 204.5393 225.3483 281.1019 298.1693 401.9325 465.9338 557.1111 626.6256 744.3722 819.7284 832.1484 846.5704 870.0768 933.0174 953.1994 987.2082 1009.4144 1063.8919 1069.4962 1083.8832 1104.5922 1147.7492 1217.4326 1221.6706 1279.5411 1363.9439 1378.8938 1397.5688 1420.1742 1469.2329 1476.7397 1501.3462 1536.2546 1608.4580 1762.9742 3071.3777 3100.3063 3137.2630 3139.5414 3167.2315 3183.4787 3194.2923 3233.4406 Zero-point correction (Hartree): 0.139375 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94106519 Electronic state : 2-A Cartesian coordinates (Angs): O 1.997607 -1.399796 0.774957 C 1.557067 -1.824051 -0.551751 C 2.073009 -0.514453 -0.238896 C 0.626402 1.041211 -0.214894 C -0.122820 0.606232 1.047779 O -0.926273 -0.531857 0.780482 N -2.075146 -0.259492 0.033625 O -2.480795 0.862880 0.030049 O -2.530334 -1.234484 -0.472022 H 2.196831 -2.573387 -0.998343 H 0.487138 -1.946821 -0.649030 H 2.991845 -0.002647 -0.501211 C 1.566677 2.211131 -0.009198 H 0.548686 0.281973 1.838006 H -0.732346 1.438539 1.401564 H 2.197158 2.334219 -0.886371 H 2.180857 2.093372 0.883057 H 0.961059 3.112251 0.105263 O 0.126393 0.798074 -1.316785 Rotational constants (GHz): 1.6203500 0.9088600 0.7080500 Vibrational harmonic frequencies (cm-1): i371.2422 37.7542 64.6411 81.3811 113.9119 166.2873 197.3145 228.6179 236.2780 257.2292 317.3450 357.3070 398.1885 454.9013 559.3843 675.2024 686.7830 811.9515 815.9663 837.1213 870.5299 914.0270 945.8724 971.5961 1002.5884 1042.7888 1085.6157 1106.0111 1112.4891 1146.9363 1198.2888 1210.3481 1292.5313 1372.4847 1389.1775 1393.2743 1407.8150 1467.0125 1477.3309 1486.5127 1532.5351 1616.3626 1777.8518 3063.6304 3095.8850 3133.6166 3150.1251 3166.8167 3168.3320 3170.8956 3256.9549 Zero-point correction (Hartree): 0.139706 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mpmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93781467 Electronic state : 2-A Cartesian coordinates (Angs): O 0.623536 1.702328 -1.020016 C 0.919504 2.157752 0.336211 C 1.660566 1.140500 -0.367253 C 1.346374 -0.847038 0.316398 C -0.051637 -1.031694 -0.273506 O -0.941232 -0.236989 0.505032 N -2.231912 -0.196436 0.019604 O -2.496257 -0.898717 -0.915069 O -2.933449 0.553432 0.621944 H 1.286356 3.174493 0.377983 H 0.199290 1.845029 1.079274 H 2.662431 1.111429 -0.780185 C 2.430114 -1.523899 -0.504123 H -0.093589 -0.728161 -1.317024 H -0.324370 -2.086673 -0.194371 H 3.405570 -1.205021 -0.145091 H 2.334955 -1.320269 -1.569781 H 2.346560 -2.601553 -0.350504 O 1.494484 -0.643547 1.522623 Rotational constants (GHz): 1.6075900 0.8132300 0.6710600 Vibrational harmonic frequencies (cm-1): i367.8942 31.0109 62.4934 70.8750 135.3835 176.3453 190.8253 218.8664 224.5387 233.5709 279.5851 310.6048 375.7374 443.9463 558.8005 646.3647 742.6354 820.3473 833.6458 865.6456 876.1170 936.7389 955.5104 985.7227 1002.6646 1042.8387 1086.8857 1105.8628 1120.4249 1148.3383 1199.3341 1209.6549 1269.0956 1369.3494 1389.9755 1393.0773 1424.6035 1476.1636 1485.9172 1498.5404 1531.0693 1618.5334 1759.3880 3064.6633 3075.5172 3135.2253 3150.8282 3151.1433 3168.8844 3172.1839 3257.6417 Zero-point correction (Hartree): 0.139613 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.93795217 Electronic state : 2-A Cartesian coordinates (Angs): O 0.142080 1.571106 0.853487 C -0.398018 2.234097 -0.326084 C -1.133579 1.306645 0.498947 C -1.562121 -0.642444 -0.220801 C -0.230153 -0.985765 -0.891522 O 0.811905 -1.187868 0.065477 N 1.941243 -0.388320 -0.059292 O 2.701622 -0.535714 0.840190 O 2.036968 0.315121 -1.023754 H -0.533421 3.300515 -0.203292 H 0.033674 1.900710 -1.260015 H -1.968420 1.442723 1.175097 C -1.805074 -1.245053 1.148644 H -0.368468 -1.936340 -1.409846 H 0.042124 -0.232032 -1.620566 H -2.755549 -0.885062 1.534297 H -0.996761 -1.033017 1.844706 H -1.867351 -2.329073 1.026039 O -2.492681 -0.352028 -0.976211 Rotational constants (GHz): 1.6028900 0.9217400 0.7602500 Vibrational harmonic frequencies (cm-1): i340.8657 62.5162 73.4890 92.4936 115.9788 157.4251 182.8165 229.7079 248.7434 273.6788 291.1480 352.4122 411.6271 431.5435 507.2136 659.3423 708.0126 794.0151 811.4786 849.4765 877.4482 884.3017 932.1944 990.3707 1022.1270 1039.1847 1084.8271 1094.2772 1108.0059 1142.0868 1207.0188 1243.3985 1271.4354 1346.8225 1386.0031 1392.3291 1410.0459 1476.3631 1478.1306 1483.8649 1541.9842 1618.5386 1771.2978 3063.2401 3088.2239 3139.0344 3149.5903 3177.3910 3184.9638 3198.9027 3247.0831 Zero-point correction (Hartree): 0.139660 TS.isoprene1NO3-34epoxy-2-O.C2H3O+CH3COCH2ONO2.mtppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.06668242 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.95513978 T1 diagnostic: 0.024880 E(MP2/Aug-CC-pVTZ) (Hartree): -624.92654362 E(MP3/Aug-CC-pVTZ) (Hartree): -624.92860949 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.94101593 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.93897016 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.70329386 E(UHF/Aug-CC-pVTZ) (Hartree): -622.68627827 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.94247760 Electronic state : 2-A Cartesian coordinates (Angs): O 2.300296 -1.343856 -0.481673 C 3.093187 -0.556432 0.450571 C 1.663708 -0.746095 0.536656 C 0.623960 0.960925 -0.115259 C -0.270860 0.204588 -1.101466 O -1.087599 -0.795815 -0.481907 N -2.310685 -0.357515 0.003483 O -2.630224 0.775418 -0.215061 O -2.900218 -1.204561 0.596312 H 3.769422 -1.147509 1.053106 H 3.446698 0.380601 0.041083 H 0.996810 -1.279414 1.204265 C 0.050812 1.342190 1.235985 H -0.890124 0.919381 -1.638723 H 0.353273 -0.342960 -1.802405 H 0.864042 1.658886 1.885045 H -0.505194 0.534976 1.710675 H -0.627753 2.183709 1.088240 O 1.543091 1.614300 -0.618243 Rotational constants (GHz): 2.0559900 0.7023100 0.6197400 Vibrational harmonic frequencies (cm-1): i369.4388 44.6229 64.6321 67.6661 107.4994 155.3936 199.3469 222.1012 256.9435 284.0526 299.6300 394.1459 440.3983 466.6156 507.5353 681.2906 691.6720 784.1679 818.1178 834.6221 868.9701 902.4475 938.2364 1011.4230 1019.2008 1042.1839 1078.3669 1080.5145 1106.4571 1153.1789 1219.1585 1238.6387 1293.2422 1354.8744 1390.6197 1394.4757 1406.0318 1471.7092 1477.3743 1495.7095 1526.5048 1612.4856 1764.0635 3068.4739 3117.5138 3140.9107 3145.1680 3164.6386 3175.3784 3178.5690 3253.0239 Zero-point correction (Hartree): 0.139902 ################################################################################# 5-NO3-isoprene-4-OH-3-oxy ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------------------------ isoprene5NO3-4-OH-3-oxy.hcpppm 3.458e+42 0.00 0.00 3.458e+42 20.9 isoprene5NO3-4-OH-3-oxy.hcpptt 1.482e+43 1.14 1.14 2.165e+42 13.1 isoprene5NO3-4-OH-3-oxy.hhtmtt 2.647e+43 1.67 1.67 1.574e+42 9.52 isoprene5NO3-4-OH-3-oxy.hhmttp 2.035e+43 1.58 1.58 1.400e+42 8.47 isoprene5NO3-4-OH-3-oxy.hcppmp 3.470e+42 0.89 0.89 7.782e+41 4.71 isoprene5NO3-4-OH-3-oxy.hhttpm 1.478e+43 2.08 2.08 4.414e+41 2.67 isoprene5NO3-4-OH-3-oxy.hhtppt 2.722e+43 2.45 2.45 4.310e+41 2.61 isoprene5NO3-4-OH-3-oxy.hctptt 2.260e+43 2.37 2.37 4.152e+41 2.51 isoprene5NO3-4-OH-3-oxy.lcmmtp 1.734e+43 2.22 2.22 4.090e+41 2.47 isoprene5NO3-4-OH-3-oxy.lcmttp 1.315e+43 2.13 2.13 3.595e+41 2.17 isoprene5NO3-4-OH-3-oxy.llpttp 1.751e+43 2.43 2.43 2.880e+41 1.74 isoprene5NO3-4-OH-3-oxy.lcpttp 2.643e+43 2.70 2.70 2.771e+41 1.68 isoprene5NO3-4-OH-3-oxy.clpmtp 2.324e+43 2.64 2.64 2.683e+41 1.62 isoprene5NO3-4-OH-3-oxy.lhtttp 1.940e+43 2.54 2.54 2.677e+41 1.62 isoprene5NO3-4-OH-3-oxy.lltttp 2.117e+43 2.60 2.60 2.615e+41 1.58 isoprene5NO3-4-OH-3-oxy.lhmttp 2.603e+43 2.79 2.79 2.354e+41 1.42 isoprene5NO3-4-OH-3-oxy.hhmtpt 6.206e+42 1.94 1.94 2.332e+41 1.41 isoprene5NO3-4-OH-3-oxy.cltptp 2.095e+43 2.70 2.70 2.211e+41 1.34 isoprene5NO3-4-OH-3-oxy.lcpptp 3.486e+43 3.07 3.07 1.962e+41 1.19 isoprene5NO3-4-OH-3-oxy.hhmppm 5.761e+42 2.07 2.07 1.752e+41 1.06 isoprene5NO3-4-OH-3-oxy.lltpmt 3.888e+43 3.42 3.42 1.206e+41 0.729 isoprene5NO3-4-OH-3-oxy.hctmpm 1.408e+43 2.82 2.82 1.206e+41 0.729 isoprene5NO3-4-OH-3-oxy.lctttp 2.500e+43 3.16 3.16 1.197e+41 0.724 isoprene5NO3-4-OH-3-oxy.lhttmm 1.550e+43 2.89 2.89 1.173e+41 0.709 isoprene5NO3-4-OH-3-oxy.hcmpmm 1.589e+43 2.92 2.92 1.140e+41 0.69 isoprene5NO3-4-OH-3-oxy.lcmtpm 3.706e+42 2.08 2.08 1.100e+41 0.665 isoprene5NO3-4-OH-3-oxy.hcmppm 1.331e+43 2.92 2.92 9.610e+40 0.581 isoprene5NO3-4-OH-3-oxy.chmmmm 1.413e+43 2.97 2.97 9.337e+40 0.565 isoprene5NO3-4-OH-3-oxy.hhmpmm 3.555e+42 2.17 2.17 9.169e+40 0.554 isoprene5NO3-4-OH-3-oxy.chmtmm 1.614e+43 3.07 3.07 9.031e+40 0.546 isoprene5NO3-4-OH-3-oxy.hctmmm 2.027e+43 3.21 3.21 8.927e+40 0.54 isoprene5NO3-4-OH-3-oxy.lctttt 3.002e+43 3.50 3.50 8.109e+40 0.49 isoprene5NO3-4-OH-3-oxy.hcppmm 1.526e+43 3.10 3.10 8.093e+40 0.489 isoprene5NO3-4-OH-3-oxy.lcmtmp 4.118e+42 2.45 2.45 6.595e+40 0.399 isoprene5NO3-4-OH-3-oxy.llptmm 1.549e+43 3.26 3.26 6.264e+40 0.379 isoprene5NO3-4-OH-3-oxy.lcmmmt 2.176e+43 3.57 3.57 5.262e+40 0.318 isoprene5NO3-4-OH-3-oxy.hlpttp 7.665e+42 3.00 3.00 4.797e+40 0.29 isoprene5NO3-4-OH-3-oxy.cltmmp 1.385e+43 3.46 3.46 4.040e+40 0.244 isoprene5NO3-4-OH-3-oxy.ccptmm 1.735e+43 3.61 3.61 3.887e+40 0.235 isoprene5NO3-4-OH-3-oxy.ccptpt 2.942e+43 4.05 4.05 3.145e+40 0.19 isoprene5NO3-4-OH-3-oxy.lcmmpm 3.655e+43 4.26 4.26 2.768e+40 0.167 isoprene5NO3-4-OH-3-oxy.hhmmtm 4.123e+43 4.39 4.39 2.500e+40 0.151 isoprene5NO3-4-OH-3-oxy.clpppm 1.347e+43 3.73 3.73 2.460e+40 0.149 isoprene5NO3-4-OH-3-oxy.hcpptm 1.495e+43 3.80 3.80 2.426e+40 0.147 isoprene5NO3-4-OH-3-oxy.lcpmtm 1.489e+43 3.81 3.81 2.406e+40 0.146 isoprene5NO3-4-OH-3-oxy.chmtpp 2.018e+43 4.00 4.00 2.368e+40 0.143 isoprene5NO3-4-OH-3-oxy.hcmmmp 1.372e+43 3.78 3.78 2.337e+40 0.141 isoprene5NO3-4-OH-3-oxy.llptmp 5.288e+42 3.22 3.22 2.303e+40 0.139 isoprene5NO3-4-OH-3-oxy.clppmm 4.831e+42 3.20 3.20 2.156e+40 0.13 isoprene5NO3-4-OH-3-oxy.hhmmmp 1.074e+43 3.68 3.68 2.154e+40 0.13 isoprene5NO3-4-OH-3-oxy.llmttp 1.354e+43 3.82 3.82 2.151e+40 0.13 isoprene5NO3-4-OH-3-oxy.hhptpp 1.387e+43 3.89 3.89 1.948e+40 0.118 isoprene5NO3-4-OH-3-oxy.llttmm 1.857e+43 4.08 4.08 1.893e+40 0.114 isoprene5NO3-4-OH-3-oxy.lctpmp 1.581e+43 4.00 4.00 1.838e+40 0.111 isoprene5NO3-4-OH-3-oxy.hlmttp 6.165e+42 3.46 3.46 1.797e+40 0.109 isoprene5NO3-4-OH-3-oxy.lcmtpt 2.378e+43 4.26 4.26 1.786e+40 0.108 isoprene5NO3-4-OH-3-oxy.hlmmtt 6.097e+42 3.46 3.46 1.762e+40 0.107 isoprene5NO3-4-OH-3-oxy.lhppmp 2.106e+43 4.22 4.22 1.704e+40 0.103 isoprene5NO3-4-OH-3-oxy.llttpm 2.252e+43 4.26 4.26 1.693e+40 0.102 isoprene5NO3-4-OH-3-oxy.lhttmp 3.574e+43 4.54 4.54 1.672e+40 0.101 isoprene5NO3-4-OH-3-oxy.lhmmpp 4.886e+42 3.37 3.37 1.653e+40 0.0999 isoprene5NO3-4-OH-3-oxy.chttpp 9.841e+42 3.79 3.79 1.642e+40 0.0993 isoprene5NO3-4-OH-3-oxy.hlpmmm 3.728e+42 3.24 3.24 1.576e+40 0.0953 isoprene5NO3-4-OH-3-oxy.llptpp 2.617e+43 4.44 4.44 1.456e+40 0.088 isoprene5NO3-4-OH-3-oxy.llpppt 2.531e+43 4.45 4.45 1.386e+40 0.0838 isoprene5NO3-4-OH-3-oxy.hlmtmt 2.354e+42 3.06 3.06 1.336e+40 0.0808 isoprene5NO3-4-OH-3-oxy.llpppm 1.539e+43 4.20 4.20 1.279e+40 0.0773 isoprene5NO3-4-OH-3-oxy.clptmt 6.241e+42 3.71 3.71 1.186e+40 0.0717 isoprene5NO3-4-OH-3-oxy.llmtmp 1.459e+43 4.24 4.24 1.141e+40 0.069 isoprene5NO3-4-OH-3-oxy.lcptmp 3.271e+43 4.72 4.72 1.133e+40 0.0685 isoprene5NO3-4-OH-3-oxy.lcmtpp 1.959e+43 4.44 4.44 1.093e+40 0.0661 isoprene5NO3-4-OH-3-oxy.hlttpm 1.580e+43 4.31 4.31 1.086e+40 0.0657 isoprene5NO3-4-OH-3-oxy.llmppp 1.945e+43 4.44 4.44 1.082e+40 0.0654 isoprene5NO3-4-OH-3-oxy.lhmtpt 2.575e+43 4.62 4.62 1.058e+40 0.064 isoprene5NO3-4-OH-3-oxy.chttmt 1.662e+43 4.38 4.38 1.025e+40 0.062 isoprene5NO3-4-OH-3-oxy.hhttmm 5.719e+42 3.75 3.75 1.025e+40 0.062 isoprene5NO3-4-OH-3-oxy.chtmmt 1.661e+43 4.38 4.38 1.023e+40 0.0619 isoprene5NO3-4-OH-3-oxy.llttpp 2.537e+43 4.63 4.63 1.019e+40 0.0616 isoprene5NO3-4-OH-3-oxy.lcptpp 1.820e+43 4.45 4.45 9.954e+39 0.0602 isoprene5NO3-4-OH-3-oxy.lltmpt 2.616e+43 4.70 4.70 9.418e+39 0.057 isoprene5NO3-4-OH-3-oxy.hctmmt 2.812e+43 4.76 4.76 9.065e+39 0.0548 isoprene5NO3-4-OH-3-oxy.hcmtpp 2.138e+43 4.62 4.62 8.723e+39 0.0527 isoprene5NO3-4-OH-3-oxy.lcptmm 1.611e+43 4.48 4.48 8.394e+39 0.0508 isoprene5NO3-4-OH-3-oxy.ccttmm 1.582e+43 4.50 4.50 7.980e+39 0.0483 isoprene5NO3-4-OH-3-oxy.lhttpt 9.421e+42 4.19 4.19 7.968e+39 0.0482 isoprene5NO3-4-OH-3-oxy.hcttpp 2.629e+43 4.81 4.81 7.817e+39 0.0473 isoprene5NO3-4-OH-3-oxy.lltppm 2.279e+43 4.73 4.73 7.805e+39 0.0472 isoprene5NO3-4-OH-3-oxy.lhtttm 3.036e+43 4.90 4.90 7.691e+39 0.0465 isoprene5NO3-4-OH-3-oxy.chmtmt 1.505e+43 4.49 4.49 7.643e+39 0.0462 isoprene5NO3-4-OH-3-oxy.chptmm 1.158e+43 4.34 4.34 7.562e+39 0.0457 isoprene5NO3-4-OH-3-oxy.lhmtmp 1.602e+43 4.58 4.58 6.996e+39 0.0423 isoprene5NO3-4-OH-3-oxy.llmttt 3.178e+43 5.02 5.02 6.623e+39 0.04 isoprene5NO3-4-OH-3-oxy.hlpmpm 9.401e+42 4.30 4.30 6.605e+39 0.0399 isoprene5NO3-4-OH-3-oxy.lcttmm 2.142e+43 4.82 4.82 6.253e+39 0.0378 isoprene5NO3-4-OH-3-oxy.llttpt 6.323e+42 4.10 4.10 6.214e+39 0.0376 isoprene5NO3-4-OH-3-oxy.lcpppt 5.049e+43 5.34 5.34 6.102e+39 0.0369 isoprene5NO3-4-OH-3-oxy.lcpmpt 4.827e+43 5.34 5.34 5.822e+39 0.0352 isoprene5NO3-4-OH-3-oxy.clpttm 2.579e+43 4.98 4.98 5.736e+39 0.0347 isoprene5NO3-4-OH-3-oxy.hlptpm 1.208e+43 4.53 4.53 5.709e+39 0.0345 isoprene5NO3-4-OH-3-oxy.cltttm 2.404e+43 4.96 4.96 5.586e+39 0.0338 isoprene5NO3-4-OH-3-oxy.llptpm 3.650e+42 3.85 3.85 5.510e+39 0.0333 isoprene5NO3-4-OH-3-oxy.ccmtmm 2.000e+43 4.88 4.88 5.283e+39 0.0319 isoprene5NO3-4-OH-3-oxy.llttmt 3.473e+43 5.22 5.22 5.167e+39 0.0312 isoprene5NO3-4-OH-3-oxy.hctmtm 3.542e+43 5.23 5.23 5.134e+39 0.031 isoprene5NO3-4-OH-3-oxy.llmpmt 2.750e+43 5.09 5.09 5.124e+39 0.031 isoprene5NO3-4-OH-3-oxy.cctmpm 2.020e+43 4.90 4.90 5.110e+39 0.0309 isoprene5NO3-4-OH-3-oxy.lcmtmt 2.739e+43 5.09 5.09 5.097e+39 0.0308 isoprene5NO3-4-OH-3-oxy.lhmtpm 1.504e+43 4.75 4.75 4.960e+39 0.03 isoprene5NO3-4-OH-3-oxy.chpmpm 1.769e+43 4.85 4.85 4.926e+39 0.0298 isoprene5NO3-4-OH-3-oxy.hcmmtm 3.273e+43 5.23 5.23 4.770e+39 0.0288 isoprene5NO3-4-OH-3-oxy.hlttmm 1.554e+43 4.79 4.79 4.759e+39 0.0288 isoprene5NO3-4-OH-3-oxy.hlpmpp 6.725e+42 4.32 4.32 4.574e+39 0.0277 isoprene5NO3-4-OH-3-oxy.hcmptm 3.150e+43 5.23 5.23 4.562e+39 0.0276 isoprene5NO3-4-OH-3-oxy.llptmt 2.697e+43 5.14 5.14 4.550e+39 0.0275 isoprene5NO3-4-OH-3-oxy.llpptt 2.792e+43 5.18 5.18 4.457e+39 0.027 isoprene5NO3-4-OH-3-oxy.lcttmp 1.699e+43 4.95 4.95 4.006e+39 0.0242 isoprene5NO3-4-OH-3-oxy.hltptt 1.673e+43 4.94 4.94 3.978e+39 0.0241 isoprene5NO3-4-OH-3-oxy.ccmpmm 1.592e+43 4.92 4.92 3.907e+39 0.0236 isoprene5NO3-4-OH-3-oxy.lcptpm 1.504e+43 4.89 4.89 3.870e+39 0.0234 isoprene5NO3-4-OH-3-oxy.lhttpm 2.161e+43 5.11 5.11 3.859e+39 0.0233 isoprene5NO3-4-OH-3-oxy.clptpp 3.169e+42 3.98 3.98 3.822e+39 0.0231 isoprene5NO3-4-OH-3-oxy.lcpptt 6.418e+43 5.77 5.77 3.767e+39 0.0228 isoprene5NO3-4-OH-3-oxy.lhpttp 5.541e+42 4.33 4.33 3.720e+39 0.0225 isoprene5NO3-4-OH-3-oxy.lcpttt 6.335e+43 5.77 5.77 3.706e+39 0.0224 isoprene5NO3-4-OH-3-oxy.ccttpt 3.650e+43 5.46 5.46 3.637e+39 0.022 isoprene5NO3-4-OH-3-oxy.llptpt 1.098e+43 4.76 4.76 3.559e+39 0.0215 isoprene5NO3-4-OH-3-oxy.lltttt 4.223e+43 5.56 5.56 3.526e+39 0.0213 isoprene5NO3-4-OH-3-oxy.clpttt 4.491e+43 5.60 5.60 3.524e+39 0.0213 isoprene5NO3-4-OH-3-oxy.llmtpm 6.936e+42 4.53 4.53 3.297e+39 0.0199 isoprene5NO3-4-OH-3-oxy.lcttpm 1.798e+43 5.12 5.12 3.148e+39 0.019 isoprene5NO3-4-OH-3-oxy.lhptpp 5.089e+42 4.38 4.38 3.097e+39 0.0187 isoprene5NO3-4-OH-3-oxy.llmtmm 1.716e+43 5.11 5.11 3.060e+39 0.0185 isoprene5NO3-4-OH-3-oxy.ccmppp 3.843e+43 5.61 5.61 2.946e+39 0.0178 isoprene5NO3-4-OH-3-oxy.cltttt 4.763e+43 5.77 5.77 2.810e+39 0.017 isoprene5NO3-4-OH-3-oxy.cltptt 4.628e+43 5.78 5.78 2.693e+39 0.0163 isoprene5NO3-4-OH-3-oxy.lcttpt 2.343e+43 5.37 5.37 2.692e+39 0.0163 isoprene5NO3-4-OH-3-oxy.lhtttt 4.673e+43 5.82 5.82 2.535e+39 0.0153 isoprene5NO3-4-OH-3-oxy.llppmp 1.759e+43 5.25 5.25 2.470e+39 0.0149 isoprene5NO3-4-OH-3-oxy.lhmpmt 5.390e+42 4.57 4.57 2.397e+39 0.0145 isoprene5NO3-4-OH-3-oxy.llmttm 3.173e+43 5.62 5.62 2.397e+39 0.0145 isoprene5NO3-4-OH-3-oxy.cctmpp 3.243e+43 5.65 5.65 2.333e+39 0.0141 isoprene5NO3-4-OH-3-oxy.lcmttm 1.333e+43 5.14 5.14 2.258e+39 0.0137 isoprene5NO3-4-OH-3-oxy.hcttpt 3.122e+43 5.68 5.68 2.148e+39 0.013 isoprene5NO3-4-OH-3-oxy.llttmp 1.661e+43 5.31 5.31 2.126e+39 0.0129 isoprene5NO3-4-OH-3-oxy.llpttm 2.582e+43 5.62 5.62 1.955e+39 0.0118 isoprene5NO3-4-OH-3-oxy.lhtptm 3.953e+43 5.87 5.87 1.952e+39 0.0118 isoprene5NO3-4-OH-3-oxy.chmttm 3.474e+43 5.82 5.82 1.873e+39 0.0113 isoprene5NO3-4-OH-3-oxy.lhptmp 9.257e+42 5.05 5.05 1.818e+39 0.011 isoprene5NO3-4-OH-3-oxy.chmttt 5.699e+43 6.15 6.15 1.765e+39 0.0107 isoprene5NO3-4-OH-3-oxy.ccpmmt 1.734e+43 5.47 5.47 1.692e+39 0.0102 isoprene5NO3-4-OH-3-oxy.hhmpmt 4.590e+42 4.68 4.68 1.685e+39 0.0102 isoprene5NO3-4-OH-3-oxy.lctmpp 2.397e+43 5.68 5.68 1.634e+39 0.00988 isoprene5NO3-4-OH-3-oxy.lcpttm 3.064e+43 5.83 5.83 1.633e+39 0.00988 isoprene5NO3-4-OH-3-oxy.hlttmp 2.285e+43 5.66 5.66 1.605e+39 0.0097 isoprene5NO3-4-OH-3-oxy.hlmtmp 2.258e+43 5.67 5.67 1.580e+39 0.00955 isoprene5NO3-4-OH-3-oxy.hcmtpt 2.729e+43 5.80 5.80 1.529e+39 0.00925 isoprene5NO3-4-OH-3-oxy.lltptm 3.324e+43 5.93 5.93 1.488e+39 0.009 isoprene5NO3-4-OH-3-oxy.lctmtt 4.884e+43 6.17 6.17 1.453e+39 0.00878 isoprene5NO3-4-OH-3-oxy.lhtmmm 2.103e+43 5.68 5.68 1.438e+39 0.0087 isoprene5NO3-4-OH-3-oxy.hlmmpp 1.294e+43 5.41 5.41 1.394e+39 0.00843 isoprene5NO3-4-OH-3-oxy.clmmmm 1.345e+43 5.44 5.44 1.374e+39 0.00831 isoprene5NO3-4-OH-3-oxy.lhmmpm 6.910e+42 5.06 5.06 1.341e+39 0.00811 isoprene5NO3-4-OH-3-oxy.lhptmt 3.593e+42 4.76 4.76 1.153e+39 0.00697 isoprene5NO3-4-OH-3-oxy.hlppmt 1.996e+43 5.82 5.82 1.080e+39 0.00653 isoprene5NO3-4-OH-3-oxy.lhpttm 5.673e+42 5.08 5.08 1.075e+39 0.0065 isoprene5NO3-4-OH-3-oxy.lcmtmm 1.578e+43 5.70 5.70 1.036e+39 0.00626 isoprene5NO3-4-OH-3-oxy.clttpp 6.160e+42 5.24 5.24 8.903e+38 0.00538 isoprene5NO3-4-OH-3-oxy.hlttpp 1.913e+43 6.09 6.09 6.507e+38 0.00393 isoprene5NO3-4-OH-3-oxy.chpmmt 1.292e+43 5.86 5.86 6.480e+38 0.00392 isoprene5NO3-4-OH-3-oxy.chptmt 1.291e+43 5.86 5.86 6.464e+38 0.00391 isoprene5NO3-4-OH-3-oxy.hlttpt 2.079e+43 6.16 6.16 6.365e+38 0.00385 isoprene5NO3-4-OH-3-oxy.hltttm 3.679e+43 6.51 6.51 6.142e+38 0.00371 isoprene5NO3-4-OH-3-oxy.clmmtm 5.093e+42 5.35 5.35 6.029e+38 0.00365 isoprene5NO3-4-OH-3-oxy.llmtpt 1.078e+43 5.80 5.80 6.026e+38 0.00364 isoprene5NO3-4-OH-3-oxy.hcmppt 2.377e+43 6.28 6.28 5.891e+38 0.00356 isoprene5NO3-4-OH-3-oxy.lhmtmm 9.534e+42 5.79 5.79 5.418e+38 0.00328 isoprene5NO3-4-OH-3-oxy.lcttmt 2.656e+43 6.41 6.41 5.322e+38 0.00322 isoprene5NO3-4-OH-3-oxy.lctttm 2.607e+43 6.43 6.43 5.007e+38 0.00303 isoprene5NO3-4-OH-3-oxy.lhtptt 7.248e+43 7.07 7.07 4.713e+38 0.00285 isoprene5NO3-4-OH-3-oxy.hctppt 2.291e+43 6.40 6.40 4.664e+38 0.00282 isoprene5NO3-4-OH-3-oxy.lhmtpp 1.154e+43 6.08 6.08 4.026e+38 0.00243 isoprene5NO3-4-OH-3-oxy.lcptmt 3.293e+43 6.70 6.70 4.022e+38 0.00243 isoprene5NO3-4-OH-3-oxy.lctptm 4.760e+43 6.92 6.92 3.984e+38 0.00241 isoprene5NO3-4-OH-3-oxy.hlpmmt 1.166e+43 6.13 6.13 3.720e+38 0.00225 isoprene5NO3-4-OH-3-oxy.hlpmtm 2.128e+43 6.49 6.49 3.698e+38 0.00224 isoprene5NO3-4-OH-3-oxy.hlpmmp 1.159e+43 6.13 6.13 3.689e+38 0.00223 isoprene5NO3-4-OH-3-oxy.cctpmt 1.558e+43 6.31 6.31 3.657e+38 0.00221 isoprene5NO3-4-OH-3-oxy.llmtmt 2.488e+43 6.69 6.69 3.076e+38 0.00186 isoprene5NO3-4-OH-3-oxy.chmppm 1.558e+43 6.42 6.42 3.064e+38 0.00185 isoprene5NO3-4-OH-3-oxy.lhptpt 6.971e+42 5.98 5.98 2.854e+38 0.00173 isoprene5NO3-4-OH-3-oxy.lhmptt 1.509e+43 6.48 6.48 2.681e+38 0.00162 isoprene5NO3-4-OH-3-oxy.lhptpm 5.209e+42 5.99 5.99 2.107e+38 0.00127 isoprene5NO3-4-OH-3-oxy.hlpttm 7.813e+42 6.34 6.34 1.747e+38 0.00106 isoprene5NO3-4-OH-3-oxy.ccmtmt 1.634e+43 6.82 6.82 1.640e+38 0.000992 isoprene5NO3-4-OH-3-oxy.lhpppp 6.010e+42 6.26 6.26 1.539e+38 0.000931 isoprene5NO3-4-OH-3-oxy.hlmttm 7.887e+42 6.79 6.79 8.295e+37 0.000502 isoprene5NO3-4-OH-3-oxy.lhttmt 3.432e+43 7.70 7.70 7.719e+37 0.000467 isoprene5NO3-4-OH-3-oxy.hltmmt 1.340e+43 7.29 7.29 6.039e+37 0.000365 isoprene5NO3-4-OH-3-oxy.lhpptm 8.747e+42 7.76 7.76 1.784e+37 0.000108 Total 1.654e+43 100 isoprene5NO3-4-OH-3-oxy.ccmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97170051 Electronic state : 2-A Cartesian coordinates (Angs): C -0.054696 1.697349 -0.610564 C -0.517857 0.759854 0.197056 C -2.009443 0.512912 0.366389 C 0.364039 -0.130777 1.026768 O -2.779203 1.159208 -0.559319 C -2.388705 -0.975757 0.456278 H -2.339678 0.959995 1.326452 O -1.838316 -1.730450 -0.594190 H -0.734637 2.303131 -1.191250 H 1.004640 1.890943 -0.707873 H -1.998276 -1.405047 1.379073 H -3.478923 -1.038280 0.482060 H -2.161888 -1.396205 -1.435576 O 1.742759 0.232875 0.964241 H 0.131657 -0.033124 2.089008 H 0.242113 -1.172937 0.733687 N 2.421948 -0.255252 -0.148174 O 1.844376 -1.014701 -0.867152 O 3.533050 0.165170 -0.225320 Rotational constants (GHz): 2.1619800 0.6439600 0.5791600 Vibrational harmonic frequencies (cm-1): 42.7209 49.7697 65.4862 98.0600 120.3636 192.9572 227.6912 305.0787 326.5498 343.5086 379.8269 418.4015 430.0054 518.4380 637.6703 661.1383 716.9950 760.2058 813.9691 827.1618 852.4531 921.1091 931.9219 984.6776 991.0949 1011.4376 1044.0800 1072.1193 1112.7256 1154.7916 1191.6804 1214.8275 1311.0649 1328.5637 1380.8174 1386.0267 1411.8712 1430.9124 1444.3519 1486.9080 1512.7146 1754.2754 1769.2924 2896.6163 3063.4715 3080.2028 3119.8532 3135.6235 3184.8672 3272.8035 3864.4562 Zero-point correction (Hartree): 0.141824 isoprene5NO3-4-OH-3-oxy.ccmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97121736 Electronic state : 2-A Cartesian coordinates (Angs): C 0.036935 -1.890262 -0.390863 C 0.486777 -0.848509 0.288141 C 1.943379 -0.435956 0.256907 C -0.390129 0.024523 1.143608 O 2.762569 -1.329509 -0.350311 C 2.132772 0.894862 -0.578807 H 2.304581 -0.188340 1.267782 O 1.788306 2.027142 0.174898 H 0.712650 -2.489884 -0.983036 H -1.008331 -2.167094 -0.370798 H 3.165037 0.931642 -0.926651 H 1.460067 0.847246 -1.431815 H 2.533875 2.291995 0.718586 O -1.782175 -0.235960 0.952455 H -0.244530 -0.198302 2.201464 H -0.180564 1.079335 0.981061 N -2.296936 0.291904 -0.224419 O -1.590129 1.008938 -0.871051 O -3.418900 -0.047846 -0.430937 Rotational constants (GHz): 1.9225700 0.6986200 0.5944500 Vibrational harmonic frequencies (cm-1): 25.7559 31.3255 67.7774 103.3301 117.9196 193.2871 250.2184 287.4284 319.4272 342.4369 349.6291 382.6734 437.5663 538.6504 596.5661 663.0981 707.0097 738.5991 792.8803 820.9637 893.6063 923.0265 947.8336 984.4848 996.8419 1035.6542 1065.9323 1105.9665 1127.1281 1175.5948 1216.0121 1263.2380 1308.9962 1358.3090 1380.5819 1387.6139 1403.4618 1437.6381 1443.1914 1488.5767 1507.4643 1752.3074 1765.1522 2965.9072 3083.3591 3092.1293 3151.9232 3156.8290 3181.8950 3271.2554 3884.8784 Zero-point correction (Hartree): 0.142439 isoprene5NO3-4-OH-3-oxy.ccmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97222860 Electronic state : 2-A Cartesian coordinates (Angs): C 0.104269 -1.564818 -0.796683 C 0.529583 -0.749697 0.152524 C 2.004334 -0.550090 0.430772 C -0.383369 0.024581 1.058804 O 2.826981 -1.072785 -0.514856 C 2.383646 0.974471 0.456755 H 2.262477 -0.926639 1.433140 O 1.816610 1.687111 -0.599717 H 0.809837 -2.091544 -1.422994 H -0.948897 -1.735010 -0.973153 H 1.983641 1.393336 1.379588 H 3.472044 1.046839 0.483316 H 2.092911 1.302027 -1.436565 O -1.753835 -0.353440 0.933275 H -0.163108 -0.184402 2.107246 H -0.279427 1.095085 0.883066 N -2.431356 0.253150 -0.120436 O -3.533939 -0.173365 -0.259408 O -1.860911 1.102676 -0.737246 Rotational constants (GHz): 2.2298800 0.6392700 0.5817300 Vibrational harmonic frequencies (cm-1): 38.0113 48.1365 66.2634 98.0800 115.1900 184.6041 214.0036 294.6055 323.7192 349.5586 371.1127 407.7086 427.8697 548.1683 622.1933 662.4540 717.6210 746.4518 805.0684 818.7496 900.2117 911.8463 921.1885 963.3426 980.3442 1019.4431 1053.8180 1109.3522 1136.7278 1178.9748 1220.0655 1242.1445 1323.6920 1361.1442 1374.5984 1385.6953 1412.2251 1430.2950 1452.0909 1479.7671 1512.8285 1756.4020 1769.2380 2970.9476 3073.0045 3081.5600 3126.8893 3132.2881 3181.2981 3267.7654 3866.3378 Zero-point correction (Hartree): 0.142283 isoprene5NO3-4-OH-3-oxy.ccmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96912298 Electronic state : 2-A Cartesian coordinates (Angs): C 0.073162 -1.671019 -0.672141 C 0.525994 -0.760764 0.170676 C 2.014268 -0.507525 0.360626 C -0.365400 0.087998 1.032831 O 2.802290 -1.167256 -0.542113 C 2.377701 0.975035 0.454914 H 2.319364 -0.958088 1.326856 O 1.820779 1.617930 -0.669581 H 0.759485 -2.246328 -1.275429 H -0.984539 -1.868982 -0.778355 H 1.984935 1.395036 1.388097 H 3.467051 1.047519 0.470470 H 2.143080 2.519887 -0.724018 O -1.740750 -0.284114 0.950180 H -0.135289 -0.049988 2.091195 H -0.253090 1.142069 0.782446 N -2.425946 0.257290 -0.133685 O -3.525494 -0.185519 -0.245491 O -1.866040 1.078396 -0.796358 Rotational constants (GHz): 2.1769900 0.6440700 0.5786100 Vibrational harmonic frequencies (cm-1): 42.4364 49.9434 65.6872 96.2314 123.5061 197.1361 230.0521 253.6911 326.9550 352.1460 376.1290 418.1570 440.7504 537.7952 645.9287 661.7037 717.0216 766.4004 817.1519 837.7598 917.7163 935.4056 948.6710 984.1001 1017.4311 1042.9362 1066.2619 1096.3496 1133.7818 1161.4685 1204.5820 1245.0717 1259.2928 1322.7755 1333.2410 1385.3693 1428.7084 1441.5370 1444.1144 1484.4809 1523.0051 1757.3610 1768.9426 2905.0927 3023.2647 3078.6996 3089.4738 3134.6277 3185.6598 3274.4656 3895.7318 Zero-point correction (Hartree): 0.142263 isoprene5NO3-4-OH-3-oxy.ccpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97124364 Electronic state : 2-A Cartesian coordinates (Angs): C -0.027956 1.273360 -1.159164 C -0.424483 0.381305 -0.269647 C -1.693916 0.552607 0.545118 C 0.331992 -0.885263 0.020559 O -2.451762 1.627333 0.169428 C -2.529703 -0.726145 0.633574 H -1.400410 0.802321 1.584860 O -2.739019 -1.189932 -0.684164 H -0.612458 2.163618 -1.337549 H 0.882075 1.134753 -1.726948 H -2.003703 -1.475990 1.234494 H -3.468212 -0.473840 1.130347 H -3.420002 -1.865552 -0.685114 O 1.657273 -0.876055 -0.510593 H 0.370417 -1.092562 1.090013 H -0.133553 -1.731713 -0.485132 N 2.549135 -0.088080 0.205456 O 2.187758 0.345804 1.260994 O 3.596538 0.040391 -0.343890 Rotational constants (GHz): 2.3616500 0.5896400 0.5510600 Vibrational harmonic frequencies (cm-1): 40.2472 53.8233 70.3218 100.0389 116.9410 191.0442 212.7193 234.3259 325.4481 350.4391 387.4997 412.0135 445.7273 540.8270 638.5544 688.8920 701.6627 775.0864 821.5439 834.9978 923.7348 935.2125 944.4400 984.6368 1015.5589 1037.4650 1064.4738 1095.8165 1125.8080 1157.1696 1210.8684 1240.6564 1266.2224 1312.3081 1333.0391 1385.1909 1431.4946 1441.2013 1442.6605 1488.9898 1519.6961 1759.0177 1766.8007 2909.5959 3030.7189 3086.6522 3096.3516 3132.6587 3182.7929 3274.3302 3897.4542 Zero-point correction (Hartree): 0.142238 isoprene5NO3-4-OH-3-oxy.ccptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97456131 Electronic state : 2-A Cartesian coordinates (Angs): C -0.095211 1.115049 -1.278963 C -0.419758 0.311415 -0.281131 C -1.616001 0.561138 0.606736 C 0.364443 -0.920899 0.072037 O -2.431796 1.561563 0.187978 C -2.554111 -0.698521 0.644832 H -1.292461 0.712913 1.648604 O -2.820086 -1.207511 -0.628162 H -0.694223 1.987396 -1.497236 H 0.771928 0.922890 -1.896398 H -2.030859 -1.476545 1.199709 H -3.459345 -0.426574 1.189554 H -3.245812 -0.529809 -1.161444 O 1.689923 -0.909440 -0.459151 H 0.403308 -1.073939 1.150682 H -0.079761 -1.801976 -0.392634 N 2.553942 -0.044548 0.201801 O 3.599017 0.078178 -0.352457 O 2.172123 0.450759 1.222478 Rotational constants (GHz): 2.4262100 0.5845600 0.5540900 Vibrational harmonic frequencies (cm-1): 33.9877 55.7232 70.2363 97.4298 116.9592 190.3264 222.2017 299.7296 330.0182 345.8971 387.5591 407.4946 442.9955 547.4543 626.7300 694.0858 699.1240 761.9157 809.7265 821.2695 906.0188 915.0717 924.6853 968.0477 984.8834 1017.6477 1058.9559 1094.5371 1135.6830 1187.8393 1229.5353 1244.2947 1310.6168 1364.7668 1373.9023 1387.1439 1413.3587 1436.6036 1446.6276 1488.7046 1510.1904 1755.4420 1768.0397 2975.3374 3075.6417 3085.4693 3130.3721 3131.7442 3177.8598 3267.6659 3865.8607 Zero-point correction (Hartree): 0.142598 isoprene5NO3-4-OH-3-oxy.ccptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97317212 Electronic state : 2-A Cartesian coordinates (Angs): C -0.083035 1.273404 -1.409631 C -0.429967 0.343843 -0.534093 C -1.582043 0.551497 0.425942 C 0.324262 -0.957467 -0.410470 O -2.022206 1.840265 0.521142 C -2.789641 -0.355198 0.138830 H -1.232452 0.299180 1.446297 O -2.327843 -1.690708 0.096038 H -0.613082 2.214398 -1.452934 H 0.754329 1.128246 -2.079317 H -3.526869 -0.203999 0.928997 H -3.221060 -0.053058 -0.819425 H -3.051813 -2.272320 -0.144469 O 1.729954 -0.787197 -0.654096 H 0.173165 -1.421609 0.560238 H 0.034686 -1.670195 -1.178305 N 2.385909 -0.092091 0.345446 O 3.519560 0.154785 0.079239 O 1.768570 0.168794 1.339842 Rotational constants (GHz): 2.0260300 0.6527200 0.5922000 Vibrational harmonic frequencies (cm-1): 21.9273 54.3143 73.9974 108.2485 129.4921 185.4301 203.7056 259.3170 281.0485 331.3590 353.4198 392.5125 418.6352 557.2268 602.7386 679.5260 704.8160 742.5904 814.2456 829.5448 898.5980 929.9403 951.4814 989.8377 1019.1152 1046.9824 1069.4312 1102.7928 1126.4221 1132.7522 1224.7213 1229.4189 1272.7311 1301.2201 1346.6985 1381.8382 1433.6379 1435.2475 1442.5289 1482.8270 1525.3122 1749.4731 1759.5107 2915.1908 3045.7319 3102.4178 3123.4985 3171.6241 3174.4722 3263.9134 3896.5267 Zero-point correction (Hartree): 0.141907 isoprene5NO3-4-OH-3-oxy.cctmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97233390 Electronic state : 2-A Cartesian coordinates (Angs): C 0.799324 -1.641693 -0.875436 C 0.767936 -0.663721 0.015017 C 2.037394 -0.126721 0.651702 C -0.471304 0.026484 0.495200 O 2.994676 -1.048413 0.890342 C 2.730022 0.895401 -0.337275 H 1.810781 0.458085 1.555466 O 1.813155 1.842898 -0.803038 H 1.745167 -2.101043 -1.132633 H -0.098123 -2.020119 -1.342098 H 3.510240 1.417831 0.208231 H 3.170882 0.313554 -1.148063 H 1.292612 1.451045 -1.510634 O -1.568866 -0.416971 -0.307625 H -0.660513 -0.218647 1.542348 H -0.369286 1.110465 0.417089 N -2.790329 0.113973 0.064126 O -2.805105 0.869658 0.993910 O -3.690071 -0.265606 -0.615318 Rotational constants (GHz): 2.2303600 0.5309000 0.4928900 Vibrational harmonic frequencies (cm-1): 38.4734 48.3166 87.3555 113.5596 128.6722 147.8522 210.9154 264.1268 299.6385 328.3510 357.7738 402.8483 442.2772 559.5121 602.4065 641.1941 721.4786 749.5580 803.2508 821.6834 869.8097 952.6158 979.8415 986.9914 1002.0936 1045.2694 1083.8812 1110.6202 1127.2411 1187.3950 1219.0464 1248.3460 1278.1065 1359.9588 1370.9645 1389.6127 1400.2888 1434.9105 1448.7928 1507.4495 1513.9567 1750.9423 1765.9086 2985.2739 3069.8059 3077.2492 3113.5655 3165.6856 3176.2556 3270.3641 3857.7590 Zero-point correction (Hartree): 0.142429 isoprene5NO3-4-OH-3-oxy.cctmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97096939 Electronic state : 2-A Cartesian coordinates (Angs): C 0.657048 -1.970567 -0.560792 C 0.748031 -0.759709 -0.034412 C 2.065417 -0.232378 0.504948 C -0.413534 0.182147 0.100109 O 3.059756 -1.149404 0.559517 C 2.645922 0.919200 -0.397004 H 1.917720 0.234141 1.493319 O 1.796271 2.035920 -0.396027 H 1.531113 -2.603563 -0.613804 H -0.281277 -2.354911 -0.932106 H 3.648129 1.158221 -0.042244 H 2.699569 0.546697 -1.417337 H 1.962399 2.570292 0.384151 O -1.615006 -0.594522 -0.015752 H -0.401262 0.684069 1.069295 H -0.402146 0.951284 -0.669603 N -2.773268 0.149469 0.061186 O -2.666227 1.327765 0.257894 O -3.759628 -0.502843 -0.077767 Rotational constants (GHz): 2.1297100 0.5646800 0.4667600 Vibrational harmonic frequencies (cm-1): 34.5603 39.5407 76.9669 104.7915 134.3757 163.9355 202.0149 268.9440 296.2745 322.5939 331.5860 363.7985 420.2170 553.4097 594.1609 651.0847 729.8732 752.2624 799.2117 823.3928 902.7997 960.9423 978.1399 994.1620 1003.1001 1031.9355 1069.4104 1099.5510 1134.4976 1159.6515 1226.9208 1252.8801 1284.0195 1351.8046 1374.8813 1385.6085 1396.0282 1441.1482 1448.9364 1502.9235 1512.3855 1744.7838 1759.2883 2954.1250 3080.4412 3085.1465 3138.0180 3155.0080 3187.8918 3278.8194 3882.5132 Zero-point correction (Hartree): 0.142251 isoprene5NO3-4-OH-3-oxy.cctpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96998967 Electronic state : 2-A Cartesian coordinates (Angs): C 0.672480 1.960335 0.488043 C 0.740324 0.771656 -0.084856 C 2.046428 0.208201 -0.624531 C -0.429748 -0.146860 -0.270859 O 3.141486 0.968813 -0.321287 C 2.268619 -1.264275 -0.272374 H 2.012349 0.251876 -1.731801 O 2.140603 -1.389540 1.127597 H 1.565472 2.557845 0.597787 H -0.262888 2.355614 0.854892 H 1.533424 -1.886836 -0.794361 H 3.267730 -1.538536 -0.616110 H 2.429074 -2.262256 1.402490 O -1.619754 0.571413 0.068309 H -0.502194 -0.491669 -1.305265 H -0.336771 -1.019999 0.376543 N -2.773980 -0.178125 -0.028891 O -2.669892 -1.313623 -0.401522 O -3.752061 0.426249 0.277593 Rotational constants (GHz): 2.2554600 0.5516600 0.4805000 Vibrational harmonic frequencies (cm-1): 47.0505 52.5775 88.0510 106.2230 133.4441 173.3411 210.1985 240.0513 269.0249 305.8488 362.9530 402.0566 447.3785 549.6956 646.2694 669.1614 730.0277 789.0823 822.7029 840.2183 936.4108 960.3754 982.1098 991.9672 1019.5617 1045.8883 1070.4528 1099.8212 1137.1380 1160.7725 1215.1729 1246.4613 1264.9971 1292.4862 1333.4297 1379.0024 1437.6877 1441.4717 1446.0274 1508.9401 1525.8246 1752.9006 1763.9220 2909.1007 3027.8567 3062.9089 3092.9710 3113.5395 3191.9282 3282.9604 3895.1807 Zero-point correction (Hartree): 0.142328 isoprene5NO3-4-OH-3-oxy.ccttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97307662 Electronic state : 2-A Cartesian coordinates (Angs): C 0.692547 1.902609 0.500341 C 0.727605 0.730422 -0.110257 C 1.996464 0.185650 -0.731178 C -0.452131 -0.179920 -0.266112 O 3.114731 0.894614 -0.438196 C 2.316526 -1.257633 -0.195762 H 1.873938 0.063712 -1.818900 O 2.220180 -1.346194 1.193635 H 1.591145 2.497293 0.582432 H -0.221367 2.290931 0.924706 H 1.571215 -1.932348 -0.615620 H 3.300117 -1.542409 -0.571780 H 2.842740 -0.735000 1.598214 O -1.632475 0.561885 0.055109 H -0.529069 -0.555494 -1.289124 H -0.367059 -1.034016 0.408213 N -2.797296 -0.176446 -0.020704 O -3.765927 0.446831 0.276930 O -2.707342 -1.320175 -0.369404 Rotational constants (GHz): 2.3241500 0.5408800 0.4801900 Vibrational harmonic frequencies (cm-1): 46.1006 50.3000 86.8460 106.2391 129.4958 171.1394 200.6805 260.8989 295.3734 338.3532 357.2019 401.6759 439.0860 553.9239 636.6295 660.2413 724.9524 778.3490 807.3876 822.3787 906.3293 918.1395 966.7826 986.1718 989.1760 1022.4583 1059.4143 1108.2255 1136.4085 1184.8802 1230.0420 1243.5976 1292.9101 1363.9912 1371.0082 1383.6828 1414.3705 1440.5235 1449.7349 1504.7396 1518.6644 1752.2270 1764.6229 2975.6525 3062.9425 3075.3315 3108.8363 3130.9868 3187.5714 3278.5522 3863.9879 Zero-point correction (Hartree): 0.142520 isoprene5NO3-4-OH-3-oxy.ccttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97096972 Electronic state : 2-A Cartesian coordinates (Angs): C -0.630511 -2.089662 0.332444 C -0.764879 -0.817479 -0.007193 C -2.128239 -0.232348 -0.345400 C 0.382774 0.147375 -0.098862 O -3.141657 -1.142985 -0.298895 C -2.499287 1.031976 0.444432 H -2.118808 0.090012 -1.407476 O -1.688739 2.088829 -0.033285 H -1.496218 -2.734394 0.370560 H 0.336132 -2.511859 0.562018 H -3.558818 1.227257 0.271052 H -2.336887 0.853406 1.511695 H -1.847091 2.879627 0.486516 O 1.594125 -0.615635 -0.010613 H 0.364248 0.699412 -1.039091 H 0.358254 0.880599 0.705425 N 2.741344 0.148253 -0.025611 O 3.736580 -0.499813 0.062939 O 2.618519 1.336978 -0.124389 Rotational constants (GHz): 2.0791600 0.5827700 0.4666600 Vibrational harmonic frequencies (cm-1): 23.5245 48.6900 80.0788 107.7533 126.9440 175.3747 215.3754 254.0850 279.5566 307.1227 326.6005 368.3208 457.3573 534.9816 620.3452 652.6965 733.7167 763.3351 823.4864 833.7193 952.7936 965.4200 983.6535 993.1582 1026.4338 1058.9031 1074.1828 1090.7905 1127.4283 1133.2038 1207.5936 1233.0752 1261.4445 1284.2077 1322.8875 1378.5918 1434.1807 1442.9524 1450.7196 1492.3364 1527.6366 1744.4928 1759.1416 2890.9678 3041.1580 3090.0701 3100.7429 3137.2506 3191.8343 3282.5255 3893.2208 Zero-point correction (Hartree): 0.141944 isoprene5NO3-4-OH-3-oxy.chmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97528173 Electronic state : 2-A Cartesian coordinates (Angs): C -0.613377 2.139165 -0.372000 C -0.499630 0.826543 -0.257667 C -1.280752 0.026716 0.773560 C 0.382531 0.035126 -1.173961 O -2.216072 0.771881 1.435166 C -1.884636 -1.270011 0.212711 H -0.588515 -0.288566 1.580919 O -2.632509 -1.037475 -0.959414 H -1.289690 2.697860 0.258868 H -0.025961 2.682981 -1.099923 H -1.090940 -1.965566 -0.055480 H -2.491454 -1.722292 0.999850 H -3.384621 -0.477490 -0.747633 O 1.245788 -0.861827 -0.442024 H -0.203900 -0.653160 -1.781707 H 0.975302 0.678248 -1.817547 N 2.337660 -0.251317 0.159856 O 2.556409 0.892915 -0.112592 O 2.935301 -0.982748 0.884840 Rotational constants (GHz): 1.8359900 0.6936500 0.6322000 Vibrational harmonic frequencies (cm-1): 46.1348 54.8681 67.1108 96.2063 106.3951 195.1794 207.5331 307.9765 332.0224 359.6049 404.3289 436.5668 453.7255 545.7697 627.0086 697.8115 712.1888 745.0426 819.7130 822.5467 894.5707 924.2761 946.6370 994.4403 1004.8396 1024.7047 1033.5682 1069.2293 1090.3007 1151.5813 1184.9396 1241.0329 1292.0696 1333.1955 1364.5700 1384.8742 1406.8099 1413.9353 1450.8835 1491.5606 1514.9195 1751.6128 1763.5147 2900.1763 3069.2973 3108.8987 3136.3743 3171.2475 3175.7462 3267.6971 3866.2557 Zero-point correction (Hartree): 0.142298 isoprene5NO3-4-OH-3-oxy.chmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96949256 Electronic state : 2-A Cartesian coordinates (Angs): C 0.648865 2.332058 0.283034 C 0.591970 1.010358 0.323311 C 1.527452 0.131776 -0.499652 C -0.375450 0.315317 1.232422 O 2.481472 0.849811 -1.156696 C 2.131728 -1.063948 0.278859 H 0.952622 -0.336539 -1.325445 O 1.359143 -2.239107 0.211713 H 1.377374 2.838558 -0.333367 H -0.036376 2.933735 0.865420 H 3.088265 -1.292783 -0.184756 H 2.318150 -0.765434 1.316553 H 0.432099 -2.056424 0.389616 O -1.149980 -0.690365 0.541963 H 0.135835 -0.285349 1.986182 H -1.039683 1.017619 1.727284 N -2.169941 -0.190312 -0.270599 O -2.429616 0.970934 -0.169638 O -2.659280 -1.025594 -0.959236 Rotational constants (GHz): 1.5427500 0.8233100 0.6447700 Vibrational harmonic frequencies (cm-1): 38.6554 50.9665 66.4474 95.5584 129.6348 195.4638 253.9815 286.3331 327.3435 335.9643 382.1525 418.9112 447.4673 515.3155 606.3679 670.4580 695.0590 758.0184 797.5429 819.1194 912.0184 914.2224 964.5985 992.5080 1002.6185 1011.4025 1063.1498 1072.5676 1119.2349 1142.9858 1199.7623 1249.0388 1299.6057 1335.7730 1348.8953 1367.8821 1409.9583 1419.3926 1450.5795 1487.4336 1523.4594 1745.7389 1778.2093 2888.0227 3028.0420 3093.3089 3143.2130 3166.1705 3176.6768 3269.8357 3862.8426 Zero-point correction (Hartree): 0.141998 isoprene5NO3-4-OH-3-oxy.chmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97529495 Electronic state : 2-A Cartesian coordinates (Angs): C -0.719372 2.136888 -0.278070 C -0.509123 0.832784 -0.213357 C -1.194752 -0.043210 0.814183 C 0.396049 0.139369 -1.185956 O -2.204227 0.566767 1.486252 C -1.874628 -1.285524 0.135736 H -0.463840 -0.478606 1.512250 O -2.628854 -0.933432 -0.987796 H -1.421157 2.621322 0.386278 H -0.196715 2.749476 -1.000866 H -1.074821 -1.943260 -0.200495 H -2.463850 -1.800755 0.894868 H -3.342803 -0.346743 -0.722354 O 1.271129 -0.808647 -0.539202 H -0.178396 -0.502410 -1.854170 H 0.978609 0.845877 -1.770172 N 2.335035 -0.238695 0.146421 O 2.945521 -1.029390 0.794179 O 2.520015 0.935217 0.008379 Rotational constants (GHz): 1.8629200 0.6956900 0.6394000 Vibrational harmonic frequencies (cm-1): 39.1084 56.6773 65.0511 100.3169 114.0781 187.8906 207.7730 284.6680 331.4562 366.0007 389.7066 431.9275 443.9928 560.2446 614.1687 669.3647 700.9371 736.0625 796.4839 823.0805 884.9597 906.9839 924.8599 983.2445 989.0323 1007.6039 1048.0290 1086.7262 1124.9986 1174.5571 1230.0342 1270.7245 1299.4599 1358.6368 1367.3580 1384.6117 1406.6310 1416.2210 1455.0314 1490.9266 1513.9858 1752.8607 1764.3801 2982.9803 3081.1401 3101.8047 3141.0129 3165.8520 3172.2847 3262.0383 3868.2841 Zero-point correction (Hartree): 0.142468 isoprene5NO3-4-OH-3-oxy.chmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97300484 Electronic state : 2-A Cartesian coordinates (Angs): C -0.603284 2.129930 -0.414608 C -0.502856 0.819365 -0.273054 C -1.288662 0.050563 0.778370 C 0.374167 0.001463 -1.169861 O -2.193435 0.824562 1.450145 C -1.910101 -1.241349 0.247305 H -0.585134 -0.258403 1.577618 O -2.639553 -0.917425 -0.920541 H -1.277819 2.707126 0.200968 H -0.009653 2.652064 -1.153274 H -1.121481 -1.969288 0.033135 H -2.557468 -1.640040 1.030282 H -3.192911 -1.660196 -1.169947 O 1.239535 -0.878877 -0.418428 H -0.215498 -0.702075 -1.756242 H 0.965800 0.625530 -1.832913 N 2.336962 -0.256851 0.160037 O 2.932789 -0.969134 0.905900 O 2.563145 0.876300 -0.149425 Rotational constants (GHz): 1.8405600 0.6925900 0.6345000 Vibrational harmonic frequencies (cm-1): 46.5311 55.4760 68.3310 96.5456 123.0090 197.2167 206.8158 209.3242 325.9315 339.9618 407.9761 439.9913 458.7033 549.0498 626.2373 697.0604 707.5712 747.1395 822.5845 823.4711 923.4359 929.2826 971.9228 994.1262 1007.0385 1030.4128 1069.2102 1087.7689 1130.7804 1157.0528 1227.0272 1249.1954 1274.9424 1298.6283 1343.3089 1365.3374 1409.6546 1443.1294 1451.0290 1491.7980 1525.4036 1754.4539 1762.8237 2908.7934 3043.3711 3099.2820 3111.6418 3171.8006 3176.4004 3269.2615 3897.5757 Zero-point correction (Hartree): 0.142442 isoprene5NO3-4-OH-3-oxy.chmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97336913 Electronic state : 2-A Cartesian coordinates (Angs): C -0.885760 2.204804 -0.603020 C -0.613216 0.922677 -0.421755 C -1.313773 0.108343 0.650898 C 0.391962 0.219995 -1.290010 O -2.088203 0.839192 1.495437 C -2.206250 -1.044940 0.096634 H -0.564275 -0.400866 1.285442 O -1.502759 -1.931347 -0.734009 H -1.635543 2.702938 -0.005095 H -0.359715 2.786363 -1.348793 H -2.657578 -1.546547 0.953997 H -2.994074 -0.603709 -0.511300 H -0.817292 -2.377773 -0.228008 O 1.181931 -0.732917 -0.546462 H -0.093747 -0.424569 -2.017961 H 1.046075 0.927564 -1.792147 N 2.145874 -0.170876 0.278383 O 2.659802 -0.968884 0.999237 O 2.351385 1.002389 0.175634 Rotational constants (GHz): 1.5381400 0.8151500 0.6937800 Vibrational harmonic frequencies (cm-1): 32.9508 56.0729 59.1516 89.9722 147.8918 184.8187 209.8849 274.0504 338.3748 349.0875 368.0728 399.6874 434.9315 550.2526 588.1938 668.1576 698.4665 720.8230 770.7287 822.7038 854.3155 924.7897 950.8678 987.3190 1008.8914 1024.3577 1074.8699 1082.3839 1110.3870 1138.3813 1234.8406 1268.3307 1306.3753 1347.6124 1371.1238 1390.0392 1407.8337 1412.0722 1454.1109 1477.8231 1514.1015 1747.7973 1762.9375 2919.6421 3072.6845 3121.0360 3139.1860 3172.4176 3174.8864 3264.0732 3858.1879 Zero-point correction (Hartree): 0.142016 isoprene5NO3-4-OH-3-oxy.chmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97050026 Electronic state : 2-A Cartesian coordinates (Angs): C 0.520214 2.461368 0.001178 C 0.342294 1.172059 0.236313 C 1.199952 0.109698 -0.428911 C -0.703563 0.704471 1.210431 O 2.080639 0.590475 -1.340058 C 2.038205 -0.678213 0.630416 H 0.566352 -0.652242 -0.911481 O 2.668020 -1.808230 0.110549 H 1.305753 2.796281 -0.660959 H -0.115383 3.207516 0.460105 H 2.815448 -0.013414 1.003461 H 1.362031 -0.928698 1.452202 H 2.010316 -2.468239 -0.123324 O -1.270762 -0.569644 0.851093 H -0.272824 0.480082 2.185967 H -1.491860 1.442658 1.333346 N -2.141556 -0.527600 -0.230707 O -2.473300 -1.609765 -0.599649 O -2.451042 0.548783 -0.649551 Rotational constants (GHz): 1.5224000 0.7738900 0.6279000 Vibrational harmonic frequencies (cm-1): 25.0104 55.0340 60.6810 95.0771 104.6051 178.6317 227.8668 291.6898 303.4791 334.6681 381.8751 387.8485 469.0663 492.6201 589.8773 659.5165 709.6903 738.4036 820.9610 829.9696 872.0369 917.2871 924.9742 985.3323 989.6737 1014.0221 1069.8767 1087.3850 1134.0292 1164.2394 1261.5277 1265.0710 1297.6238 1345.8407 1364.3495 1395.2686 1408.2883 1421.5993 1449.5739 1488.1716 1499.2066 1749.7672 1766.4684 2963.8455 3057.5485 3099.6997 3135.6947 3157.2152 3173.0549 3265.7492 3873.3420 Zero-point correction (Hartree): 0.142054 isoprene5NO3-4-OH-3-oxy.chmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96975700 Electronic state : 2-A Cartesian coordinates (Angs): C 0.351147 2.425111 0.025719 C 0.319187 1.125498 0.272568 C 1.296851 0.159823 -0.376841 C -0.681644 0.551145 1.233516 O 2.121788 0.756554 -1.283061 C 2.090446 -0.680284 0.630307 H 0.731361 -0.573063 -0.986278 O 2.696363 -1.731126 -0.081047 H 1.094790 2.847779 -0.634425 H -0.375432 3.093149 0.469506 H 2.827871 -0.029521 1.109525 H 1.412293 -1.069396 1.394934 H 3.429265 -2.087708 0.423452 O -1.247907 -0.686407 0.764483 H -0.216167 0.239951 2.167920 H -1.471929 1.264266 1.452322 N -2.200790 -0.541262 -0.238026 O -2.555508 -1.581564 -0.692331 O -2.550040 0.569495 -0.513342 Rotational constants (GHz): 1.5792200 0.7409300 0.6084500 Vibrational harmonic frequencies (cm-1): 26.1941 45.9378 60.1080 91.8863 106.4130 141.4675 183.5976 228.1850 315.8706 337.6691 399.3570 414.2714 479.4127 484.0492 599.3244 666.3869 703.2388 747.5813 821.6689 856.0096 915.7529 922.1046 964.5993 991.7484 1011.5437 1033.2130 1080.7713 1101.4561 1136.2499 1148.1608 1226.6311 1253.9850 1288.0767 1306.9854 1346.9804 1364.7214 1409.8731 1433.3640 1454.1519 1488.0141 1510.9909 1748.6578 1767.6279 2913.8579 3038.2247 3081.0654 3104.2350 3159.5338 3174.0438 3266.4665 3906.2503 Zero-point correction (Hartree): 0.141834 isoprene5NO3-4-OH-3-oxy.chpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97111352 Electronic state : 2-A Cartesian coordinates (Angs): C 0.644485 2.208736 0.117053 C 0.521427 0.891665 0.168884 C 1.327442 -0.011697 -0.758232 C -0.419467 0.276026 1.173638 O 2.349450 0.647324 -1.383473 C 1.799412 -1.305788 -0.095201 H 0.681816 -0.321062 -1.602240 O 2.359931 -0.963108 1.159529 H 1.307811 2.680960 -0.592898 H 0.078017 2.844382 0.785733 H 0.956432 -1.991665 0.020693 H 2.538423 -1.760673 -0.756769 H 2.798350 -1.729172 1.535291 O -1.815743 0.432369 0.818278 H -0.219312 -0.771977 1.368562 H -0.377427 0.823868 2.110975 N -2.236336 -0.360473 -0.218389 O -1.440313 -1.131054 -0.691718 O -3.372019 -0.186156 -0.524803 Rotational constants (GHz): 1.8307400 0.7063700 0.6592200 Vibrational harmonic frequencies (cm-1): 31.6440 60.0360 83.3271 114.6167 121.4100 193.2410 242.6682 258.8833 274.6145 351.0194 396.2993 437.8576 447.7398 558.7508 616.1071 695.2222 730.9510 778.5590 819.4455 826.7336 923.2476 943.7204 974.0209 1001.7700 1007.5778 1032.4330 1050.2448 1082.3895 1134.3917 1154.6526 1221.2193 1244.8354 1266.0509 1300.6930 1335.5266 1373.0312 1422.6043 1438.5276 1442.6862 1494.9447 1530.8305 1740.8850 1750.0927 2928.7782 3054.8824 3104.1457 3134.5168 3172.2621 3192.7604 3265.4261 3895.6744 Zero-point correction (Hartree): 0.142736 isoprene5NO3-4-OH-3-oxy.chpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97239177 Electronic state : 2-A Cartesian coordinates (Angs): C 0.265023 0.743003 1.769293 C 0.446362 0.132812 0.608739 C 1.444183 0.633684 -0.413535 C -0.358146 -1.082381 0.216392 O 1.856712 1.911416 -0.240757 C 2.769454 -0.210081 -0.365828 H 1.038810 0.496135 -1.427131 O 2.484983 -1.586107 -0.338575 H 0.820334 1.639346 2.009590 H -0.463177 0.384731 2.485596 H 3.343031 0.006317 -1.262709 H 3.335404 0.106196 0.511150 H 2.445057 -1.882088 0.573478 O -1.763970 -0.912268 0.470497 H -0.202382 -1.350215 -0.825868 H -0.124819 -1.946795 0.834502 N -2.366747 0.020801 -0.352952 O -1.703440 0.491251 -1.234941 O -3.502570 0.233025 -0.071013 Rotational constants (GHz): 2.0223500 0.6554100 0.6075400 Vibrational harmonic frequencies (cm-1): 38.4055 53.0629 75.9393 103.5715 111.9481 174.3644 252.0580 269.9644 283.7198 325.5200 374.8650 386.1351 425.5963 557.5325 591.8651 682.5614 712.1531 732.1966 805.7780 823.5860 883.6268 927.8803 948.8157 994.1024 1003.6535 1017.8497 1064.2369 1093.7423 1117.1317 1163.0365 1238.2966 1250.1966 1311.4775 1356.9985 1376.4882 1388.3472 1395.7527 1433.3718 1437.7002 1486.2014 1508.7040 1747.6901 1761.6127 2987.1891 3080.5273 3111.6456 3159.4041 3160.5420 3169.0675 3259.2242 3889.4635 Zero-point correction (Hartree): 0.142396 isoprene5NO3-4-OH-3-oxy.chptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97328182 Electronic state : 2-A Cartesian coordinates (Angs): C 0.719940 2.216526 0.001098 C 0.532495 0.910538 0.118819 C 1.300525 -0.073855 -0.755622 C -0.434936 0.395321 1.154673 O 2.349746 0.502125 -1.411307 C 1.749412 -1.340700 -0.004023 H 0.648420 -0.436006 -1.573401 O 2.338313 -1.032612 1.240067 H 1.403161 2.619326 -0.732753 H 0.186488 2.913131 0.635278 H 0.888795 -1.971611 0.203793 H 2.432915 -1.886835 -0.656554 H 3.150022 -0.539412 1.092779 O -1.822229 0.529279 0.757783 H -0.246721 -0.631026 1.451896 H -0.407736 1.028217 2.037385 N -2.239150 -0.364004 -0.195530 O -3.370161 -0.214424 -0.529827 O -1.443907 -1.183710 -0.579139 Rotational constants (GHz): 1.8159200 0.7093300 0.6563000 Vibrational harmonic frequencies (cm-1): 32.9015 63.9578 87.1724 98.2056 122.7311 190.2450 254.1411 270.6586 321.4613 353.6326 399.5345 434.7093 444.3019 553.9792 611.8821 694.7736 731.0241 774.5977 813.2707 825.8603 877.5201 924.5295 956.0589 1002.0616 1006.4600 1017.6742 1033.1676 1048.1114 1088.5936 1148.8924 1191.8490 1231.6602 1289.1327 1331.8613 1371.4748 1383.4942 1408.4643 1421.5883 1441.5797 1492.6469 1524.0452 1737.7744 1751.1744 2921.1376 3077.1779 3133.7838 3156.3266 3172.1655 3189.9582 3264.5356 3868.5906 Zero-point correction (Hartree): 0.142482 isoprene5NO3-4-OH-3-oxy.chptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97111352 Electronic state : 2-A Cartesian coordinates (Angs): C 0.644465 2.208756 0.117054 C 0.521426 0.891685 0.168892 C 1.327446 -0.011669 -0.758229 C -0.419459 0.276037 1.173645 O 2.349511 0.647333 -1.383407 C 1.799341 -1.305796 -0.095219 H 0.681840 -0.320976 -1.602272 O 2.359908 -0.963173 1.159510 H 1.307779 2.680988 -0.592904 H 0.077990 2.844399 0.785730 H 0.956319 -1.991623 0.020682 H 2.538315 -1.760725 -0.756795 H 2.798265 -1.729277 1.535265 O -1.815739 0.432355 0.818286 H -0.219285 -0.771963 1.368569 H -0.377427 0.823880 2.110982 N -2.236319 -0.360473 -0.218398 O -3.372005 -0.186167 -0.524811 O -1.440285 -1.131032 -0.691746 Rotational constants (GHz): 1.8307300 0.7063800 0.6592200 Vibrational harmonic frequencies (cm-1): 31.6650 60.0564 83.3354 114.6261 121.4188 193.2500 242.7524 258.8888 274.6177 351.0157 396.3086 437.8581 447.7357 558.7551 616.1066 695.2220 730.9500 778.5590 819.4438 826.7333 923.2468 943.7196 974.0226 1001.7715 1007.5778 1032.4260 1050.2431 1082.3933 1134.3951 1154.6469 1221.2197 1244.8404 1266.0534 1300.6967 1335.5271 1373.0317 1422.6068 1438.5332 1442.6852 1494.9476 1530.8375 1740.8870 1750.0859 2928.7832 3054.8863 3104.1520 3134.5169 3172.2659 3192.7571 3265.4312 3895.6578 Zero-point correction (Hartree): 0.142737 isoprene5NO3-4-OH-3-oxy.chtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97314993 Electronic state : 2-A Cartesian coordinates (Angs): C 1.546570 2.105468 0.406061 C 0.927302 0.972176 0.122400 C 1.567172 -0.114440 -0.726307 C -0.433082 0.673786 0.668002 O 2.862738 0.154280 -1.068195 C 1.406498 -1.514479 -0.133040 H 1.046611 -0.135818 -1.703988 O 1.874819 -1.468382 1.199631 H 2.552371 2.289244 0.057373 H 1.064312 2.868601 1.002131 H 0.354426 -1.814283 -0.174502 H 1.993713 -2.200954 -0.745581 H 1.940190 -2.359369 1.549145 O -1.247907 0.314968 -0.473129 H -0.407477 -0.168102 1.359894 H -0.866113 1.538630 1.164551 N -2.524256 -0.099103 -0.151011 O -2.836261 -0.078695 1.006193 O -3.165266 -0.429582 -1.098831 Rotational constants (GHz): 1.8580600 0.6263400 0.5812800 Vibrational harmonic frequencies (cm-1): 44.9210 55.3053 69.6643 119.8180 136.4999 164.6434 209.3798 218.2683 261.2537 324.4442 375.2768 427.5311 459.7355 552.2321 618.4119 686.0239 740.8434 772.7376 822.2245 828.1731 934.2836 957.3448 983.4295 995.5499 1025.6416 1035.7256 1064.1323 1085.0277 1135.8339 1157.8695 1227.5802 1248.9796 1259.6604 1283.1277 1341.6642 1367.0253 1418.3828 1441.2147 1455.7900 1510.5251 1525.5701 1755.2882 1758.0960 2919.4168 3039.7996 3095.3789 3096.9112 3156.4952 3178.2062 3270.8986 3896.3343 Zero-point correction (Hartree): 0.142405 isoprene5NO3-4-OH-3-oxy.chttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97314994 Electronic state : 2-A Cartesian coordinates (Angs): C 1.546337 2.105623 0.406137 C 0.927259 0.972167 0.122643 C 1.567283 -0.114265 -0.726216 C -0.433083 0.673594 0.668172 O 2.862869 0.154530 -1.067890 C 1.406545 -1.514470 -0.133370 H 1.046803 -0.135449 -1.703969 O 1.874574 -1.468722 1.199439 H 2.552009 2.289541 0.057171 H 1.063971 2.868718 1.002163 H 0.354500 -1.814351 -0.175103 H 1.993919 -2.200752 -0.745965 H 1.941165 -2.359891 1.548258 O -1.247866 0.315067 -0.473057 H -0.407461 -0.168483 1.359830 H -0.866077 1.538299 1.165004 N -2.524232 -0.099151 -0.151044 O -3.165274 -0.429338 -1.098939 O -2.836211 -0.078971 1.006163 Rotational constants (GHz): 1.8580000 0.6263600 0.5812700 Vibrational harmonic frequencies (cm-1): 44.9286 55.2936 69.6694 119.8459 136.5117 164.6514 209.1307 218.2421 261.2590 324.4404 375.2898 427.5533 459.7266 552.2588 618.3864 686.0292 740.8462 772.7434 822.2165 828.1619 934.3286 957.2889 983.4449 995.5268 1025.6383 1035.7384 1064.1629 1084.9954 1135.8369 1157.8559 1227.6448 1248.9356 1259.6957 1283.1837 1341.6723 1367.0494 1418.3879 1441.2221 1455.7735 1510.5398 1525.5677 1755.2436 1758.1095 2919.2177 3039.7599 3095.3866 3096.9442 3156.4668 3178.2250 3270.9551 3896.3191 Zero-point correction (Hartree): 0.142404 isoprene5NO3-4-OH-3-oxy.chttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97403709 Electronic state : 2-A Cartesian coordinates (Angs): C 2.135207 1.924435 0.127603 C 1.249364 0.943120 0.064178 C 1.632278 -0.461955 -0.370460 C -0.178113 1.154247 0.464242 O 2.949546 -0.599351 -0.684733 C 1.202331 -1.581934 0.612172 H 1.108023 -0.685504 -1.321904 O -0.194589 -1.747719 0.708821 H 3.173666 1.751743 -0.115525 H 1.839802 2.921076 0.427599 H 1.700711 -2.497960 0.291227 H 1.554008 -1.328755 1.612111 H -0.531046 -2.143735 -0.100580 O -0.975216 0.624012 -0.616188 H -0.423870 0.602628 1.369119 H -0.409914 2.208000 0.604075 N -2.218626 0.168201 -0.232636 O -2.715925 -0.563475 -1.034879 O -2.654741 0.552486 0.811471 Rotational constants (GHz): 1.8657600 0.7610500 0.6292200 Vibrational harmonic frequencies (cm-1): 41.4338 55.8510 71.6582 124.5082 152.0091 194.2066 231.9503 280.5564 302.1748 344.8115 361.1283 404.6485 428.7679 553.1843 619.8866 641.4085 736.9982 765.8809 786.6469 823.6721 923.6073 951.2801 961.3399 994.2509 1021.9508 1044.0200 1063.8659 1081.1008 1108.3254 1123.2452 1210.1184 1251.4989 1277.2400 1330.2093 1367.6781 1384.2133 1402.9962 1425.3486 1455.5683 1503.8998 1511.5686 1749.3133 1757.5662 2897.4321 3071.3912 3104.4269 3129.0883 3159.2921 3176.6277 3268.6062 3856.6789 Zero-point correction (Hartree): 0.142352 isoprene5NO3-4-OH-3-oxy.clmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97167559 Electronic state : 2-A Cartesian coordinates (Angs): C -1.780229 1.748532 -0.645282 C -0.856068 1.070519 0.017414 C -1.195397 -0.186458 0.793233 C 0.556986 1.571247 0.068119 O -2.502610 -0.285014 1.138573 C -0.961420 -1.487588 -0.073307 H -0.534573 -0.308679 1.661460 O -1.699162 -1.488026 -1.254717 H -2.813313 1.431154 -0.638165 H -1.528789 2.642868 -1.200034 H 0.089996 -1.517718 -0.349595 H -1.189529 -2.341678 0.566106 H -2.636076 -1.524450 -1.043612 O 1.483450 0.733611 -0.667067 H 0.634317 2.525560 -0.446069 H 0.918759 1.677428 1.088203 N 2.174504 -0.206887 0.066449 O 1.939486 -0.297976 1.241437 O 2.935642 -0.841819 -0.591288 Rotational constants (GHz): 1.6968000 0.7798200 0.6838000 Vibrational harmonic frequencies (cm-1): 39.8917 60.5743 73.7702 100.2257 117.5463 186.4136 223.7018 281.7277 291.0081 332.6869 381.3010 411.9422 453.6430 589.0488 609.9901 693.9519 704.9473 751.2026 782.5583 817.4337 867.6441 912.5038 931.7881 980.8386 999.9826 1011.2242 1039.4279 1048.0026 1138.4441 1200.9019 1233.1127 1265.7826 1322.0689 1366.3404 1373.4482 1391.2028 1414.9692 1417.9889 1451.4087 1485.8253 1494.0633 1748.3189 1751.4417 3014.7159 3079.2448 3116.0852 3160.8027 3170.8430 3175.6196 3266.2443 3871.8396 Zero-point correction (Hartree): 0.142626 isoprene5NO3-4-OH-3-oxy.clmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97240334 Electronic state : 2-A Cartesian coordinates (Angs): C 1.885113 -1.934037 -0.575621 C 1.033326 -1.134343 0.049342 C 1.392218 0.300230 0.388112 C -0.300394 -1.655498 0.503407 O 2.724096 0.553216 0.401253 C 0.824074 1.297707 -0.696761 H 0.926332 0.601713 1.334410 O 0.525004 2.553550 -0.179856 H 2.870560 -1.582436 -0.848850 H 1.626045 -2.957698 -0.812354 H 1.590774 1.422490 -1.459813 H -0.036260 0.819702 -1.172358 H -0.247999 2.478840 0.389109 O -1.416627 -1.203505 -0.308844 H -0.348621 -2.732761 0.370479 H -0.505851 -1.406617 1.542457 N -1.997478 -0.015412 0.058073 O -1.544809 0.568096 1.011718 O -2.899996 0.306179 -0.644329 Rotational constants (GHz): 1.5080200 0.9389400 0.6563300 Vibrational harmonic frequencies (cm-1): 53.5882 67.0926 82.8466 116.2398 146.1482 221.3102 243.5806 279.9218 330.6724 347.1150 394.6680 428.9366 468.5109 520.3238 601.5918 687.3300 700.3537 776.2540 819.2424 838.1726 881.8768 920.3888 938.3913 989.4558 1007.8015 1013.4394 1043.2218 1083.6369 1154.5378 1200.2302 1247.8335 1266.1893 1319.6524 1360.9270 1365.3298 1401.6307 1407.1391 1414.3506 1448.3650 1487.0814 1509.5741 1742.9392 1747.7467 3022.9965 3066.7286 3113.4605 3131.2087 3169.9946 3172.3970 3261.9014 3849.7112 Zero-point correction (Hartree): 0.143215 isoprene5NO3-4-OH-3-oxy.clpmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97592077 Electronic state : 2-A Cartesian coordinates (Angs): C -0.371859 2.092590 -0.809930 C -0.384128 1.183805 0.153199 C -1.584879 0.291453 0.386742 C 0.782923 1.012561 1.078338 O -2.759979 0.787768 -0.064673 C -1.438708 -1.075230 -0.387402 H -1.675118 -0.008051 1.441764 O -2.453247 -1.966698 -0.049390 H -1.240333 2.244789 -1.436805 H 0.499491 2.709454 -0.984825 H -1.414754 -0.836981 -1.454259 H -0.491320 -1.520884 -0.092035 H -3.300769 -1.566450 -0.264699 O 1.369368 -0.303922 0.985260 H 1.545313 1.767483 0.910723 H 0.468278 1.038768 2.121460 N 2.157921 -0.501800 -0.140340 O 2.463377 0.459897 -0.783551 O 2.440939 -1.645371 -0.310725 Rotational constants (GHz): 1.6427800 0.7684400 0.6060100 Vibrational harmonic frequencies (cm-1): 27.4037 50.7567 67.5287 99.0659 133.6945 178.3356 223.2748 301.6177 322.4305 334.0159 381.7412 412.8476 460.4845 518.4575 599.1671 672.3995 695.9222 767.5867 815.8036 823.3375 875.5071 903.9118 922.9838 985.4909 1001.2982 1012.4928 1068.9533 1081.9120 1132.9370 1195.6621 1221.9868 1257.0252 1306.8148 1347.2800 1366.9909 1384.1564 1413.0229 1426.8548 1448.9760 1487.7945 1510.3886 1746.8955 1763.9070 2988.0963 3057.1546 3101.3750 3150.2516 3167.1773 3171.1007 3261.3334 3865.3238 Zero-point correction (Hartree): 0.142410 isoprene5NO3-4-OH-3-oxy.clppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97556082 Electronic state : 2-A Cartesian coordinates (Angs): C -1.153201 1.784522 -0.882130 C -0.877190 1.001245 0.148308 C -1.789848 -0.135800 0.557763 C 0.332268 1.244580 1.000344 O -2.909080 -0.237544 -0.202567 C -1.087179 -1.536234 0.353919 H -2.032120 -0.079616 1.629918 O -0.349279 -1.590578 -0.829305 H -2.052309 1.644697 -1.465407 H -0.477378 2.579718 -1.167116 H -0.388180 -1.672208 1.174655 H -1.861176 -2.303426 0.404289 H -0.930300 -1.446994 -1.582025 O 1.238010 0.126048 1.049172 H 0.865209 2.135261 0.678756 H 0.059228 1.348644 2.051315 N 1.991095 -0.065072 -0.104918 O 1.926503 0.776816 -0.952195 O 2.635129 -1.062299 -0.072503 Rotational constants (GHz): 1.8136600 0.8922900 0.7504300 Vibrational harmonic frequencies (cm-1): 41.7990 79.7277 94.5752 121.0517 133.0368 201.2362 239.4639 292.4908 323.5344 345.3809 371.7575 424.7482 456.5659 580.7832 600.5407 676.8881 708.1623 757.6703 805.3518 819.7786 879.3209 901.2364 919.8595 979.1998 998.7730 1006.2635 1057.6041 1078.7631 1140.5447 1196.2803 1234.1439 1265.2657 1317.1774 1362.4444 1367.8244 1393.3686 1414.2247 1415.9630 1451.2692 1484.2687 1505.9871 1750.8340 1775.1077 2982.1575 3077.6550 3091.3658 3158.0234 3159.2040 3176.3959 3266.9658 3864.3214 Zero-point correction (Hartree): 0.142947 isoprene5NO3-4-OH-3-oxy.clpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97452762 Electronic state : 2-A Cartesian coordinates (Angs): C -0.505420 2.161726 -0.253688 C -0.669834 0.987235 0.339271 C -1.931186 0.166978 0.144311 C 0.373847 0.450179 1.274131 O -2.851156 0.756095 -0.649223 C -1.673551 -1.247514 -0.525435 H -2.366974 -0.104558 1.119002 O -1.117956 -2.153888 0.380139 H -1.264812 2.557614 -0.913450 H 0.390726 2.745235 -0.091979 H -2.645274 -1.626689 -0.830534 H -1.047778 -1.095925 -1.406694 H -0.159458 -2.077024 0.360394 O 1.174309 -0.587872 0.648810 H 1.033492 1.229423 1.642440 H -0.067028 -0.087210 2.112797 N 2.137838 -0.133801 -0.246529 O 2.427157 1.024294 -0.210747 O 2.567535 -1.003114 -0.936207 Rotational constants (GHz): 1.6638700 0.8292500 0.6513700 Vibrational harmonic frequencies (cm-1): 35.3743 45.7495 65.0826 112.7911 152.6314 200.8958 248.3367 267.3777 335.7416 345.4036 412.7019 438.0457 489.5694 521.1290 594.9041 666.4115 694.9951 740.8070 779.2362 821.0656 848.9975 919.3216 969.1567 986.9122 1012.2403 1016.9558 1048.6558 1067.3189 1132.3278 1187.7617 1240.1669 1256.9121 1314.0158 1361.4052 1369.3510 1389.9246 1412.2575 1422.7152 1445.6530 1490.7102 1507.8320 1738.8639 1772.5354 2967.1572 3073.1818 3109.2590 3153.2067 3175.8680 3177.7723 3269.1467 3857.0378 Zero-point correction (Hartree): 0.142757 isoprene5NO3-4-OH-3-oxy.clptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97450056 Electronic state : 2-A Cartesian coordinates (Angs): C 0.551684 -1.853876 -0.915209 C 0.670493 -1.065339 0.142584 C 1.898906 -0.212075 0.382397 C -0.419702 -0.970610 1.165484 O 2.866563 -0.349453 -0.552292 C 1.573599 1.328735 0.457757 H 2.311492 -0.426428 1.383980 O 0.903046 1.805948 -0.664470 H 1.335965 -1.897071 -1.657940 H -0.330615 -2.463193 -1.059839 H 1.008391 1.490790 1.377623 H 2.530580 1.840953 0.533644 H -0.047462 1.791208 -0.515123 O -1.175150 0.255527 0.976372 H -1.096189 -1.818955 1.137743 H -0.034951 -0.844972 2.177185 N -2.039241 0.219888 -0.109953 O -2.259278 1.305410 -0.557617 O -2.466732 -0.839001 -0.452702 Rotational constants (GHz): 1.7685400 0.8646400 0.7129100 Vibrational harmonic frequencies (cm-1): 53.4223 62.8679 72.4235 107.2387 145.6001 204.0965 227.0258 290.7806 327.6580 350.3949 406.8500 435.8008 471.0047 568.8154 592.2425 675.9465 693.5781 759.9705 783.4571 828.1205 897.0378 901.8210 924.2859 975.1976 1002.1368 1015.6194 1040.7515 1045.8796 1138.5057 1201.4382 1232.0519 1254.7559 1305.6546 1360.8393 1378.8984 1391.1022 1403.8890 1422.9160 1445.0839 1496.2223 1498.9787 1745.5598 1764.4105 2944.3349 3071.5147 3106.4264 3140.9553 3174.8181 3175.9055 3267.9643 3852.7912 Zero-point correction (Hartree): 0.142693 isoprene5NO3-4-OH-3-oxy.clptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97442698 Electronic state : 2-A Cartesian coordinates (Angs): C 1.306560 -1.625947 -1.070871 C 0.905653 -0.952082 -0.006145 C 1.679436 0.246413 0.512722 C -0.282543 -1.386310 0.796442 O 3.025326 0.112135 0.461959 C 1.400122 1.517800 -0.383978 H 1.344967 0.521491 1.525259 O 0.033101 1.752740 -0.534759 H 2.217926 -1.354108 -1.588025 H 0.745997 -2.471924 -1.445700 H 1.928889 2.363076 0.056232 H 1.802678 1.307373 -1.372202 H -0.342160 2.105312 0.278167 O -1.212519 -0.316812 1.052926 H -0.797501 -2.224470 0.335552 H 0.018621 -1.658840 1.808608 N -2.031135 0.006193 -0.021577 O -2.674127 0.990692 0.172809 O -2.016386 -0.717567 -0.969918 Rotational constants (GHz): 1.8272100 0.8557800 0.7143700 Vibrational harmonic frequencies (cm-1): 61.2277 75.4707 106.1900 124.4139 149.2692 196.4070 214.8371 301.4841 304.6353 377.8385 425.0309 440.2421 459.7716 516.8854 602.1917 686.0648 705.8014 741.8818 772.4633 819.0321 841.9377 923.6921 965.0155 988.6996 999.8266 1022.6314 1072.6358 1085.2823 1152.1906 1180.2763 1254.4734 1264.5255 1309.2031 1351.6254 1368.3046 1395.6544 1401.1383 1416.9641 1453.7646 1484.8223 1508.7564 1753.7240 1771.9492 2974.1794 3083.0116 3093.2213 3153.6571 3162.9675 3166.5188 3254.0788 3854.9284 Zero-point correction (Hartree): 0.143048 isoprene5NO3-4-OH-3-oxy.clpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97212964 Electronic state : 2-A Cartesian coordinates (Angs): C 0.562629 -2.105507 -0.857939 C 0.451922 -1.209222 0.109619 C 1.561137 -0.217334 0.412601 C -0.756813 -1.150377 0.992116 O 2.803302 -0.680545 0.140225 C 1.393967 1.047478 -0.509835 H 1.486221 0.152194 1.447300 O 2.238238 2.099627 -0.162033 H 1.474136 -2.183715 -1.435523 H -0.245797 -2.788434 -1.083297 H 1.639698 0.740042 -1.524789 H 0.340447 1.332154 -0.469376 H 1.903963 2.537316 0.624446 O -1.361049 0.161651 1.008899 H -1.497861 -1.896048 0.719589 H -0.481168 -1.275978 2.039335 N -2.122313 0.456991 -0.113585 O -2.436377 1.604756 -0.169644 O -2.374176 -0.436326 -0.867691 Rotational constants (GHz): 1.5742200 0.8003000 0.6199200 Vibrational harmonic frequencies (cm-1): 30.2426 56.8991 70.4821 84.8456 112.6026 185.8944 219.0380 274.5571 305.1699 321.8150 353.2640 401.4334 482.0259 516.7055 594.0328 680.6633 701.8868 759.6568 822.5536 839.7247 888.7897 899.5920 924.2322 983.8615 996.0990 1009.7045 1067.2617 1070.1419 1158.9442 1196.3409 1244.6096 1274.0424 1305.6161 1357.4803 1368.3646 1390.3071 1405.9626 1413.1605 1449.6042 1485.6492 1490.7745 1751.3068 1763.1950 2977.6686 3075.0463 3098.2266 3143.3249 3166.9727 3169.7670 3259.9513 3883.2494 Zero-point correction (Hartree): 0.142346 isoprene5NO3-4-OH-3-oxy.clpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97085431 Electronic state : 2-A Cartesian coordinates (Angs): C 0.430626 -2.100012 -0.824324 C 0.410555 -1.186140 0.133398 C 1.590270 -0.261330 0.380733 C -0.762334 -1.051710 1.056887 O 2.784555 -0.789646 -0.017517 C 1.432432 1.043847 -0.439544 H 1.636945 0.051836 1.433491 O 2.392928 1.964404 0.009605 H 1.309201 -2.235011 -1.440647 H -0.423945 -2.738910 -1.003519 H 1.559692 0.788824 -1.495732 H 0.415992 1.409367 -0.276516 H 2.298363 2.785651 -0.477858 O -1.364806 0.260166 0.998281 H -1.515341 -1.810862 0.867142 H -0.449243 -1.100893 2.099610 N -2.142897 0.482126 -0.127630 O -2.431360 1.629065 -0.272417 O -2.436402 -0.463090 -0.799884 Rotational constants (GHz): 1.6174700 0.7811500 0.6112500 Vibrational harmonic frequencies (cm-1): 27.7790 53.3034 64.7978 80.3188 110.1247 158.9144 193.8692 226.5497 311.1566 322.6510 343.6325 401.2623 473.8794 508.1014 587.3905 681.7908 704.8623 767.1724 823.9290 857.5867 916.2292 925.3815 944.3652 989.5748 997.6999 1011.5908 1066.3566 1089.7765 1141.8685 1206.3363 1242.5640 1248.6937 1291.6750 1308.5783 1362.3604 1376.3496 1412.8654 1432.7029 1449.0774 1486.2184 1509.6178 1747.6221 1760.5224 3000.9287 3045.5425 3099.2927 3101.4784 3166.7419 3171.0438 3261.7752 3890.6392 Zero-point correction (Hartree): 0.142054 isoprene5NO3-4-OH-3-oxy.cltmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97479930 Electronic state : 2-A Cartesian coordinates (Angs): C 1.486659 -1.738723 -1.069983 C 0.993059 -1.020695 -0.073407 C 1.844907 -0.055024 0.724817 C -0.448760 -1.134532 0.316773 O 3.156471 -0.071717 0.401402 C 1.367996 1.437649 0.526639 H 1.708737 -0.232486 1.804623 O 1.252209 1.805679 -0.807930 H 2.526896 -1.649376 -1.349566 H 0.863256 -2.428601 -1.623688 H 0.424379 1.537138 1.068964 H 2.114643 2.077532 0.990125 H 0.454855 1.410762 -1.175158 O -1.111054 0.003793 -0.292487 H -0.901232 -2.047134 -0.062778 H -0.594529 -1.079865 1.396100 N -2.458381 0.118268 0.014915 O -2.934110 -0.727997 0.715372 O -2.969954 1.071755 -0.479114 Rotational constants (GHz): 1.9792900 0.6725300 0.5748700 Vibrational harmonic frequencies (cm-1): 40.2376 54.8261 64.4211 125.8652 145.1143 175.3667 218.9869 247.1777 302.3283 343.3351 394.2598 410.8253 458.2496 572.3373 585.7933 676.9558 718.2541 779.4683 785.7120 819.3257 898.8433 905.8591 947.0018 997.2650 1008.1832 1019.4519 1043.1541 1056.8821 1150.2008 1193.3694 1240.9135 1251.3618 1289.1920 1362.0563 1380.9845 1394.5578 1410.6354 1428.7648 1449.3594 1499.2063 1512.5508 1751.4187 1766.6097 2958.5877 3062.7409 3089.1127 3150.2161 3155.4574 3173.2086 3266.2314 3856.1726 Zero-point correction (Hartree): 0.142587 isoprene5NO3-4-OH-3-oxy.cltptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97576119 Electronic state : 2-A Cartesian coordinates (Angs): C -1.197303 2.186520 -0.806692 C -0.696850 1.193464 -0.088221 C -1.581080 0.107908 0.487042 C 0.762462 1.127489 0.237325 O -2.852537 0.487209 0.748835 C -1.756591 -1.073028 -0.545686 H -1.125916 -0.368841 1.367445 O -2.403897 -2.163949 0.027245 H -2.264149 2.263777 -0.969098 H -0.562965 2.956173 -1.225492 H -2.287971 -0.663647 -1.408931 H -0.761002 -1.387691 -0.847550 H -3.274689 -1.886427 0.326214 O 1.244363 -0.132517 -0.277772 H 1.315616 1.943165 -0.222432 H 0.928048 1.143348 1.315520 N 2.571464 -0.393713 0.016592 O 3.172827 0.440426 0.631802 O 2.945363 -1.443416 -0.399414 Rotational constants (GHz): 1.7465300 0.6274100 0.5009400 Vibrational harmonic frequencies (cm-1): 40.0105 55.8457 65.6488 120.2555 140.2429 158.0625 197.7181 249.2932 299.7874 331.1140 351.8121 392.9569 453.9472 517.2041 614.9900 647.8017 727.9370 778.2408 811.9416 821.7020 880.5991 915.4640 951.6650 997.8613 1002.6458 1028.2936 1071.1870 1083.3361 1131.8154 1198.5134 1221.6983 1252.0760 1284.6965 1348.7555 1366.5522 1384.7881 1419.9824 1427.3072 1456.3942 1506.9243 1508.5752 1751.8130 1764.7347 2996.0081 3057.9751 3081.8756 3148.9700 3162.1158 3171.9919 3260.8341 3865.8931 Zero-point correction (Hartree): 0.142335 isoprene5NO3-4-OH-3-oxy.cltptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97059101 Electronic state : 2-A Cartesian coordinates (Angs): C 1.233302 -2.181602 -0.811584 C 0.726316 -1.187176 -0.100003 C 1.604065 -0.094077 0.482693 C -0.732742 -1.134353 0.229596 O 2.875735 -0.507227 0.757587 C 1.766307 1.062694 -0.536084 H 1.141228 0.355748 1.372463 O 2.308100 2.168015 0.140432 H 2.300898 -2.256032 -0.968859 H 0.602261 -2.954966 -1.228786 H 2.417111 0.705546 -1.339926 H 0.775761 1.273998 -0.942522 H 2.439027 2.888188 -0.480062 O -1.232900 0.119033 -0.285819 H -1.279185 -1.956897 -0.226022 H -0.892945 -1.149045 1.308594 N -2.559922 0.365521 0.016224 O -3.148390 -0.472687 0.638062 O -2.948568 1.410603 -0.399781 Rotational constants (GHz): 1.7230400 0.6348900 0.5044400 Vibrational harmonic frequencies (cm-1): 39.0573 48.0985 61.6006 100.6520 124.9196 149.7870 166.1692 214.4729 253.3051 311.5385 337.7092 359.3149 467.0583 520.3343 601.1736 656.9248 741.3468 776.8531 821.8332 877.1014 924.6005 944.3518 953.4288 1000.2849 1002.7963 1026.3806 1070.1247 1094.8532 1139.9825 1203.1134 1241.5206 1249.2893 1276.6838 1297.5475 1361.6688 1383.8005 1421.5148 1434.1766 1456.3207 1506.6920 1513.3335 1752.3056 1762.9060 3005.0514 3045.7475 3082.4487 3107.1650 3149.0396 3172.2393 3261.6695 3892.5147 Zero-point correction (Hartree): 0.142073 isoprene5NO3-4-OH-3-oxy.clttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97204871 Electronic state : 2-A Cartesian coordinates (Angs): C -1.973628 1.951610 -0.337874 C -1.259855 0.949481 0.150653 C -1.845972 -0.435829 0.328829 C 0.163239 1.142435 0.580305 O -3.084287 -0.594788 -0.194397 C -0.968319 -1.564598 -0.342834 H -1.843559 -0.707020 1.398259 O 0.205168 -1.796222 0.393093 H -2.999488 1.807105 -0.646824 H -1.543049 2.938612 -0.444533 H -1.585294 -2.458534 -0.425533 H -0.675579 -1.227033 -1.333357 H 0.024977 -2.409741 1.108960 O 0.974388 0.658462 -0.511751 H 0.397341 2.192298 0.747210 H 0.398899 0.568957 1.472912 N 2.213771 0.164819 -0.150824 O 2.792618 -0.341631 -1.058844 O 2.566684 0.309557 0.984924 Rotational constants (GHz): 1.9372700 0.7647900 0.6271700 Vibrational harmonic frequencies (cm-1): 54.9400 59.2033 80.1246 123.2060 179.2542 212.8293 238.5572 273.3408 299.1912 317.0289 338.1163 377.9189 428.7423 535.4089 596.8948 658.1642 716.1764 770.4366 780.3305 818.9321 869.5504 941.1164 975.4064 1001.8460 1004.0922 1034.0351 1066.5355 1076.5528 1127.0925 1162.5065 1237.3964 1252.7191 1295.8287 1361.5177 1370.1442 1384.1655 1398.8905 1428.1097 1451.0716 1502.9121 1511.8123 1750.9456 1762.2891 2949.0645 3091.6405 3103.7109 3165.1546 3166.3483 3173.7014 3264.2225 3886.5783 Zero-point correction (Hartree): 0.142672 isoprene5NO3-4-OH-3-oxy.cltttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97213756 Electronic state : 2-A Cartesian coordinates (Angs): C 1.295437 -2.182891 -0.783922 C 0.741224 -1.198360 -0.094460 C 1.570989 -0.080262 0.509723 C -0.729340 -1.168877 0.180112 O 2.819057 -0.452302 0.872954 C 1.786640 1.041690 -0.577110 H 1.034564 0.403788 1.340191 O 2.316744 2.218989 -0.053526 H 2.370165 -2.236313 -0.895265 H 0.697830 -2.968538 -1.226542 H 2.494563 0.648213 -1.304598 H 0.821199 1.192080 -1.062163 H 1.628301 2.708527 0.402735 O -1.205917 0.123594 -0.257100 H -1.259230 -1.953307 -0.355050 H -0.931030 -1.261705 1.248422 N -2.540716 0.359443 0.019133 O -2.900878 1.446149 -0.306992 O -3.161637 -0.526011 0.533699 Rotational constants (GHz): 1.6977400 0.6443800 0.5074700 Vibrational harmonic frequencies (cm-1): 43.3572 52.4601 61.8785 113.8188 136.4531 158.2805 205.8123 248.7202 292.2242 307.8844 338.4072 358.3599 475.4737 524.2348 608.2420 651.4054 735.6008 774.1747 821.7701 840.7643 890.5276 908.8920 952.7487 995.1930 999.3986 1027.4863 1067.8818 1069.3853 1153.5724 1198.0280 1241.8966 1264.3485 1284.1837 1354.3061 1369.8761 1388.9297 1409.8480 1420.1517 1455.2488 1494.9023 1506.6865 1751.3164 1762.5956 2980.2863 3079.9995 3081.5856 3143.6862 3150.9172 3171.6904 3261.3030 3881.8147 Zero-point correction (Hartree): 0.142313 isoprene5NO3-4-OH-3-oxy.cltttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97059123 Electronic state : 2-A Cartesian coordinates (Angs): C 1.233253 -2.182274 -0.810940 C 0.726698 -1.187340 -0.099753 C 1.604909 -0.094188 0.482076 C -0.732251 -1.134227 0.230365 O 2.876958 -0.506888 0.755659 C 1.765802 1.063452 -0.536022 H 1.143050 0.355366 1.372535 O 2.303683 2.169729 0.141978 H 2.300779 -2.256973 -0.968588 H 0.601932 -2.955784 -1.227464 H 2.418641 0.708358 -1.339105 H 0.775374 1.272643 -0.943897 H 2.448904 2.885314 -0.480630 O -1.232782 0.118528 -0.286201 H -1.278808 -1.957320 -0.224136 H -0.892004 -1.147793 1.309451 N -2.559787 0.365056 0.015917 O -2.948788 1.409588 -0.401114 O -3.147798 -0.472423 0.639186 Rotational constants (GHz): 1.7225200 0.6350600 0.5044900 Vibrational harmonic frequencies (cm-1): 38.6453 47.6760 61.4318 99.9714 124.8214 149.4892 165.8391 214.5504 253.3337 311.7576 337.4811 359.3855 466.2479 520.0665 601.3849 656.9144 741.3595 776.9025 821.8223 877.5122 923.7978 944.3049 953.4335 1000.3748 1002.8462 1026.3228 1070.1588 1093.9954 1139.9463 1202.0058 1241.1785 1250.0967 1276.5978 1297.5349 1361.7331 1383.9018 1421.5278 1434.2180 1456.3112 1506.7217 1513.2906 1752.2983 1762.8768 3004.6648 3045.7392 3082.4011 3106.9875 3148.9732 3172.1857 3261.6074 3892.6472 Zero-point correction (Hartree): 0.142060 isoprene5NO3-4-OH-3-oxy.hcmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97411396 Electronic state : 2-A Cartesian coordinates (Angs): C -0.056808 -0.612289 1.577541 C -0.478152 0.051612 0.513128 C -1.835268 0.724928 0.479670 C 0.290780 0.168249 -0.770128 O -1.982291 1.628162 -0.514940 C -2.947917 -0.372598 0.220648 H -2.093654 1.154244 1.457397 O -2.622776 -1.247511 -0.815084 H -0.654866 -0.646892 2.480111 H 0.890711 -1.133472 1.595966 H -3.076085 -0.892738 1.172169 H -3.868499 0.138654 -0.047701 H -1.954721 -1.865435 -0.503003 O 1.504017 -0.585747 -0.758063 H -0.278582 -0.258563 -1.596133 H 0.491489 1.210086 -1.008957 N 2.568129 0.034470 -0.115635 O 2.418102 1.161017 0.256394 O 3.524385 -0.669244 -0.026502 Rotational constants (GHz): 2.4290500 0.5872600 0.5619100 Vibrational harmonic frequencies (cm-1): 42.3840 59.0552 67.6404 99.9060 109.4657 194.5813 209.6937 302.5274 321.3166 390.0850 395.1250 431.1804 475.9632 526.4630 600.8002 684.6159 700.1614 759.5109 776.3249 820.3515 854.3881 902.2432 923.7682 961.3746 966.9031 1011.4106 1045.6639 1103.1509 1151.2509 1179.9121 1251.7376 1268.0267 1300.1624 1337.0238 1376.1339 1386.3037 1400.2222 1429.7754 1456.3972 1473.1466 1497.5777 1750.6058 1766.0769 2997.9530 3068.3314 3103.7944 3152.9125 3158.4080 3164.6750 3249.5831 3854.0605 Zero-point correction (Hartree): 0.142409 isoprene5NO3-4-OH-3-oxy.hcmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97141363 Electronic state : 2-A Cartesian coordinates (Angs): C 0.095280 1.505477 -0.742917 C -0.330845 0.357565 -0.243781 C -1.723664 -0.164662 -0.529015 C 0.483904 -0.516702 0.665419 O -1.859603 -1.499901 -0.373065 C -2.725234 0.486848 0.506663 H -2.073246 0.165175 -1.518520 O -4.052757 0.126950 0.301045 H -0.531628 2.084403 -1.409946 H 1.070649 1.910410 -0.510189 H -2.450257 0.151103 1.504872 H -2.556804 1.563374 0.429991 H -4.362210 0.475599 -0.538781 O 1.752387 0.054076 0.988455 H 0.002014 -0.630972 1.636771 H 0.610268 -1.508735 0.239160 N 2.730904 -0.121601 0.017027 O 2.471706 -0.818608 -0.919185 O 3.735549 0.466195 0.266405 Rotational constants (GHz): 3.1142800 0.4948000 0.4773800 Vibrational harmonic frequencies (cm-1): 38.0093 39.8570 65.1556 94.1231 99.6564 181.0903 206.7172 275.7777 306.6783 324.7906 381.5159 398.9029 496.9365 522.1781 564.7585 680.4186 710.4744 723.6674 816.6791 823.4723 857.2161 899.2771 922.3547 963.1181 976.7547 1033.4041 1056.0295 1104.8093 1163.2240 1183.9521 1258.7202 1265.1087 1300.9930 1312.9669 1379.0621 1388.5105 1402.4704 1431.5807 1458.0289 1473.6509 1499.5681 1754.3417 1767.4713 2986.6110 3063.8889 3100.6978 3142.1093 3154.8287 3165.4563 3250.0264 3876.4127 Zero-point correction (Hartree): 0.142029 isoprene5NO3-4-OH-3-oxy.hcmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97581402 Electronic state : 2-A Cartesian coordinates (Angs): C -0.115319 1.815906 -0.702352 C 0.413736 0.681763 -0.271097 C 1.696019 0.692414 0.532270 C -0.210865 -0.662213 -0.532835 O 1.662041 -0.084724 1.644409 C 2.900732 0.111819 -0.293473 H 1.986048 1.727340 0.760127 O 2.683185 -1.202754 -0.720920 H 0.344752 2.767233 -0.468820 H -1.023180 1.832621 -1.290474 H 2.990132 0.735131 -1.181086 H 3.800772 0.205308 0.315912 H 2.725073 -1.791925 0.037522 O -1.594172 -0.556144 -0.885906 H 0.230193 -1.139694 -1.405001 H -0.089624 -1.317742 0.325959 N -2.430526 -0.254087 0.179751 O -1.960691 -0.272524 1.279624 O -3.547401 -0.018579 -0.160641 Rotational constants (GHz): 2.3034800 0.6118700 0.6074700 Vibrational harmonic frequencies (cm-1): 36.3607 45.5575 67.8658 105.3953 136.0509 194.1727 229.4543 274.4779 323.3861 366.3264 378.6454 401.0982 490.4433 561.2711 626.1022 694.4220 713.5559 759.9872 783.4201 822.8344 864.6962 922.5861 927.9415 966.7876 976.8433 1026.3896 1036.8173 1098.1214 1132.3353 1191.0024 1240.1257 1275.2897 1303.8376 1336.5469 1375.8070 1386.2355 1407.0002 1428.8759 1458.3044 1485.1714 1498.9607 1747.5679 1764.1732 3003.1858 3075.3375 3117.2986 3144.5687 3166.0860 3169.2123 3254.4093 3868.7011 Zero-point correction (Hartree): 0.142752 isoprene5NO3-4-OH-3-oxy.hcmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97563075 Electronic state : 2-A Cartesian coordinates (Angs): C 0.166396 -1.176387 -1.002500 C 0.481797 -0.084409 -0.321390 C 1.818746 0.595685 -0.492486 C -0.410479 0.556710 0.701636 O 1.831085 1.900751 -0.158936 C 2.866343 -0.073111 0.507762 H 2.245498 0.405023 -1.485284 O 3.085369 -1.404997 0.176097 H 0.841742 -1.570508 -1.751702 H -0.767348 -1.701349 -0.851249 H 3.805062 0.461332 0.397237 H 2.487799 0.053641 1.524402 H 2.265645 -1.897478 0.292362 O -1.594187 -0.199624 0.957698 H 0.078401 0.603963 1.675187 H -0.663213 1.573071 0.409443 N -2.618213 -0.005799 0.036720 O -2.466586 0.835097 -0.799503 O -3.543545 -0.730981 0.221447 Rotational constants (GHz): 2.4053200 0.5746400 0.5246400 Vibrational harmonic frequencies (cm-1): 41.6252 56.2882 65.2392 94.1881 146.6026 189.7645 212.8385 315.9442 330.2350 376.1439 409.8057 430.2453 466.6126 532.2492 565.7744 679.7439 688.1197 722.9420 763.1333 817.2262 833.2774 920.5519 940.9201 970.4451 997.3874 1038.8659 1086.0066 1105.7425 1137.1149 1199.5631 1237.5265 1274.8518 1303.3726 1344.5415 1355.0579 1381.0511 1402.5790 1432.0508 1458.9515 1471.1628 1513.5827 1745.1505 1768.9197 3017.8553 3067.7711 3100.4565 3152.8453 3165.3257 3167.3204 3250.5249 3832.3808 Zero-point correction (Hartree): 0.142563 isoprene5NO3-4-OH-3-oxy.hcmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97038351 Electronic state : 2-A Cartesian coordinates (Angs): C 0.025352 0.089299 1.833366 C -0.480131 0.052287 0.612149 C -1.810961 0.731016 0.302446 C 0.191103 -0.616085 -0.553113 O -1.453842 1.900574 -0.329881 C -2.687400 -0.116078 -0.624223 H -2.334412 0.908791 1.247219 O -2.868906 -1.368741 0.000802 H -0.496974 0.596333 2.632576 H 0.965322 -0.390628 2.072736 H -3.636457 0.403456 -0.773330 H -2.195473 -0.211855 -1.596662 H -3.595770 -1.835884 -0.415542 O 1.519290 -1.042616 -0.251579 H -0.318575 -1.548530 -0.797493 H 0.193645 0.033391 -1.426810 N 2.463502 -0.019540 -0.250817 O 2.122430 1.053042 -0.651749 O 3.524328 -0.374875 0.156067 Rotational constants (GHz): 2.2198500 0.6252000 0.5818500 Vibrational harmonic frequencies (cm-1): 41.8377 48.7204 67.7485 96.8714 108.1257 200.1735 206.1041 226.2893 252.8022 324.1845 385.4059 424.7834 473.6822 520.9419 558.8733 669.9373 707.1333 733.9723 808.9638 823.6000 920.2060 936.2205 984.3538 1009.7385 1039.5736 1045.7976 1094.6091 1116.9982 1124.9390 1211.5981 1235.5256 1264.0330 1309.6941 1318.8150 1339.0697 1386.0597 1426.7126 1436.7632 1451.4008 1488.2669 1536.0018 1741.8611 1770.1261 3042.0116 3048.5560 3090.6217 3096.3644 3145.9790 3173.9562 3261.0663 3898.2657 Zero-point correction (Hartree): 0.142671 isoprene5NO3-4-OH-3-oxy.hcmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97141357 Electronic state : 2-A Cartesian coordinates (Angs): C 0.094710 1.505604 -0.741437 C -0.331157 0.357069 -0.243501 C -1.723994 -0.165150 -0.528522 C 0.484317 -0.518272 0.664051 O -1.860032 -1.500183 -0.371552 C -2.726010 0.487740 0.506153 H -2.073441 0.163895 -1.518438 O -4.053312 0.127380 0.300591 H -0.532504 2.085393 -1.407475 H 1.070210 1.910266 -0.508727 H -2.451051 0.153522 1.504929 H -2.557455 1.564222 0.428027 H -4.362003 0.473667 -0.540580 O 1.752524 0.052981 0.987913 H 0.002710 -0.634848 1.635282 H 0.611596 -1.509397 0.235907 N 2.731344 -0.120929 0.016826 O 2.473039 -0.816914 -0.920556 O 3.735949 0.466465 0.267707 Rotational constants (GHz): 3.1152400 0.4946500 0.4772100 Vibrational harmonic frequencies (cm-1): 38.0599 40.5285 65.6090 94.6594 100.3200 181.1702 206.9659 278.0193 306.8165 325.0273 382.0089 399.1676 496.9410 522.0942 564.7957 680.5666 710.4350 723.7215 816.6097 823.2899 857.1773 899.3429 922.6457 963.2307 976.8049 1033.5136 1056.1293 1104.5579 1163.4546 1183.8977 1258.8439 1265.0939 1300.9615 1312.9567 1378.9240 1388.5792 1402.5497 1431.4332 1458.1124 1473.9028 1499.7324 1754.3428 1766.7626 2985.7308 3063.2701 3100.5799 3141.6510 3154.6942 3165.2385 3249.8296 3875.3132 Zero-point correction (Hartree): 0.142035 isoprene5NO3-4-OH-3-oxy.hcmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97283521 Electronic state : 2-A Cartesian coordinates (Angs): C -0.027663 -0.525053 1.726806 C -0.474885 -0.102810 0.555974 C -1.760971 0.678065 0.443841 C 0.226671 -0.353684 -0.745958 O -1.596716 1.927706 -0.068933 C -2.766685 -0.007870 -0.554236 H -2.264020 0.712710 1.421085 O -2.817875 -1.392868 -0.363270 H -0.571078 -0.306090 2.636775 H 0.889486 -1.091848 1.818645 H -3.737043 0.474129 -0.434455 H -2.417907 0.158861 -1.571679 H -3.124435 -1.592605 0.525511 O 1.544290 -0.877303 -0.577360 H -0.281523 -1.142426 -1.302150 H 0.252884 0.552728 -1.349229 N 2.489728 0.067367 -0.193191 O 3.538212 -0.420594 0.090322 O 2.162931 1.216944 -0.199601 Rotational constants (GHz): 2.2371000 0.6197300 0.5731400 Vibrational harmonic frequencies (cm-1): 39.7792 54.2311 66.5938 95.7787 107.7500 167.0726 209.6366 272.7285 314.5802 318.3636 378.9531 431.9615 472.6063 530.4084 571.3420 672.0710 715.6781 741.8596 799.0528 821.2140 883.9314 921.6199 942.1508 974.9401 1011.1744 1038.9863 1074.4991 1109.7122 1149.5461 1177.8147 1248.3672 1282.5866 1310.1687 1327.1829 1361.2628 1387.0404 1399.2504 1428.4998 1460.1576 1485.0585 1519.7696 1758.0554 1767.9981 2990.5241 3083.8944 3091.6343 3141.5430 3144.6655 3166.5621 3251.3500 3869.5615 Zero-point correction (Hartree): 0.142479 isoprene5NO3-4-OH-3-oxy.hcmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97066057 Electronic state : 2-A Cartesian coordinates (Angs): C -0.014080 -0.504530 1.739315 C -0.469491 -0.114083 0.561567 C -1.754222 0.668010 0.436556 C 0.230044 -0.393006 -0.735807 O -1.554883 1.933360 -0.060320 C -2.743808 0.017350 -0.564544 H -2.266143 0.704661 1.405783 O -2.874605 -1.332468 -0.185752 H -0.560703 -0.276435 2.644531 H 0.907261 -1.062979 1.840044 H -3.688502 0.559308 -0.507185 H -2.342878 0.116673 -1.577662 H -3.567957 -1.742335 -0.707807 O 1.552903 -0.901638 -0.559678 H -0.271096 -1.201100 -1.270414 H 0.248033 0.496520 -1.364527 N 2.492059 0.059824 -0.203695 O 3.543487 -0.412925 0.094809 O 2.158962 1.206730 -0.246488 Rotational constants (GHz): 2.2597300 0.6168500 0.5713500 Vibrational harmonic frequencies (cm-1): 39.6636 44.9608 67.3895 94.1328 115.6408 183.3002 208.1582 214.1230 297.3492 315.3064 380.4289 436.3081 453.7873 497.8667 559.3198 670.1917 710.5934 740.5587 805.6953 822.8718 921.6179 930.3499 977.2636 983.2639 1022.5321 1041.3983 1068.2116 1107.9463 1128.6552 1182.6238 1221.9949 1268.6558 1296.9978 1309.1602 1331.0924 1386.9989 1426.5210 1428.1604 1460.7573 1484.9525 1534.8469 1760.4318 1767.9651 3019.7423 3045.3918 3088.3190 3104.4525 3137.8129 3169.1228 3254.1686 3890.0614 Zero-point correction (Hartree): 0.142178 isoprene5NO3-4-OH-3-oxy.hcppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97535927 Electronic state : 2-A Cartesian coordinates (Angs): C 0.115407 -1.596106 -1.164752 C -0.466115 -0.912476 -0.192862 C -1.959663 -0.686266 -0.193302 C 0.271632 -0.327942 0.977034 O -2.534119 -0.722935 1.027998 C -2.333956 0.755089 -0.743526 H -2.449751 -1.363980 -0.907013 O -1.845146 1.797002 0.042343 H -0.470498 -2.016546 -1.972183 H 1.183526 -1.764329 -1.190322 H -1.861566 0.827322 -1.720998 H -3.419789 0.783814 -0.844210 H -2.355229 1.845378 0.855717 O 1.686671 -0.500712 0.877707 H 0.025310 0.724156 1.102685 H 0.017035 -0.858922 1.892952 N 2.310587 0.381922 0.006044 O 1.651495 1.261245 -0.465345 O 3.465227 0.134883 -0.152013 Rotational constants (GHz): 2.0639100 0.6832700 0.6178200 Vibrational harmonic frequencies (cm-1): 38.4828 43.2796 68.0335 109.3647 137.6797 198.2930 211.8248 278.9756 326.4624 365.3144 402.5726 410.1514 486.4767 549.4410 617.7027 673.0783 706.5645 752.2471 763.7886 822.4074 844.0018 924.2582 928.7234 949.6789 971.5047 1017.8250 1038.2556 1106.1150 1142.3770 1205.7619 1239.4371 1276.1354 1305.7808 1341.4408 1379.7328 1385.4489 1407.5060 1428.8533 1461.5152 1481.3785 1495.9993 1751.5854 1764.4902 2995.4014 3074.8296 3109.8945 3150.1437 3159.7310 3167.0753 3251.2886 3868.2031 Zero-point correction (Hartree): 0.142583 isoprene5NO3-4-OH-3-oxy.hcppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97925733 Electronic state : 2-A Cartesian coordinates (Angs): C 0.047750 -1.337537 1.467267 C 0.557529 -0.907510 0.324663 C 2.023393 -0.566687 0.178344 C -0.245666 -0.704392 -0.928579 O 2.496449 -0.720182 -1.074717 C 2.252022 0.961939 0.549682 H 2.632158 -1.106318 0.917603 O 1.431188 1.836125 -0.149243 H 0.681261 -1.485170 2.332943 H -1.004446 -1.562641 1.580045 H 2.094590 1.013428 1.629865 H 3.284881 1.203623 0.311799 H 0.525088 1.771369 0.174308 O -1.658095 -0.778095 -0.697382 H 0.015446 0.229552 -1.422506 H -0.070208 -1.515329 -1.633632 N -2.200760 0.326083 -0.076397 O -1.493768 1.283367 0.100675 O -3.346226 0.190537 0.207678 Rotational constants (GHz): 2.0082700 0.7405700 0.6616400 Vibrational harmonic frequencies (cm-1): 62.8891 75.2447 88.1182 133.1082 142.0837 199.7252 220.6351 296.5808 321.0921 370.8896 412.6405 471.6186 520.7563 547.8696 608.9445 672.3773 706.1298 752.5991 763.4371 821.1231 853.2686 913.6362 937.7546 956.6169 972.9307 1014.7565 1037.0920 1099.1107 1160.8755 1190.7103 1256.8236 1273.6467 1296.2634 1334.0414 1380.0762 1385.6911 1406.6618 1431.2076 1456.2077 1484.7405 1498.2577 1751.6177 1758.2554 2993.4389 3059.2268 3110.8472 3152.6727 3155.4382 3164.9621 3249.3705 3822.2025 Zero-point correction (Hartree): 0.142947 isoprene5NO3-4-OH-3-oxy.hcpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.10757892 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.99948664 T1 diagnostic: 0.023093 E(MP2/Aug-CC-pVTZ) (Hartree): -624.96550313 E(MP3/Aug-CC-pVTZ) (Hartree): -624.97912402 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.97255642 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.98424032 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.75760589 E(UHF/Aug-CC-pVTZ) (Hartree): -622.74936165 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.98067706 Electronic state : 2-A Cartesian coordinates (Angs): C 0.164078 -0.651147 1.835130 C 0.566142 -0.781574 0.580791 C 1.958616 -0.410162 0.145923 C -0.329238 -1.259597 -0.528437 O 2.456379 -1.189419 -0.829934 C 1.930071 1.060095 -0.496465 H 2.634897 -0.306655 1.003839 O 1.472881 1.986087 0.428009 H 0.846774 -0.296921 2.596333 H -0.848149 -0.885333 2.139213 H 2.955812 1.303846 -0.756933 H 1.315052 1.022747 -1.396249 H 0.514888 1.907379 0.497315 O -1.719314 -1.037815 -0.247936 H -0.064921 -0.803867 -1.480202 H -0.278027 -2.340347 -0.645961 N -2.090044 0.289592 -0.257058 O -1.274405 1.098313 -0.620147 O -3.208545 0.471123 0.097559 Rotational constants (GHz): 1.8153600 0.7938300 0.6893900 Vibrational harmonic frequencies (cm-1): 67.0835 70.4757 87.7668 135.0271 151.1164 205.2796 215.3552 303.1791 317.5301 382.2287 403.5906 440.5482 476.1864 536.5722 582.7245 659.3888 686.3249 719.6464 761.5705 820.1798 834.1649 930.7205 942.3110 977.1480 998.2486 1030.0308 1079.2982 1095.1584 1145.0801 1209.2477 1239.8145 1276.7224 1296.7539 1342.0947 1360.6106 1380.0539 1410.0949 1432.8626 1454.8728 1482.4269 1511.7035 1749.5508 1756.4601 3013.4944 3086.7635 3113.5037 3157.6513 3165.3696 3167.0713 3251.2522 3838.2135 Zero-point correction (Hartree): 0.142956 isoprene5NO3-4-OH-3-oxy.hcpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97397698 Electronic state : 2-A Cartesian coordinates (Angs): C -0.194398 -1.212737 1.589831 C 0.284817 -0.927951 0.390382 C 1.743648 -0.612202 0.160647 C -0.565006 -0.872998 -0.849709 O 2.201163 -1.026534 -1.042129 C 1.925536 0.959704 0.175025 H 2.366114 -0.986260 0.986595 O 3.253660 1.358649 0.058374 H 0.460350 -1.255053 2.451097 H -1.245771 -1.408274 1.754030 H 1.381152 1.379693 -0.667551 H 1.455795 1.294142 1.102927 H 3.739950 1.116412 0.850212 O -1.953642 -0.698609 -0.553662 H -0.226129 -0.099259 -1.534694 H -0.543247 -1.823042 -1.381011 N -2.277531 0.576031 -0.114867 O -1.427652 1.419156 -0.174581 O -3.400163 0.665653 0.267675 Rotational constants (GHz): 2.0559300 0.6378600 0.5785200 Vibrational harmonic frequencies (cm-1): 38.7852 68.4009 69.6161 102.6328 115.5251 179.3052 213.9601 295.9231 301.4470 314.9330 370.8536 407.8473 512.9107 524.3627 567.3442 679.5775 714.7054 731.8056 813.6963 822.2058 861.6454 898.0113 926.9088 968.7788 980.0945 1028.2253 1056.1537 1098.4175 1159.7719 1190.9238 1256.8497 1270.1647 1297.9813 1308.4978 1379.9836 1389.1835 1403.4362 1434.2732 1453.4594 1480.4842 1496.3079 1752.5581 1763.5495 2991.7804 3064.5139 3110.9203 3153.0661 3156.8221 3164.3557 3249.5248 3878.0373 Zero-point correction (Hartree): 0.142318 isoprene5NO3-4-OH-3-oxy.hcpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97810348 Electronic state : 2-A Cartesian coordinates (Angs): C -0.207834 -1.189035 1.590450 C 0.278242 -0.915216 0.390698 C 1.735822 -0.608709 0.168138 C -0.565782 -0.855004 -0.852178 O 2.199876 -0.940002 -1.055353 C 1.974685 0.957713 0.263732 H 2.375210 -1.017574 0.961881 O 3.327378 1.268787 0.190345 H 0.443873 -1.227503 2.454276 H -1.260694 -1.378365 1.752171 H 1.379479 1.437336 -0.516482 H 1.603857 1.264097 1.238894 H 3.673410 0.962150 -0.653113 O -1.957814 -0.701535 -0.563786 H -0.231379 -0.066442 -1.523119 H -0.527811 -1.796589 -1.397786 N -2.303773 0.567410 -0.123149 O -1.467326 1.423907 -0.177341 O -3.429655 0.637909 0.253670 Rotational constants (GHz): 2.1180500 0.6236500 0.5733200 Vibrational harmonic frequencies (cm-1): 35.7167 63.3664 69.0252 114.9834 123.8171 169.8886 219.1304 285.6975 311.0426 352.4205 384.7537 407.8287 493.1564 521.3452 574.6781 676.0755 697.6972 732.0516 771.3612 821.6797 860.1161 895.2297 925.8884 971.6280 982.1102 1028.6158 1069.9470 1101.3230 1135.4142 1201.6415 1217.8854 1280.6841 1298.1864 1308.4356 1368.2391 1381.9183 1408.8592 1434.1966 1455.5799 1479.4672 1505.5745 1752.8354 1763.8786 3008.3227 3068.7343 3107.2702 3150.5994 3153.1677 3164.3673 3249.9303 3861.9359 Zero-point correction (Hartree): 0.142198 isoprene5NO3-4-OH-3-oxy.hctmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97490925 Electronic state : 2-A Cartesian coordinates (Angs): C 0.583592 2.161312 -0.239630 C 0.738429 0.915760 0.179650 C 2.106428 0.393774 0.563652 C -0.365890 -0.084033 0.323213 O 2.103357 -0.588742 1.486440 C 2.831340 -0.267701 -0.684479 H 2.774031 1.223996 0.835519 O 2.115469 -1.327452 -1.237562 H 1.434561 2.829634 -0.291580 H -0.377794 2.549923 -0.540207 H 2.894209 0.516979 -1.435279 H 3.830086 -0.560691 -0.358736 H 2.175417 -2.089961 -0.654990 O -1.574536 0.537926 -0.127744 H -0.160115 -0.971218 -0.275161 H -0.473853 -0.392108 1.362869 N -2.688883 -0.269321 -0.038819 O -2.539520 -1.378096 0.391354 O -3.684490 0.264367 -0.415630 Rotational constants (GHz): 2.0655600 0.5708500 0.5239500 Vibrational harmonic frequencies (cm-1): 39.1434 48.2331 77.2979 113.1012 136.4345 157.7249 214.2506 240.1886 280.7501 319.0051 389.1031 410.9967 477.4974 546.6627 615.2052 666.8539 715.8675 757.1470 771.5979 822.7788 867.8388 923.0685 958.7758 969.2277 982.2278 1015.1523 1048.4400 1109.0204 1144.1946 1195.9222 1238.8000 1273.4545 1276.7936 1337.4457 1374.4550 1381.7175 1407.2262 1437.3763 1459.5415 1497.9337 1502.1981 1748.5279 1761.2991 2990.9576 3078.1348 3093.1301 3139.7223 3151.1360 3168.2475 3266.3846 3867.5886 Zero-point correction (Hartree): 0.142308 isoprene5NO3-4-OH-3-oxy.hctmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97186762 Electronic state : 2-A Cartesian coordinates (Angs): C 0.619703 2.136151 -0.169242 C 0.752807 0.880812 0.227546 C 2.111128 0.311889 0.584208 C -0.369906 -0.100312 0.363822 O 2.071139 -0.698502 1.506113 C 2.847669 -0.240570 -0.657540 H 2.768735 1.109512 0.960407 O 2.036332 -1.231090 -1.244749 H 1.483626 2.788346 -0.217743 H -0.335280 2.549123 -0.457693 H 3.008424 0.601432 -1.335011 H 3.807341 -0.645352 -0.329199 H 2.447545 -1.547221 -2.051976 O -1.553254 0.526398 -0.147326 H -0.152965 -1.009362 -0.196526 H -0.518419 -0.372851 1.408155 N -2.687418 -0.250186 -0.053113 O -2.577010 -1.341311 0.429766 O -3.660393 0.288237 -0.481477 Rotational constants (GHz): 2.0831100 0.5694600 0.5309900 Vibrational harmonic frequencies (cm-1): 42.8172 47.1474 82.1410 112.3619 130.2411 152.1607 174.8977 218.3332 239.0061 297.2257 322.4788 400.6670 461.5870 539.2402 574.6471 661.3100 734.5182 752.4534 822.2522 823.8219 924.9640 943.1564 967.0186 968.8321 1000.1355 1035.5503 1063.2195 1094.7835 1110.0034 1174.8317 1246.7447 1258.3524 1275.3657 1285.8047 1348.1047 1379.5851 1427.6560 1440.2058 1459.6117 1500.9278 1511.2860 1749.1420 1760.2415 2987.3455 3049.5181 3094.8857 3101.1166 3141.7357 3165.8086 3264.8152 3894.0853 Zero-point correction (Hartree): 0.141734 isoprene5NO3-4-OH-3-oxy.hctmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97574654 Electronic state : 2-A Cartesian coordinates (Angs): C 0.753365 -1.580956 -1.062518 C 0.737057 -0.320734 -0.650884 C 2.004535 0.494253 -0.551923 C -0.489430 0.424718 -0.221477 O 1.822705 1.824282 -0.659199 C 2.632758 0.293908 0.899571 H 2.780829 0.114101 -1.227955 O 3.028811 -1.025556 1.086228 H 1.682429 -2.033163 -1.387623 H -0.142821 -2.182856 -1.101460 H 3.515457 0.923403 0.960004 H 1.894055 0.622887 1.633641 H 2.251761 -1.594360 1.064787 O -1.558395 -0.520688 -0.119898 H -0.337237 0.919284 0.739255 H -0.741692 1.198292 -0.946342 N -2.774201 0.038451 0.228759 O -2.803162 1.219284 0.427772 O -3.654095 -0.760307 0.288568 Rotational constants (GHz): 2.1564300 0.5379700 0.4929200 Vibrational harmonic frequencies (cm-1): 44.0799 47.7155 91.7695 119.5751 145.2329 158.9886 215.5712 241.2848 313.2710 329.5661 399.7358 435.6385 465.2171 538.6913 571.1773 664.7518 698.4965 743.4249 774.9905 821.9930 855.3951 951.1842 970.4615 982.1269 1001.1993 1040.8020 1088.3012 1109.6904 1136.7852 1200.5754 1236.2054 1266.3353 1279.0548 1343.1621 1355.6712 1379.4172 1401.8070 1439.5572 1459.3632 1494.3118 1513.1154 1741.0818 1764.7510 3014.2750 3067.8923 3083.4260 3127.1012 3166.5853 3168.3589 3264.0133 3834.9328 Zero-point correction (Hartree): 0.142518 isoprene5NO3-4-OH-3-oxy.hctmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97134350 Electronic state : 2-A Cartesian coordinates (Angs): C 0.414405 2.096500 0.264088 C 0.562451 0.784973 0.357701 C 1.924944 0.152567 0.551534 C -0.554338 -0.210733 0.275478 O 1.893598 -1.043913 1.178442 C 2.564140 -0.125230 -0.867209 H 2.613404 0.852800 1.047331 O 3.857442 -0.633125 -0.803519 H 1.273350 2.749973 0.358278 H -0.548131 2.555765 0.094972 H 1.951613 -0.864120 -1.380237 H 2.503961 0.826283 -1.400500 H 4.454064 0.029977 -0.447441 O -1.738179 0.498172 -0.102378 H -0.338892 -0.990114 -0.457096 H -0.704219 -0.702362 1.236198 N -2.868084 -0.293371 -0.181092 O -2.741903 -1.463060 0.044709 O -3.845730 0.317792 -0.476430 Rotational constants (GHz): 2.4828300 0.4825600 0.4467500 Vibrational harmonic frequencies (cm-1): 39.4462 45.4068 75.5946 87.9157 132.6066 151.7642 201.5734 238.7057 268.3062 303.3832 323.1024 386.2712 507.3166 534.4586 560.5020 665.7491 714.5389 757.0054 822.0410 822.9412 881.2607 910.8817 961.0496 971.2121 991.6254 1036.4761 1057.9730 1109.3108 1162.9695 1185.4424 1259.3055 1268.6696 1273.8140 1308.6597 1377.2792 1390.3398 1400.4145 1439.9688 1458.3011 1496.3939 1501.5496 1749.4328 1764.7044 2988.7172 3063.6246 3083.6053 3128.5989 3144.2127 3168.0215 3264.9392 3877.6788 Zero-point correction (Hartree): 0.141964 isoprene5NO3-4-OH-3-oxy.hctppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97017480 Electronic state : 2-A Cartesian coordinates (Angs): C 0.614015 1.965088 -0.879056 C 0.780387 0.831599 -0.217049 C 2.169812 0.423572 0.268216 C -0.319871 -0.113051 0.156876 O 2.173504 0.800387 1.593220 C 2.419614 -1.080799 0.150154 H 2.912352 0.968181 -0.323294 O 2.256472 -1.421970 -1.209465 H 1.462764 2.598223 -1.098518 H -0.359796 2.285815 -1.219749 H 3.432215 -1.291031 0.501832 H 1.717438 -1.616951 0.795470 H 2.592205 -2.307234 -1.363459 O -1.562548 0.514476 -0.176046 H -0.225031 -1.046972 -0.398651 H -0.295170 -0.332729 1.224713 N -2.671320 -0.266210 0.082221 O -2.487618 -1.350163 0.560282 O -3.694995 0.263233 -0.214083 Rotational constants (GHz): 1.9311300 0.5784700 0.5274300 Vibrational harmonic frequencies (cm-1): 43.8782 52.6884 80.2431 100.7058 135.2905 168.7912 216.8625 224.0057 244.7306 266.7414 327.0179 416.1966 466.1914 517.8199 567.2664 654.4208 727.1450 740.5207 822.3959 832.5380 952.7526 973.1780 988.9024 1014.7246 1032.5682 1054.1712 1098.9496 1118.2901 1127.1263 1213.6630 1227.2913 1264.4685 1292.8273 1315.1069 1336.8793 1379.6049 1434.4050 1437.6550 1454.6464 1514.2353 1539.2556 1736.7690 1762.7426 3042.1500 3051.0268 3080.1252 3090.6007 3129.6835 3179.2552 3269.9506 3896.8053 Zero-point correction (Hartree): 0.142648 isoprene5NO3-4-OH-3-oxy.hctptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97587215 Electronic state : 2-A Cartesian coordinates (Angs): C -0.406687 2.088620 -0.298630 C -0.552942 0.774659 -0.365050 C -1.911567 0.138845 -0.537629 C 0.563757 -0.217928 -0.260189 O -1.897883 -1.113832 -1.040455 C -2.629969 -0.010541 0.865264 H -2.596280 0.780439 -1.109656 O -3.929050 -0.482897 0.724747 H -1.268040 2.737849 -0.399899 H 0.555867 2.553123 -0.144822 H -2.007216 -0.655646 1.491036 H -2.672830 0.984752 1.300447 H -3.904367 -1.331278 0.271596 O 1.753322 0.499777 0.078765 H 0.352881 -0.969129 0.503135 H 0.701707 -0.745486 -1.203685 N 2.880664 -0.293207 0.178228 O 2.747475 -1.470279 -0.001405 O 3.863396 0.324217 0.441056 Rotational constants (GHz): 2.5629100 0.4797700 0.4410800 Vibrational harmonic frequencies (cm-1): 39.8368 49.5682 82.9043 101.9933 145.6367 160.5480 195.6382 240.2052 291.5510 320.2517 332.4022 405.3520 477.8594 528.3505 573.0897 667.7207 700.8657 758.5554 775.3574 822.4000 877.3191 908.8243 961.5383 975.0852 991.5852 1037.3373 1070.4175 1111.8380 1135.8290 1193.3548 1217.9308 1271.3030 1281.8803 1308.3262 1368.5850 1379.0845 1409.5773 1441.9670 1459.1579 1497.0740 1509.0384 1749.0121 1765.0247 2996.3186 3057.0516 3078.9330 3125.5793 3152.8511 3168.6853 3266.0354 3860.3665 Zero-point correction (Hartree): 0.141923 isoprene5NO3-4-OH-3-oxy.hcttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97245537 Electronic state : 2-A Cartesian coordinates (Angs): C 0.641099 2.024699 -0.613026 C 0.773576 0.842078 -0.034560 C 2.117245 0.370273 0.468750 C -0.341125 -0.129530 0.192343 O 2.158137 0.171460 1.813595 C 2.514279 -1.028513 -0.135081 H 2.898994 1.076058 0.151715 O 2.246610 -1.088313 -1.506264 H 1.500566 2.671947 -0.733280 H -0.312420 2.384482 -0.971208 H 3.562851 -1.207740 0.102790 H 1.911756 -1.800108 0.340385 H 2.769154 -0.431268 -1.974201 O -1.572520 0.531629 -0.115568 H -0.225059 -0.999505 -0.456547 H -0.350186 -0.463938 1.230484 N -2.690100 -0.265241 0.030753 O -3.703629 0.296970 -0.240349 O -2.523022 -1.392656 0.401589 Rotational constants (GHz): 1.9625800 0.5601500 0.5347200 Vibrational harmonic frequencies (cm-1): 40.0226 47.5063 83.5547 102.2857 121.7238 163.6661 189.3673 236.4256 272.5732 307.7779 332.9240 426.5157 469.7231 526.4835 582.8214 656.5208 739.1115 742.2132 815.2620 822.1628 889.8087 957.3062 971.8864 979.6693 1013.7526 1048.1862 1072.4987 1116.0289 1150.3355 1173.2767 1247.4712 1279.5451 1289.3125 1328.1900 1361.4281 1381.4241 1398.9346 1437.2098 1464.1155 1510.7072 1523.1598 1751.9237 1764.2003 2987.7202 3074.6398 3083.5714 3123.5754 3143.9975 3171.0084 3262.6958 3869.1027 Zero-point correction (Hartree): 0.142398 isoprene5NO3-4-OH-3-oxy.hcttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97059226 Electronic state : 2-A Cartesian coordinates (Angs): C 0.621138 1.992812 -0.747375 C 0.764480 0.842862 -0.110446 C 2.110683 0.406738 0.418261 C -0.344942 -0.118942 0.176269 O 2.154061 0.365551 1.790908 C 2.498856 -1.026202 -0.026148 H 2.892794 1.072946 0.032861 O 2.348347 -1.068630 -1.425109 H 1.478675 2.630012 -0.919519 H -0.337868 2.330880 -1.112001 H 3.526899 -1.209991 0.288302 H 1.844535 -1.745934 0.474813 H 2.629739 -1.927428 -1.748677 O -1.584636 0.523950 -0.137163 H -0.239270 -1.015552 -0.437069 H -0.337735 -0.410384 1.227792 N -2.693975 -0.274808 0.046981 O -3.715393 0.271897 -0.226230 O -2.515034 -1.390832 0.447752 Rotational constants (GHz): 1.9693400 0.5582700 0.5303300 Vibrational harmonic frequencies (cm-1): 42.9393 44.3911 82.4627 105.7480 127.2268 160.5752 197.8772 209.1361 234.4102 297.7772 320.4988 403.8362 447.0064 487.5911 567.8580 652.9523 733.0759 740.3943 822.7151 823.4620 948.5564 973.3514 983.2423 988.1398 1011.4890 1048.7882 1056.3216 1112.6138 1129.9864 1168.9126 1219.7431 1269.0960 1286.0121 1300.8715 1333.9579 1381.1128 1428.3714 1437.9619 1465.5924 1512.4574 1537.0556 1754.1048 1765.3621 3011.7540 3044.9179 3072.5774 3103.0658 3119.6785 3173.8587 3264.5597 3888.4442 Zero-point correction (Hartree): 0.141916 isoprene5NO3-4-OH-3-oxy.hhmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97479643 Electronic state : 2-A Cartesian coordinates (Angs): C 0.194202 2.148125 -0.741916 C 0.590627 1.092003 -0.044860 C 1.926272 0.434153 -0.324905 C -0.224883 0.553288 1.095560 O 2.724024 0.399849 0.771990 C 1.833981 -1.051929 -0.837193 H 2.419709 0.954056 -1.159782 O 1.356534 -1.966067 0.098894 H 0.803084 2.546955 -1.544126 H -0.744992 2.643052 -0.535144 H 1.221703 -1.016700 -1.742831 H 2.846860 -1.351360 -1.097678 H 0.396474 -1.924449 0.139767 O -1.021700 -0.588842 0.685344 H 0.417098 0.124525 1.862379 H -0.879409 1.303132 1.527461 N -2.174474 -0.284322 -0.027407 O -2.549438 0.850798 -0.023700 O -2.656970 -1.238586 -0.549816 Rotational constants (GHz): 1.7700000 0.8116600 0.6523400 Vibrational harmonic frequencies (cm-1): 39.7274 50.7703 66.1413 123.4071 158.1085 197.2072 207.0565 260.1456 305.9336 372.1543 424.3096 440.8730 473.6354 577.8677 622.3895 689.2297 707.1665 760.3511 765.5026 820.7007 900.2492 918.1341 922.8049 983.6988 994.5448 1010.9349 1032.0192 1057.5515 1142.0515 1210.6451 1233.2300 1286.9821 1331.6028 1335.7055 1374.3405 1394.9502 1411.5448 1421.0700 1464.4279 1493.5022 1494.8282 1741.5260 1769.1764 2982.4211 3051.7254 3123.5869 3139.9671 3163.1782 3185.5883 3253.5023 3854.0081 Zero-point correction (Hartree): 0.142937 isoprene5NO3-4-OH-3-oxy.hhmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97318700 Electronic state : 2-A Cartesian coordinates (Angs): C 0.088511 2.043515 -1.178059 C 0.335402 1.244191 -0.151279 C 1.655282 0.512131 -0.020268 C -0.663584 1.048041 0.949585 O 2.192706 0.582283 1.219929 C 1.492315 -1.030037 -0.318393 H 2.359369 0.873893 -0.784744 O 2.714956 -1.671306 -0.504992 H 0.832683 2.218111 -1.945667 H -0.864807 2.543758 -1.285201 H 0.999063 -1.503553 0.525981 H 0.840766 -1.094983 -1.195407 H 3.113820 -1.383405 -1.329609 O -1.159296 -0.308399 0.984625 H -0.185695 1.137529 1.922814 H -1.494800 1.742145 0.872244 N -2.069753 -0.615715 -0.012886 O -2.525648 0.288650 -0.652436 O -2.292680 -1.782545 -0.094592 Rotational constants (GHz): 1.5707900 0.7861300 0.6493300 Vibrational harmonic frequencies (cm-1): 17.7181 50.1885 66.3467 108.6224 113.9169 177.1389 207.1869 281.1587 297.9597 334.0469 369.4886 404.5360 484.5798 550.9755 575.9602 682.6639 699.4934 749.1041 822.5911 827.2600 883.5332 905.6617 927.2539 982.6117 996.4169 1008.9403 1068.3702 1075.0961 1157.1122 1190.8513 1266.3713 1286.2526 1307.7591 1333.6167 1372.5793 1390.1620 1397.9024 1415.3026 1462.8247 1487.4826 1501.8558 1751.2870 1760.1209 2981.5151 3044.4659 3121.1401 3161.7438 3162.4875 3179.5116 3249.7930 3880.3122 Zero-point correction (Hartree): 0.142457 isoprene5NO3-4-OH-3-oxy.hhmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97677036 Electronic state : 2-A Cartesian coordinates (Angs): C 1.106149 1.950135 -1.019425 C 0.932349 1.078721 -0.038821 C 1.894030 -0.073437 0.171525 C -0.182197 1.230887 0.953869 O 1.866794 -0.617007 1.405134 C 1.579624 -1.266900 -0.821384 H 2.918270 0.214326 -0.111664 O 0.250820 -1.674491 -0.792295 H 1.955272 1.882693 -1.689598 H 0.403272 2.754334 -1.190497 H 1.774810 -0.880859 -1.819801 H 2.277349 -2.072440 -0.587838 H 0.038347 -2.063917 0.062353 O -1.031377 0.074107 1.049059 H 0.217061 1.291370 1.964652 H -0.781670 2.110863 0.738026 N -1.915993 -0.081361 -0.005470 O -1.983622 0.798302 -0.812895 O -2.523926 -1.103821 0.050757 Rotational constants (GHz): 1.5868000 0.9648100 0.8222300 Vibrational harmonic frequencies (cm-1): 64.0076 72.1246 112.4188 113.1566 132.6839 191.7674 211.0898 269.3433 323.7931 380.0056 406.4212 429.4469 491.4902 541.8758 568.5131 679.5402 711.2940 724.9566 754.4701 818.3129 866.5479 911.4264 928.0115 966.0321 979.3675 1012.1114 1028.7139 1084.9835 1144.5557 1186.1491 1226.0086 1294.0556 1328.1977 1340.6697 1370.2592 1375.0727 1407.1447 1417.9237 1459.2602 1479.3178 1499.0518 1751.0117 1766.6013 2974.8945 3075.0624 3112.3805 3146.0507 3158.8588 3169.6114 3246.8701 3847.6299 Zero-point correction (Hartree): 0.142501 isoprene5NO3-4-OH-3-oxy.hhmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97255106 Electronic state : 2-A Cartesian coordinates (Angs): C 1.234916 1.837550 -1.108017 C 0.955603 1.053182 -0.079700 C 1.808637 -0.161229 0.253476 C -0.189592 1.351235 0.842491 O 1.700181 -0.574670 1.553975 C 1.596855 -1.317956 -0.726375 H 2.873550 0.121067 0.162125 O 0.230161 -1.655649 -0.681072 H 2.103893 1.665243 -1.732033 H 0.598154 2.672531 -1.367940 H 1.894407 -0.989166 -1.726332 H 2.228839 -2.151550 -0.410283 H 0.041734 -2.366619 -1.297009 O -1.062903 0.231715 1.054123 H 0.177583 1.533785 1.850883 H -0.758894 2.208587 0.492913 N -1.887824 -0.062341 -0.014535 O -1.863449 0.677755 -0.957279 O -2.551867 -1.033425 0.160025 Rotational constants (GHz): 1.5678300 0.9741200 0.8472900 Vibrational harmonic frequencies (cm-1): 62.5290 75.6850 108.7360 117.6060 129.2384 186.0198 197.2396 210.7117 288.4768 333.0226 387.6097 434.1445 498.9121 530.3057 608.1212 688.7210 720.7514 751.3070 811.8112 821.6855 919.2485 930.7531 967.8289 974.5970 1011.2232 1022.6311 1040.9453 1089.9366 1119.0827 1162.8671 1237.5744 1243.0886 1290.0453 1307.9897 1341.9172 1373.4126 1417.3380 1436.7129 1461.7354 1478.1891 1511.1839 1750.9269 1762.3527 2940.3653 3039.6746 3088.7160 3110.1622 3159.1964 3165.8058 3245.1054 3897.0141 Zero-point correction (Hartree): 0.142295 isoprene5NO3-4-OH-3-oxy.hhmppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97717478 Electronic state : 2-A Cartesian coordinates (Angs): C 1.349070 -1.355498 1.491100 C 0.940205 -0.967592 0.292365 C 1.683754 0.090073 -0.485727 C -0.258405 -1.592462 -0.358138 O 1.677249 -0.083133 -1.822290 C 1.040539 1.528314 -0.242679 H 2.703351 0.207431 -0.093707 O 1.000761 1.826674 1.115856 H 2.257288 -0.957651 1.926048 H 0.791459 -2.077385 2.073970 H 1.691868 2.248664 -0.729045 H 0.059773 1.558591 -0.718958 H 0.342481 1.271314 1.548652 O -1.194753 -0.642890 -0.912715 H 0.035493 -2.136207 -1.254001 H -0.778150 -2.256138 0.328936 N -1.884221 0.106112 0.012398 O -1.658635 -0.095288 1.177625 O -2.630248 0.892335 -0.477252 Rotational constants (GHz): 1.4556600 0.9318300 0.8789700 Vibrational harmonic frequencies (cm-1): 43.8891 67.8808 74.7371 131.3977 148.8821 191.2838 237.6316 304.7040 334.1255 363.1433 383.0639 412.9673 437.1890 548.9378 579.7533 665.4626 699.7818 735.9152 741.6965 826.3527 838.2269 934.3173 963.7608 982.0186 1005.9058 1014.0773 1081.1443 1092.3389 1138.3692 1187.8738 1230.2118 1297.9648 1334.0554 1343.3621 1356.9952 1370.0065 1408.6697 1412.7786 1464.3130 1480.2363 1529.2968 1745.8263 1748.5246 2998.4970 3093.4351 3108.1612 3162.1503 3164.1975 3165.2702 3248.1576 3830.8823 Zero-point correction (Hartree): 0.142750 isoprene5NO3-4-OH-3-oxy.hhmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97762224 Electronic state : 2-A Cartesian coordinates (Angs): C 0.361810 -1.670463 1.386470 C 0.684373 -1.008948 0.284737 C 1.925683 -0.151222 0.208300 C -0.160869 -1.074556 -0.949844 O 2.753259 -0.517921 -0.796451 C 1.603216 1.373985 -0.103783 H 2.435794 -0.129531 1.180262 O 0.718537 1.894237 0.836234 H 0.973815 -1.600530 2.276925 H -0.520770 -2.295079 1.433582 H 2.549501 1.904095 -0.031846 H 1.225962 1.447566 -1.123542 H -0.183403 1.854086 0.501159 O -0.962410 0.134065 -1.049894 H 0.444438 -1.030346 -1.852946 H -0.809898 -1.943943 -0.976562 N -2.015780 0.182444 -0.151768 O -2.329552 1.300838 0.132896 O -2.491116 -0.848245 0.214723 Rotational constants (GHz): 1.7086700 0.8765700 0.7306200 Vibrational harmonic frequencies (cm-1): 51.0783 65.0428 77.2680 111.9004 147.3425 195.8883 211.0473 267.4543 336.2683 376.2152 411.0967 434.9978 463.2844 541.5559 592.3198 690.4786 697.7211 746.5879 760.6783 826.7177 839.6588 925.7280 964.3046 986.4551 1007.1340 1010.0218 1055.1066 1088.3938 1144.1257 1194.7072 1247.6950 1276.9609 1322.3634 1340.1948 1370.4412 1376.3063 1387.7182 1421.4082 1464.6377 1499.0042 1511.0191 1750.0347 1759.7961 3009.8163 3090.3313 3123.1671 3156.2809 3164.3123 3183.9233 3251.9259 3841.1677 Zero-point correction (Hartree): 0.142998 isoprene5NO3-4-OH-3-oxy.hhmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97746531 Electronic state : 2-A Cartesian coordinates (Angs): C 0.111954 2.113467 -1.125533 C 0.306433 1.295622 -0.101963 C 1.603509 0.537243 0.068590 C -0.742948 1.085632 0.947500 O 1.973209 0.318130 1.349417 C 1.530367 -0.904388 -0.579340 H 2.419575 1.017194 -0.490217 O 2.788257 -1.498474 -0.623147 H 0.891984 2.294011 -1.855682 H -0.831490 2.623198 -1.268933 H 0.801651 -1.495140 -0.021308 H 1.185140 -0.764497 -1.602075 H 3.099637 -1.631113 0.277025 O -1.173500 -0.291518 1.000110 H -0.328168 1.226083 1.943135 H -1.599332 1.736610 0.800019 N -2.009837 -0.672055 -0.036906 O -2.170594 -1.850822 -0.094233 O -2.470624 0.189257 -0.729540 Rotational constants (GHz): 1.5440200 0.8029200 0.6722100 Vibrational harmonic frequencies (cm-1): 34.1339 51.1368 65.6927 106.8969 126.4955 170.7659 203.6169 278.3536 311.8675 348.3350 386.5547 408.2052 468.5752 552.2172 570.5474 664.8812 697.6609 730.3212 786.0995 823.7573 879.0762 906.8806 926.5272 977.3402 992.9785 1010.4436 1071.9472 1078.2564 1130.5785 1192.8561 1220.5564 1291.5531 1309.5190 1335.1591 1371.8973 1377.7453 1408.2713 1415.1846 1461.8428 1486.5198 1517.3662 1750.1085 1759.8219 2991.8418 3077.1660 3120.8288 3147.4448 3160.4023 3178.5997 3248.5238 3866.0846 Zero-point correction (Hartree): 0.142270 isoprene5NO3-4-OH-3-oxy.hhptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97386255 Electronic state : 2-A Cartesian coordinates (Angs): C 0.148009 -0.328354 1.859423 C 0.501636 -0.688980 0.637634 C 1.911746 -0.532658 0.133689 C -0.456798 -1.251940 -0.374413 O 2.270535 -1.441540 -0.795493 C 2.044441 0.871745 -0.613857 H 2.632678 -0.472617 0.961395 O 1.934501 1.922060 0.294386 H 0.878652 0.073309 2.548844 H -0.874450 -0.407674 2.204280 H 2.993962 0.868541 -1.148721 H 1.219750 0.954530 -1.317507 H 2.769615 2.045140 0.752174 O -1.821166 -0.970160 -0.051639 H -0.227338 -0.903408 -1.379251 H -0.424787 -2.340297 -0.383850 N -2.193181 0.347579 -0.277259 O -3.272993 0.604677 0.151105 O -1.424630 1.051282 -0.867284 Rotational constants (GHz): 1.8101200 0.7335200 0.6509000 Vibrational harmonic frequencies (cm-1): 36.6843 61.5375 70.9111 110.9200 118.1461 191.4621 210.9839 296.1696 314.5939 325.2724 391.2496 405.3557 476.1203 535.8243 575.8215 675.4279 697.0217 712.4110 757.9230 819.5013 832.8200 924.9842 938.6687 970.8169 995.0776 1033.0409 1062.7578 1102.0719 1147.2779 1183.1349 1255.3367 1277.6294 1298.7933 1337.3144 1360.6819 1382.5737 1396.3102 1434.3303 1455.3008 1479.6098 1505.0362 1756.1562 1765.1013 2991.4428 3084.2937 3108.3706 3150.7432 3161.4470 3170.1010 3255.0112 3880.2955 Zero-point correction (Hartree): 0.142340 isoprene5NO3-4-OH-3-oxy.hhtmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97697257 Electronic state : 2-A Cartesian coordinates (Angs): C 1.184210 2.406357 -0.663302 C 0.732114 1.334755 -0.029735 C 1.664690 0.251758 0.465046 C -0.723865 1.152474 0.263270 O 1.206952 -0.453256 1.523047 C 1.960180 -0.821918 -0.654958 H 2.662370 0.656732 0.689362 O 2.968368 -1.695130 -0.255777 H 2.245819 2.557069 -0.819258 H 0.515945 3.169559 -1.038948 H 1.023994 -1.328255 -0.893258 H 2.311318 -0.274008 -1.526745 H 2.670338 -2.176200 0.521916 O -1.110995 -0.063364 -0.410754 H -0.893945 1.025827 1.330844 H -1.318382 1.982294 -0.112011 N -2.394158 -0.486553 -0.121618 O -3.059033 0.212344 0.588864 O -2.675582 -1.519057 -0.643192 Rotational constants (GHz): 1.6354300 0.6829800 0.5614500 Vibrational harmonic frequencies (cm-1): 40.8670 52.6324 61.4112 115.2214 131.5383 156.8263 186.0400 238.3161 285.5690 311.6662 344.4190 386.1747 475.4737 535.1664 570.9687 651.1283 714.9923 752.5901 780.1282 821.1014 880.0028 914.8860 962.0532 983.1029 986.5422 1034.6629 1071.5591 1075.3807 1129.1968 1183.4210 1219.6771 1267.3400 1306.0789 1330.2438 1371.8760 1374.5071 1408.5448 1424.8824 1466.8404 1502.2989 1513.6220 1750.3049 1761.6539 2988.4410 3085.6413 3102.4401 3152.9737 3160.0555 3160.7870 3247.1534 3865.1720 Zero-point correction (Hartree): 0.141915 isoprene5NO3-4-OH-3-oxy.hhtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97646278 Electronic state : 2-A Cartesian coordinates (Angs): C 1.590853 1.805412 -1.001819 C 0.960866 1.064064 -0.100951 C 1.712883 0.107519 0.797477 C -0.522534 1.149670 0.082168 O 1.151611 -0.089556 2.003526 C 1.792312 -1.347517 0.143649 H 2.768631 0.401419 0.874963 O 2.407399 -1.286602 -1.104016 H 2.669123 1.768583 -1.097313 H 1.054289 2.476454 -1.659932 H 2.414961 -1.949231 0.798747 H 0.784821 -1.757030 0.100418 H 1.805020 -0.876598 -1.732223 O -1.038978 -0.132818 -0.338418 H -0.783293 1.304110 1.127006 H -0.959326 1.933511 -0.532296 N -2.396814 -0.293217 -0.129605 O -2.998663 0.639235 0.320222 O -2.794220 -1.370707 -0.443224 Rotational constants (GHz): 1.6935600 0.6776900 0.6286400 Vibrational harmonic frequencies (cm-1): 23.0269 55.0289 59.5177 130.7779 147.2174 157.7222 210.8212 246.1992 327.2710 351.0381 371.1765 415.0066 442.9893 549.6035 584.2901 657.4542 691.6624 753.7699 762.1076 820.9002 844.9642 948.8212 982.8805 990.6689 1007.7426 1035.5748 1071.8489 1090.6566 1135.4907 1195.8949 1235.2370 1265.6677 1325.0748 1351.5376 1361.4517 1377.0711 1400.3691 1425.4354 1467.2146 1504.7907 1518.2241 1744.1850 1762.3516 3001.2742 3105.3556 3105.7091 3161.4712 3164.7329 3176.6259 3248.4384 3853.7093 Zero-point correction (Hartree): 0.142654 isoprene5NO3-4-OH-3-oxy.hhttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97478850 Electronic state : 2-A Cartesian coordinates (Angs): C 1.999419 2.037923 -0.452650 C 1.333347 0.969584 -0.041465 C 1.941408 -0.410112 -0.176851 C -0.015582 1.084349 0.599119 O 2.287250 -0.935759 1.030552 C 0.974976 -1.484896 -0.794799 H 2.796470 -0.372487 -0.865637 O -0.119163 -1.792948 0.022140 H 2.978010 1.951733 -0.907617 H 1.586687 3.032940 -0.346807 H 0.584290 -1.062430 -1.718709 H 1.575486 -2.368273 -1.016233 H 0.185584 -2.269002 0.799442 O -0.963356 0.771423 -0.442645 H -0.127780 0.376397 1.414523 H -0.211946 2.093763 0.956241 N -2.142278 0.192266 -0.010842 O -2.829873 -0.179489 -0.908175 O -2.346390 0.148074 1.168198 Rotational constants (GHz): 1.7501100 0.8338500 0.6858300 Vibrational harmonic frequencies (cm-1): 53.1832 59.1461 86.6046 119.1739 183.8288 210.0007 227.2628 262.9964 285.0737 305.5606 371.6851 408.8263 432.7709 576.7529 662.4337 685.2665 726.8405 759.6726 784.3218 817.2588 901.2345 925.4281 941.8932 985.1180 996.4681 1021.2950 1051.8580 1070.0272 1130.6561 1210.2541 1249.1513 1260.0227 1320.9206 1331.9891 1369.6674 1386.5812 1409.0731 1424.4068 1464.1910 1496.8643 1509.4156 1750.0927 1763.5875 3004.3270 3075.3047 3106.5815 3145.4461 3164.6786 3177.8066 3250.2210 3872.5141 Zero-point correction (Hartree): 0.143036 isoprene5NO3-4-OH-3-oxy.hhttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97723366 Electronic state : 2-A Cartesian coordinates (Angs): C -1.519770 -1.597586 -1.450613 C -1.096348 -0.962658 -0.368783 C -2.002368 -0.038243 0.411565 C 0.302281 -1.135415 0.138968 O -2.080533 -0.348486 1.723899 C -1.465707 1.457477 0.394897 H -2.990421 0.016530 -0.063391 O -1.260047 1.892415 -0.909982 H -2.531637 -1.469188 -1.813247 H -0.872684 -2.263570 -2.007076 H -2.236797 2.074366 0.847234 H -0.561550 1.505300 1.002892 H -0.420137 1.543845 -1.226855 O 1.030518 0.015868 -0.363862 H 0.338481 -1.127338 1.227096 H 0.768608 -2.040202 -0.242257 N 2.345514 0.098195 0.067748 O 2.903349 1.074426 -0.322942 O 2.754090 -0.792793 0.753533 Rotational constants (GHz): 1.6341200 0.7218200 0.6502400 Vibrational harmonic frequencies (cm-1): 40.2102 53.5518 64.8964 122.1081 141.7679 180.0380 217.5269 232.4444 298.2866 346.1859 413.1173 432.1085 453.4151 540.0141 577.0351 676.8291 711.5375 755.5940 782.0429 819.5991 847.3828 942.0292 983.4417 991.0662 1004.0196 1036.7340 1057.1321 1094.4285 1143.3910 1198.0967 1240.8272 1257.5203 1318.8224 1342.6577 1362.8811 1376.7139 1401.8784 1427.4823 1467.2576 1514.0453 1514.9143 1752.9152 1766.4314 3012.7626 3084.4392 3104.8742 3162.3498 3163.9823 3166.2465 3250.3259 3848.1694 Zero-point correction (Hartree): 0.142826 isoprene5NO3-4-OH-3-oxy.hlmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97169286 Electronic state : 2-A Cartesian coordinates (Angs): C 1.682726 2.102613 0.311580 C 0.916713 1.040074 0.117660 C 1.163040 -0.236042 0.884027 C -0.194291 1.067749 -0.892332 O 0.077679 -0.708203 1.550178 C 1.583536 -1.420624 -0.070883 H 2.012243 -0.098115 1.571012 O 2.596676 -1.026613 -0.950869 H 2.495615 2.086110 1.027048 H 1.528734 3.022259 -0.237924 H 1.871783 -2.260018 0.562084 H 0.723277 -1.704566 -0.670243 H 3.407333 -0.856591 -0.464099 O -1.487562 1.027241 -0.259103 H -0.196203 2.016969 -1.422247 H -0.117246 0.258119 -1.613861 N -2.095084 -0.213990 -0.177314 O -1.609268 -1.126421 -0.785892 O -3.073811 -0.202112 0.494326 Rotational constants (GHz): 1.7294800 0.8235900 0.7113400 Vibrational harmonic frequencies (cm-1): 30.6431 74.0731 81.5552 105.5320 116.3799 193.6277 208.5260 266.0012 293.9745 321.7544 386.7107 441.9655 447.2628 525.4950 578.8963 688.7544 711.4745 729.2798 792.5536 812.3939 867.1132 923.5885 963.4671 988.1015 994.0154 1035.3178 1061.9893 1081.2845 1146.4931 1168.3807 1251.3856 1287.0101 1325.2855 1342.7782 1364.3384 1369.0207 1396.6725 1416.1473 1466.1351 1492.9663 1525.8216 1749.3921 1766.7414 2973.1749 3086.3077 3117.7547 3161.1864 3169.2541 3174.5364 3244.8603 3873.7313 Zero-point correction (Hartree): 0.142593 isoprene5NO3-4-OH-3-oxy.hlmmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97467580 Electronic state : 2-A Cartesian coordinates (Angs): C -1.231285 2.556237 -0.290679 C -0.650321 1.389652 -0.049053 C -1.279411 0.096756 -0.510712 C 0.619653 1.332278 0.755464 O -0.438030 -0.743753 -1.185730 C -1.947210 -0.700237 0.643140 H -2.101572 0.311131 -1.213568 O -2.598938 -1.834314 0.152001 H -2.162770 2.618113 -0.839636 H -0.801499 3.487535 0.055231 H -1.178713 -0.955079 1.377644 H -2.693793 -0.061583 1.111818 H -1.958869 -2.353420 -0.345852 O 1.733578 0.833165 -0.006959 H 0.933163 2.336766 1.028833 H 0.510682 0.735302 1.658005 N 1.963658 -0.528895 0.077691 O 1.303931 -1.166849 0.852642 O 2.829359 -0.896326 -0.645113 Rotational constants (GHz): 1.4896900 0.9173700 0.6674200 Vibrational harmonic frequencies (cm-1): 62.8710 68.2126 82.5761 118.1197 134.8125 165.7307 225.1849 286.4743 308.3058 322.0170 405.2512 425.9284 461.0901 528.4930 581.9680 692.8790 710.3545 749.5473 813.9164 839.9142 862.2524 925.0612 937.2958 986.4481 996.6590 1027.2162 1061.5133 1073.6189 1122.7132 1155.5193 1227.9700 1292.1968 1296.3770 1343.0669 1365.2438 1378.5638 1412.0786 1417.3673 1467.2506 1486.9612 1514.8362 1742.8740 1765.5169 2961.3104 3064.3879 3114.1512 3136.1735 3160.2558 3165.4330 3244.6520 3849.1718 Zero-point correction (Hartree): 0.142472 isoprene5NO3-4-OH-3-oxy.hlmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97129618 Electronic state : 2-A Cartesian coordinates (Angs): C -1.306627 2.170576 -0.128999 C -0.859272 0.923979 -0.150713 C -1.585174 -0.175988 -0.904482 C 0.368497 0.507351 0.599183 O -0.844732 -1.290825 -1.103278 C -2.827618 -0.650047 -0.054438 H -2.011488 0.201096 -1.843825 O -2.515739 -0.899736 1.282977 H -2.193333 2.460252 -0.680964 H -0.796365 2.945077 0.428036 H -3.580916 0.133917 -0.161270 H -3.199491 -1.574990 -0.487296 H -2.405038 -0.062078 1.741531 O 1.397224 0.379508 -0.402389 H 0.669919 1.256587 1.328943 H 0.222712 -0.455586 1.085288 N 2.572511 -0.169914 0.069765 O 3.400168 -0.306151 -0.774399 O 2.631529 -0.429059 1.239326 Rotational constants (GHz): 2.0321900 0.6052800 0.5818700 Vibrational harmonic frequencies (cm-1): 41.1827 43.9682 59.7165 108.0823 139.2020 163.6993 206.9411 250.2178 311.7301 335.0041 375.6826 414.5882 458.0048 571.6087 610.0959 682.6454 737.4894 770.8540 792.1352 820.5966 899.0132 906.5571 956.5231 980.3298 986.5160 1025.2878 1044.1643 1079.7280 1154.4564 1183.1958 1256.4360 1265.6214 1316.9885 1342.1508 1374.0139 1386.8973 1399.3469 1427.6370 1462.8680 1496.9431 1507.7921 1748.9463 1759.5929 3002.8569 3064.0102 3097.0742 3155.2958 3157.0834 3158.2330 3243.9395 3863.0314 Zero-point correction (Hartree): 0.142604 isoprene5NO3-4-OH-3-oxy.hlmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97597343 Electronic state : 2-A Cartesian coordinates (Angs): C 2.041513 2.006579 -0.019836 C 1.143549 1.032660 -0.013549 C 1.336436 -0.174562 0.879418 C -0.060685 1.094050 -0.911648 O 0.201886 -0.643511 1.447358 C 1.900046 -1.411214 0.068552 H 2.114844 0.026740 1.628998 O 1.145577 -1.731777 -1.055938 H 2.920886 1.965802 0.611179 H 1.933456 2.872815 -0.659270 H 2.889704 -1.114455 -0.274167 H 1.983819 -2.241454 0.772270 H 0.245642 -1.960302 -0.794809 O -1.281859 1.153571 -0.148027 H -0.055959 2.023749 -1.475847 H -0.099388 0.253952 -1.597030 N -1.999205 -0.021457 -0.037723 O -2.890785 0.055644 0.740696 O -1.687784 -0.954142 -0.729700 Rotational constants (GHz): 1.6065600 0.9360900 0.7667900 Vibrational harmonic frequencies (cm-1): 73.8982 86.2673 103.7103 113.7521 169.2655 200.8749 216.2601 290.3583 313.6207 358.4043 395.7280 441.0716 477.6298 579.1318 644.0152 689.5482 710.0494 724.9694 773.1470 812.8931 865.9590 923.0763 926.7804 968.7737 982.9742 1013.5951 1052.0584 1067.5644 1153.3360 1211.2699 1245.0224 1285.0440 1334.3872 1347.6426 1365.7725 1375.0879 1411.4166 1416.9711 1466.6195 1493.9817 1501.3140 1743.1761 1762.9577 2992.8795 3068.2459 3120.7538 3139.7235 3161.7182 3188.0337 3246.1125 3821.2137 Zero-point correction (Hartree): 0.143133 isoprene5NO3-4-OH-3-oxy.hlmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96956775 Electronic state : 2-A Cartesian coordinates (Angs): C 1.252343 2.542032 0.225546 C 0.678545 1.365737 0.020720 C 1.300832 0.097139 0.563658 C -0.581968 1.260323 -0.792882 O 0.431795 -0.697602 1.238172 C 1.854196 -0.786338 -0.614387 H 2.175599 0.347333 1.182495 O 2.650054 -1.843585 -0.176596 H 2.167892 2.629477 0.797208 H 0.829434 3.456020 -0.170965 H 1.010915 -1.218543 -1.148152 H 2.392939 -0.098411 -1.273152 H 3.454040 -1.504070 0.224076 O -1.698531 0.835647 0.005092 H -0.874412 2.243017 -1.155542 H -0.473095 0.588623 -1.641054 N -2.021706 -0.513748 -0.063305 O -2.834984 -0.827969 0.740940 O -1.492718 -1.181563 -0.906069 Rotational constants (GHz): 1.4975200 0.8792800 0.6588100 Vibrational harmonic frequencies (cm-1): 58.6087 77.6986 83.4054 102.6399 119.5052 172.2793 211.0635 282.1094 300.3149 303.2768 355.3831 423.7067 484.4284 523.8577 584.0514 686.5159 711.2965 751.2787 809.5519 847.7334 872.2066 914.0003 920.3973 981.8393 990.2646 1034.9447 1068.1146 1076.3410 1159.5566 1194.5387 1270.9441 1285.4612 1313.1096 1339.8046 1370.2132 1389.3732 1401.5760 1418.7428 1466.4110 1495.1088 1507.7898 1745.0878 1773.1383 2983.2308 3043.7422 3112.7585 3155.3881 3161.4358 3164.0270 3245.8401 3878.0477 Zero-point correction (Hartree): 0.142664 isoprene5NO3-4-OH-3-oxy.hlmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97467590 Electronic state : 2-A Cartesian coordinates (Angs): C -1.232463 2.555807 -0.290311 C -0.650610 1.389535 -0.049353 C -1.279137 0.096429 -0.511206 C 0.619508 1.332677 0.754971 O -0.437363 -0.744164 -1.185457 C -1.946796 -0.700535 0.642968 H -2.101412 0.310380 -1.213997 O -2.598876 -1.834509 0.152190 H -2.164150 2.617243 -0.838972 H -0.803238 3.487285 0.055790 H -1.178067 -0.955352 1.377215 H -2.693110 -0.061641 1.111715 H -1.958961 -2.354258 -0.345168 O 1.733449 0.833470 -0.007251 H 0.932834 2.337320 1.027967 H 0.510606 0.736073 1.657773 N 1.963703 -0.528528 0.077801 O 2.829229 -0.896111 -0.645139 O 1.304382 -1.166289 0.853239 Rotational constants (GHz): 1.4897800 0.9173800 0.6674300 Vibrational harmonic frequencies (cm-1): 62.7698 67.8922 82.5358 117.7361 134.7140 165.6023 225.2185 286.3725 308.2446 321.6521 404.6664 425.8240 460.4966 528.4413 581.9112 692.8684 710.2387 749.4643 813.8851 839.1362 862.1334 925.0686 937.0445 986.3296 996.5213 1027.2546 1061.6060 1073.7257 1122.7410 1155.6045 1227.9495 1292.3276 1296.4264 1343.0742 1365.2770 1378.5906 1412.0605 1417.3767 1467.2625 1486.9437 1514.8169 1742.8674 1765.5340 2961.6775 3064.5205 3114.1380 3136.3397 3160.2890 3165.4086 3244.6754 3849.3607 Zero-point correction (Hartree): 0.142464 isoprene5NO3-4-OH-3-oxy.hlpmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97526151 Electronic state : 2-A Cartesian coordinates (Angs): C -1.115003 2.409327 -0.037391 C -0.771745 1.137707 0.097026 C -1.330753 0.095247 -0.845620 C 0.144216 0.717067 1.217664 O -0.377526 -0.618615 -1.505806 C -2.231278 -0.973811 -0.134113 H -2.012625 0.575244 -1.562560 O -1.604384 -1.621829 0.933090 H -1.811512 2.725680 -0.803058 H -0.713389 3.177217 0.611495 H -3.085477 -0.436558 0.274483 H -2.570947 -1.670866 -0.902799 H -0.801344 -2.055118 0.625647 O 0.971738 -0.417706 0.921727 H 0.765875 1.550768 1.536800 H -0.435233 0.342517 2.058959 N 1.945437 -0.189588 -0.038181 O 2.079868 0.933120 -0.429717 O 2.539551 -1.174345 -0.338931 Rotational constants (GHz): 1.5567000 0.9741400 0.8018700 Vibrational harmonic frequencies (cm-1): 62.0822 80.1095 95.6379 105.8448 152.6172 196.7318 216.7370 270.2459 339.7121 350.0837 396.9326 403.5758 423.3230 575.8700 610.6854 686.1387 719.1649 731.4096 773.4964 821.1662 896.0411 914.3951 926.9406 969.1319 974.5549 1014.0986 1044.4989 1102.4351 1126.6314 1184.5517 1234.8609 1305.2684 1333.0506 1339.4917 1374.0580 1376.6043 1414.3316 1418.5392 1469.6333 1474.1186 1500.8453 1745.0632 1771.4811 2991.9661 3066.4997 3105.6447 3135.4180 3158.4124 3162.8669 3246.2819 3848.4559 Zero-point correction (Hartree): 0.142699 isoprene5NO3-4-OH-3-oxy.hlpmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97027884 Electronic state : 2-A Cartesian coordinates (Angs): C -0.847120 2.404481 -0.113765 C -0.640477 1.107734 0.051825 C -1.273885 0.079878 -0.865805 C 0.198104 0.604001 1.196702 O -0.353404 -0.782337 -1.416768 C -2.465226 -0.656777 -0.258460 H -1.658742 0.622851 -1.747207 O -2.048289 -1.263835 0.948662 H -1.487882 2.780758 -0.900892 H -0.380933 3.136147 0.533649 H -3.272062 0.059654 -0.075538 H -2.798123 -1.401220 -0.985163 H -2.665041 -1.956057 1.192638 O 0.992017 -0.543791 0.871678 H 0.832586 1.397976 1.584771 H -0.438323 0.209441 1.985239 N 2.043796 -0.288799 0.005618 O 2.243264 0.852233 -0.301400 O 2.633109 -1.270252 -0.313398 Rotational constants (GHz): 1.6843100 0.8802500 0.7538400 Vibrational harmonic frequencies (cm-1): 50.3230 60.2222 87.5008 100.4208 133.8308 142.6496 193.6047 212.9177 288.4276 356.0444 365.5607 397.3675 443.2144 577.7433 679.0189 686.0042 724.7377 736.1101 815.0179 825.6590 923.4495 928.7075 969.8353 972.9259 1007.0775 1023.9533 1083.3181 1102.4115 1126.3898 1160.0733 1241.1531 1254.3544 1298.0177 1311.8001 1338.3403 1372.3763 1414.6934 1441.6882 1466.6015 1474.6565 1509.9876 1746.1160 1767.8425 2950.9474 3036.0344 3090.9767 3109.3060 3161.7527 3165.6688 3244.9533 3903.8847 Zero-point correction (Hartree): 0.142330 isoprene5NO3-4-OH-3-oxy.hlpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97027882 Electronic state : 2-A Cartesian coordinates (Angs): C -0.846915 2.404660 -0.113727 C -0.640505 1.107873 0.051927 C -1.273981 0.080126 -0.865736 C 0.198060 0.604007 1.196734 O -0.353505 -0.781870 -1.417016 C -2.465134 -0.656872 -0.258292 H -1.659215 0.623182 -1.746914 O -2.047967 -1.264094 0.948610 H -1.487610 2.780996 -0.900876 H -0.380562 3.136265 0.533631 H -3.272088 0.059389 -0.075181 H -2.797936 -1.401190 -0.985165 H -2.664429 -1.956632 1.192423 O 0.991790 -0.543902 0.871513 H 0.832669 1.397861 1.584828 H -0.438365 0.209417 1.985244 N 2.043697 -0.288938 0.005625 O 2.243517 0.852140 -0.300996 O 2.632729 -1.270460 -0.313710 Rotational constants (GHz): 1.6841500 0.8803300 0.7538700 Vibrational harmonic frequencies (cm-1): 50.3052 60.1758 87.4898 100.3727 133.2938 142.2805 193.5893 212.8975 288.4001 356.0337 365.6115 397.3722 443.1986 577.7511 679.0222 685.9943 724.7270 736.1067 815.0184 825.6669 923.4647 928.7011 969.8158 972.9188 1007.1176 1023.9509 1083.2389 1102.3335 1126.2922 1160.1647 1241.1069 1254.3734 1298.0283 1311.8065 1338.3753 1372.3687 1414.6882 1441.6646 1466.5983 1474.6517 1510.0027 1746.0962 1767.8348 2950.9973 3035.9949 3090.9718 3109.3643 3161.7688 3165.7483 3244.9816 3903.8848 Zero-point correction (Hartree): 0.142328 isoprene5NO3-4-OH-3-oxy.hlpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97376397 Electronic state : 2-A Cartesian coordinates (Angs): C -0.507190 1.704121 -0.563978 C -0.513240 0.470888 -0.073891 C -1.483946 -0.572852 -0.580406 C 0.408211 0.041196 1.031747 O -1.072219 -1.846148 -0.412650 C -2.814500 -0.483630 0.283969 H -1.807547 -0.356839 -1.606040 O -3.456448 0.735231 0.082355 H -1.163396 1.980581 -1.381210 H 0.167436 2.458884 -0.183043 H -3.479665 -1.272121 -0.055612 H -2.549879 -0.654391 1.330250 H -2.893454 1.445193 0.408091 O 1.506899 -0.742399 0.525790 H 0.790647 0.887387 1.594366 H -0.079930 -0.663895 1.701846 N 2.537111 -0.004359 -0.028932 O 2.492063 1.190610 0.071553 O 3.369704 -0.681372 -0.540896 Rotational constants (GHz): 2.4355100 0.6133100 0.5374700 Vibrational harmonic frequencies (cm-1): 47.0559 52.7789 80.8974 105.4650 149.3625 187.4380 209.3533 294.6961 331.1580 369.4956 409.5965 429.1280 448.0567 550.3582 590.1692 689.6576 704.7685 731.8385 785.8764 821.2013 841.7021 928.3095 953.6480 983.0876 1004.8078 1023.6444 1069.9320 1099.4064 1134.9740 1199.6921 1248.4178 1286.2969 1327.8408 1343.5382 1356.0971 1375.1932 1400.6980 1421.0129 1457.0993 1484.2201 1511.5528 1739.5060 1760.5161 3019.4665 3061.6170 3115.4867 3159.3497 3162.5404 3174.6339 3252.2257 3838.7057 Zero-point correction (Hartree): 0.142895 isoprene5NO3-4-OH-3-oxy.hlpmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97330345 Electronic state : 2-A Cartesian coordinates (Angs): C 0.930866 2.257306 0.442950 C 0.664977 1.010255 0.090504 C 1.189665 -0.156900 0.890276 C -0.135311 0.701800 -1.142036 O 0.217389 -0.834272 1.568332 C 1.890484 -1.229863 -0.009175 H 1.954150 0.194805 1.600121 O 2.784512 -0.628563 -0.907673 H 1.561299 2.476390 1.295334 H 0.525954 3.100051 -0.102660 H 2.371769 -1.957377 0.644507 H 1.133199 -1.736517 -0.602622 H 3.519627 -0.239577 -0.426826 O -1.008650 -0.428662 -0.991899 H -0.698430 1.569394 -1.477920 H 0.526924 0.362675 -1.939463 N -2.074805 -0.222891 -0.126144 O -2.241629 0.888426 0.285249 O -2.703490 -1.210077 0.078168 Rotational constants (GHz): 1.7490700 0.8295400 0.7423300 Vibrational harmonic frequencies (cm-1): 56.7859 70.3673 86.1097 113.4420 115.4095 195.9076 208.3326 276.2570 312.4253 338.0091 366.9192 409.4426 420.6925 539.3112 572.2390 680.8844 723.4755 724.9429 782.4173 822.9179 895.2564 925.0143 959.4456 976.1287 1001.8894 1019.8050 1072.9944 1099.2029 1131.0080 1139.8826 1242.9832 1293.8902 1326.6003 1334.8299 1366.5868 1368.3163 1398.7211 1414.3783 1469.7615 1486.3432 1522.7111 1753.2296 1772.8632 2974.3558 3086.5149 3094.7382 3152.9166 3157.1323 3161.7205 3245.7359 3873.7714 Zero-point correction (Hartree): 0.142465 isoprene5NO3-4-OH-3-oxy.hlpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96982264 Electronic state : 2-A Cartesian coordinates (Angs): C -0.144227 1.962611 -0.474655 C -0.344671 0.741987 -0.001239 C -1.493108 -0.119372 -0.492585 C 0.525886 0.143405 1.065476 O -1.310797 -1.445331 -0.302484 C -2.774286 0.253611 0.347580 H -1.741422 0.113936 -1.538602 O -3.915121 -0.452491 -0.023372 H -0.775296 2.370112 -1.256322 H 0.661019 2.585018 -0.109744 H -2.577524 0.020748 1.392975 H -2.888348 1.334920 0.236635 H -4.143962 -0.251892 -0.934537 O 1.455168 -0.811540 0.513201 H 1.068084 0.904062 1.618518 H -0.051929 -0.476257 1.747738 N 2.573842 -0.254792 -0.078120 O 2.743707 0.927610 0.036770 O 3.253908 -1.057067 -0.633774 Rotational constants (GHz): 2.6010000 0.5642800 0.5058500 Vibrational harmonic frequencies (cm-1): 35.7890 51.2102 71.8130 102.4165 119.6860 180.5780 200.4437 265.7948 301.8852 327.1425 354.7565 418.8637 484.7818 550.1607 583.2574 682.0795 699.1508 763.6641 821.5111 834.9662 868.4775 910.6082 930.0943 976.7863 998.7941 1009.3408 1063.2883 1068.7562 1164.0193 1195.0161 1267.9859 1284.7805 1312.4343 1330.2094 1374.4961 1385.7732 1403.4990 1421.5430 1457.4558 1486.9805 1499.3749 1747.1838 1758.6517 2986.7637 3057.1968 3119.1152 3136.9122 3157.9146 3177.9478 3250.4693 3874.3960 Zero-point correction (Hartree): 0.142445 isoprene5NO3-4-OH-3-oxy.hlppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97077021 Electronic state : 2-A Cartesian coordinates (Angs): C -0.248078 1.936202 -0.591651 C -0.482695 0.691867 -0.204686 C -1.542248 -0.151281 -0.887211 C 0.257743 0.044828 0.930669 O -1.293490 -1.494207 -0.839373 C -2.917446 0.041536 -0.198648 H -1.695155 0.180944 -1.923019 O -2.768398 -0.208371 1.179547 H -0.782675 2.372231 -1.427973 H 0.486751 2.553037 -0.093492 H -3.215637 1.075795 -0.388541 H -3.632468 -0.641915 -0.660891 H -3.625366 -0.161487 1.608272 O 1.304976 -0.824938 0.445688 H 0.679880 0.780384 1.608167 H -0.385698 -0.643191 1.470690 N 2.465306 -0.184360 0.065833 O 2.565627 0.990064 0.293576 O 3.254981 -0.913072 -0.447548 Rotational constants (GHz): 2.2695200 0.6382800 0.5912900 Vibrational harmonic frequencies (cm-1): 45.7270 57.4433 78.6807 96.3299 117.0641 135.6269 194.9027 205.9611 298.0999 325.5304 377.7383 401.3829 460.6936 577.1373 591.2930 697.9940 731.5725 749.3376 806.2531 824.4395 917.3770 932.5743 947.8404 975.5939 993.4763 1012.7954 1066.6437 1088.9939 1112.4357 1195.9011 1244.4238 1277.0935 1288.9383 1328.2934 1346.8961 1374.0132 1418.3050 1426.8303 1455.9719 1492.7057 1511.7040 1748.1674 1753.8687 3003.1738 3048.4693 3101.5519 3133.5749 3158.9939 3193.0588 3252.8509 3896.0514 Zero-point correction (Hartree): 0.142321 isoprene5NO3-4-OH-3-oxy.hlptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97241804 Electronic state : 2-A Cartesian coordinates (Angs): C -1.128783 2.143282 -0.539010 C -0.679029 0.964097 -0.137096 C -1.120869 -0.314708 -0.811007 C 0.217330 0.859183 1.070679 O -0.098380 -1.064057 -1.308558 C -1.912617 -1.229657 0.180268 H -1.839074 -0.087623 -1.611100 O -3.089820 -0.597524 0.601878 H -1.827013 2.222683 -1.362220 H -0.811102 3.065279 -0.068019 H -2.196221 -2.135491 -0.348036 H -1.258023 -1.494919 1.014064 H -2.877936 0.254866 0.994651 O 1.111210 -0.257954 1.050488 H 0.770080 1.783489 1.225078 H -0.366852 0.645449 1.967583 N 2.120358 -0.165899 0.097251 O 2.786851 -1.145116 0.032516 O 2.203569 0.861448 -0.510794 Rotational constants (GHz): 1.8689700 0.7982800 0.7042500 Vibrational harmonic frequencies (cm-1): 41.0463 59.4161 86.3148 104.4408 120.8338 196.1919 202.6714 269.5591 290.7418 330.8411 357.6058 404.1739 407.3293 511.8842 573.9179 678.8363 707.2580 724.0490 761.3372 819.1239 889.4799 921.9118 957.8503 978.4027 996.3190 1021.3522 1071.9760 1105.5990 1123.6515 1168.8623 1206.2916 1302.9942 1334.6486 1337.6763 1352.8407 1368.6321 1397.6462 1415.7146 1469.3489 1480.5603 1523.9479 1745.4893 1778.9675 2994.8072 3063.9127 3081.5187 3141.0728 3159.2708 3161.2858 3246.5333 3850.9433 Zero-point correction (Hartree): 0.141923 isoprene5NO3-4-OH-3-oxy.hlpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96999736 Electronic state : 2-A Cartesian coordinates (Angs): C -0.437345 2.553988 -0.401623 C -0.369329 1.304046 0.027383 C -1.273458 0.232321 -0.540905 C 0.581406 0.920327 1.129586 O -0.592449 -0.728417 -1.228685 C -2.057777 -0.506952 0.590739 H -2.034347 0.696560 -1.185825 O -3.068368 -1.339750 0.109248 H -1.157265 2.850069 -1.153547 H 0.224770 3.321579 -0.021443 H -1.363408 -1.135816 1.144511 H -2.441966 0.276390 1.253016 H -3.738321 -0.816609 -0.337734 O 1.105496 -0.408371 1.019486 H 1.392791 1.640106 1.213280 H 0.057073 0.863888 2.084745 N 1.983768 -0.592992 -0.043402 O 2.312432 -1.724807 -0.180791 O 2.307053 0.380392 -0.659794 Rotational constants (GHz): 1.5932300 0.8510900 0.6820100 Vibrational harmonic frequencies (cm-1): 55.0154 75.1793 93.1947 107.2494 115.5927 165.8520 219.0598 276.6503 287.2923 333.8874 351.1698 389.5003 482.0482 500.0743 574.9564 681.0203 724.5029 736.1460 817.9965 863.4856 879.1534 920.3842 924.8094 976.0556 982.8870 1021.1048 1067.2582 1104.3920 1158.2131 1168.1361 1276.4981 1283.9180 1305.1691 1334.0269 1368.8133 1389.5531 1402.1160 1418.1473 1468.4717 1481.2305 1509.1818 1749.3742 1778.0723 2984.9836 3033.7860 3087.8803 3142.6843 3145.7568 3162.2859 3246.4600 3877.5972 Zero-point correction (Hartree): 0.142382 isoprene5NO3-4-OH-3-oxy.hlpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97534784 Electronic state : 2-A Cartesian coordinates (Angs): C -0.372352 2.545616 -0.493555 C -0.349306 1.317441 -0.002022 C -1.280146 0.233373 -0.487616 C 0.592010 0.940436 1.109008 O -0.628134 -0.802097 -1.114106 C -2.203429 -0.342983 0.604176 H -1.946066 0.641609 -1.266880 O -3.103121 -1.264907 0.056877 H -1.084936 2.833914 -1.255292 H 0.321536 3.303893 -0.153554 H -1.583260 -0.799195 1.382766 H -2.782401 0.467631 1.045055 H -2.592887 -1.916101 -0.436360 O 1.071099 -0.406991 1.001212 H 1.425462 1.635534 1.177491 H 0.071689 0.910540 2.066955 N 1.988293 -0.610648 -0.028997 O 2.275917 -1.753460 -0.170499 O 2.375757 0.356632 -0.615629 Rotational constants (GHz): 1.6146900 0.8481800 0.6739900 Vibrational harmonic frequencies (cm-1): 52.4634 68.2065 88.3340 104.6374 118.1700 168.0574 218.8389 285.4276 323.6681 365.6946 387.1736 420.1136 489.3510 515.9684 581.0315 684.6016 721.5717 740.9586 818.2293 851.0587 896.3269 918.7990 945.4040 979.7328 1008.0085 1021.0785 1063.7345 1095.9732 1120.3765 1154.3762 1221.4492 1278.5443 1293.7597 1330.4223 1365.3702 1376.3058 1411.6800 1414.1514 1467.3645 1481.6976 1513.4902 1752.3388 1778.6043 2958.4048 3040.3454 3092.5093 3123.2196 3150.9452 3163.4202 3247.9112 3843.5679 Zero-point correction (Hartree): 0.142415 isoprene5NO3-4-OH-3-oxy.hltmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96853399 Electronic state : 2-A Cartesian coordinates (Angs): C -2.363589 -1.819035 -0.156093 C -1.418968 -0.892849 -0.097551 C -1.724670 0.533546 0.327068 C -0.004015 -1.204288 -0.485300 O -1.246371 0.828600 1.582890 C -1.348677 1.608515 -0.691418 H -2.818935 0.599921 0.458570 O 0.057356 1.619422 -0.847839 H -3.397369 -1.588292 0.065828 H -2.134302 -2.840748 -0.430146 H -1.848644 1.394869 -1.642126 H -1.706292 2.565457 -0.304834 H 0.327509 2.416428 -1.307672 O 0.836606 -0.701723 0.564325 H 0.155696 -2.276654 -0.590723 H 0.257980 -0.703624 -1.413154 N 2.072509 -0.242168 0.152769 O 2.412138 -0.473519 -0.973397 O 2.667311 0.323781 1.013350 Rotational constants (GHz): 1.6559700 0.8597600 0.7418600 Vibrational harmonic frequencies (cm-1): 44.5849 58.7997 69.7726 114.5090 144.1697 177.1517 192.2516 226.9849 276.5850 289.3450 330.6868 413.5596 436.8840 572.0189 669.2737 705.0963 741.3651 750.2451 814.4459 823.1574 934.4161 942.6152 981.6732 982.9790 1009.0913 1050.3267 1083.8361 1096.8928 1136.0793 1165.6555 1236.6041 1260.5967 1277.3393 1302.0756 1336.5035 1368.3990 1422.6674 1445.3517 1468.4034 1498.2034 1510.4167 1747.0191 1761.3831 2956.2772 3031.3013 3087.4335 3099.1569 3163.9386 3164.7197 3247.7797 3899.6684 Zero-point correction (Hartree): 0.142430 isoprene5NO3-4-OH-3-oxy.hltptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97239779 Electronic state : 2-A Cartesian coordinates (Angs): C 1.220429 2.582089 0.138769 C 0.801430 1.334200 -0.002393 C 1.702091 0.147849 0.264727 C -0.586999 1.040533 -0.486865 O 1.447936 -0.474603 1.464062 C 1.735511 -0.891529 -0.866487 H 2.738458 0.508797 0.388397 O 2.679219 -1.888792 -0.589218 H 2.239267 2.802470 0.429466 H 0.562452 3.424017 -0.033598 H 0.732909 -1.315223 -0.989875 H 2.026324 -0.407940 -1.798942 H 2.494451 -2.226453 0.293881 O -1.135456 0.064456 0.418064 H -1.208835 1.933166 -0.488734 H -0.576954 0.616313 -1.492113 N -2.383153 -0.406066 0.046467 O -2.874450 0.059371 -0.943724 O -2.812344 -1.231873 0.785784 Rotational constants (GHz): 1.5352000 0.7021400 0.5773200 Vibrational harmonic frequencies (cm-1): 44.5408 49.5316 74.3691 112.6689 142.9147 157.6026 208.3069 246.3910 286.4495 344.2221 374.5164 416.7086 512.1389 519.2860 577.3975 678.4430 747.7062 760.0028 821.2078 858.1214 922.1459 960.5035 978.1852 992.3126 1033.3853 1041.0033 1079.1565 1083.1076 1122.0074 1163.2176 1216.2536 1266.1282 1277.6361 1325.2267 1367.7652 1376.1769 1414.1288 1423.0585 1469.7824 1506.8236 1517.1446 1750.7476 1763.7852 2951.6519 3036.0415 3082.8480 3118.1250 3145.9723 3164.8357 3250.0358 3841.1234 Zero-point correction (Hartree): 0.142551 isoprene5NO3-4-OH-3-oxy.hlttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97278516 Electronic state : 2-A Cartesian coordinates (Angs): C -2.276452 -1.929379 -0.010696 C -1.401323 -0.937561 -0.060566 C -1.790862 0.501408 0.238958 C 0.021916 -1.168950 -0.467103 O -1.308334 0.893017 1.473779 C -1.391799 1.509187 -0.844446 H -2.886088 0.515366 0.358879 O -0.005348 1.765283 -0.833432 H -3.316564 -1.754820 0.230734 H -1.979940 -2.950234 -0.213748 H -1.639540 1.123138 -1.833692 H -1.958151 2.431048 -0.683322 H 0.232033 2.064299 0.052014 O 0.834200 -0.585412 0.565815 H 0.249010 -2.229591 -0.558127 H 0.245075 -0.665294 -1.406081 N 2.102039 -0.223482 0.148774 O 2.662689 0.486306 0.923875 O 2.488170 -0.661416 -0.895657 Rotational constants (GHz): 1.6486400 0.8628000 0.7215600 Vibrational harmonic frequencies (cm-1): 24.5647 58.5218 76.1839 120.7193 146.1216 192.1011 218.7261 238.7900 273.8569 320.2053 416.5567 431.7514 451.6539 562.6492 664.9654 718.2651 735.9712 746.7386 799.8750 820.8109 920.9081 946.1152 971.3172 987.7919 996.5944 1038.1491 1070.7970 1083.6340 1112.7526 1164.3449 1237.7879 1270.7352 1289.7742 1316.8825 1367.7286 1382.4427 1418.6275 1426.1680 1465.1120 1498.1367 1506.5871 1749.1125 1762.0018 2975.3747 3047.4103 3098.4339 3113.3600 3152.8381 3167.9618 3252.9329 3827.2979 Zero-point correction (Hartree): 0.142700 isoprene5NO3-4-OH-3-oxy.hlttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97129590 Electronic state : 2-A Cartesian coordinates (Angs): C -1.307362 2.169694 -0.133192 C -0.859128 0.923406 -0.152622 C -1.584250 -0.178703 -0.904035 C 0.368907 0.509072 0.598130 O -0.843805 -1.294441 -1.098185 C -2.828063 -0.649646 -0.054444 H -2.008894 0.195474 -1.845261 O -2.518111 -0.895899 1.284067 H -2.194434 2.457778 -0.685372 H -0.797378 2.945630 0.422042 H -3.580854 0.134350 -0.164403 H -3.199881 -1.575576 -0.485170 H -2.405888 -0.057008 1.740022 O 1.397210 0.378078 -0.403445 H 0.670616 1.260418 1.325557 H 0.223133 -0.452362 1.087179 N 2.572941 -0.169469 0.070139 O 3.400350 -0.307983 -0.773869 O 2.632154 -0.425425 1.240357 Rotational constants (GHz): 2.0334100 0.6051400 0.5817100 Vibrational harmonic frequencies (cm-1): 40.7677 43.9591 59.6131 108.1862 139.1782 163.6062 206.9781 250.1538 311.7051 334.9870 374.7720 414.4985 458.1089 571.4762 609.9504 682.5292 737.4539 770.8152 792.1709 820.5532 899.0727 906.5215 956.3357 980.1554 986.4650 1025.1838 1044.0502 1079.7361 1154.3007 1183.1434 1256.3112 1265.4684 1316.8967 1342.1362 1373.9513 1386.8559 1399.3659 1427.5289 1462.8036 1496.9715 1507.6189 1749.0495 1759.7357 3003.1830 3064.1248 3097.2580 3155.5544 3157.2738 3158.3884 3244.1438 3862.9080 Zero-point correction (Hartree): 0.142600 isoprene5NO3-4-OH-3-oxy.hlttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97354769 Electronic state : 2-A Cartesian coordinates (Angs): C -1.278704 1.910881 -0.629837 C -0.807157 0.721033 -0.282311 C -1.531714 -0.557514 -0.636606 C 0.453722 0.569479 0.513132 O -0.740791 -1.649168 -0.686803 C -2.569375 -0.888273 0.520214 H -2.150016 -0.434282 -1.534084 O -3.561988 0.085668 0.590713 H -2.176834 2.003054 -1.228802 H -0.772921 2.824055 -0.344214 H -3.044269 -1.832898 0.272149 H -2.012173 -0.993070 1.453994 H -3.166626 0.919709 0.863881 O 1.475712 0.251838 -0.451171 H 0.721339 1.489858 1.028379 H 0.381564 -0.246871 1.230265 N 2.692308 -0.079735 0.112775 O 3.522956 -0.357954 -0.691778 O 2.775755 -0.043517 1.309220 Rotational constants (GHz): 2.3858100 0.5502500 0.5187600 Vibrational harmonic frequencies (cm-1): 44.7473 49.6684 58.9350 138.9468 144.7877 167.7505 202.8232 244.7855 323.0504 334.0270 389.9397 421.9881 443.0521 551.6109 585.3170 670.0794 729.6230 742.2958 787.5636 820.5314 855.9927 951.4049 978.6556 986.4793 999.3902 1034.9102 1082.0947 1093.4006 1134.9653 1199.1776 1244.2957 1264.0779 1318.3432 1343.0409 1358.0132 1375.6999 1401.5734 1430.2695 1463.0660 1504.9779 1511.9858 1742.2631 1760.4093 3022.0547 3066.3056 3095.7090 3152.4330 3158.6733 3165.2962 3245.9419 3845.3101 Zero-point correction (Hartree): 0.142699 isoprene5NO3-4-OH-3-oxy.hlttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96995954 Electronic state : 2-A Cartesian coordinates (Angs): C 1.664040 2.200468 -0.093743 C 1.058451 1.026244 -0.016300 C 1.714132 -0.171523 0.641593 C -0.299481 0.815827 -0.611722 O 1.309135 -0.387408 1.934037 C 1.573818 -1.472393 -0.171380 H 2.793800 0.044089 0.742475 O 1.906333 -1.288733 -1.528154 H 2.670529 2.338401 0.280437 H 1.178006 3.062460 -0.531897 H 2.174368 -2.247055 0.308048 H 0.532684 -1.791953 -0.144741 H 2.849916 -1.132666 -1.613769 O -1.108755 0.229475 0.428889 H -0.745105 1.752375 -0.938955 H -0.251112 0.124288 -1.453593 N -2.380013 -0.123115 0.017498 O -3.022887 -0.645826 0.871440 O -2.684920 0.132507 -1.113859 Rotational constants (GHz): 1.5874700 0.6859100 0.6666400 Vibrational harmonic frequencies (cm-1): 47.4913 52.2521 63.4168 117.7832 136.4551 164.2754 204.6553 241.4610 266.7115 285.8424 356.8414 407.7270 431.7999 547.3587 570.0896 683.3610 738.0738 760.8117 808.2446 822.2473 899.2180 953.7306 986.9327 991.8939 1018.6758 1037.4870 1072.0533 1076.4929 1091.4490 1130.3184 1227.5350 1262.9647 1280.3374 1325.2753 1364.3395 1373.7069 1402.4665 1421.5070 1468.6470 1510.1719 1522.6350 1750.5639 1759.3633 2932.9135 3074.7886 3089.9736 3133.9507 3151.3915 3163.5095 3247.7516 3878.9554 Zero-point correction (Hartree): 0.141948 isoprene5NO3-4-OH-3-oxy.hlttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97023789 Electronic state : 2-A Cartesian coordinates (Angs): C 1.665110 2.188900 -0.253591 C 1.057970 1.024433 -0.095865 C 1.703756 -0.127517 0.651451 C -0.297635 0.772649 -0.677109 O 1.292060 -0.218403 1.958850 C 1.563733 -1.476505 -0.052268 H 2.781732 0.097556 0.736425 O 2.041619 -1.316445 -1.373040 H 2.671641 2.350758 0.109387 H 1.180176 3.016979 -0.753868 H 2.140805 -2.213922 0.508695 H 0.512064 -1.780027 -0.036351 H 1.994767 -2.155564 -1.835747 O -1.117671 0.291575 0.409098 H -0.734305 1.678261 -1.091958 H -0.252190 0.006720 -1.451604 N -2.376318 -0.123673 0.022010 O -3.028760 -0.551756 0.920310 O -2.664507 -0.008323 -1.137062 Rotational constants (GHz): 1.5947100 0.6849400 0.6659500 Vibrational harmonic frequencies (cm-1): 44.4378 51.4926 59.1340 119.8868 132.5682 163.6640 207.0771 249.5515 257.0950 294.3067 351.0909 430.9554 465.9844 538.5866 571.7623 679.9124 738.8562 762.2596 810.5136 822.5823 953.8808 981.7373 989.4668 1001.1607 1033.1696 1058.7178 1072.5386 1104.3354 1124.6121 1176.1075 1207.1530 1249.9692 1265.5106 1279.5636 1329.1776 1366.6038 1419.6314 1439.9528 1466.4331 1509.7665 1535.4895 1755.0696 1758.3323 2948.5521 3042.1566 3091.5942 3095.7446 3151.6793 3167.1690 3251.9398 3894.8919 Zero-point correction (Hartree): 0.142326 isoprene5NO3-4-OH-3-oxy.hltttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96957696 Electronic state : 2-A Cartesian coordinates (Angs): C -0.933418 2.342060 -0.291066 C -0.648453 1.064903 -0.091345 C -1.582532 -0.043482 -0.537894 C 0.601501 0.634045 0.612230 O -0.986112 -1.250288 -0.664225 C -2.683525 -0.232628 0.575056 H -2.124065 0.241113 -1.451920 O -3.630038 -1.205401 0.267727 H -1.833772 2.642529 -0.814044 H -0.276358 3.129471 0.053092 H -2.188950 -0.542274 1.494398 H -3.122724 0.757525 0.720873 H -4.117384 -0.953354 -0.520754 O 1.510124 0.237149 -0.434280 H 1.044607 1.448492 1.181523 H 0.423739 -0.219111 1.264476 N 2.674343 -0.344735 0.026058 O 3.405886 -0.687939 -0.847321 O 2.819275 -0.428600 1.214107 Rotational constants (GHz): 2.1498800 0.5491700 0.4959600 Vibrational harmonic frequencies (cm-1): 34.7499 40.9322 60.7528 112.0124 134.8748 161.0903 200.3671 247.2058 275.4784 314.3872 340.6145 381.6511 488.5376 556.3061 578.5606 652.3175 725.4184 770.8729 820.6599 842.9472 878.6973 916.9955 957.9801 982.4539 988.2784 1030.1658 1060.6040 1079.2993 1164.3456 1190.7323 1259.8289 1269.4472 1308.0811 1319.4051 1374.3567 1386.8858 1403.1670 1429.8992 1462.2921 1499.7687 1504.5893 1750.5876 1758.8833 2990.2357 3056.2611 3099.0476 3136.6572 3156.2174 3158.9563 3246.0643 3874.9247 Zero-point correction (Hartree): 0.142237 isoprene5NO3-4-OH-3-oxy.lcmmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97489529 Electronic state : 2-A Cartesian coordinates (Angs): C -0.350617 -1.223329 -0.910571 C -0.388031 -0.012843 -0.380926 C -1.514847 0.477510 0.525467 C 0.684425 1.020777 -0.614713 O -2.016640 1.579916 -0.138048 C -2.608988 -0.530390 0.849508 H -1.023760 0.816221 1.452419 O -3.350980 -0.889079 -0.290297 H -1.152489 -1.931890 -0.765187 H 0.496997 -1.532366 -1.509428 H -2.171023 -1.439927 1.259751 H -3.255366 -0.092240 1.616553 H -3.615592 -0.076754 -0.734562 O 1.967817 0.430397 -0.841715 H 0.508232 1.575142 -1.534683 H 0.739400 1.728290 0.210020 N 2.530545 -0.132975 0.295518 O 1.970305 0.047077 1.339318 O 3.533016 -0.731560 0.071229 Rotational constants (GHz): 2.5445300 0.5671600 0.5474800 Vibrational harmonic frequencies (cm-1): 21.1880 53.0509 73.3411 107.1872 144.8364 197.1589 208.3379 306.7661 322.2304 342.4217 381.4600 397.9495 470.7939 536.7745 655.1228 697.1392 709.9192 727.3903 811.8672 828.8253 907.8035 926.1739 958.7970 993.6620 1018.5047 1030.6230 1066.5739 1087.8011 1147.9324 1165.4755 1223.7944 1251.4567 1299.7189 1356.3368 1380.3347 1398.1331 1424.5935 1432.4294 1449.2771 1484.9934 1516.4275 1747.0370 1766.1709 2967.2208 3042.7383 3107.0001 3121.0737 3153.4884 3175.0538 3270.5993 3843.4441 Zero-point correction (Hartree): 0.142860 isoprene5NO3-4-OH-3-oxy.lcmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97314184 Electronic state : 2-A Cartesian coordinates (Angs): C 0.272986 -0.467540 1.472481 C 0.438589 0.341566 0.437839 C 1.745744 0.499224 -0.315647 C -0.654427 1.242394 -0.071998 O 2.147712 1.811660 -0.293847 C 2.855286 -0.479909 0.060467 H 1.523928 0.318790 -1.388528 O 2.560074 -1.793618 -0.354886 H 1.076117 -1.083090 1.855276 H -0.678026 -0.533757 1.984575 H 3.757996 -0.175457 -0.464888 H 3.056720 -0.423638 1.134812 H 1.713374 -2.064796 0.010299 O -1.953365 0.847429 0.370078 H -0.547617 2.245989 0.335842 H -0.633450 1.310159 -1.158561 N -2.441062 -0.291098 -0.261407 O -1.813297 -0.727408 -1.182793 O -3.457459 -0.684429 0.214218 Rotational constants (GHz): 2.0604800 0.6224700 0.5527000 Vibrational harmonic frequencies (cm-1): 16.2293 43.7434 68.5950 107.6083 154.5488 200.6878 225.7418 270.4674 310.8966 352.2258 383.5027 426.9458 442.6500 529.4621 574.8225 669.9101 693.5907 746.8227 811.6406 827.4477 922.9665 948.5482 970.9154 989.0815 1016.5048 1053.9497 1079.9076 1111.7701 1125.4468 1147.1409 1206.1027 1243.3477 1261.7458 1301.5128 1356.5569 1381.7430 1411.3306 1433.6052 1458.1920 1479.8062 1524.9460 1747.9490 1768.2997 2890.4044 3047.6162 3104.0482 3138.8576 3150.1073 3170.5705 3250.9566 3868.0750 Zero-point correction (Hartree): 0.142202 isoprene5NO3-4-OH-3-oxy.lcmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97680079 Electronic state : 2-A Cartesian coordinates (Angs): C -0.004983 -1.359585 -0.942853 C -0.281697 -0.153420 -0.474782 C -1.603341 0.222764 0.150828 C 0.701282 0.986438 -0.517722 O -2.015614 1.472779 -0.237127 C -2.742063 -0.794398 0.018210 H -1.435033 0.364682 1.240607 O -3.893409 -0.323287 0.663711 H -0.725479 -2.164135 -0.910575 H 0.962812 -1.583394 -1.372218 H -2.920390 -0.986538 -1.045041 H -2.461799 -1.730643 0.497122 H -4.055437 0.575390 0.357952 O 2.044394 0.548038 -0.727898 H 0.514968 1.633569 -1.372924 H 0.640206 1.592272 0.384541 N 2.622797 -0.050912 0.384376 O 2.020898 -0.003491 1.418140 O 3.681904 -0.538492 0.149152 Rotational constants (GHz): 2.7970000 0.5099700 0.4949300 Vibrational harmonic frequencies (cm-1): 27.2927 56.0357 67.4885 108.1590 143.0229 169.7699 261.5414 321.0673 327.9996 342.5461 392.5884 416.2325 472.1970 522.4926 595.3628 688.1750 708.0455 753.5374 821.4806 856.6158 915.9989 925.7031 965.0116 981.8529 1026.9423 1036.5687 1082.3215 1124.8688 1131.5652 1162.7928 1186.6375 1254.7403 1272.9950 1304.4245 1360.4747 1382.2498 1421.2189 1434.3711 1460.9644 1478.8873 1520.1360 1753.4172 1767.7153 2877.8140 3040.3281 3106.7932 3134.4642 3151.2444 3178.7819 3263.1687 3845.2668 Zero-point correction (Hartree): 0.142616 isoprene5NO3-4-OH-3-oxy.lcmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97153699 Electronic state : 2-A Cartesian coordinates (Angs): C -0.011487 1.810810 -0.391977 C -0.514047 0.785933 0.277177 C -2.024787 0.544165 0.378839 C 0.332714 -0.214352 1.017292 O -2.568780 1.079859 -0.770684 C -2.400663 -0.933272 0.489186 H -2.394426 1.092170 1.257877 O -1.871312 -1.682111 -0.574591 H -0.650559 2.505050 -0.916276 H 1.054707 1.989314 -0.422377 H -2.014320 -1.360664 1.415465 H -3.491923 -1.001999 0.524279 H -2.101990 -1.237077 -1.397289 O 1.720008 0.112562 0.980774 H 0.104539 -0.204061 2.084203 H 0.171922 -1.217905 0.627490 N 2.376884 -0.280181 -0.184278 O 1.770110 -0.944075 -0.969878 O 3.499160 0.113358 -0.228938 Rotational constants (GHz): 2.1391300 0.6629800 0.5994100 Vibrational harmonic frequencies (cm-1): 29.4308 51.8321 65.9058 99.5245 147.5658 196.6518 230.4747 324.5935 335.5614 369.8995 387.6577 430.7084 444.3979 526.7754 634.1362 661.1479 716.1058 758.1239 813.8336 822.3443 909.0580 918.5085 948.8809 985.1037 1014.2216 1045.8356 1058.1296 1108.5866 1149.4024 1161.5497 1220.5052 1257.0911 1317.5214 1327.5981 1380.4746 1386.4012 1417.9491 1425.5398 1448.3601 1489.3725 1521.9806 1738.8119 1771.6122 2988.4165 3050.0902 3085.7935 3109.6533 3146.2515 3185.1731 3274.2167 3839.1977 Zero-point correction (Hartree): 0.142905 isoprene5NO3-4-OH-3-oxy.lcmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97657155 Electronic state : 2-A Cartesian coordinates (Angs): C -0.346142 -1.190102 1.352763 C -0.547870 -0.938222 0.070180 C -1.878878 -0.455078 -0.460705 C 0.529736 -1.063508 -0.971705 O -2.935963 -0.726870 0.332858 C -1.846005 1.122628 -0.606653 H -2.048764 -0.812893 -1.489407 O -1.523816 1.777537 0.571995 H -1.158636 -1.082260 2.057314 H 0.619753 -1.509074 1.722390 H -1.136763 1.340227 -1.410601 H -2.841851 1.438672 -0.907086 H -0.588109 1.644833 0.757702 O 1.850523 -0.930557 -0.432383 H 0.552659 -2.064295 -1.402262 H 0.394256 -0.344925 -1.779568 N 2.156047 0.347377 -0.006778 O 3.194839 0.419093 0.562195 O 1.370676 1.223768 -0.260203 Rotational constants (GHz): 2.0249300 0.7538800 0.6553800 Vibrational harmonic frequencies (cm-1): 62.8750 65.3569 84.4627 132.6265 144.5170 211.0360 229.7972 307.6924 328.2504 358.6373 374.1010 397.1840 453.0972 582.9611 614.8201 659.8458 708.8979 753.0563 781.3574 822.2284 902.9633 913.8737 932.4529 960.2188 989.8621 1021.7898 1038.0893 1089.8030 1161.9175 1184.6203 1224.4469 1259.8477 1301.9884 1363.6931 1375.9041 1399.3111 1416.6837 1436.3751 1439.6847 1484.8624 1500.4754 1753.0753 1761.1366 2962.1328 3051.8897 3092.3935 3136.1349 3150.2568 3172.9203 3266.1411 3843.1813 Zero-point correction (Hartree): 0.142752 isoprene5NO3-4-OH-3-oxy.lcmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97185434 Electronic state : 2-A Cartesian coordinates (Angs): C -0.289437 1.440174 0.446130 C -0.397273 0.132611 0.285946 C -1.552301 -0.551882 -0.414035 C 0.645054 -0.836971 0.778775 O -1.944307 -1.684108 0.261519 C -2.728419 0.326622 -0.809769 H -1.133708 -0.971393 -1.353748 O -3.290780 0.873384 0.365171 H -1.063078 2.116738 0.114751 H 0.577518 1.870691 0.930493 H -2.387243 1.111004 -1.492953 H -3.445298 -0.308495 -1.334528 H -4.172897 1.198263 0.176020 O 1.931276 -0.228499 0.931963 H 0.417144 -1.184305 1.784773 H 0.719063 -1.705957 0.128062 N 2.560394 0.059200 -0.269069 O 3.556770 0.695352 -0.132526 O 2.059540 -0.356663 -1.275086 Rotational constants (GHz): 2.5584100 0.5649000 0.5362600 Vibrational harmonic frequencies (cm-1): 23.8507 52.0301 69.7144 107.8877 140.3445 182.2099 200.4247 224.0914 323.1976 337.9089 352.1055 403.7281 476.4190 537.6034 650.8877 687.2864 700.1700 768.4990 817.2909 830.1501 917.1679 929.3665 970.4809 979.2391 1008.1947 1027.1945 1083.3832 1097.6910 1147.0655 1160.0419 1218.3125 1247.1673 1293.7455 1300.2314 1305.5000 1382.6607 1433.6170 1447.2328 1460.7008 1483.4455 1517.1044 1757.6467 1762.7230 2886.7824 3037.6303 3087.7438 3107.6452 3152.2785 3177.8195 3268.4189 3901.5978 Zero-point correction (Hartree): 0.142239 isoprene5NO3-4-OH-3-oxy.lcmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97757148 Electronic state : 2-A Cartesian coordinates (Angs): C 0.289128 -1.533021 -0.973338 C 0.596939 -0.826545 0.101133 C 2.004847 -0.319834 0.349644 C -0.394167 -0.459471 1.169500 O 2.983753 -1.069950 -0.190606 C 2.180292 1.102064 -0.335912 H 2.179855 -0.130429 1.419523 O 1.226877 2.003887 0.132120 H 1.057501 -1.787449 -1.690766 H -0.715698 -1.889784 -1.155766 H 3.164561 1.476801 -0.070067 H 2.117869 0.945225 -1.413862 H 0.375643 1.827831 -0.285415 O -1.751910 -0.697546 0.782111 H -0.278524 -1.108171 2.038462 H -0.271800 0.572604 1.494957 N -2.263069 0.217545 -0.115682 O -1.603365 1.190603 -0.370600 O -3.336623 -0.078069 -0.527208 Rotational constants (GHz): 2.0522500 0.7189300 0.6138700 Vibrational harmonic frequencies (cm-1): 57.8994 73.4397 87.5380 132.8853 151.5080 205.8160 232.8846 312.7179 326.3692 353.7407 385.7507 451.0285 514.6759 560.2442 605.5157 665.4114 706.3568 717.6806 784.1021 819.3797 864.1996 933.6059 947.1603 985.9756 1010.1884 1037.5086 1073.8507 1105.9554 1136.7498 1197.1765 1216.8964 1250.4710 1303.0221 1359.6854 1375.0091 1393.0438 1405.8484 1431.8552 1443.0259 1494.9602 1508.8662 1753.2302 1761.0690 2981.5670 3077.0013 3092.3533 3140.0972 3162.6912 3172.8018 3260.7765 3822.8515 Zero-point correction (Hartree): 0.143170 isoprene5NO3-4-OH-3-oxy.lcmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97294455 Electronic state : 2-A Cartesian coordinates (Angs): C 0.426088 -0.345465 1.703786 C 0.410525 0.413599 0.620276 C 1.527296 0.463776 -0.399235 C -0.755246 1.314637 0.297692 O 1.862903 1.760226 -0.698186 C 2.768847 -0.381868 -0.104516 H 1.089091 0.102023 -1.356115 O 2.500647 -1.764130 -0.044779 H 1.240560 -1.023554 1.912990 H -0.406707 -0.332333 2.396080 H 3.518493 -0.139432 -0.861153 H 3.170188 -0.101498 0.869268 H 2.222416 -2.078444 -0.908604 O -2.021594 0.673699 0.525913 H -0.804530 2.169432 0.968704 H -0.706508 1.679119 -0.725629 N -2.284524 -0.359093 -0.352421 O -3.280958 -0.955037 -0.095680 O -1.510548 -0.533476 -1.254345 Rotational constants (GHz): 1.8996700 0.6632600 0.6059200 Vibrational harmonic frequencies (cm-1): 24.8130 49.1758 78.4664 114.9225 152.2381 192.0813 238.4022 261.0829 302.5538 307.2221 385.0610 408.5516 448.9639 547.0618 590.3293 683.9811 707.2378 740.4898 812.3414 829.3787 930.5538 955.6316 962.5723 993.0332 1013.5997 1059.3384 1080.2963 1095.7428 1125.7170 1134.6621 1202.5880 1256.3782 1265.8974 1303.6893 1370.0853 1379.9461 1409.3519 1430.3569 1458.1995 1490.9108 1515.1973 1751.8205 1758.6887 2865.2563 3063.9196 3114.1406 3122.7541 3162.2956 3171.4074 3264.8922 3876.0394 Zero-point correction (Hartree): 0.142293 isoprene5NO3-4-OH-3-oxy.lcmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97290190 Electronic state : 2-A Cartesian coordinates (Angs): C -0.287964 -0.845187 -1.274926 C -0.414927 0.199487 -0.474680 C -1.679744 0.527706 0.293150 C 0.691681 1.191901 -0.235635 O -1.924799 1.876506 0.271952 C -2.922719 -0.283150 -0.054946 H -1.456776 0.327546 1.364123 O -2.733707 -1.603896 0.413424 H -1.091118 -1.555395 -1.404800 H 0.640342 -1.033349 -1.798645 H -3.770091 0.201616 0.434200 H -3.080827 -0.259431 -1.137919 H -3.541244 -2.106249 0.287447 O 1.977517 0.677688 -0.590851 H 0.588905 2.062911 -0.880189 H 0.696587 1.534917 0.797294 N 2.475556 -0.261249 0.302340 O 3.468011 -0.790375 -0.086915 O 1.883900 -0.420969 1.330431 Rotational constants (GHz): 2.1330400 0.6051500 0.5458500 Vibrational harmonic frequencies (cm-1): 27.9642 50.8437 68.8659 108.0097 136.8674 192.1480 225.0035 241.3183 285.5762 332.4525 393.6533 418.6490 449.5055 532.1598 578.8202 673.8066 692.2491 742.0056 811.0350 826.1669 924.2180 943.3226 982.3780 982.8094 1015.6226 1055.0538 1083.4358 1115.1657 1117.2438 1159.4619 1200.0327 1247.9068 1271.2134 1286.2402 1302.2171 1382.1569 1432.9622 1442.5651 1457.4332 1477.7561 1526.4387 1752.9048 1765.6589 2874.3513 3038.7511 3092.7968 3107.1280 3150.7809 3178.6084 3269.1378 3894.7742 Zero-point correction (Hartree): 0.141970 isoprene5NO3-4-OH-3-oxy.lcmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97193190 Electronic state : 2-A Cartesian coordinates (Angs): C 0.057959 1.653631 -0.911596 C -0.314442 0.921946 0.124176 C -1.748845 0.478708 0.328470 C 0.634548 0.441435 1.185836 O -2.677027 1.267278 -0.254905 C -1.919507 -0.933272 -0.347704 H -1.969434 0.328423 1.398208 O -3.113986 -1.569758 -0.014666 H -0.677525 1.987327 -1.630358 H 1.089457 1.943874 -1.059831 H -1.913785 -0.774253 -1.424140 H -1.035578 -1.517948 -0.079043 H -3.072562 -1.895887 0.887112 O 2.003036 0.487487 0.780350 H 0.617272 1.105241 2.050766 H 0.384302 -0.564288 1.523940 N 2.358851 -0.507588 -0.121031 O 3.443120 -0.350492 -0.580954 O 1.570809 -1.388773 -0.316641 Rotational constants (GHz): 2.0825500 0.6231700 0.5445800 Vibrational harmonic frequencies (cm-1): 46.5771 60.8377 67.1680 108.3937 118.5793 192.6918 234.7849 277.3355 315.7995 320.3190 346.2785 394.7368 470.8771 526.3074 604.0647 670.8363 713.6107 735.5012 820.0143 849.9129 895.0426 918.4589 923.8164 964.9928 987.1534 1031.0246 1061.9659 1100.0841 1151.0601 1195.3650 1217.2465 1264.2347 1304.4996 1348.4321 1379.8608 1390.3531 1411.8347 1434.4571 1441.1269 1484.5162 1497.7421 1755.7077 1768.3247 2960.4753 3062.5046 3086.1585 3127.4751 3144.6502 3174.9228 3264.5056 3885.9120 Zero-point correction (Hartree): 0.142405 isoprene5NO3-4-OH-3-oxy.lcmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97662685 Electronic state : 2-A Cartesian coordinates (Angs): C 0.064196 1.661777 -0.915173 C -0.299104 0.932501 0.126056 C -1.721366 0.466543 0.326488 C 0.659137 0.474058 1.190268 O -2.674034 1.194367 -0.298087 C -1.888967 -0.980180 -0.274154 H -1.971163 0.345269 1.391665 O -3.095534 -1.561917 0.107126 H -0.673737 1.975457 -1.640539 H 1.090848 1.968747 -1.063113 H -1.776119 -0.892053 -1.357333 H -1.077326 -1.593372 0.113253 H -3.818295 -1.024757 -0.230350 O 2.022573 0.496512 0.764695 H 0.660721 1.162562 2.035622 H 0.404263 -0.518724 1.560569 N 2.350161 -0.516858 -0.126921 O 1.542391 -1.383640 -0.304656 O 3.432893 -0.386987 -0.599357 Rotational constants (GHz): 2.1143400 0.6248200 0.5472000 Vibrational harmonic frequencies (cm-1): 41.6819 61.3873 67.9174 112.5940 117.8639 189.7084 232.8558 300.6551 314.6634 345.0478 376.0043 400.0983 436.3289 519.8428 608.8553 669.0312 715.8283 728.5487 809.8242 820.3753 884.6384 923.4562 924.6362 969.9179 987.2858 1030.0420 1071.2858 1102.7253 1128.7518 1195.6235 1208.8941 1233.5811 1302.8283 1345.9172 1373.7915 1382.9741 1420.4857 1438.9074 1441.4715 1486.7605 1504.1982 1754.0446 1768.0248 2981.5891 3066.1490 3089.5032 3131.1148 3145.1154 3174.2244 3263.4184 3863.3829 Zero-point correction (Hartree): 0.142303 isoprene5NO3-4-OH-3-oxy.lcpmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97137403 Electronic state : 2-A Cartesian coordinates (Angs): C 0.297271 -1.369121 0.157394 C 0.454125 -0.123218 -0.254757 C 1.777832 0.619088 -0.189046 C -0.654121 0.693855 -0.859866 O 1.614916 1.908624 0.246731 C 2.914064 -0.085837 0.545695 H 2.126480 0.757257 -1.235791 O 3.328444 -1.189182 -0.236327 H 1.121907 -1.937946 0.560107 H -0.657109 -1.871685 0.073055 H 3.716001 0.644714 0.668808 H 2.569080 -0.399793 1.535598 H 4.091033 -1.602221 0.173919 O -1.883947 -0.024870 -0.961153 H -0.803777 1.620548 -0.312663 H -0.424887 0.941719 -1.897478 N -2.623945 -0.072582 0.213593 O -2.242176 0.574972 1.143423 O -3.580504 -0.776185 0.125172 Rotational constants (GHz): 2.4730600 0.5551400 0.5085800 Vibrational harmonic frequencies (cm-1): 16.9719 41.4527 64.2601 89.6750 145.3070 204.8037 231.5646 252.6482 301.8271 344.7268 378.6129 442.0118 445.4602 531.0566 569.5848 659.5804 708.6345 737.8833 812.6021 825.7921 921.9847 944.9271 978.7564 987.9647 1027.0718 1050.5333 1107.5542 1109.0786 1118.9694 1168.8946 1193.0082 1248.8010 1269.7659 1286.9291 1312.0323 1382.5146 1430.0427 1443.9862 1464.9574 1485.5429 1530.5991 1756.8951 1766.3667 2874.9477 3043.6644 3092.7231 3095.7638 3159.3771 3183.1580 3270.6706 3892.4151 Zero-point correction (Hartree): 0.142168 isoprene5NO3-4-OH-3-oxy.lcpmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97397698 Electronic state : 2-A Cartesian coordinates (Angs): C -0.193770 -1.213915 1.589570 C 0.284972 -0.928321 0.390122 C 1.743582 -0.611767 0.160238 C -0.565275 -0.873004 -0.849636 O 2.200927 -1.025898 -1.042954 C 1.925453 0.959804 0.174828 H 2.366298 -0.986344 0.985756 O 3.253875 1.358500 0.058992 H 0.461265 -1.256402 2.450610 H -1.245007 -1.409960 1.753991 H 1.381737 1.379975 -0.668103 H 1.455194 1.294672 1.102327 H 3.739450 1.116063 0.851230 O -1.953844 -0.698498 -0.553002 H -0.226641 -0.099008 -1.534447 H -0.543931 -1.822845 -1.381324 N -2.277556 0.576079 -0.114592 O -1.427339 1.419005 -0.173663 O -3.400526 0.666204 0.267048 Rotational constants (GHz): 2.0558500 0.6378400 0.5784800 Vibrational harmonic frequencies (cm-1): 38.7252 68.4245 69.8729 102.7904 115.4825 179.3141 214.0139 296.2357 301.5723 314.9667 370.9679 407.8608 512.8982 524.4324 567.3543 679.7362 715.0472 731.8834 814.4554 822.2880 861.7762 898.0410 927.1712 968.8145 980.1134 1028.2862 1056.1755 1098.3229 1159.4614 1190.6822 1256.9346 1270.2800 1298.0248 1308.4761 1379.8995 1389.0791 1403.4668 1434.2684 1453.4586 1480.5144 1496.2972 1752.5299 1763.1023 2991.8806 3064.4351 3110.8998 3152.9676 3156.7749 3164.3835 3249.5698 3877.7690 Zero-point correction (Hartree): 0.142322 isoprene5NO3-4-OH-3-oxy.lcpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97137391 Electronic state : 2-A Cartesian coordinates (Angs): C 0.297948 -1.369533 0.160214 C 0.454177 -0.124624 -0.255181 C 1.776898 0.619358 -0.189494 C -0.654222 0.689480 -0.864195 O 1.612364 1.908686 0.246314 C 2.913844 -0.084052 0.545786 H 2.125774 0.757876 -1.236009 O 3.328605 -1.188214 -0.234753 H 1.122528 -1.936510 0.565600 H -0.655905 -1.873079 0.075961 H 3.715305 0.647194 0.667650 H 2.569245 -0.396781 1.536198 H 4.093898 -1.597923 0.173760 O -1.884139 -0.029547 -0.961494 H -0.803543 1.618954 -0.321654 H -0.425271 0.931830 -1.903159 N -2.623308 -0.071605 0.214009 O -2.240886 0.580630 1.140267 O -3.579787 -0.775818 0.129768 Rotational constants (GHz): 2.4728600 0.5553300 0.5087700 Vibrational harmonic frequencies (cm-1): 16.2833 41.3438 64.2601 89.6097 145.1641 204.7297 231.5753 252.1072 301.6925 344.6635 378.5615 442.0269 445.4159 531.0362 569.4301 659.5065 708.5674 737.8334 812.6014 825.7836 921.9366 944.7898 978.6738 988.0454 1027.1881 1050.4621 1107.5342 1109.1286 1119.0766 1168.9017 1192.9424 1248.7631 1269.6937 1286.9150 1311.8962 1382.5143 1429.9357 1443.8658 1464.8052 1485.5431 1530.5567 1756.8686 1766.5128 2875.8125 3043.7747 3092.9572 3096.0150 3159.4702 3183.2932 3270.9047 3892.5231 Zero-point correction (Hartree): 0.142166 isoprene5NO3-4-OH-3-oxy.lcpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97529684 Electronic state : 2-A Cartesian coordinates (Angs): C 0.020846 1.597992 0.028609 C 0.321554 0.361878 0.391822 C 1.723609 -0.204849 0.333051 C -0.696553 -0.609359 0.922678 O 1.763709 -1.459305 -0.221873 C 2.795866 0.695010 -0.294749 H 2.067181 -0.405145 1.370711 O 4.048523 0.069279 -0.235504 H 0.766368 2.277526 -0.358079 H -0.988947 1.977628 0.110469 H 2.503807 0.924232 -1.324618 H 2.871916 1.627671 0.260951 H 3.952291 -0.816464 -0.601050 O -2.020715 -0.078326 0.935539 H -0.666999 -1.543062 0.366645 H -0.507009 -0.828312 1.974593 N -2.664547 -0.107273 -0.297816 O -2.120959 -0.675662 -1.197934 O -3.712897 0.455615 -0.280649 Rotational constants (GHz): 3.0015500 0.5026000 0.4827500 Vibrational harmonic frequencies (cm-1): 21.5003 36.4381 63.4270 96.1383 149.1247 173.5536 275.1618 304.9194 328.3434 346.2058 389.9512 416.1237 467.8482 529.0780 587.8282 669.8953 719.1628 745.0688 818.8045 859.3966 915.7275 922.6253 964.3397 977.7611 1029.6810 1032.1612 1087.3440 1113.2627 1129.4221 1161.1160 1194.8821 1253.4716 1270.7064 1309.6204 1360.0063 1382.2895 1417.3070 1429.8235 1461.7242 1482.7551 1519.5499 1753.9370 1769.5530 2879.4917 3043.4702 3092.5703 3134.6154 3154.3511 3182.4257 3264.7097 3845.9780 Zero-point correction (Hartree): 0.142464 isoprene5NO3-4-OH-3-oxy.lcpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97028429 Electronic state : 2-A Cartesian coordinates (Angs): C 0.056359 1.565785 -0.300533 C 0.330420 0.419284 0.299111 C 1.693474 -0.246709 0.261236 C -0.690438 -0.373037 1.066240 O 1.596393 -1.476406 -0.346955 C 2.825794 0.596277 -0.308372 H 1.983492 -0.502995 1.299847 O 4.026656 -0.070355 0.010768 H 0.803958 2.111115 -0.858357 H -0.932866 2.001605 -0.251854 H 2.687762 0.685734 -1.389422 H 2.801431 1.594628 0.136846 H 4.723808 0.211187 -0.583494 O -2.010355 0.158091 0.957630 H -0.672288 -1.416611 0.759088 H -0.492101 -0.319084 2.137567 N -2.654734 -0.147740 -0.237537 O -2.121402 -0.921115 -0.975809 O -3.693007 0.422160 -0.357327 Rotational constants (GHz): 3.0361300 0.5075300 0.4864500 Vibrational harmonic frequencies (cm-1): 32.5455 39.2284 63.0226 81.4922 99.0389 135.5107 180.6712 254.5102 294.6120 325.5139 353.3922 388.1839 472.1611 505.7248 579.2284 668.6196 714.7703 729.0423 819.4117 865.6502 918.0905 927.4213 976.1532 980.0083 1031.9062 1054.8703 1075.6468 1113.2658 1126.0622 1154.2913 1223.8493 1263.2656 1278.0549 1309.6471 1318.4359 1383.4920 1426.8865 1437.4330 1460.5199 1484.6137 1519.0437 1755.4309 1769.8138 2915.5874 3041.6901 3088.2395 3091.8725 3149.4951 3177.5611 3259.8248 3909.7567 Zero-point correction (Hartree): 0.141758 isoprene5NO3-4-OH-3-oxy.lcptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97353595 Electronic state : 2-A Cartesian coordinates (Angs): C -0.326644 1.377328 -0.505439 C -0.431038 0.061346 -0.582061 C -1.740623 -0.693715 -0.341234 C 0.715648 -0.854197 -0.910300 O -1.552554 -1.291649 0.887606 C -3.013732 0.147918 -0.363420 H -1.800127 -1.480118 -1.111315 O -3.090344 1.010380 0.744255 H -1.170159 1.993016 -0.229972 H 0.616316 1.866471 -0.714786 H -3.042778 0.760717 -1.264151 H -3.870564 -0.533137 -0.386359 H -2.863804 0.497460 1.527976 O 1.975302 -0.186182 -0.928565 H 0.741871 -1.697634 -0.222794 H 0.626383 -1.233137 -1.929272 N 2.501867 0.074183 0.335209 O 3.472771 0.760636 0.294204 O 1.948342 -0.408809 1.277366 Rotational constants (GHz): 2.4966500 0.5733200 0.5634900 Vibrational harmonic frequencies (cm-1): 36.5792 45.9288 63.7038 101.6072 150.9029 211.5826 218.8971 279.5045 325.4706 339.7329 378.7511 402.6578 504.2649 514.6198 656.3135 689.9884 715.3275 730.9968 813.4741 828.9896 907.0898 920.9052 958.9879 1001.6206 1028.6908 1037.5696 1071.7829 1101.9556 1142.8968 1187.3711 1214.3124 1259.5433 1310.5731 1351.2233 1380.6009 1397.1816 1426.7951 1431.0065 1452.2410 1483.3951 1513.5912 1743.8766 1772.0834 2965.7320 3041.6035 3091.0170 3119.2144 3144.6464 3175.0421 3269.8703 3835.5960 Zero-point correction (Hartree): 0.142949 isoprene5NO3-4-OH-3-oxy.lcptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97256765 Electronic state : 2-A Cartesian coordinates (Angs): C 0.200160 0.400110 1.562636 C 0.416717 0.073098 0.298281 C 1.569190 0.641327 -0.502623 C -0.439513 -0.915188 -0.449650 O 2.222968 1.666936 0.099155 C 2.635172 -0.476448 -0.746951 H 1.225874 0.933828 -1.507108 O 3.135414 -1.019802 0.437610 H 0.837939 1.122235 2.052802 H -0.625442 -0.022327 2.120170 H 2.153248 -1.233663 -1.376703 H 3.470762 -0.045603 -1.293298 H 2.416726 -1.132350 1.069717 O -1.753780 -1.034442 0.095258 H -0.498329 -0.663924 -1.508563 H -0.052705 -1.930947 -0.358834 N -2.568630 0.064408 -0.165147 O -2.158429 0.887653 -0.930548 O -3.600926 0.022718 0.421987 Rotational constants (GHz): 2.5164300 0.5719500 0.5477700 Vibrational harmonic frequencies (cm-1): 19.4009 45.4092 71.0218 98.8667 123.5563 196.4274 235.7143 300.1924 313.5765 341.7867 372.9139 392.1701 469.5623 540.1266 618.2503 684.3631 699.7771 763.6654 803.2834 821.1499 914.8106 920.7805 930.7762 977.6049 997.9702 1025.6275 1062.4697 1092.9560 1139.3088 1187.2133 1226.1559 1252.7371 1312.6428 1336.1296 1381.2940 1396.1625 1412.3137 1437.0486 1438.4472 1485.8937 1508.9782 1748.2230 1772.4060 2978.3528 3022.2515 3086.1106 3129.2458 3142.6052 3173.8928 3266.0274 3823.7593 Zero-point correction (Hartree): 0.142366 isoprene5NO3-4-OH-3-oxy.lcptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96936676 Electronic state : 2-A Cartesian coordinates (Angs): C 0.245538 -1.200735 -0.853897 C 0.448304 0.068351 -0.545270 C 1.821038 0.672405 -0.308665 C -0.661622 1.076337 -0.427454 O 1.841653 1.505084 0.785359 C 2.996641 -0.294931 -0.318842 H 2.001849 1.386624 -1.140174 O 2.830247 -1.213840 0.739665 H 1.059038 -1.909412 -0.893931 H -0.748012 -1.575311 -1.061612 H 3.045157 -0.803896 -1.287014 H 3.903117 0.300016 -0.189204 H 3.673620 -1.619877 0.947509 O -1.943590 0.533666 -0.743967 H -0.674418 1.525284 0.562373 H -0.540662 1.873809 -1.162555 N -2.555275 -0.157050 0.296293 O -3.561504 -0.696702 -0.042311 O -2.033326 -0.129015 1.370669 Rotational constants (GHz): 2.3971400 0.5702100 0.5428400 Vibrational harmonic frequencies (cm-1): 26.4490 40.8555 65.2312 94.3074 142.8457 201.6138 210.4052 231.9378 318.9887 335.1176 362.9085 394.1770 494.6689 520.8027 652.8864 666.7328 711.2053 762.6546 815.9948 831.7493 915.8703 923.3893 966.5578 983.1078 1012.9084 1032.0031 1089.0229 1113.2576 1137.5167 1168.8153 1222.6863 1246.1096 1289.3329 1308.0905 1312.1141 1382.5348 1429.8802 1447.1836 1466.0233 1481.6640 1518.9633 1758.5288 1768.4331 2886.0110 3037.6265 3089.3843 3090.3408 3156.3436 3183.2508 3271.8800 3901.7668 Zero-point correction (Hartree): 0.142322 isoprene5NO3-4-OH-3-oxy.lcptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97237109 Electronic state : 2-A Cartesian coordinates (Angs): C -0.319997 -1.216789 -0.715007 C -0.473099 -0.217207 0.138914 C -1.725359 0.641372 0.214116 C 0.592546 0.210990 1.105993 O -1.453398 1.913879 -0.223950 C -2.971708 0.044720 -0.437105 H -1.968937 0.784539 1.286636 O -3.393469 -1.130798 0.214411 H -1.092089 -1.488065 -1.422701 H 0.594630 -1.794082 -0.746385 H -3.776779 0.770091 -0.341513 H -2.793709 -0.115460 -1.504676 H -2.701609 -1.794519 0.147049 O 1.835004 -0.461613 0.914219 H 0.730993 1.290186 1.059135 H 0.317489 -0.063984 2.125241 N 2.588991 0.020453 -0.154174 O 3.548208 -0.647744 -0.375537 O 2.207751 1.012476 -0.699772 Rotational constants (GHz): 2.4952700 0.5671400 0.5203400 Vibrational harmonic frequencies (cm-1): 40.9889 48.3055 63.2781 94.0186 162.6391 199.0968 225.3747 278.1051 334.0752 358.4072 379.9676 437.6294 448.1172 538.7887 556.1153 656.3788 705.2683 742.5039 813.0664 826.8377 917.7412 944.2460 978.5651 987.5490 1032.1991 1057.3332 1089.6245 1110.9504 1127.7126 1148.7525 1213.5947 1249.3214 1261.4071 1311.7947 1366.1693 1382.4895 1410.1797 1426.6491 1456.2406 1481.2237 1525.9232 1751.0740 1771.8591 2901.5433 3052.0158 3088.5646 3140.1156 3140.7747 3172.5439 3252.9712 3868.2211 Zero-point correction (Hartree): 0.142450 isoprene5NO3-4-OH-3-oxy.lcptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97317866 Electronic state : 2-A Cartesian coordinates (Angs): C -0.076316 1.345159 -1.315827 C -0.423272 0.376900 -0.483619 C -1.582276 0.528989 0.477797 C 0.329216 -0.927242 -0.413349 O -2.091960 1.780405 0.566266 C -2.801407 -0.358645 0.036577 H -1.294276 0.158341 1.475999 O -2.431391 -1.710958 -0.050309 H -0.616831 2.280868 -1.323419 H 0.762862 1.231518 -1.989137 H -3.620373 -0.194458 0.736189 H -3.101772 -0.037571 -0.958105 H -2.464534 -2.110186 0.822311 O 1.729254 -0.760210 -0.681139 H 0.199867 -1.414789 0.550362 H 0.015901 -1.618879 -1.191721 N 2.413424 -0.103211 0.327397 O 1.825868 0.110654 1.350377 O 3.536916 0.159691 0.036838 Rotational constants (GHz): 2.0582800 0.6402900 0.5817000 Vibrational harmonic frequencies (cm-1): 28.0306 54.7252 72.8128 106.9103 131.8564 183.2533 260.0957 294.3375 317.2340 337.5433 363.0657 394.4458 426.4788 555.1740 590.8277 675.3378 705.4492 738.7603 799.2536 822.8392 901.6528 928.1975 949.2144 990.1101 1001.1857 1019.3036 1070.1027 1082.9474 1132.0434 1159.2277 1235.4012 1254.0863 1303.1159 1352.5429 1376.6031 1389.5969 1394.6692 1433.9701 1437.6333 1481.0649 1511.5023 1747.9447 1761.3807 2955.4453 3086.8771 3113.0794 3155.6554 3161.1494 3177.1422 3267.9965 3881.4063 Zero-point correction (Hartree): 0.142546 isoprene5NO3-4-OH-3-oxy.lcpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97062336 Electronic state : 2-A Cartesian coordinates (Angs): C -0.055385 1.966952 0.303635 C 0.257632 0.682328 0.337905 C 1.438008 0.113380 -0.420682 C -0.556363 -0.315548 1.122141 O 2.046163 0.980998 -1.263042 C 2.539660 -0.342469 0.592594 H 1.123892 -0.795074 -0.962140 O 3.571280 -1.080370 0.014260 H 0.528877 2.656123 -0.289431 H -0.910265 2.350249 0.845422 H 2.982270 0.551606 1.028051 H 2.028031 -0.898375 1.386299 H 3.223163 -1.891053 -0.365437 O -1.969328 -0.115840 0.975399 H -0.307142 -1.340573 0.848096 H -0.420667 -0.196793 2.195970 N -2.441924 -0.416049 -0.292536 O -1.675991 -0.927017 -1.061071 O -3.584124 -0.126724 -0.447126 Rotational constants (GHz): 2.2696400 0.5634400 0.5464400 Vibrational harmonic frequencies (cm-1): 21.8769 55.6538 77.7956 96.9827 120.4035 169.8995 244.3964 269.3407 300.7294 323.7375 351.2752 389.6818 460.6561 504.8825 602.8011 678.1482 729.1608 744.5280 820.8462 857.6263 896.0838 922.8197 930.7119 974.0106 997.3233 1015.5674 1061.9136 1083.0225 1159.6793 1165.4865 1237.4644 1270.2796 1308.3562 1330.4722 1380.4973 1392.7369 1411.4320 1435.6213 1437.3967 1489.1600 1499.7774 1751.1300 1766.0951 2961.8416 3030.1197 3090.9807 3135.5807 3140.1060 3174.0527 3266.4103 3876.5584 Zero-point correction (Hartree): 0.142188 isoprene5NO3-4-OH-3-oxy.lcpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97546387 Electronic state : 2-A Cartesian coordinates (Angs): C 0.158586 1.670953 -0.770439 C -0.263234 0.468939 -0.416170 C -1.565574 0.246784 0.314646 C 0.519233 -0.786964 -0.701128 O -2.234705 1.379020 0.669434 C -2.542266 -0.670437 -0.460803 H -1.369722 -0.280044 1.268745 O -3.666745 -0.979487 0.308910 H -0.427057 2.546886 -0.530837 H 1.099934 1.807974 -1.285620 H -2.805187 -0.165263 -1.396143 H -2.044243 -1.609085 -0.703703 H -4.033002 -0.153971 0.642943 O 1.919004 -0.543695 -0.850533 H 0.356468 -1.538338 0.071800 H 0.251219 -1.219789 -1.665062 N 2.563710 -0.241009 0.344563 O 1.944078 -0.381117 1.359043 O 3.686511 0.115659 0.186809 Rotational constants (GHz): 2.5268600 0.5338800 0.5122500 Vibrational harmonic frequencies (cm-1): 23.0210 55.5107 71.1674 106.7025 119.4345 164.3559 246.5048 282.2548 323.2969 351.5177 394.7225 411.2773 442.2658 491.7323 612.3624 683.3686 719.1240 742.7642 819.8373 827.7654 888.3200 921.8883 939.5391 990.7960 994.0173 1031.2142 1068.3112 1096.1092 1128.8924 1154.7778 1212.6405 1236.7022 1310.1092 1324.1287 1368.8966 1383.7769 1422.0714 1435.8416 1442.3661 1490.0238 1512.3384 1753.5417 1771.0490 2916.2391 3040.4302 3085.6043 3118.0775 3129.6578 3177.5970 3268.6875 3847.4982 Zero-point correction (Hartree): 0.142044 isoprene5NO3-4-OH-3-oxy.lcpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97028432 Electronic state : 2-A Cartesian coordinates (Angs): C 0.056239 1.565602 -0.300864 C 0.330351 0.419269 0.299101 C 1.693352 -0.246716 0.261095 C -0.690519 -0.372786 1.066480 O 1.596337 -1.476383 -0.347149 C 2.825754 0.596288 -0.308282 H 1.983418 -0.503197 1.299710 O 4.026505 -0.070530 0.010789 H 0.803828 2.110601 -0.859028 H -0.933008 2.001374 -0.252283 H 2.687804 0.686017 -1.389350 H 2.801420 1.594591 0.137100 H 4.724198 0.212542 -0.582144 O -2.010380 0.158421 0.957625 H -0.672406 -1.416436 0.759560 H -0.492272 -0.318579 2.137809 N -2.654572 -0.147750 -0.237487 O -3.692905 0.422013 -0.357604 O -2.121060 -0.921348 -0.975431 Rotational constants (GHz): 3.0362200 0.5075600 0.4864800 Vibrational harmonic frequencies (cm-1): 32.6201 39.2607 63.1901 82.1346 99.1089 135.5745 180.6836 254.5277 294.6288 325.5935 353.4340 388.3087 472.2632 505.8151 579.2574 668.6792 714.8286 729.1117 819.4354 865.6693 918.1530 927.4641 976.2304 980.0044 1031.9657 1054.9431 1075.7149 1113.3025 1126.1770 1154.4187 1224.0096 1263.2722 1278.0350 1309.6470 1318.4399 1383.4471 1426.8910 1437.5423 1460.5142 1484.6320 1519.1134 1755.3936 1769.6698 2915.0614 3041.4771 3087.9649 3091.8832 3149.4524 3177.5563 3259.8589 3909.5189 Zero-point correction (Hartree): 0.141761 isoprene5NO3-4-OH-3-oxy.lctmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97068150 Electronic state : 2-A Cartesian coordinates (Angs): C -0.781837 -1.536450 -0.478545 C -0.650158 -0.265326 -0.134947 C -1.827007 0.650535 0.150613 C 0.668524 0.437207 0.011634 O -1.619170 1.915687 -0.335353 C -3.212745 0.119169 -0.239001 H -1.845945 0.826667 1.249103 O -3.623217 -0.984528 0.537552 H -1.756088 -1.996965 -0.554079 H 0.084625 -2.153658 -0.667288 H -3.913010 0.953737 -0.169187 H -3.187044 -0.218580 -1.274557 H -3.896860 -0.684466 1.407163 O 1.697893 -0.557708 -0.007617 H 0.828714 1.147604 -0.797934 H 0.712715 0.993268 0.950058 N 2.976979 -0.046500 0.082189 O 3.093831 1.140852 0.196575 O 3.819835 -0.885917 0.036701 Rotational constants (GHz): 2.7915600 0.4783100 0.4209800 Vibrational harmonic frequencies (cm-1): 37.1641 47.6312 79.8952 114.7524 146.4031 156.0879 203.7914 241.9419 254.8949 316.2980 333.0748 429.0671 436.2235 540.4327 585.6564 658.3567 723.7085 759.5130 822.7452 832.2274 955.2356 959.7086 983.7383 995.1330 1023.0969 1061.0544 1094.5303 1096.1801 1118.2166 1127.9974 1194.5733 1254.5982 1258.4942 1280.1992 1376.1420 1378.1213 1402.8845 1441.0162 1465.1563 1501.7294 1511.1930 1749.3756 1762.5333 2864.7017 3070.1722 3079.2630 3129.6890 3131.1946 3189.0576 3276.7866 3885.4826 Zero-point correction (Hartree): 0.142014 isoprene5NO3-4-OH-3-oxy.lctmtt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96980085 Electronic state : 2-A Cartesian coordinates (Angs): C -0.522283 1.810977 0.201924 C -0.536640 0.501514 0.011347 C -1.811517 -0.321789 -0.044939 C 0.693664 -0.343213 -0.130156 O -1.835963 -1.224111 0.992756 C -3.106744 0.472078 -0.152523 H -1.769649 -0.973199 -0.940266 O -4.117628 -0.451518 -0.487652 H -1.438242 2.374217 0.311044 H 0.406142 2.360301 0.257167 H -3.305065 0.956844 0.807538 H -3.003216 1.239909 -0.923964 H -4.977859 -0.080309 -0.285425 O 1.835726 0.502537 0.032233 H 0.703619 -1.130865 0.622579 H 0.726818 -0.813051 -1.115318 N 3.044741 -0.156392 -0.075373 O 3.016321 -1.333598 -0.297132 O 3.982217 0.562126 0.069838 Rotational constants (GHz): 3.2445500 0.4384200 0.4024700 Vibrational harmonic frequencies (cm-1): 29.5385 44.7384 79.3451 103.1129 134.9915 152.6024 157.5503 228.1291 252.5507 275.6765 342.3636 356.2483 479.7475 522.0557 595.0919 648.2970 727.0850 763.2828 822.0360 869.8122 945.2915 970.3293 984.1002 988.6179 1039.1437 1055.9087 1073.9741 1122.5137 1127.8162 1161.5221 1228.8379 1260.5798 1272.3065 1283.9514 1316.5554 1377.7994 1435.2598 1439.5785 1463.6700 1511.2615 1520.3528 1751.6491 1764.6214 2918.3140 3040.9648 3074.2755 3087.2132 3128.4913 3186.4325 3270.8080 3907.6700 Zero-point correction (Hartree): 0.141916 isoprene5NO3-4-OH-3-oxy.lctpmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97366194 Electronic state : 2-A Cartesian coordinates (Angs): C -0.705765 2.053997 -0.284695 C -0.785818 0.743546 -0.457527 C -2.112356 0.055084 -0.709723 C 0.371853 -0.204601 -0.400324 O -2.002731 -1.175814 -1.254541 C -2.862774 -0.149433 0.670954 H -2.788025 0.695740 -1.293166 O -2.042618 -0.668334 1.671174 H -1.593777 2.670045 -0.362938 H 0.230506 2.549307 -0.074117 H -3.262047 0.831751 0.935882 H -3.678381 -0.848868 0.508438 H -1.458290 0.026478 1.989315 O 1.512458 0.535827 0.048671 H 0.162728 -1.029880 0.281443 H 0.566619 -0.633057 -1.383506 N 2.679467 -0.202013 0.101936 O 2.622230 -1.353816 -0.220466 O 3.614854 0.432264 0.476786 Rotational constants (GHz): 2.0885300 0.5674000 0.5421100 Vibrational harmonic frequencies (cm-1): 41.5747 51.3925 89.2514 106.9956 126.8363 166.4803 221.3269 242.5097 301.8360 316.3868 389.2870 431.8312 464.6525 535.5435 611.3242 660.9374 721.8322 763.0696 783.5257 822.6275 884.2262 903.8071 957.9467 970.2928 985.8533 1014.6704 1048.7824 1106.4578 1150.0375 1180.1713 1250.8175 1270.2422 1273.2855 1337.2172 1375.8300 1384.0912 1400.3790 1438.4624 1456.2940 1494.9272 1500.0205 1746.6992 1763.7917 2996.2877 3066.2905 3089.2467 3132.6733 3158.5560 3166.0264 3263.5939 3854.3949 Zero-point correction (Hartree): 0.142318 isoprene5NO3-4-OH-3-oxy.lctptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96865223 Electronic state : 2-A Cartesian coordinates (Angs): C 0.510852 1.825821 -0.219279 C 0.537378 0.517014 -0.020383 C 1.810248 -0.289060 0.166787 C -0.691768 -0.344784 0.021856 O 1.784193 -1.448499 -0.564011 C 3.118187 0.491723 -0.015317 H 1.807371 -0.676669 1.208309 O 4.248342 -0.308350 0.213629 H 1.416800 2.412103 -0.266269 H -0.423957 2.352952 -0.342177 H 3.182903 0.833847 -1.047718 H 3.106765 1.368495 0.636990 H 4.299865 -0.544486 1.142858 O -1.832235 0.518796 0.054580 H -0.741810 -0.991939 -0.852288 H -0.689765 -0.983878 0.906904 N -3.043020 -0.146473 0.057512 O -3.017157 -1.344304 0.062680 O -3.978945 0.588683 0.059225 Rotational constants (GHz): 3.3191000 0.4404700 0.3967400 Vibrational harmonic frequencies (cm-1): 27.4990 42.0909 75.0425 102.6969 121.9320 148.9626 227.5113 232.9276 250.8393 300.1499 347.0325 357.8102 468.0427 531.6828 598.2275 655.9075 730.2904 769.3903 821.9075 866.2599 937.3875 964.0161 976.0084 983.4353 1022.1423 1032.2785 1095.1625 1112.8672 1123.0474 1146.8058 1211.0297 1262.9336 1272.8736 1276.5894 1375.8487 1380.4990 1404.8428 1440.1943 1464.1270 1503.4024 1512.7755 1748.4001 1764.3063 2879.3833 3059.2346 3080.9859 3127.3699 3134.9106 3191.7287 3274.9489 3879.1787 Zero-point correction (Hartree): 0.141964 isoprene5NO3-4-OH-3-oxy.lcttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97290897 Electronic state : 2-A Cartesian coordinates (Angs): C -0.785231 1.567739 -0.032806 C -0.626604 0.261885 -0.175170 C -1.802810 -0.712975 -0.299728 C 0.695825 -0.443922 -0.219645 O -1.854691 -1.314884 0.940620 C -3.147755 -0.097194 -0.678576 H -1.515188 -1.468191 -1.048056 O -3.684059 0.675965 0.366420 H -1.771783 2.004091 0.024266 H 0.072496 2.221980 0.034626 H -3.032060 0.551773 -1.546210 H -3.828861 -0.910436 -0.949053 H -3.603046 0.162480 1.177678 O 1.718988 0.515871 0.057938 H 0.728205 -1.244377 0.519487 H 0.867610 -0.880607 -1.205435 N 2.999506 -0.002900 0.027829 O 3.837588 0.809227 0.257728 O 3.117866 -1.169882 -0.218524 Rotational constants (GHz): 3.1901900 0.4643100 0.4281000 Vibrational harmonic frequencies (cm-1): 35.1429 46.8410 78.1542 112.1807 145.4214 158.5482 216.5768 242.0751 277.2940 328.6526 346.9632 403.7334 509.6536 515.9708 638.7579 707.4422 721.5067 751.4491 821.3994 827.6234 918.0958 958.0593 988.6959 1007.6972 1030.6011 1045.4152 1069.9285 1105.1665 1144.6911 1190.6817 1218.9831 1257.1142 1282.4502 1352.3261 1374.8966 1396.7822 1427.0404 1436.6512 1455.8353 1511.5841 1514.4396 1741.3119 1764.3489 2976.0708 3039.3650 3073.9576 3119.0486 3125.1903 3185.6999 3277.8938 3836.7779 Zero-point correction (Hartree): 0.142869 isoprene5NO3-4-OH-3-oxy.lcttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97226945 Electronic state : 2-A Cartesian coordinates (Angs): C 0.773595 1.737924 0.075326 C 0.689281 0.483936 -0.341848 C 1.914814 -0.308906 -0.754886 C -0.582379 -0.301819 -0.444952 O 2.946437 0.450711 -1.195060 C 2.468908 -1.104400 0.484376 H 1.650939 -1.086939 -1.488193 O 2.798770 -0.287882 1.561041 H 1.735276 2.233292 0.081307 H -0.098641 2.292302 0.389090 H 1.703215 -1.844532 0.740720 H 3.373452 -1.621924 0.174673 H 2.046107 0.274157 1.775778 O -1.634704 0.470264 0.135485 H -0.816547 -0.513079 -1.490258 H -0.503897 -1.258539 0.076230 N -2.876502 -0.138302 0.079456 O -2.936865 -1.224278 -0.424256 O -3.741100 0.522805 0.557336 Rotational constants (GHz): 2.4765700 0.4881700 0.4786100 Vibrational harmonic frequencies (cm-1): 41.8186 45.1386 93.8050 119.8534 131.9036 152.1833 222.3643 260.5851 300.1501 328.0207 360.2827 364.6373 469.7401 568.9639 634.6044 645.3033 732.8605 772.1819 805.2865 821.6354 914.4414 928.5302 965.6964 981.9409 995.1302 1033.9781 1057.4298 1104.4414 1151.5577 1184.5874 1222.7509 1262.2087 1283.7777 1346.6882 1375.8688 1403.1947 1408.5671 1436.6412 1449.5563 1502.4944 1511.0310 1748.0043 1767.2462 2975.7926 3034.4052 3067.0865 3106.5701 3147.4934 3180.5063 3274.7240 3826.4154 Zero-point correction (Hartree): 0.142431 isoprene5NO3-4-OH-3-oxy.lcttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96966691 Electronic state : 2-A Cartesian coordinates (Angs): C -0.747196 -1.662816 0.142040 C -0.647622 -0.346863 0.225728 C -1.823600 0.574129 0.499477 C 0.639345 0.410459 0.071682 O -1.744503 1.738688 -0.225911 C -3.206345 -0.057433 0.428810 H -1.701297 0.946014 1.538812 O -3.406337 -0.543995 -0.881102 H -1.704433 -2.157328 0.215711 H 0.124562 -2.279530 -0.020762 H -3.285427 -0.858529 1.170700 H -3.928326 0.722947 0.678394 H -4.342857 -0.685465 -1.030821 O 1.711045 -0.538649 0.101993 H 0.657629 0.957720 -0.869607 H 0.768997 1.135825 0.877023 N 2.961369 0.017565 -0.075137 O 3.836682 -0.789643 -0.072427 O 3.027373 1.207417 -0.202541 Rotational constants (GHz): 2.9121700 0.4839400 0.4343400 Vibrational harmonic frequencies (cm-1): 35.9123 49.3387 80.6049 110.5389 146.0922 158.7997 182.1402 210.5459 255.6898 298.0706 364.7049 372.9591 492.1334 524.7712 650.9725 667.9036 725.1474 784.2983 823.0577 828.3112 933.3221 963.9564 979.3907 991.9711 1011.0221 1031.6950 1089.9491 1107.2019 1149.6382 1165.3141 1221.8766 1247.5163 1276.1041 1291.5034 1306.9670 1377.9763 1439.7645 1448.6621 1464.5447 1501.0985 1520.2243 1752.0452 1763.0232 2889.9672 3039.2348 3080.1315 3088.6958 3131.4419 3192.4742 3278.3542 3901.6534 Zero-point correction (Hartree): 0.142155 isoprene5NO3-4-OH-3-oxy.lcttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97204265 Electronic state : 2-A Cartesian coordinates (Angs): C -0.780689 -1.424980 -0.788619 C -0.672002 -0.228783 -0.230787 C -1.856952 0.697169 -0.001067 C 0.624305 0.389364 0.192485 O -1.807246 1.764691 -0.862588 C -3.227272 0.018761 0.009946 H -1.734685 1.166859 0.995787 O -3.351211 -0.899239 1.069836 H -1.739867 -1.817318 -1.100366 H 0.086821 -2.043071 -0.968244 H -3.977848 0.790848 0.164194 H -3.421350 -0.443698 -0.962366 H -2.696489 -1.594872 0.963162 O 1.688826 -0.475917 -0.208120 H 0.743108 1.367575 -0.275155 H 0.650291 0.522879 1.276057 N 2.948111 -0.012817 0.127736 O 3.820500 -0.744281 -0.216227 O 3.015244 1.033662 0.707228 Rotational constants (GHz): 2.5973200 0.4776200 0.4422500 Vibrational harmonic frequencies (cm-1): 38.8560 46.7041 84.2310 113.9387 150.6811 170.7324 204.9433 247.3085 306.7558 323.5035 364.8563 426.8318 452.0472 543.3488 578.1638 646.3139 732.0065 754.8036 820.8782 834.2894 955.5733 977.5997 983.5821 993.2976 1039.0786 1057.0389 1082.6218 1119.4554 1133.2417 1151.2299 1209.9429 1250.8100 1263.2453 1285.9380 1367.1932 1376.7688 1409.8952 1436.2905 1459.6453 1509.2400 1526.1694 1747.6674 1766.7613 2904.8482 3053.8438 3071.1476 3120.2707 3139.9627 3178.2138 3264.4769 3867.5005 Zero-point correction (Hartree): 0.142485 isoprene5NO3-4-OH-3-oxy.lcttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97125212 Electronic state : 2-A Cartesian coordinates (Angs): C -0.782039 -1.531103 -0.499568 C -0.650934 -0.263070 -0.146928 C -1.829662 0.650339 0.143886 C 0.666772 0.437840 0.012787 O -1.616209 1.912309 -0.345139 C -3.209755 0.119011 -0.230657 H -1.848480 0.813695 1.243382 O -3.546435 -0.912405 0.677086 H -1.757335 -1.988299 -0.578929 H 0.083417 -2.149586 -0.687909 H -3.904399 0.958470 -0.162104 H -3.194392 -0.243352 -1.263173 H -4.444483 -1.204998 0.508710 O 1.695848 -0.557509 -0.015706 H 0.830294 1.158071 -0.787269 H 0.706858 0.981267 0.958571 N 2.974577 -0.048413 0.084925 O 3.817250 -0.887797 0.031935 O 3.092068 1.137342 0.213964 Rotational constants (GHz): 2.7969900 0.4801100 0.4234900 Vibrational harmonic frequencies (cm-1): 36.4872 48.3046 79.0885 113.8209 147.3615 156.5479 209.6655 247.2367 255.5613 308.9059 335.3425 428.2897 450.3026 535.3609 584.0147 655.7985 723.2517 755.8264 822.8135 829.9839 959.0419 976.2059 986.0224 991.9324 1024.9661 1053.0696 1101.9397 1115.7011 1120.8502 1170.5533 1199.9755 1247.9149 1268.9829 1280.9543 1288.2995 1378.0011 1439.2781 1444.5863 1464.1385 1501.0051 1527.5069 1750.8400 1762.7739 2878.1963 3042.3629 3081.0189 3094.7934 3132.1373 3191.1557 3278.6646 3894.3771 Zero-point correction (Hartree): 0.142092 isoprene5NO3-4-OH-3-oxy.lctttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96965206 Electronic state : 2-A Cartesian coordinates (Angs): C -0.465780 1.954993 -0.398114 C -0.550118 0.738958 0.113463 C -1.882022 0.123471 0.503231 C 0.613537 -0.170370 0.364135 O -2.840472 1.018243 0.835556 C -2.456745 -0.649525 -0.738054 H -1.751901 -0.630218 1.297312 O -3.554672 -1.454292 -0.440978 H -1.361634 2.550125 -0.511208 H 0.479824 2.382896 -0.696008 H -2.778299 0.095981 -1.462554 H -1.625116 -1.216250 -1.167141 H -3.280317 -2.202364 0.094761 O 1.781069 0.424651 -0.204802 H 0.763075 -0.313684 1.436347 H 0.455875 -1.155142 -0.081592 N 2.935824 -0.313379 -0.019852 O 2.838674 -1.354895 0.566306 O 3.899711 0.203437 -0.485946 Rotational constants (GHz): 2.4264000 0.4713000 0.4245100 Vibrational harmonic frequencies (cm-1): 40.6857 48.8258 87.5578 95.0483 140.6666 147.4691 209.8524 259.4695 281.2917 299.4611 334.4989 342.7140 472.5403 530.2498 612.4361 644.1812 735.1057 761.0492 821.9269 861.0695 902.1598 923.6580 966.0233 983.1560 991.6091 1041.0234 1063.3700 1106.4110 1156.2835 1191.1446 1216.4490 1269.3726 1281.7576 1343.1011 1376.3288 1391.0041 1407.0351 1437.6332 1450.2687 1494.4508 1509.1302 1754.1725 1767.2513 2963.3152 3047.8308 3063.3665 3101.8546 3142.5812 3183.8299 3276.8927 3881.3637 Zero-point correction (Hartree): 0.142180 isoprene5NO3-4-OH-3-oxy.lctttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97503576 Electronic state : 2-A Cartesian coordinates (Angs): C 0.500762 1.855109 -0.160298 C 0.533946 0.544015 0.020146 C 1.814850 -0.233716 0.234059 C -0.684025 -0.332899 0.037034 O 1.801725 -1.451213 -0.395637 C 3.123606 0.513072 -0.056536 H 1.866211 -0.535098 1.302672 O 4.223011 -0.312682 0.212383 H 1.405547 2.445468 -0.180482 H -0.434633 2.379348 -0.289811 H 3.110816 0.852013 -1.097596 H 3.208074 1.383975 0.590260 H 4.076704 -1.153338 -0.234132 O -1.834253 0.517261 0.049571 H -0.710641 -0.979012 -0.839234 H -0.689812 -0.974839 0.919919 N -3.037437 -0.162318 0.024738 O -3.981462 0.561895 0.012064 O -2.997150 -1.359732 0.022720 Rotational constants (GHz): 3.3318500 0.4440600 0.3975700 Vibrational harmonic frequencies (cm-1): 33.0892 45.1370 76.5361 103.8643 137.6723 158.1436 226.4505 251.3799 299.2571 344.4421 351.6300 414.6183 477.4965 530.0320 600.8822 657.2455 730.6805 770.5794 821.8646 857.5689 936.7078 963.8272 976.0745 982.1522 1030.0300 1033.7483 1091.0935 1124.4802 1131.3630 1161.5167 1189.8810 1251.3316 1272.6660 1278.1985 1358.3567 1378.3887 1417.1927 1441.6264 1464.3775 1502.2816 1517.8857 1749.7575 1765.3081 2878.8144 3041.8524 3081.8268 3133.0685 3134.8054 3190.4260 3274.3297 3845.0165 Zero-point correction (Hartree): 0.142356 isoprene5NO3-4-OH-3-oxy.lctttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97398876 Electronic state : 2-A Cartesian coordinates (Angs): C 0.370821 2.058230 0.350864 C 0.539761 0.793898 0.001334 C 1.899039 0.236195 -0.366944 C -0.568748 -0.216022 -0.069378 O 2.912318 1.146118 -0.348909 C 2.316737 -0.992879 0.475398 H 1.885607 -0.128020 -1.413370 O 3.533586 -1.514170 0.027818 H 1.218282 2.728103 0.375285 H -0.603590 2.449860 0.601989 H 2.357479 -0.684671 1.525741 H 1.570559 -1.780034 0.374260 H 4.162973 -0.787736 -0.031236 O -1.811968 0.488145 -0.017304 H -0.515026 -0.792457 -0.996056 H -0.523703 -0.919322 0.763668 N -2.924597 -0.333667 -0.032319 O -2.738530 -1.515559 -0.107605 O -3.948663 0.267143 0.030789 Rotational constants (GHz): 2.4493900 0.4862400 0.4154500 Vibrational harmonic frequencies (cm-1): 39.4714 42.6875 76.1007 101.1858 125.6659 161.5539 200.9242 259.8532 300.0624 309.1504 357.6191 417.3980 437.6104 493.5980 630.2681 649.6075 734.7684 768.0435 821.6182 827.1412 886.0522 945.7089 977.9616 993.9126 999.5501 1038.0376 1066.7168 1108.8213 1132.4611 1152.9508 1208.6355 1236.2714 1291.7311 1315.2068 1365.3328 1378.3088 1421.7855 1442.6041 1448.5613 1511.5826 1514.5036 1750.7382 1766.2577 2907.4087 3037.1087 3063.6234 3106.1672 3127.0008 3188.6396 3280.3365 3846.2877 Zero-point correction (Hartree): 0.141849 isoprene5NO3-4-OH-3-oxy.lhmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97207798 Electronic state : 2-A Cartesian coordinates (Angs): C 1.131043 1.661135 -0.851587 C 0.592537 0.789375 -0.012676 C 1.073358 -0.647294 0.109542 C -0.551834 1.180052 0.879914 O 0.227773 -1.485552 -0.579536 C 2.537926 -0.877255 -0.261933 H 0.948692 -0.962471 1.162906 O 3.412331 -0.147424 0.566620 H 1.983857 1.415214 -1.471057 H 0.721862 2.657545 -0.958828 H 2.758557 -1.932051 -0.113096 H 2.692467 -0.653658 -1.321734 H 3.253164 0.791753 0.438246 O -1.505563 0.127670 1.067034 H -0.196864 1.335019 1.899726 H -1.045974 2.082789 0.528074 N -2.271734 -0.155946 -0.060866 O -2.159830 0.580332 -0.997343 O -2.963686 -1.109850 0.078507 Rotational constants (GHz): 2.2180400 0.6917500 0.6236500 Vibrational harmonic frequencies (cm-1): 51.3067 59.1444 86.7297 111.6864 154.1380 187.9329 215.5110 277.2429 336.3253 351.2021 365.3325 410.2452 465.2508 514.0774 582.3072 675.4537 722.1610 741.6834 759.3999 820.2159 920.5186 955.9293 981.5486 983.4369 1010.5911 1061.4847 1074.4097 1114.6018 1125.8419 1144.8614 1217.8001 1248.6662 1287.0551 1312.9473 1365.1178 1367.9100 1406.9642 1414.9444 1462.3906 1478.7514 1524.6874 1748.0501 1777.0784 2931.1567 3052.1035 3089.4651 3139.8021 3148.8951 3167.1527 3248.3750 3866.7715 Zero-point correction (Hartree): 0.142423 isoprene5NO3-4-OH-3-oxy.lhmmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97518097 Electronic state : 2-A Cartesian coordinates (Angs): C -1.021971 1.830686 1.160993 C -0.937673 0.982059 0.148384 C -1.882941 -0.189925 0.036451 C 0.055787 1.173922 -0.958117 O -2.501440 -0.297912 -1.163464 C -1.133891 -1.578149 0.208626 H -2.616908 -0.149902 0.855503 O -0.122098 -1.494716 1.167904 H -1.787690 1.725344 1.920206 H -0.328449 2.654667 1.265566 H -1.890635 -2.324000 0.452334 H -0.657051 -1.837370 -0.731923 H -0.485652 -1.231563 2.018159 O 0.951793 0.058170 -1.113748 H -0.452069 1.186380 -1.921378 H 0.625289 2.089935 -0.827006 N 1.935976 -0.036998 -0.140293 O 2.021369 0.857788 0.651190 O 2.596060 -1.019089 -0.245312 Rotational constants (GHz): 1.6573000 0.9173000 0.8060200 Vibrational harmonic frequencies (cm-1): 41.5113 85.6732 101.6243 120.8257 145.4700 186.3382 221.0765 266.4535 303.9602 343.0593 374.3592 415.8698 461.4152 548.8976 581.6446 682.7831 704.1070 743.4537 774.8784 819.1360 843.6946 925.1333 968.8463 985.9724 1001.8527 1020.9168 1078.7071 1085.1622 1155.7250 1175.2287 1253.5621 1292.5288 1321.9375 1344.2990 1359.0589 1374.7478 1400.2023 1415.9641 1464.8037 1484.2179 1518.0307 1751.0264 1769.9245 2977.9996 3085.2444 3109.6678 3158.7281 3167.3475 3170.9033 3246.2364 3864.6437 Zero-point correction (Hartree): 0.142829 isoprene5NO3-4-OH-3-oxy.lhmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97367549 Electronic state : 2-A Cartesian coordinates (Angs): C 1.166846 1.742457 -0.687660 C 0.536115 0.954080 0.168218 C 1.103534 -0.385944 0.644951 C -0.795629 1.330390 0.757012 O 0.500914 -1.282590 -0.214320 C 2.624495 -0.524949 0.618166 H 0.723097 -0.553367 1.663383 O 3.124054 -0.591011 -0.695473 H 2.139675 1.487668 -1.082468 H 0.712378 2.672594 -1.006765 H 3.087396 0.332434 1.106255 H 2.893833 -1.425002 1.180452 H 2.569508 -1.210946 -1.182423 O -1.671671 0.213879 0.948944 H -0.670150 1.683811 1.781259 H -1.285091 2.101171 0.166088 N -2.190409 -0.318190 -0.228539 O -1.973428 0.279474 -1.241898 O -2.811113 -1.314407 -0.051019 Rotational constants (GHz): 2.1048900 0.7217600 0.6526300 Vibrational harmonic frequencies (cm-1): 55.5519 63.6635 83.5857 116.1005 154.5994 203.1233 231.0133 249.9688 321.5650 362.9559 391.9502 422.1668 444.5947 558.1781 664.1516 694.2895 712.5682 743.4317 780.1767 820.1046 920.6370 925.7966 959.2375 1005.0540 1021.6572 1038.5727 1074.4678 1102.6024 1144.4728 1200.9277 1239.7578 1276.2635 1305.5146 1353.4349 1365.6479 1397.1761 1415.1126 1429.2738 1458.0271 1482.7740 1513.8828 1736.6671 1776.4327 2994.0053 3039.2374 3089.7785 3117.8267 3149.8264 3167.1303 3266.7667 3832.5808 Zero-point correction (Hartree): 0.143238 isoprene5NO3-4-OH-3-oxy.lhmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96932944 Electronic state : 2-A Cartesian coordinates (Angs): C 0.740771 2.155944 -0.598395 C 0.382016 1.115912 0.136751 C 1.186062 -0.171083 0.186379 C -0.864248 1.150877 0.976244 O 0.570537 -1.072896 -0.658943 C 2.671869 -0.025452 -0.101638 H 1.079304 -0.613730 1.192147 O 3.273577 -1.248189 0.264033 H 1.661156 2.169689 -1.165399 H 0.116634 3.038786 -0.654614 H 2.807881 0.182024 -1.166480 H 3.082487 0.806904 0.478014 H 4.113222 -1.347483 -0.187160 O -1.544353 -0.107315 1.043776 H -0.606990 1.313281 2.023764 H -1.544040 1.933244 0.646357 N -2.172743 -0.482141 -0.140289 O -2.202615 0.324957 -1.023344 O -2.622054 -1.579671 -0.098104 Rotational constants (GHz): 1.9001300 0.7245700 0.6115300 Vibrational harmonic frequencies (cm-1): 51.0347 56.7369 86.8933 106.4100 123.5856 170.8007 185.1542 206.2210 261.6780 336.6000 363.8232 377.4345 473.6673 498.8228 563.9455 656.9711 710.9550 729.9720 820.4978 840.3532 921.3701 936.1093 976.0905 981.1234 1010.2223 1052.9208 1083.0351 1108.9765 1125.8686 1158.4648 1233.8185 1275.9604 1297.5207 1311.2232 1340.1149 1368.1036 1415.5383 1446.4733 1465.4479 1478.5666 1515.7188 1749.8876 1776.7317 2957.5672 3035.9311 3083.1063 3088.3250 3148.2805 3171.4959 3256.4500 3908.3239 Zero-point correction (Hartree): 0.141931 isoprene5NO3-4-OH-3-oxy.lhmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97128378 Electronic state : 2-A Cartesian coordinates (Angs): C -1.139640 1.823093 0.614512 C -0.557423 1.007860 -0.249852 C -1.173318 -0.253239 -0.817777 C 0.807021 1.322779 -0.799815 O -0.483527 -1.380079 -0.445420 C -2.631795 -0.537070 -0.356982 H -1.226938 -0.183466 -1.915271 O -2.768263 -0.689621 1.027628 H -2.131400 1.639842 1.001137 H -0.616886 2.699154 0.977894 H -3.235346 0.320024 -0.652924 H -2.976833 -1.419267 -0.899592 H -2.172347 -1.380793 1.330676 O 1.655252 0.168316 -0.898520 H 0.741576 1.627786 -1.844974 H 1.298495 2.103884 -0.224856 N 2.105544 -0.321676 0.323120 O 2.698814 -1.345450 0.221090 O 1.866699 0.329838 1.298414 Rotational constants (GHz): 1.9009400 0.7652000 0.6898400 Vibrational harmonic frequencies (cm-1): 43.5360 46.0593 78.4824 115.3302 163.7547 202.7463 224.2399 274.8518 307.6123 348.4772 368.1256 396.4490 437.9391 572.8402 653.0330 679.3400 723.0042 739.2832 787.6015 821.0806 911.3684 921.1765 943.0549 977.1799 994.4897 1011.9871 1053.9413 1091.4473 1128.0148 1201.5861 1238.6757 1281.0548 1308.7385 1354.4883 1365.0629 1383.0459 1411.8411 1417.6087 1467.7045 1482.0791 1504.8850 1752.4669 1773.0560 2977.2405 3067.7211 3089.6598 3129.5010 3152.3573 3171.2310 3264.0583 3866.2243 Zero-point correction (Hartree): 0.142788 isoprene5NO3-4-OH-3-oxy.lhmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97303346 Electronic state : 2-A Cartesian coordinates (Angs): C -0.584075 1.703576 0.542733 C -0.461264 0.508003 -0.015761 C -1.305451 -0.674767 0.415592 C 0.505168 0.249300 -1.133709 O -1.809062 -0.574005 1.672017 C -2.546682 -0.811433 -0.533808 H -0.749707 -1.615191 0.287827 O -3.354161 0.324658 -0.552375 H -1.282851 1.860987 1.353944 H 0.030947 2.534295 0.222743 H -2.155063 -1.058659 -1.526415 H -3.154945 -1.639192 -0.178102 H -2.808491 1.099776 -0.722502 O 1.525920 -0.689937 -0.740929 H 0.033693 -0.271971 -1.967112 H 0.962176 1.165512 -1.496053 N 2.541568 -0.145462 0.036923 O 3.284986 -0.967792 0.465640 O 2.563203 1.043901 0.170263 Rotational constants (GHz): 2.3390100 0.5819300 0.5680600 Vibrational harmonic frequencies (cm-1): 35.4490 51.1095 74.6892 97.5943 130.1852 198.5419 206.3946 291.8031 323.3336 344.6387 382.4075 427.6972 509.5139 521.2124 612.1381 690.2965 709.7015 754.1146 796.2655 821.0510 901.0184 918.8872 922.2377 985.4729 1004.1465 1011.4246 1054.6942 1071.2112 1142.1377 1188.2529 1252.1210 1254.6632 1308.1361 1353.6056 1367.7648 1405.7153 1410.2755 1416.0327 1445.9030 1485.4189 1504.7852 1745.4666 1769.7206 2995.4356 3033.8378 3097.9048 3148.1657 3164.6106 3168.3250 3260.7751 3833.4077 Zero-point correction (Hartree): 0.142613 isoprene5NO3-4-OH-3-oxy.lhmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97281560 Electronic state : 2-A Cartesian coordinates (Angs): C 0.479067 0.900626 1.674897 C 0.490408 0.172754 0.568808 C 1.389571 0.512332 -0.604055 C -0.377991 -1.038420 0.395607 O 1.645478 1.830003 -0.771706 C 2.818896 -0.122226 -0.388664 H 1.005039 0.063385 -1.530677 O 2.727353 -1.472690 -0.026177 H 1.105904 1.779166 1.762629 H -0.177629 0.657974 2.499665 H 3.361488 -0.059143 -1.327222 H 3.329992 0.471535 0.370886 H 2.563588 -1.530882 0.919004 O -1.379133 -0.817850 -0.619898 H 0.185590 -1.871532 -0.022351 H -0.853513 -1.339586 1.324732 N -2.465549 -0.060666 -0.205440 O -2.557154 0.192147 0.961770 O -3.194210 0.231309 -1.098758 Rotational constants (GHz): 2.0169400 0.6199700 0.6005400 Vibrational harmonic frequencies (cm-1): 42.3619 55.2182 74.1760 105.9865 116.6338 176.0761 196.8555 294.2562 325.1367 358.2380 378.2780 413.9416 447.0275 554.2705 584.7527 688.5679 697.7750 748.5808 787.5086 822.1905 854.7393 925.2836 953.5833 999.6274 1007.7055 1011.1970 1068.9907 1095.8088 1124.9021 1179.8821 1249.5089 1255.0101 1308.8487 1360.8391 1371.4023 1391.2907 1406.3123 1414.4929 1447.5812 1494.7389 1508.8031 1750.1405 1765.6894 2996.4462 3075.6056 3108.2192 3165.0543 3166.1574 3169.1386 3256.2938 3869.2077 Zero-point correction (Hartree): 0.142660 isoprene5NO3-4-OH-3-oxy.lhmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97002924 Electronic state : 2-A Cartesian coordinates (Angs): C 1.189584 1.716435 -0.748012 C 0.591985 0.825345 0.025115 C 1.071133 -0.605614 0.167472 C -0.600902 1.213184 0.854547 O 0.191539 -1.478952 -0.435006 C 2.500802 -0.887032 -0.306810 H 1.004361 -0.889122 1.237281 O 3.469621 -0.103953 0.351658 H 2.110710 1.501279 -1.269871 H 0.780268 2.712289 -0.862949 H 2.681104 -1.957271 -0.187757 H 2.575609 -0.658296 -1.369287 H 3.610612 -0.442665 1.238449 O -1.553756 0.158521 1.042368 H -0.294528 1.406991 1.883615 H -1.090466 2.098157 0.454414 N -2.275779 -0.170791 -0.098418 O -2.968130 -1.124307 0.050222 O -2.134628 0.529974 -1.057847 Rotational constants (GHz): 2.2409900 0.6878300 0.6139500 Vibrational harmonic frequencies (cm-1): 41.8787 57.2265 87.0983 108.5845 137.4585 192.1362 206.4775 227.6619 297.1643 337.1297 357.6908 407.1486 466.1656 511.4353 580.9403 676.1972 720.7130 728.8157 769.2896 820.0704 923.2258 960.8681 969.0999 977.0933 1009.2177 1054.0263 1075.8456 1093.0707 1114.1063 1134.1238 1217.4594 1255.2861 1286.8274 1312.1306 1367.2122 1376.7079 1403.5405 1415.2367 1465.4724 1477.4151 1520.1694 1752.3217 1774.1469 2907.7368 3071.2209 3085.5503 3129.0022 3146.5926 3173.8264 3262.2661 3886.1287 Zero-point correction (Hartree): 0.141994 isoprene5NO3-4-OH-3-oxy.lhmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97244638 Electronic state : 2-A Cartesian coordinates (Angs): C -0.413231 1.668939 -1.176882 C -0.479222 0.513269 -0.534578 C -1.411764 0.323856 0.645695 C 0.362105 -0.662988 -0.931263 O -1.653848 1.466214 1.355661 C -2.749869 -0.325284 0.264545 H -0.923282 -0.347979 1.378357 O -2.482833 -1.552816 -0.383813 H -1.021001 2.512151 -0.874697 H 0.266800 1.807949 -2.006752 H -3.329453 -0.466594 1.178774 H -3.283132 0.364617 -0.396153 H -3.309688 -1.958934 -0.651304 O 1.281204 -1.019728 0.125183 H -0.237820 -1.564445 -1.025851 H 0.910642 -0.476390 -1.849743 N 2.398761 -0.204858 0.221849 O 3.047696 -0.421261 1.196121 O 2.593717 0.584701 -0.656987 Rotational constants (GHz): 1.8620500 0.6534900 0.6152600 Vibrational harmonic frequencies (cm-1): 32.1473 50.5342 69.2706 98.4462 130.9386 185.9023 198.0579 226.2454 298.8194 315.7864 385.8122 397.7462 445.7261 565.7627 599.2813 689.0087 699.4229 760.2895 784.8343 823.0472 925.2318 954.9071 963.9125 997.3175 1005.8150 1047.2737 1070.0114 1097.9188 1127.7572 1140.5190 1220.0954 1242.6818 1277.1770 1298.0749 1343.8779 1372.8574 1413.0622 1438.9598 1454.8267 1491.8747 1523.1525 1750.7973 1762.3730 2920.2918 3041.3937 3097.8959 3126.5836 3167.4099 3184.1805 3255.7008 3896.5566 Zero-point correction (Hartree): 0.142084 isoprene5NO3-4-OH-3-oxy.lhmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97568748 Electronic state : 2-A Cartesian coordinates (Angs): C 0.287682 2.366318 0.015599 C 0.299446 1.067345 0.266462 C 1.307401 0.128532 -0.364321 C -0.671646 0.451379 1.230071 O 2.176687 0.736448 -1.218408 C 2.083699 -0.732785 0.655756 H 0.780867 -0.600324 -1.014156 O 2.985574 -1.579011 0.003624 H 1.015223 2.812075 -0.647615 H -0.458003 3.010850 0.462076 H 2.586846 -0.059471 1.359697 H 1.389400 -1.363550 1.208913 H 3.467781 -1.052076 -0.642664 O -1.272550 -0.745750 0.700253 H -0.171982 0.073425 2.121723 H -1.441663 1.158058 1.526499 N -2.270841 -0.520855 -0.242578 O -2.635649 0.606865 -0.405046 O -2.643071 -1.520771 -0.767652 Rotational constants (GHz): 1.6951100 0.6957300 0.5878400 Vibrational harmonic frequencies (cm-1): 28.6156 47.8245 60.4637 95.8537 125.9470 169.8819 223.2457 309.1773 335.8829 400.8093 413.5555 425.3896 484.1225 494.7112 599.9411 672.4601 700.5244 751.9929 821.5380 847.8396 918.0666 921.9972 956.8341 994.5411 1010.0602 1020.3317 1073.6857 1091.1785 1135.4693 1154.1736 1208.5554 1246.9396 1293.2243 1333.1925 1360.8923 1367.7097 1409.9106 1425.0979 1453.9282 1491.5403 1516.3795 1751.0548 1768.6440 2895.6539 3026.3447 3100.5044 3127.6028 3163.9022 3175.1196 3266.4297 3840.8717 Zero-point correction (Hartree): 0.142407 isoprene5NO3-4-OH-3-oxy.lhppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97366414 Electronic state : 2-A Cartesian coordinates (Angs): C 1.308219 2.074541 -0.990696 C 1.074128 1.064231 -0.166651 C 2.155873 0.056683 0.165577 C -0.264812 0.908003 0.498296 O 2.251066 -0.211844 1.488193 C 1.938270 -1.332525 -0.548054 H 3.118687 0.399987 -0.241480 O 0.744589 -1.966404 -0.215680 H 2.275550 2.206191 -1.459705 H 0.541008 2.800923 -1.226724 H 2.019274 -1.126901 -1.618613 H 2.755179 -1.979899 -0.237500 H 0.014025 -1.551435 -0.684888 O -1.100791 0.190800 -0.446906 H -0.188794 0.328228 1.415451 H -0.724839 1.871590 0.700790 N -2.378649 -0.085471 0.022719 O -2.687844 0.377397 1.080669 O -3.010721 -0.761947 -0.725926 Rotational constants (GHz): 1.7416800 0.7148000 0.6255300 Vibrational harmonic frequencies (cm-1): 34.7748 49.7661 55.5243 111.1652 143.5648 197.5261 217.4957 229.1478 286.2847 314.5880 424.8542 432.0937 467.9967 564.7193 625.6832 683.0782 714.8010 760.5366 779.0816 819.5194 899.3762 912.9785 946.8670 986.0806 1000.0281 1016.5111 1040.1901 1059.3324 1151.5687 1203.6265 1244.6354 1258.5708 1320.1841 1343.1429 1374.8259 1392.2228 1414.7314 1430.5735 1463.5701 1494.6173 1514.0358 1747.3878 1767.5700 2985.0551 3056.3993 3112.7398 3143.7750 3160.7374 3174.1667 3245.7904 3847.7702 Zero-point correction (Hartree): 0.142662 isoprene5NO3-4-OH-3-oxy.lhpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97024175 Electronic state : 2-A Cartesian coordinates (Angs): C 1.607311 1.823876 -0.458597 C 0.709458 0.940453 -0.048441 C 0.986231 -0.554189 -0.019635 C -0.622661 1.411480 0.465917 O 0.097042 -1.231480 -0.823365 C 2.422393 -0.979146 -0.332646 H 0.727455 -0.915649 0.996007 O 3.370692 -0.458402 0.572406 H 2.607108 1.539041 -0.752285 H 1.370521 2.880141 -0.481435 H 2.439426 -2.070545 -0.364321 H 2.697467 -0.617568 -1.323213 H 3.304194 -0.921290 1.410536 O -1.741310 0.926124 -0.297025 H -0.765366 1.144697 1.511182 H -0.700667 2.490564 0.359054 N -2.286404 -0.271182 0.129811 O -1.877419 -0.746272 1.153935 O -3.135468 -0.675717 -0.593924 Rotational constants (GHz): 2.1775600 0.6883500 0.5961600 Vibrational harmonic frequencies (cm-1): 54.8731 68.7906 88.4512 121.9912 157.8430 191.0505 223.6686 244.7519 282.2941 313.5258 382.0721 450.3288 478.3319 501.9227 578.6631 684.2879 690.3379 748.8432 767.6568 814.8216 925.3930 962.2028 974.7835 997.0115 1005.7199 1069.8652 1083.8858 1086.4085 1117.2844 1133.8510 1211.7810 1263.4310 1287.2942 1329.4897 1370.0194 1377.0719 1406.0749 1418.4740 1469.9230 1487.5205 1519.7096 1744.6704 1765.3261 2908.4995 3069.7488 3108.7719 3124.8000 3162.0318 3174.5864 3264.7390 3884.4423 Zero-point correction (Hartree): 0.142498 isoprene5NO3-4-OH-3-oxy.lhpptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96774754 Electronic state : 2-A Cartesian coordinates (Angs): C 1.234572 2.293803 -0.311124 C 0.530062 1.242944 0.083526 C 1.106060 -0.164732 0.106619 C -0.890417 1.421445 0.545327 O 0.453968 -0.940365 -0.826426 C 2.626448 -0.252184 -0.019945 H 0.810869 -0.622727 1.070283 O 3.082444 -1.577136 0.097292 H 2.268325 2.218279 -0.617680 H 0.791807 3.281433 -0.333682 H 2.925392 0.080536 -1.013542 H 3.094068 0.404536 0.720406 H 2.884036 -1.913261 0.974787 O -1.846893 0.761694 -0.299897 H -1.026485 1.082187 1.570147 H -1.176128 2.468100 0.473194 N -2.156573 -0.544175 0.045734 O -1.715799 -0.974924 1.075776 O -2.863248 -1.073959 -0.745554 Rotational constants (GHz): 1.7619300 0.7560600 0.5932800 Vibrational harmonic frequencies (cm-1): 59.9243 63.7814 80.5070 119.2335 136.1762 174.1884 209.9307 258.8802 285.1684 298.6301 341.6879 428.4578 482.7763 517.1426 566.3203 671.4989 691.2895 758.5931 813.2958 831.3580 922.3313 932.7160 983.0457 996.1834 1008.8244 1038.0365 1074.4482 1092.7537 1142.4568 1152.0962 1205.9613 1284.1799 1316.3916 1335.0059 1369.8725 1373.3147 1415.3969 1421.2136 1469.5331 1490.0930 1509.1514 1742.3312 1769.8258 2926.4143 3042.5751 3109.8002 3122.9566 3162.1732 3172.1838 3256.7926 3875.9581 Zero-point correction (Hartree): 0.142392 isoprene5NO3-4-OH-3-oxy.lhptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97234018 Electronic state : 2-A Cartesian coordinates (Angs): C -1.555175 1.998415 -0.006429 C -0.710407 0.976993 -0.034662 C -1.000786 -0.310210 0.712603 C 0.537180 1.037440 -0.867620 O -1.924797 -0.182114 1.698031 C -1.563505 -1.385171 -0.281471 H -0.081494 -0.762497 1.108592 O -2.735505 -0.976896 -0.920997 H -2.463758 1.943027 0.577605 H -1.350455 2.911535 -0.550197 H -0.755679 -1.609044 -0.983977 H -1.798869 -2.279819 0.288964 H -2.594763 -0.115687 -1.327297 O 1.728535 0.937111 -0.056936 H 0.568507 0.264521 -1.632471 H 0.630760 2.012405 -1.339346 N 2.319896 -0.311264 0.014780 O 1.787295 -1.224762 -0.555901 O 3.314801 -0.314638 0.663321 Rotational constants (GHz): 1.8371900 0.6974800 0.6269500 Vibrational harmonic frequencies (cm-1): 49.8750 66.0631 78.6736 102.3653 125.8426 194.6805 204.9585 282.8820 322.4130 330.6473 366.2950 447.6111 492.3196 523.6938 624.9589 690.2794 703.1156 746.5462 791.8226 816.0683 896.9558 912.4229 931.0900 991.4223 1000.4002 1024.2737 1044.4677 1059.7477 1138.7817 1180.0257 1243.4463 1255.9590 1315.0715 1355.2148 1365.9184 1404.1871 1408.2209 1415.1483 1449.9313 1487.2144 1510.5938 1741.8551 1759.7994 3011.6564 3058.1389 3112.1544 3153.0428 3164.6497 3169.8929 3261.5721 3842.4685 Zero-point correction (Hartree): 0.142674 isoprene5NO3-4-OH-3-oxy.lhptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97359148 Electronic state : 2-A Cartesian coordinates (Angs): C 1.599977 1.852608 -0.315624 C 0.678290 1.020627 0.145445 C 0.992178 -0.436314 0.509441 C -0.736405 1.478352 0.366269 O 0.382317 -1.161616 -0.494800 C 2.472280 -0.793000 0.619703 H 0.478846 -0.640886 1.459982 O 3.119792 -0.756684 -0.628778 H 2.621097 1.540540 -0.481150 H 1.342940 2.880414 -0.540314 H 2.980438 -0.088765 1.278303 H 2.545792 -1.789183 1.067119 H 2.560871 -1.226969 -1.257243 O -1.674010 0.830631 -0.510065 H -1.054297 1.335682 1.396614 H -0.831050 2.528686 0.101446 N -2.246156 -0.336348 -0.024743 O -2.921421 -0.885664 -0.830904 O -2.026611 -0.641507 1.114176 Rotational constants (GHz): 2.0942700 0.7210700 0.6223200 Vibrational harmonic frequencies (cm-1): 61.1878 76.9797 89.9793 130.8840 164.0519 197.9966 233.3373 276.5154 299.1842 334.6493 399.4816 423.3081 461.7279 565.7151 684.6238 688.1123 694.7798 767.8188 774.1868 812.7316 919.2089 922.9993 966.3163 1014.7594 1028.4171 1036.2622 1066.3327 1073.3513 1146.0998 1198.2447 1239.6199 1270.4141 1318.7712 1352.8442 1368.6867 1395.1400 1418.4862 1426.7452 1460.4828 1488.0945 1514.7404 1734.2305 1770.3175 2999.3627 3042.3875 3112.0512 3117.0117 3164.3742 3168.9321 3264.5203 3836.2892 Zero-point correction (Hartree): 0.143462 isoprene5NO3-4-OH-3-oxy.lhptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97084625 Electronic state : 2-A Cartesian coordinates (Angs): C 1.550817 1.800607 -0.574587 C 0.709971 0.913477 -0.060149 C 0.992275 -0.583304 -0.063974 C -0.586643 1.371074 0.549699 O 0.139282 -1.213837 -0.939050 C 2.449347 -0.977148 -0.291606 H 0.693962 -0.976020 0.926179 O 3.288007 -0.542701 0.754642 H 2.497632 1.516798 -1.015849 H 1.311940 2.856270 -0.579363 H 2.497552 -2.063941 -0.306906 H 2.788940 -0.618558 -1.268331 H 3.252163 0.415577 0.813369 O -1.731111 0.953893 -0.213233 H -0.694077 1.027779 1.576431 H -0.653151 2.456018 0.523104 N -2.279833 -0.270377 0.139132 O -3.150131 -0.610070 -0.591541 O -1.849889 -0.820975 1.114323 Rotational constants (GHz): 2.1351400 0.6928700 0.6054900 Vibrational harmonic frequencies (cm-1): 59.3774 66.8373 87.7126 126.0025 159.5680 188.7473 221.4678 269.1718 285.3557 335.9167 379.8174 454.5772 475.0045 506.1791 579.5304 684.9028 688.5618 745.6962 781.2538 814.1667 921.4857 965.4028 974.3339 998.8664 1008.0006 1061.8459 1074.6881 1112.2398 1129.2761 1144.3538 1229.1978 1246.3193 1285.8448 1327.8711 1364.1864 1369.5562 1411.0817 1418.6137 1463.3556 1487.4415 1526.8578 1738.8370 1770.7029 2933.8933 3048.7103 3111.1423 3138.7406 3164.1674 3168.0337 3248.1106 3872.3417 Zero-point correction (Hartree): 0.142671 isoprene5NO3-4-OH-3-oxy.lhptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97382843 Electronic state : 2-A Cartesian coordinates (Angs): C -1.773528 1.964183 -0.448108 C -0.914849 0.973539 -0.262153 C -1.215455 -0.148866 0.711840 C 0.374905 0.930912 -1.027031 O -2.141700 0.151667 1.650752 C -1.814258 -1.409879 -0.027027 H -0.299091 -0.514501 1.198572 O -1.034626 -1.801835 -1.118033 H -2.709216 1.993577 0.093184 H -1.561454 2.769081 -1.139371 H -1.928331 -2.199753 0.715996 H -2.791205 -1.127128 -0.412919 H -0.171030 -2.092018 -0.806866 O 1.520674 1.045646 -0.141766 H 0.475366 0.032272 -1.626509 H 0.466312 1.808052 -1.662389 N 2.163236 -0.118144 0.199198 O 1.713621 -1.164203 -0.199671 O 3.121418 0.055986 0.878816 Rotational constants (GHz): 1.5859300 0.7988300 0.6883300 Vibrational harmonic frequencies (cm-1): 54.3908 74.8022 91.9770 109.2198 158.8448 190.0593 195.1714 306.0072 327.8325 347.5038 393.2144 449.1811 468.5905 555.6477 598.7458 681.3284 695.0457 740.0242 783.6688 817.0435 844.8272 936.3656 964.2833 996.8728 1024.3572 1028.7602 1042.3441 1076.7538 1146.8343 1167.0403 1255.4328 1260.6745 1308.5376 1349.5192 1364.8551 1406.0816 1411.4031 1414.0819 1452.0312 1495.1832 1512.7550 1745.9975 1749.8719 2987.3788 3078.9675 3127.3993 3149.4168 3172.1558 3191.8087 3261.4800 3849.5117 Zero-point correction (Hartree): 0.143095 isoprene5NO3-4-OH-3-oxy.lhptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97066819 Electronic state : 2-A Cartesian coordinates (Angs): C 1.596429 1.818494 -0.487664 C 0.708986 0.936308 -0.055081 C 0.989683 -0.558862 -0.022439 C -0.616909 1.401163 0.478811 O 0.106374 -1.214792 -0.849300 C 2.422606 -0.978091 -0.317836 H 0.729162 -0.913474 0.992767 O 3.262120 -0.451690 0.690329 H 2.589236 1.531247 -0.801548 H 1.359865 2.874717 -0.508422 H 2.438707 -2.069941 -0.329613 H 2.710593 -0.622921 -1.312696 H 4.133045 -0.847120 0.619596 O -1.740435 0.926801 -0.283861 H -0.749655 1.117932 1.520897 H -0.694891 2.481756 0.388505 N -2.287303 -0.274258 0.133284 O -1.881970 -0.756306 1.154618 O -3.134802 -0.672322 -0.596438 Rotational constants (GHz): 2.1739400 0.6919100 0.6012100 Vibrational harmonic frequencies (cm-1): 55.4847 65.8230 86.2786 127.0660 148.8070 184.3260 217.8572 223.0529 278.0649 312.9384 383.1226 449.5976 478.4311 504.4020 575.0446 679.9866 689.1264 745.1116 762.9529 814.0261 924.9296 972.1126 990.4069 993.9106 1012.0290 1061.8065 1070.9147 1117.4231 1125.5727 1163.1542 1234.1865 1250.2031 1281.9593 1311.2584 1336.5545 1370.1090 1418.4385 1449.2984 1468.1793 1486.7971 1533.4909 1745.9149 1766.3975 2931.8278 3038.5781 3091.2104 3109.9592 3162.9752 3176.2661 3266.2583 3898.5772 Zero-point correction (Hartree): 0.142482 isoprene5NO3-4-OH-3-oxy.lhpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97280206 Electronic state : 2-A Cartesian coordinates (Angs): C 1.720552 -2.220422 -0.116143 C 0.858072 -1.215809 -0.132085 C 1.190883 0.134446 0.470718 C -0.483080 -1.374296 -0.789203 O 2.305774 0.146540 1.240232 C 1.467616 1.198516 -0.658473 H 0.340334 0.532976 1.039146 O 1.176192 2.500196 -0.261713 H 2.696517 -2.098695 0.332254 H 1.472466 -3.181947 -0.546221 H 2.526597 1.150013 -0.905055 H 0.890277 0.897171 -1.534640 H 0.220150 2.601146 -0.217466 O -1.577965 -1.107586 0.121386 H -0.604274 -0.743391 -1.666492 H -0.646941 -2.411177 -1.070278 N -2.068087 0.177426 0.126782 O -1.541898 0.990852 -0.591950 O -2.979948 0.329661 0.871094 Rotational constants (GHz): 1.4308700 0.8982700 0.6483200 Vibrational harmonic frequencies (cm-1): 53.4899 73.3691 79.5463 114.6269 137.0432 208.3191 213.7980 309.5261 331.1572 369.0821 400.3629 439.7551 463.2926 509.1183 605.4998 677.4105 696.2067 757.4875 818.5029 831.1029 878.5505 915.8978 935.6635 991.6192 998.8584 1023.9213 1050.8881 1082.0191 1153.5890 1199.0966 1250.8696 1269.1763 1311.9501 1360.3145 1365.2865 1401.2745 1407.6478 1420.8979 1450.4231 1484.5372 1499.4871 1746.5490 1752.4630 3015.6066 3072.6315 3116.8746 3139.6752 3168.8718 3173.6069 3265.2190 3852.2202 Zero-point correction (Hartree): 0.143170 isoprene5NO3-4-OH-3-oxy.lhpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97377907 Electronic state : 2-A Cartesian coordinates (Angs): C 1.267443 2.303139 -0.315073 C 0.545014 1.260969 0.070547 C 1.120780 -0.136712 0.173469 C -0.890699 1.455181 0.476053 O 0.462929 -1.029594 -0.641360 C 2.634841 -0.264671 -0.024730 H 0.899572 -0.535212 1.183629 O 3.035439 -1.594266 0.170072 H 2.314257 2.220852 -0.571675 H 0.828025 3.290368 -0.379026 H 2.896795 0.086991 -1.027998 H 3.160940 0.346873 0.706596 H 2.466770 -2.153768 -0.369949 O -1.815902 0.753987 -0.371372 H -1.059803 1.159244 1.509215 H -1.176038 2.496767 0.350317 N -2.155491 -0.526408 0.035930 O -2.838134 -1.092960 -0.752025 O -1.757626 -0.904004 1.102909 Rotational constants (GHz): 1.7525400 0.7667100 0.5936100 Vibrational harmonic frequencies (cm-1): 61.0112 62.2013 80.6268 124.8750 149.8020 175.4420 256.1495 293.5971 300.6660 341.6288 424.7940 426.8957 504.0292 509.2110 579.3148 690.1327 703.6966 760.2210 813.6825 842.0178 922.8943 942.1145 982.0118 993.8043 1012.1708 1045.8342 1073.0000 1102.7774 1127.6515 1169.1821 1201.7196 1264.5404 1295.2113 1332.6051 1364.6979 1371.4651 1414.7388 1420.5535 1468.6942 1487.3557 1518.6451 1743.0871 1768.8010 2916.5255 3038.9626 3110.0537 3128.3490 3162.6831 3173.6016 3257.4208 3837.9009 Zero-point correction (Hartree): 0.142953 isoprene5NO3-4-OH-3-oxy.lhtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97144617 Electronic state : 2-A Cartesian coordinates (Angs): C 1.232346 1.734572 -0.727018 C 0.739179 0.857698 0.132216 C 1.588480 -0.217580 0.812233 C -0.713283 0.861142 0.506573 O 0.963154 -1.411119 0.513776 C 3.058940 -0.249948 0.412763 H 1.498890 -0.038224 1.895866 O 3.228684 -0.574628 -0.943968 H 2.262150 1.707963 -1.051983 H 0.593883 2.503592 -1.143521 H 3.517802 0.724496 0.581042 H 3.565559 -0.974788 1.057591 H 2.690229 -1.351830 -1.129143 O -1.364413 -0.031454 -0.420989 H -0.875003 0.496066 1.519319 H -1.147212 1.853928 0.404096 N -2.703558 -0.234452 -0.153627 O -3.174992 0.345598 0.785655 O -3.229355 -0.977816 -0.919283 Rotational constants (GHz): 2.4980100 0.5419300 0.5139700 Vibrational harmonic frequencies (cm-1): 37.1747 48.8159 53.1677 140.5722 151.0004 157.7136 214.0866 244.0376 270.5403 349.7297 377.4986 398.3634 472.7024 552.7044 629.0944 693.3469 720.0111 762.7362 796.8399 821.3433 914.3919 955.2645 982.0844 1007.1008 1023.9522 1029.3682 1069.7782 1078.4436 1148.3715 1171.1621 1231.5364 1255.0209 1290.1377 1349.1236 1372.5419 1393.6762 1423.4990 1432.9444 1459.8076 1510.4209 1519.1606 1745.0919 1758.6303 2967.2450 3044.2719 3097.2078 3115.0094 3153.6966 3174.0427 3269.1100 3837.8171 Zero-point correction (Hartree): 0.142776 isoprene5NO3-4-OH-3-oxy.lhtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97062215 Electronic state : 2-A Cartesian coordinates (Angs): C 1.034755 2.328200 0.213017 C 0.638811 1.067215 0.145436 C 1.518281 -0.018033 -0.447160 C -0.689098 0.634667 0.685734 O 2.485609 0.436617 -1.279366 C 2.283366 -0.746742 0.712175 H 0.906907 -0.786543 -0.943428 O 2.936471 -1.910362 0.310123 H 2.000286 2.622022 -0.175552 H 0.403539 3.093140 0.645168 H 3.039144 -0.059879 1.088848 H 1.554723 -0.931740 1.507074 H 2.294388 -2.574127 0.046567 O -1.438684 0.149321 -0.450077 H -0.602708 -0.176548 1.409806 H -1.223185 1.462179 1.146864 N -2.677629 -0.371025 -0.126956 O -3.004266 -0.342799 1.026820 O -3.272429 -0.788173 -1.068983 Rotational constants (GHz): 1.7926800 0.5539300 0.4975100 Vibrational harmonic frequencies (cm-1): 26.7286 49.2191 69.6536 111.5608 132.1354 147.3466 210.5947 249.5264 293.9420 306.7953 343.4445 390.4477 467.0975 527.2362 604.3991 642.5878 739.9426 776.4548 821.9936 854.7109 895.2849 909.6394 954.7303 996.9628 1003.5562 1025.2466 1067.3065 1070.6972 1157.9052 1174.6248 1241.8758 1266.5058 1284.1392 1347.7422 1366.3881 1392.9619 1411.1291 1424.2485 1452.6128 1494.3471 1510.7875 1753.2460 1760.1573 2987.3332 3046.0989 3084.7652 3136.3348 3148.4925 3173.2789 3263.7059 3876.5447 Zero-point correction (Hartree): 0.142259 isoprene5NO3-4-OH-3-oxy.lhtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96810692 Electronic state : 2-A Cartesian coordinates (Angs): C -1.005052 2.273415 -0.279980 C -0.625857 1.007015 -0.195457 C -1.513448 -0.076720 0.400283 C 0.695948 0.543094 -0.722911 O -2.279953 0.524557 1.375699 C -2.384079 -0.693843 -0.686734 H -0.871887 -0.850920 0.840533 O -3.026135 -1.813977 -0.118376 H -1.966099 2.599700 0.092000 H -0.354024 3.016556 -0.721251 H -3.098996 0.067342 -1.012579 H -1.759435 -0.984471 -1.538889 H -3.670312 -2.166714 -0.735407 O 1.475829 0.168601 0.429995 H 0.593226 -0.327648 -1.371347 H 1.205564 1.336055 -1.266246 N 2.706130 -0.382480 0.119454 O 2.996024 -0.464449 -1.041739 O 3.330982 -0.706020 1.077648 Rotational constants (GHz): 1.8573400 0.5421600 0.4966200 Vibrational harmonic frequencies (cm-1): 27.4128 48.6998 56.1090 106.1027 131.0634 151.4249 179.8542 206.8460 250.3370 265.8996 340.0449 356.2149 433.4284 513.3080 591.5101 645.8799 743.7572 767.7539 821.3224 850.3721 891.1329 952.6425 972.6542 999.6913 1005.5697 1030.4634 1075.8655 1096.7379 1125.9836 1221.5838 1229.6827 1250.3171 1273.4020 1324.3139 1351.7118 1371.4039 1423.5598 1435.8014 1457.6017 1502.9424 1510.9122 1744.2000 1763.0470 3014.7801 3022.9362 3076.5455 3085.3374 3147.4991 3173.5106 3264.0919 3897.0509 Zero-point correction (Hartree): 0.141657 isoprene5NO3-4-OH-3-oxy.lhttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97523446 Electronic state : 2-A Cartesian coordinates (Angs): C 1.529970 2.127683 0.330959 C 0.915151 0.982481 0.085647 C 1.560051 -0.129935 -0.723689 C -0.443114 0.696203 0.644816 O 2.862269 0.119576 -1.049671 C 1.403531 -1.518817 -0.081766 H 1.050896 -0.196290 -1.705896 O 1.845388 -1.532551 1.255435 H 2.532950 2.306308 -0.028958 H 1.045951 2.908367 0.902333 H 0.352821 -1.804453 -0.066790 H 1.948905 -2.234690 -0.700008 H 2.790585 -1.358843 1.277559 O -1.248935 0.271488 -0.478426 H -0.409240 -0.109368 1.379049 H -0.886161 1.580194 1.096686 N -2.532711 -0.113197 -0.141781 O -2.853659 -0.014723 1.008288 O -3.166471 -0.499356 -1.072791 Rotational constants (GHz): 1.8541100 0.6253300 0.5776200 Vibrational harmonic frequencies (cm-1): 45.9211 56.9145 69.1181 103.5639 135.8032 163.1780 213.8008 260.2653 292.0845 339.2597 373.3504 423.7885 448.1947 545.7578 618.1737 683.4464 741.9703 773.0086 818.3485 822.6982 879.5903 953.2836 965.1105 996.2677 1010.0971 1026.5006 1038.7303 1067.4835 1089.6841 1150.0597 1191.2793 1240.5310 1266.2718 1332.5492 1364.8708 1386.1801 1405.8679 1419.0685 1455.4383 1504.8855 1520.4599 1752.3697 1761.2262 2911.8722 3070.6993 3091.1187 3135.7023 3155.5904 3177.2571 3268.8914 3867.1324 Zero-point correction (Hartree): 0.142123 isoprene5NO3-4-OH-3-oxy.lhttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97267326 Electronic state : 2-A Cartesian coordinates (Angs): C 1.325531 1.978106 -0.039462 C 0.743341 0.787855 -0.058356 C 1.411499 -0.421108 -0.683582 C -0.584951 0.556606 0.595301 O 2.382990 -0.117060 -1.581994 C 2.102700 -1.281363 0.429384 H 0.664850 -1.090937 -1.132695 O 3.063512 -0.574301 1.152215 H 2.292372 2.121193 -0.503212 H 0.844891 2.831950 0.419599 H 1.304584 -1.670443 1.070241 H 2.605894 -2.114964 -0.053745 H 2.679443 0.247099 1.476040 O -1.474728 0.128315 -0.456568 H -0.542536 -0.228657 1.351795 H -0.970452 1.465374 1.051872 N -2.743452 -0.207313 -0.018398 O -3.459115 -0.577053 -0.893031 O -2.970609 -0.088651 1.153026 Rotational constants (GHz): 2.1609900 0.5263200 0.5239200 Vibrational harmonic frequencies (cm-1): 21.9197 52.3269 65.0426 122.9260 143.0239 146.9128 220.8087 244.2792 300.3217 324.3281 350.0195 400.4766 477.4703 536.5544 605.6539 651.4950 745.8373 751.4912 794.8438 821.3373 906.3263 925.6587 952.2880 1001.4127 1004.8728 1025.2149 1054.6137 1073.1454 1121.2600 1186.7922 1237.2698 1247.8252 1281.7211 1351.0434 1366.9072 1404.1524 1408.3642 1422.2735 1453.1497 1501.6554 1513.6680 1747.7013 1762.7797 3001.2583 3038.8780 3080.0931 3146.0805 3150.0753 3169.0661 3261.0805 3839.4650 Zero-point correction (Hartree): 0.142188 isoprene5NO3-4-OH-3-oxy.lhttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96759714 Electronic state : 2-A Cartesian coordinates (Angs): C -1.257074 1.851104 0.565052 C -0.757472 0.894011 -0.199968 C -1.586948 -0.226419 -0.804621 C 0.702723 0.860937 -0.541373 O -0.903203 -1.416477 -0.816623 C -3.007679 -0.365693 -0.276636 H -1.671076 -0.000023 -1.888394 O -2.951627 -0.597750 1.114747 H -2.296453 1.869560 0.859512 H -0.620235 2.640518 0.943097 H -3.578303 0.540999 -0.504759 H -3.464717 -1.205280 -0.803785 H -3.744680 -1.056341 1.396842 O 1.320114 0.007181 0.443940 H 0.880094 0.440232 -1.529597 H 1.150309 1.850851 -0.479897 N 2.655097 -0.240968 0.208872 O 3.153360 -0.954076 1.021329 O 3.156116 0.276449 -0.752124 Rotational constants (GHz): 2.2933300 0.5591900 0.5320800 Vibrational harmonic frequencies (cm-1): 31.3749 51.9526 57.5162 131.2855 137.9347 155.2477 169.7978 213.9169 252.9149 304.1832 362.9777 394.1407 470.2797 561.8952 616.8251 703.7535 716.0518 781.0091 807.7802 821.9476 938.0733 961.3545 984.5349 993.8379 1014.8873 1026.5193 1075.8228 1097.2239 1134.6925 1163.7192 1233.9453 1251.9625 1279.0006 1309.1131 1318.0801 1375.5746 1434.8456 1446.0266 1465.2301 1509.2205 1518.8560 1753.7660 1755.7109 2891.2748 3032.0672 3090.7061 3097.4821 3153.9835 3175.0816 3265.2711 3905.4801 Zero-point correction (Hartree): 0.142149 isoprene5NO3-4-OH-3-oxy.lhttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97202964 Electronic state : 2-A Cartesian coordinates (Angs): C 1.340602 1.271991 1.611723 C 0.815543 0.540656 0.640965 C 1.534174 0.335130 -0.679046 C -0.505452 -0.148400 0.794059 O 2.289869 1.380250 -1.086256 C 2.569688 -0.849758 -0.552698 H 0.829330 0.026661 -1.462996 O 1.976679 -1.987381 0.008854 H 2.295389 1.763685 1.475140 H 0.825433 1.417906 2.551890 H 2.911994 -1.103938 -1.551476 H 3.410290 -0.488934 0.042304 H 1.971458 -1.898719 0.965681 O -1.390246 0.506498 -0.141258 H -0.442925 -1.203915 0.529301 H -0.902489 -0.044560 1.801649 N -2.648574 -0.060384 -0.214483 O -3.355443 0.466203 -1.013616 O -2.881584 -0.983472 0.514759 Rotational constants (GHz): 1.8529500 0.5807200 0.5482100 Vibrational harmonic frequencies (cm-1): 42.4927 54.0291 64.2160 113.5079 140.9310 148.7272 197.2489 243.0962 304.6654 352.3250 356.4404 380.1594 436.5111 555.5071 588.4075 662.0845 731.5689 756.0135 793.4071 821.9886 857.8448 953.2428 968.6540 999.5003 1008.7926 1029.6594 1070.7940 1093.1901 1125.0109 1175.7212 1246.7380 1250.6536 1286.6225 1359.1792 1371.9267 1390.8366 1405.4785 1423.6454 1454.0378 1507.6091 1513.1630 1752.0927 1760.7513 3005.2284 3075.7799 3091.3956 3152.0034 3164.3501 3166.8457 3255.2576 3870.1163 Zero-point correction (Hartree): 0.142453 isoprene5NO3-4-OH-3-oxy.lhttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97342805 Electronic state : 2-A Cartesian coordinates (Angs): C 2.130677 -1.905614 -0.234394 C 1.243028 -0.929277 -0.130847 C 1.612445 0.444780 0.405565 C -0.175902 -1.110981 -0.574342 O 2.910031 0.535708 0.807817 C 1.237938 1.614171 -0.519611 H 1.033033 0.610977 1.337386 O -0.169407 1.768678 -0.500793 H 3.161850 -1.755037 0.050706 H 1.841528 -2.879737 -0.605993 H 1.742774 2.501632 -0.134526 H 1.601706 1.407585 -1.531206 H -0.424387 2.485117 -1.086028 O -0.999043 -0.746023 0.550008 H -0.419787 -0.459768 -1.408763 H -0.381603 -2.144963 -0.846065 N -2.217980 -0.181727 0.229372 O -2.783369 0.269024 1.174615 O -2.573007 -0.223912 -0.914065 Rotational constants (GHz): 1.8486800 0.7568400 0.6369600 Vibrational harmonic frequencies (cm-1): 51.3385 57.6956 75.4823 116.9788 138.9212 190.4653 238.2887 244.0518 295.1045 307.0604 350.3578 416.7245 453.0039 549.5845 616.9264 644.7588 736.2694 764.9336 791.7025 819.1765 943.2408 966.4536 983.5958 994.4086 1044.1635 1057.9440 1072.7739 1102.5471 1127.2529 1150.3601 1210.0084 1238.1433 1266.6545 1281.5130 1333.8178 1368.3764 1422.6053 1436.1134 1454.5147 1505.0884 1526.2625 1750.1606 1761.2312 2897.9851 3037.8660 3098.1895 3104.8504 3167.3488 3176.4791 3268.1387 3892.5783 Zero-point correction (Hartree): 0.142384 isoprene5NO3-4-OH-3-oxy.lhtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97224222 Electronic state : 2-A Cartesian coordinates (Angs): C 1.163959 2.358817 -0.799542 C 0.741018 1.315716 -0.101853 C 1.707409 0.278243 0.435039 C -0.706091 1.139305 0.236879 O 1.360713 -0.223234 1.639770 C 1.799512 -0.970266 -0.533057 H 2.728064 0.690133 0.450172 O 2.872158 -1.804627 -0.228777 H 2.219307 2.517235 -0.986336 H 0.476216 3.091918 -1.199405 H 0.888954 -1.553752 -0.437146 H 1.855466 -0.552977 -1.541883 H 3.699926 -1.367431 -0.442157 O -1.116408 -0.087282 -0.403619 H -0.845280 1.034167 1.311119 H -1.308839 1.963290 -0.137857 N -2.403935 -0.483583 -0.093055 O -2.706822 -1.521916 -0.590094 O -3.049780 0.241009 0.608981 Rotational constants (GHz): 1.6057600 0.6802000 0.5619600 Vibrational harmonic frequencies (cm-1): 38.5435 52.6772 58.8757 99.9452 128.6644 151.3800 200.8607 245.0070 300.9324 312.0873 346.9554 386.5705 487.7775 546.0554 576.6020 652.6750 725.6115 758.5896 817.1813 820.9032 887.7122 914.1700 960.0379 983.9159 986.2167 1034.8887 1068.9903 1076.4748 1156.3194 1186.5584 1262.7969 1269.1551 1308.4135 1325.3504 1372.7020 1391.1218 1399.1512 1425.7725 1467.8451 1503.3550 1505.6976 1749.9625 1762.1443 2981.1960 3058.9172 3104.3578 3160.9219 3162.7734 3176.5073 3247.0460 3879.7542 Zero-point correction (Hartree): 0.142336 isoprene5NO3-4-OH-3-oxy.lhtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97599785 Electronic state : 2-A Cartesian coordinates (Angs): C 1.212658 2.440664 0.002104 C 0.733778 1.207599 0.040920 C 1.566013 0.003506 -0.348589 C -0.656221 0.933018 0.528725 O 2.830540 0.305420 -0.752106 C 1.607637 -1.099926 0.731402 H 1.117720 -0.479523 -1.239890 O 2.366514 -2.190039 0.295337 H 2.231446 2.628989 -0.305103 H 0.598243 3.287752 0.276537 H 2.007389 -0.662908 1.653756 H 0.599342 -1.463079 0.925646 H 3.193011 -1.848331 -0.062422 O -1.268142 0.091066 -0.469993 H -0.659201 0.401406 1.481043 H -1.229538 1.850941 0.636306 N -2.545405 -0.333965 -0.147025 O -3.003709 0.045674 0.893355 O -3.028174 -1.037954 -0.974603 Rotational constants (GHz): 1.6837900 0.6323500 0.5175000 Vibrational harmonic frequencies (cm-1): 40.4950 52.0889 65.6286 115.1977 142.0465 149.4626 214.8195 259.4451 317.0431 351.0356 383.5597 415.8225 482.4633 501.2814 616.5745 636.2482 738.8151 772.2816 821.1556 855.1024 921.8644 951.5817 961.3546 995.8658 1019.1729 1028.1966 1074.8264 1084.8433 1135.8381 1157.1406 1210.3262 1246.9916 1267.0248 1329.6608 1359.9457 1370.7084 1417.0897 1425.3278 1456.4862 1507.8681 1517.9026 1751.4621 1764.9266 2909.7419 3027.5904 3084.3276 3126.3218 3149.0466 3176.7264 3268.3764 3841.7011 Zero-point correction (Hartree): 0.142319 isoprene5NO3-4-OH-3-oxy.lhtttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97027216 Electronic state : 2-A Cartesian coordinates (Angs): C 1.277214 2.438208 0.005614 C 0.774190 1.214387 0.045680 C 1.598864 -0.004977 -0.333726 C -0.635059 0.984772 0.503190 O 2.853252 0.304366 -0.765198 C 1.637183 -1.083463 0.756025 H 1.131200 -0.491502 -1.211628 O 2.122644 -2.264317 0.167467 H 2.305586 2.603668 -0.281472 H 0.672147 3.299637 0.255369 H 2.284600 -0.730118 1.563699 H 0.629964 -1.234826 1.154778 H 2.496795 -2.835868 0.839744 O -1.229347 0.090378 -0.459446 H -0.679840 0.516056 1.486246 H -1.197957 1.915068 0.533800 N -2.517965 -0.302365 -0.147577 O -2.987954 -1.047486 -0.946281 O -2.999982 0.139668 0.857433 Rotational constants (GHz): 1.6356200 0.6509000 0.5227600 Vibrational harmonic frequencies (cm-1): 38.5639 50.1354 62.5819 99.7114 116.4714 141.6951 150.2695 230.3391 261.9336 321.2786 357.6600 387.5677 473.5291 498.9111 616.0910 633.7911 738.8196 771.3819 821.6051 866.6741 915.7938 954.4977 975.9918 995.1615 1029.0648 1033.4819 1075.3536 1102.6226 1136.4657 1145.7540 1229.8353 1256.7468 1263.4145 1303.3489 1344.8647 1366.5104 1418.5636 1432.3883 1457.0020 1509.8364 1514.8049 1749.0911 1762.8546 2927.7249 3039.0717 3080.4306 3092.0588 3146.7149 3176.4660 3268.8737 3908.1309 Zero-point correction (Hartree): 0.141820 isoprene5NO3-4-OH-3-oxy.llmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97185436 Electronic state : 2-A Cartesian coordinates (Angs): C -0.289630 1.440269 0.446429 C -0.397286 0.132694 0.286187 C -1.552170 -0.551905 -0.413912 C 0.645144 -0.836768 0.779035 O -1.944099 -1.684189 0.261608 C -2.728323 0.326445 -0.809854 H -1.133383 -0.971360 -1.353570 O -3.290927 0.873379 0.364851 H -1.063381 2.116678 0.115016 H 0.577257 1.870812 0.930873 H -2.387120 1.110719 -1.493163 H -3.445053 -0.308821 -1.334646 H -4.173284 1.197568 0.175647 O 1.931384 -0.228203 0.931916 H 0.417426 -1.183970 1.785116 H 0.719116 -1.705828 0.128428 N 2.560351 0.059153 -0.269158 O 2.059133 -0.356564 -1.275091 O 3.556953 0.695042 -0.132897 Rotational constants (GHz): 2.5584100 0.5648900 0.5362700 Vibrational harmonic frequencies (cm-1): 23.7927 52.0023 69.7934 107.9007 140.2661 181.6528 200.4158 224.0576 323.1959 337.8726 352.0781 403.7640 476.3997 537.6110 650.9298 687.3119 700.2339 768.4921 817.3037 830.1440 917.1847 929.4818 970.4803 979.1863 1008.2197 1027.1988 1083.3741 1097.6752 1147.0465 1160.1076 1218.3519 1247.1818 1293.7734 1300.2604 1305.5583 1382.6268 1433.6118 1447.2438 1460.6866 1483.4650 1517.1176 1757.6226 1762.5838 2886.7394 3037.5677 3087.6857 3107.7007 3152.3409 3177.8711 3268.5204 3901.6340 Zero-point correction (Hartree): 0.142238 isoprene5NO3-4-OH-3-oxy.llmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97294443 Electronic state : 2-A Cartesian coordinates (Angs): C 0.426498 -0.344175 1.704430 C 0.410534 0.414158 0.620409 C 1.526960 0.463390 -0.399627 C -0.755477 1.314800 0.297661 O 1.862623 1.759886 -0.699208 C 2.768449 -0.381961 -0.104763 H 1.087985 0.101435 -1.356001 O 2.500423 -1.764276 -0.044067 H 1.241106 -1.022020 1.913787 H -0.406143 -0.330554 2.396871 H 3.517989 -0.140073 -0.861681 H 3.170090 -0.100959 0.868713 H 2.220785 -2.078885 -0.907336 O -2.021672 0.673543 0.525892 H -0.805068 2.169580 0.968655 H -0.706822 1.679228 -0.725663 N -2.284196 -0.359330 -0.352446 O -1.509899 -0.533612 -1.254127 O -3.280516 -0.955505 -0.095850 Rotational constants (GHz): 1.8993100 0.6633600 0.6060400 Vibrational harmonic frequencies (cm-1): 24.9572 49.2056 78.4807 114.9386 152.2002 192.0580 238.4835 261.3910 302.5147 307.2628 385.0715 408.5181 449.0618 547.0248 590.2790 683.9345 707.2677 740.2866 812.3017 829.3665 930.5669 955.6575 962.5055 992.9311 1013.5306 1059.4094 1080.2871 1095.5509 1125.9556 1134.6979 1202.4014 1256.4170 1266.0588 1303.7308 1370.0102 1379.9328 1409.4738 1430.3257 1458.1207 1490.9058 1515.2075 1751.7459 1758.7155 2865.8901 3063.9189 3114.2435 3122.7377 3162.4301 3171.5553 3265.1137 3875.9305 Zero-point correction (Hartree): 0.142296 isoprene5NO3-4-OH-3-oxy.llmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97245515 Electronic state : 2-A Cartesian coordinates (Angs): C -1.460866 1.907344 -0.135817 C -0.630414 0.911860 0.135246 C -1.009045 -0.559014 -0.053623 C 0.737387 1.162150 0.694894 O -1.171811 -1.023533 1.234321 C -2.244106 -0.829668 -0.907886 H -0.135446 -1.062161 -0.494817 O -3.426923 -0.418818 -0.264293 H -2.467921 1.731960 -0.486061 H -1.141863 2.933614 -0.002371 H -2.176115 -0.288741 -1.851363 H -2.275426 -1.900447 -1.131396 H -3.406518 -0.774457 0.630751 O 1.757862 0.879128 -0.289344 H 0.873541 2.218085 0.914850 H 0.922737 0.568681 1.585811 N 2.435609 -0.322480 -0.152418 O 3.291320 -0.460429 -0.967118 O 2.099552 -1.066998 0.724514 Rotational constants (GHz): 2.1526300 0.6307500 0.5707900 Vibrational harmonic frequencies (cm-1): 40.7917 50.3963 68.9575 86.6996 152.5264 189.9665 206.7831 231.6913 322.2806 342.2651 389.9709 439.5517 457.1629 547.1937 652.2506 691.2348 710.6059 761.4601 770.1824 815.3680 917.2178 924.7467 971.5256 1014.9997 1023.5873 1036.4859 1051.1769 1069.2350 1140.0409 1172.6348 1238.3828 1261.5766 1316.1560 1356.1013 1368.5687 1393.2566 1415.2161 1427.6981 1459.6296 1484.6326 1514.8824 1740.9744 1760.4970 2992.2416 3045.4084 3119.1726 3121.2549 3169.7012 3177.9697 3265.7659 3839.1602 Zero-point correction (Hartree): 0.142880 isoprene5NO3-4-OH-3-oxy.llmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97331619 Electronic state : 2-A Cartesian coordinates (Angs): C -0.225441 -1.471021 0.065461 C -0.424463 -0.167394 -0.060592 C -1.642740 0.563304 0.475075 C 0.560916 0.742521 -0.742743 O -1.923410 1.696823 -0.244326 C -2.886818 -0.309305 0.668199 H -1.376840 0.966904 1.473790 O -3.331050 -0.871977 -0.541486 H -0.935309 -2.111246 0.571976 H 0.669187 -1.942595 -0.318981 H -2.687201 -1.073849 1.424875 H -3.688907 0.330191 1.029684 H -2.626664 -1.409249 -0.915610 O 1.823522 0.116238 -0.973187 H 0.222453 1.004758 -1.743603 H 0.693238 1.665755 -0.182289 N 2.610402 -0.011149 0.164665 O 2.234816 0.527754 1.165373 O 3.592184 -0.656495 -0.021985 Rotational constants (GHz): 2.6439300 0.5559700 0.5233400 Vibrational harmonic frequencies (cm-1): 31.2398 54.1863 66.1960 101.4513 147.6025 209.8567 220.5766 325.8075 340.7280 368.9748 379.7623 406.3723 478.7297 527.1097 641.2403 676.0361 701.5565 776.2503 818.4009 826.5025 883.8345 923.8196 942.9036 976.5732 990.5372 1031.4162 1036.6002 1091.2546 1121.9566 1155.9594 1196.8149 1256.7922 1277.9141 1302.8639 1372.5961 1380.4427 1418.9328 1432.8448 1455.7830 1473.2704 1512.8067 1745.5387 1766.6897 2898.5914 3047.8012 3109.4319 3141.6208 3152.7816 3173.5791 3254.0467 3858.1331 Zero-point correction (Hartree): 0.142346 isoprene5NO3-4-OH-3-oxy.llmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96862120 Electronic state : 2-A Cartesian coordinates (Angs): C -1.810757 1.723347 -0.665838 C -0.867816 1.061454 -0.014095 C -1.193393 -0.203127 0.759080 C 0.537100 1.584861 0.015135 O -2.488765 -0.267683 1.200605 C -0.923809 -1.488571 -0.048367 H -0.549340 -0.283833 1.649242 O -1.768184 -1.463160 -1.175057 H -2.836239 1.381490 -0.648028 H -1.584266 2.624370 -1.221049 H 0.128260 -1.523133 -0.339896 H -1.144256 -2.337859 0.601837 H -1.553519 -2.198680 -1.752148 O 1.477858 0.731164 -0.686264 H 0.602382 2.518225 -0.537663 H 0.900297 1.737219 1.028943 N 2.158712 -0.186210 0.081302 O 2.914710 -0.853768 -0.551472 O 1.924099 -0.231818 1.258959 Rotational constants (GHz): 1.6892400 0.7846900 0.6888000 Vibrational harmonic frequencies (cm-1): 46.8953 59.8716 76.5179 85.9851 113.3714 135.1591 195.1858 195.7590 290.1846 302.5609 338.2320 387.3993 442.1757 520.7927 601.4368 695.8014 703.1631 757.4382 769.4185 818.3767 910.9292 925.5344 956.5395 999.5396 1014.2935 1023.9539 1034.7871 1047.1471 1111.6275 1166.4570 1246.4278 1255.5914 1270.1211 1319.5179 1367.3989 1397.1197 1415.0305 1434.0225 1454.4693 1487.7646 1507.1060 1746.7700 1750.1950 2975.4580 3060.2211 3107.3708 3114.9551 3169.5367 3172.4995 3264.0725 3897.6054 Zero-point correction (Hartree): 0.141565 isoprene5NO3-4-OH-3-oxy.llmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97325931 Electronic state : 2-A Cartesian coordinates (Angs): C 1.790049 1.986510 0.331169 C 0.900069 1.015222 0.174654 C 1.105200 -0.323849 0.846575 C -0.272227 1.195967 -0.751282 O -0.012743 -0.883406 1.362079 C 1.642080 -1.372456 -0.210235 H 1.909053 -0.257712 1.591350 O 2.900404 -0.991835 -0.679426 H 2.657856 1.851962 0.965004 H 1.680223 2.943555 -0.162956 H 1.751663 -2.324942 0.299869 H 0.899848 -1.469935 -1.004666 H 2.828956 -0.149568 -1.139130 O -1.529496 1.047679 -0.077290 H -0.291805 2.214922 -1.131183 H -0.238393 0.507781 -1.593200 N -2.136695 -0.197671 -0.191401 O -3.082123 -0.308731 0.515586 O -1.679987 -0.981299 -0.974770 Rotational constants (GHz): 1.8481100 0.7914800 0.6800600 Vibrational harmonic frequencies (cm-1): 42.8339 72.1062 91.0099 108.7815 132.7105 202.5220 215.8237 291.1978 312.6351 353.8543 379.5431 428.6079 455.6779 514.5716 581.5676 685.0402 711.4169 721.5172 778.1603 811.2526 854.6944 917.5845 960.8270 990.5496 993.7328 1039.0279 1075.9607 1088.8246 1130.9813 1192.7345 1240.8995 1295.7405 1336.0187 1347.6129 1357.3908 1369.0991 1399.6516 1417.6842 1466.0789 1484.8554 1521.9710 1737.2963 1773.7545 3009.7486 3079.6712 3110.1530 3158.6725 3160.1011 3166.7685 3245.1406 3849.8045 Zero-point correction (Hartree): 0.142759 isoprene5NO3-4-OH-3-oxy.llmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97073855 Electronic state : 2-A Cartesian coordinates (Angs): C 1.608739 2.101763 0.390078 C 0.837900 1.053674 0.143452 C 1.107597 -0.286116 0.787828 C -0.292923 1.163765 -0.838679 O 0.033581 -0.819042 1.455054 C 1.683462 -1.334768 -0.177789 H 1.880825 -0.149495 1.563892 O 2.900242 -0.818653 -0.674269 H 2.456753 2.030376 1.058982 H 1.429942 3.060657 -0.079534 H 1.827165 -2.256503 0.389534 H 0.963601 -1.522113 -0.977451 H 3.251613 -1.416539 -1.336953 O -1.584929 1.016695 -0.215273 H -0.332152 2.168117 -1.252644 H -0.206338 0.446282 -1.651613 N -2.102918 -0.263327 -0.185641 O -3.124475 -0.336431 0.414090 O -1.501874 -1.130995 -0.760110 Rotational constants (GHz): 1.8200700 0.8051500 0.6844500 Vibrational harmonic frequencies (cm-1): 44.2404 75.6066 79.6856 99.3859 132.5136 178.6019 205.7000 217.0914 277.9681 308.4414 396.8264 431.1177 454.1671 530.1552 580.4306 694.9542 711.4009 747.3865 800.5267 814.5543 922.8021 940.4711 968.9301 991.1725 1015.5870 1045.4358 1065.4151 1090.9661 1119.1025 1132.1379 1229.8286 1256.7994 1293.9677 1316.6277 1352.9434 1367.8954 1416.2344 1427.1127 1467.5414 1489.1393 1533.5109 1748.6916 1762.2467 2950.8192 3060.1421 3109.3235 3114.4483 3163.0826 3166.1322 3247.4117 3897.3080 Zero-point correction (Hartree): 0.142258 isoprene5NO3-4-OH-3-oxy.llmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97090455 Electronic state : 2-A Cartesian coordinates (Angs): C -0.028577 -1.012577 -1.375434 C -0.272278 0.020992 -0.585760 C -1.573627 0.253764 0.150813 C 0.740181 1.112882 -0.350931 O -1.978240 1.558345 0.017338 C -2.693206 -0.749784 -0.138774 H -1.339660 0.189082 1.235630 O -3.844083 -0.494398 0.624426 H -0.759927 -1.787754 -1.551220 H 0.927174 -1.117499 -1.872528 H -2.986819 -0.658987 -1.184250 H -2.317252 -1.763011 0.025414 H -3.668823 -0.679947 1.550071 O 2.083466 0.670095 -0.564887 H 0.628842 1.917820 -1.074792 H 0.640399 1.536139 0.646334 N 2.553421 -0.184174 0.421899 O 3.615594 -0.653422 0.164404 O 1.869158 -0.342907 1.392789 Rotational constants (GHz): 2.5887500 0.5226400 0.5107500 Vibrational harmonic frequencies (cm-1): 20.8104 55.6497 69.9774 108.2612 120.0927 172.9996 237.9015 264.3445 318.8230 326.9780 347.1334 393.2740 457.8364 521.5099 592.2495 684.8953 714.7809 743.5395 821.8714 863.7550 916.5143 927.7839 966.2406 981.3226 1021.3649 1025.5823 1080.6836 1115.4960 1119.1230 1145.7785 1200.0628 1260.8528 1280.0914 1300.7893 1378.6072 1381.4228 1405.2841 1433.0703 1458.1945 1479.7945 1511.3237 1753.3584 1764.7551 2878.1302 3056.9996 3110.5254 3124.5725 3155.8281 3178.5331 3264.5346 3878.7573 Zero-point correction (Hartree): 0.142140 isoprene5NO3-4-OH-3-oxy.llmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97392495 Electronic state : 2-A Cartesian coordinates (Angs): C -1.641461 2.139038 -0.541291 C -0.817244 1.262507 0.013670 C -1.302917 -0.112835 0.421052 C 0.610642 1.633557 0.289723 O -2.636600 -0.195765 0.667664 C -1.050348 -1.166047 -0.711915 H -0.752890 -0.503003 1.289203 O -1.324822 -2.460907 -0.278489 H -2.687294 1.901649 -0.682769 H -1.300259 3.120025 -0.844734 H -1.660198 -0.866006 -1.569333 H -0.003546 -1.124979 -1.006131 H -2.228027 -2.485820 0.052000 O 1.556002 0.877146 -0.502110 H 0.799315 2.658983 -0.017335 H 0.864263 1.517752 1.341004 N 2.092483 -0.249465 0.097391 O 1.725091 -0.531300 1.204036 O 2.871481 -0.815382 -0.599985 Rotational constants (GHz): 1.4779500 0.8742800 0.6354100 Vibrational harmonic frequencies (cm-1): 40.9518 64.1881 84.6274 88.8925 116.8275 189.4066 212.4031 284.8318 297.9668 335.7062 362.9296 416.1914 448.7519 510.6127 606.1096 687.8209 692.8288 768.7067 812.8438 822.2812 876.6990 898.4943 927.7656 994.8618 1001.1666 1023.9871 1051.0349 1075.9095 1127.9819 1181.2400 1221.1642 1255.9756 1317.1371 1350.1057 1368.1707 1381.4463 1412.3651 1424.4053 1452.9950 1486.4825 1507.1111 1743.6050 1759.5868 2998.7185 3050.1882 3113.7883 3150.0254 3167.8291 3171.2094 3259.6062 3860.4187 Zero-point correction (Hartree): 0.142286 isoprene5NO3-4-OH-3-oxy.llmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97167691 Electronic state : 2-A Cartesian coordinates (Angs): C -0.018299 -1.012225 -1.326777 C -0.281319 0.018141 -0.539867 C -1.608063 0.258546 0.149062 C 0.723186 1.107182 -0.265722 O -2.002240 1.560547 -0.048454 C -2.711696 -0.744160 -0.150544 H -1.423598 0.218092 1.242218 O -3.756875 -0.478501 0.756998 H -0.749311 -1.780737 -1.530859 H 0.952239 -1.121627 -1.792995 H -3.032145 -0.618243 -1.189041 H -2.326665 -1.758699 -0.018247 H -4.550941 -0.938731 0.480153 O 2.065146 0.699049 -0.540163 H 0.579597 1.951666 -0.936897 H 0.642179 1.468669 0.757630 N 2.587012 -0.185103 0.394615 O 1.946029 -0.391132 1.384600 O 3.645029 -0.626160 0.075620 Rotational constants (GHz): 2.6348800 0.5193500 0.5051600 Vibrational harmonic frequencies (cm-1): 27.2266 52.2590 67.8657 108.1109 119.4650 172.9870 190.8429 248.0708 316.8094 327.9240 352.7329 393.8262 454.7992 506.7057 586.6665 680.2982 706.8781 732.3976 821.2540 858.0163 919.6034 927.8520 971.1758 980.2861 1018.4337 1056.5088 1073.4858 1115.6983 1124.4635 1143.5679 1220.9119 1257.8177 1275.1612 1303.8875 1317.1058 1382.5645 1433.8248 1439.9776 1460.4524 1480.0829 1518.8435 1754.4935 1765.6200 2905.5343 3039.9312 3085.5324 3108.6794 3153.7855 3180.2549 3265.4363 3904.7729 Zero-point correction (Hartree): 0.141955 isoprene5NO3-4-OH-3-oxy.llppmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97191169 Electronic state : 2-A Cartesian coordinates (Angs): C -0.667517 1.797939 0.045904 C -0.465718 0.513544 0.306739 C -1.279047 -0.622301 -0.299917 C 0.635899 0.082654 1.231799 O -1.461452 -1.662353 0.574032 C -2.603526 -0.195387 -0.940579 H -0.673378 -1.080769 -1.106852 O -3.506695 0.332469 0.000678 H -1.453426 2.143446 -0.613841 H -0.023083 2.554835 0.473137 H -2.407607 0.506654 -1.756861 H -3.073827 -1.083096 -1.356969 H -3.090361 1.060446 0.470215 O 1.593609 -0.745483 0.540983 H 1.137790 0.930331 1.687937 H 0.261829 -0.592975 1.996577 N 2.485436 -0.049920 -0.261003 O 2.487250 1.146218 -0.190106 O 3.162721 -0.764366 -0.929338 Rotational constants (GHz): 2.3124300 0.6093900 0.5566900 Vibrational harmonic frequencies (cm-1): 34.3093 42.9054 68.9335 93.3966 163.5424 199.6392 216.3114 280.7293 298.8543 359.2727 408.5230 440.7163 493.1230 537.3617 615.0167 692.1081 709.7330 760.7866 810.5726 823.2202 899.0168 925.8197 963.0468 989.9979 998.2379 1012.7183 1048.3001 1074.5569 1122.7169 1162.0111 1205.1275 1273.7673 1291.8252 1321.4216 1367.1189 1371.9493 1414.7245 1421.1907 1463.4815 1485.9465 1513.5300 1742.9800 1762.2554 2911.4251 3047.5954 3125.9213 3142.0079 3167.6579 3183.1723 3249.4114 3869.3585 Zero-point correction (Hartree): 0.142562 isoprene5NO3-4-OH-3-oxy.llpppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97368314 Electronic state : 2-A Cartesian coordinates (Angs): C -0.747747 -0.148537 1.871077 C -0.534326 -0.578355 0.636436 C -1.513521 -0.372107 -0.509160 C 0.680652 -1.383812 0.284351 O -2.077770 -1.570843 -0.862863 C -2.548394 0.731399 -0.298184 H -0.920078 -0.088492 -1.401449 O -1.949951 2.002617 -0.200741 H -1.644644 0.390127 2.150179 H -0.020866 -0.327991 2.652294 H -3.198959 0.750955 -1.169811 H -3.168562 0.499876 0.573627 H -1.343399 2.014412 0.544769 O 1.491407 -0.716896 -0.702916 H 1.280673 -1.626479 1.156345 H 0.391813 -2.296381 -0.235262 N 2.268640 0.320440 -0.205539 O 2.290265 0.479988 0.981895 O 2.836494 0.923806 -1.057756 Rotational constants (GHz): 1.6719000 0.6999200 0.6499900 Vibrational harmonic frequencies (cm-1): 36.3867 43.2952 70.9659 111.2604 159.3630 185.5485 212.2254 281.0546 339.3481 360.9022 377.7321 437.0624 460.2833 537.8088 583.6531 679.9130 696.8570 748.8430 779.0346 822.1934 924.0448 967.8501 982.4421 998.6094 1007.7003 1067.1593 1072.7008 1112.5527 1129.6128 1149.5496 1222.2893 1249.5144 1282.0272 1317.5494 1363.2669 1369.1987 1410.4848 1414.9146 1461.9349 1487.5472 1525.3049 1749.7173 1766.6162 2909.9207 3046.2425 3111.2878 3140.1235 3166.6042 3172.7010 3249.5565 3865.9901 Zero-point correction (Hartree): 0.142656 isoprene5NO3-4-OH-3-oxy.llpppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97287477 Electronic state : 2-A Cartesian coordinates (Angs): C 0.670629 -0.400690 1.791013 C 0.488921 0.377670 0.736810 C 1.482787 0.494774 -0.407070 C -0.732485 1.234856 0.590321 O 1.868331 1.800113 -0.576917 C 2.685665 -0.438423 -0.354365 H 0.928941 0.264078 -1.340456 O 2.219602 -1.768158 -0.457685 H 1.541663 -1.031732 1.895487 H -0.077371 -0.448926 2.571625 H 3.338613 -0.170456 -1.187432 H 3.233398 -0.273182 0.579499 H 2.963939 -2.360447 -0.580851 O -1.537209 0.804853 -0.529143 H -1.332667 1.246861 1.494850 H -0.467424 2.249884 0.302430 N -2.318129 -0.314789 -0.284409 O -2.391091 -0.710691 0.843374 O -2.844045 -0.736326 -1.265197 Rotational constants (GHz): 1.7349800 0.6719000 0.6295900 Vibrational harmonic frequencies (cm-1): 33.7527 41.1513 70.7175 102.6157 138.9491 192.3022 203.7456 222.0376 288.9648 349.3714 385.4119 439.2365 459.3058 538.6153 581.3754 676.7217 691.3760 743.5137 776.8910 822.0851 925.0482 966.6308 989.2863 996.9631 1002.4586 1056.2141 1074.1455 1116.4824 1124.9014 1170.8493 1216.4183 1248.0231 1278.4357 1294.1047 1321.4157 1371.4218 1415.0941 1443.3076 1463.5885 1489.7072 1531.4716 1755.9041 1763.1643 2899.7240 3034.2594 3089.2715 3120.8221 3176.6284 3179.8149 3265.5568 3897.2277 Zero-point correction (Hartree): 0.142241 isoprene5NO3-4-OH-3-oxy.llpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97167839 Electronic state : 2-A Cartesian coordinates (Angs): C -0.319395 1.795139 -0.949277 C -0.302106 0.907372 0.032720 C -1.435016 -0.064966 0.311417 C 0.838010 0.830992 1.003586 O -1.983326 0.216997 1.539802 C -2.482733 -0.186864 -0.784466 H -0.993653 -1.071019 0.451029 O -3.272736 -1.310096 -0.466624 H -1.150069 1.880605 -1.636710 H 0.516182 2.465931 -1.100470 H -3.079495 0.730166 -0.808595 H -1.986116 -0.312486 -1.751057 H -4.070960 -1.306298 -0.997493 O 1.538555 -0.425714 0.891007 H 1.534438 1.655133 0.883721 H 0.468976 0.796866 2.026835 N 2.410272 -0.506388 -0.184113 O 2.614870 0.491661 -0.814578 O 2.864665 -1.595876 -0.332402 Rotational constants (GHz): 1.9078900 0.5941300 0.5666400 Vibrational harmonic frequencies (cm-1): 37.7106 46.4314 71.3479 99.6364 135.0079 172.2697 179.0961 230.0532 255.1139 338.4278 394.2095 424.6743 475.4058 499.8099 583.2000 671.0539 695.9387 757.6552 822.7296 843.0694 926.1891 938.6202 989.2817 992.2047 1004.4158 1062.1372 1067.1742 1105.8785 1128.8857 1159.1182 1236.9616 1261.9840 1286.2810 1313.7701 1327.4643 1371.4938 1414.9300 1443.3252 1464.1305 1490.0375 1518.9093 1752.5071 1762.7436 2926.1465 3033.6240 3078.5619 3119.2175 3172.6465 3178.6858 3256.6446 3905.2570 Zero-point correction (Hartree): 0.142208 isoprene5NO3-4-OH-3-oxy.llptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97554853 Electronic state : 2-A Cartesian coordinates (Angs): C 0.676881 1.614889 -0.612647 C 0.432596 0.315054 -0.553256 C 1.331956 -0.674531 0.194260 C -0.740817 -0.312052 -1.244051 O 1.974025 -1.362361 -0.814175 C 2.325759 -0.066039 1.178404 H 0.658103 -1.370267 0.717993 O 3.345464 0.645874 0.518469 H 1.555692 2.050908 -0.159097 H -0.016370 2.271913 -1.122530 H 1.817546 0.628518 1.846707 H 2.745939 -0.874858 1.784191 H 3.685640 0.079572 -0.182591 O -1.662877 -0.894442 -0.298754 H -1.262371 0.396202 -1.880643 H -0.432559 -1.178986 -1.825247 N -2.484799 0.020040 0.343485 O -3.126956 -0.468311 1.217995 O -2.469189 1.153340 -0.043466 Rotational constants (GHz): 2.2166600 0.5903800 0.5723800 Vibrational harmonic frequencies (cm-1): 42.0050 44.8561 69.7315 97.7777 157.4637 200.3168 200.4232 238.4268 326.4956 365.2936 397.8337 438.7798 456.3608 553.2272 648.3523 693.2601 711.9619 760.3410 771.9424 822.7538 918.2563 925.6565 969.6245 1002.6979 1022.7104 1027.9656 1066.4338 1072.8208 1143.8351 1180.2965 1237.3071 1262.1992 1310.4963 1354.7235 1369.1325 1396.2299 1414.0799 1427.6874 1458.6746 1488.9227 1515.3829 1742.0493 1763.8122 2980.7236 3044.2627 3117.3474 3120.6833 3169.5910 3177.0379 3264.2744 3839.3643 Zero-point correction (Hartree): 0.143028 isoprene5NO3-4-OH-3-oxy.llptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97542468 Electronic state : 2-A Cartesian coordinates (Angs): C 1.379129 1.453392 1.168992 C 0.815857 1.018250 0.052699 C 1.459930 -0.055790 -0.800073 C -0.469461 1.605140 -0.447219 O 2.806319 -0.116947 -0.670665 C 0.946384 -1.487386 -0.360973 H 1.154726 0.039680 -1.852936 O 1.046514 -1.717859 1.005317 H 2.346504 1.080895 1.476208 H 0.893614 2.196817 1.788061 H -0.076668 -1.579937 -0.736000 H 1.568243 -2.222805 -0.865638 H 0.462700 -1.113719 1.477212 O -1.413925 0.624096 -0.930301 H -0.943436 2.229732 0.306200 H -0.301737 2.189621 -1.352118 N -1.995544 -0.154358 0.050809 O -1.686476 0.065164 1.190976 O -2.743202 -0.972131 -0.379979 Rotational constants (GHz): 1.7210700 0.8676200 0.7572400 Vibrational harmonic frequencies (cm-1): 48.6766 66.8904 78.9045 126.1487 141.1167 214.8164 224.9221 310.1391 337.8521 357.2896 371.5115 388.7639 442.5317 588.3537 608.0442 684.8140 724.3923 739.5434 792.1627 825.4876 882.2247 909.7658 929.6628 979.7568 995.4738 1005.3602 1049.0411 1080.3548 1161.6620 1188.2477 1255.7542 1271.1149 1305.0358 1362.0286 1367.9471 1395.3819 1408.4888 1418.9158 1449.8362 1479.3337 1513.3969 1746.2621 1755.0782 2987.2320 3065.0673 3094.3942 3146.9712 3154.6961 3170.0324 3263.5161 3832.4135 Zero-point correction (Hartree): 0.142834 isoprene5NO3-4-OH-3-oxy.llptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97197959 Electronic state : 2-A Cartesian coordinates (Angs): C 0.672401 1.722577 -0.386486 C 0.442628 0.422462 -0.481735 C 1.305973 -0.648238 0.165065 C -0.718554 -0.110918 -1.265821 O 1.735764 -1.571260 -0.758044 C 2.436220 -0.157490 1.058315 H 0.633220 -1.251668 0.808519 O 3.362040 0.561515 0.266863 H 1.534602 2.114808 0.133189 H -0.005241 2.430904 -0.845668 H 2.025873 0.469817 1.856197 H 2.902413 -1.037004 1.506276 H 4.219724 0.556716 0.694903 O -1.643461 -0.823647 -0.413298 H -1.241820 0.672618 -1.804833 H -0.398884 -0.891288 -1.953070 N -2.478781 -0.013282 0.337784 O -3.104607 -0.617978 1.150949 O -2.493539 1.158585 0.091528 Rotational constants (GHz): 2.2064100 0.6014800 0.5656100 Vibrational harmonic frequencies (cm-1): 36.4073 45.3250 69.0480 95.2552 139.6504 159.4963 198.8904 231.4303 248.8391 333.4478 398.4137 445.7849 460.0993 554.8268 635.2051 693.0041 715.0380 761.1665 804.1597 824.0210 926.7300 934.1054 979.2535 997.4229 1007.4492 1019.6473 1065.8984 1096.2513 1148.6840 1171.2569 1233.6848 1260.2224 1297.8000 1313.0462 1325.9004 1371.2542 1414.4015 1448.3806 1467.4541 1489.3617 1514.4805 1754.1064 1760.1743 2905.4999 3039.4026 3093.6993 3120.8513 3173.2612 3180.4840 3266.3671 3905.3695 Zero-point correction (Hartree): 0.142457 isoprene5NO3-4-OH-3-oxy.llptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97450068 Electronic state : 2-A Cartesian coordinates (Angs): C -1.404143 -1.446258 1.210095 C -0.905706 -0.928405 0.098849 C -1.596862 0.218475 -0.618985 C 0.314072 -1.508293 -0.554329 O -2.934654 0.075275 -0.756996 C -1.440611 1.546908 0.226551 H -1.112710 0.432485 -1.581189 O -0.110610 1.753521 0.594784 H -2.343010 -1.088281 1.614379 H -0.909383 -2.256323 1.729831 H -1.756187 2.379054 -0.395532 H -2.101974 1.463721 1.090839 H 0.106920 1.180253 1.337790 O 1.254928 -0.522998 -1.019898 H 0.815307 -2.224321 0.092017 H 0.038541 -1.995795 -1.490233 N 2.042514 0.042677 -0.035932 O 1.882046 -0.342315 1.092882 O 2.803839 0.851006 -0.450705 Rotational constants (GHz): 1.8196000 0.8371400 0.7285500 Vibrational harmonic frequencies (cm-1): 64.7866 81.3384 92.0138 111.1510 146.1415 191.2481 207.3507 296.3014 312.5365 374.0036 412.9901 446.0120 477.2108 505.1758 607.3043 686.3807 713.1492 732.5797 770.7223 820.0290 840.5343 930.2158 956.6366 985.2062 1004.5669 1013.4634 1087.6242 1093.8244 1135.4932 1188.6329 1248.1513 1256.0356 1310.0227 1358.4774 1364.9996 1393.1882 1404.8594 1413.8232 1453.2931 1479.6930 1509.7726 1747.9171 1765.4834 3007.6134 3071.6354 3092.0245 3156.1931 3162.3954 3164.3554 3249.1060 3836.7724 Zero-point correction (Hartree): 0.142910 isoprene5NO3-4-OH-3-oxy.llptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97286989 Electronic state : 2-A Cartesian coordinates (Angs): C 0.667303 -0.449051 1.780735 C 0.483116 0.357012 0.747151 C 1.468921 0.500748 -0.399427 C -0.736507 1.221122 0.630150 O 1.843055 1.809720 -0.570090 C 2.693260 -0.419560 -0.362121 H 0.914673 0.284809 -1.337993 O 2.362277 -1.788910 -0.390184 H 1.534677 -1.088347 1.864805 H -0.075150 -0.509424 2.565959 H 3.344869 -0.134791 -1.190787 H 3.239535 -0.248357 0.565378 H 2.032649 -2.025642 -1.260284 O -1.541009 0.822528 -0.502737 H -1.336982 1.207102 1.534335 H -0.471559 2.243927 0.370947 N -2.313833 -0.309267 -0.293031 O -2.812860 -0.721551 -1.292603 O -2.406768 -0.725043 0.825605 Rotational constants (GHz): 1.7263500 0.6689400 0.6270800 Vibrational harmonic frequencies (cm-1): 31.6551 40.5901 69.4908 101.5912 144.8777 192.6273 203.9354 236.8408 286.4101 357.9031 388.8184 433.1681 447.3498 549.9775 582.9917 679.0740 691.7791 742.1203 785.3835 823.1202 925.5674 962.3667 970.1119 998.2406 1005.3917 1056.3343 1086.5263 1088.3567 1110.3146 1134.1184 1209.7192 1255.2816 1280.7795 1314.6052 1369.7953 1373.3296 1404.0083 1415.1153 1463.8259 1490.9018 1517.4033 1753.8052 1761.8546 2880.5578 3065.9857 3120.6431 3122.2811 3174.7604 3180.4740 3263.9374 3881.5253 Zero-point correction (Hartree): 0.142221 isoprene5NO3-4-OH-3-oxy.llptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97246195 Electronic state : 2-A Cartesian coordinates (Angs): C 0.813575 2.235783 0.531382 C 0.631511 0.993948 0.117188 C 1.203232 -0.201117 0.845033 C -0.154070 0.682987 -1.121160 O 0.245312 -0.918308 1.524740 C 2.010026 -1.146945 -0.049317 H 1.875771 0.169413 1.637714 O 2.950177 -0.362989 -0.755573 H 1.433385 2.457680 1.390177 H 0.349397 3.072679 0.025516 H 2.488779 -1.892531 0.588153 H 1.322515 -1.661272 -0.727252 H 3.494819 -0.933690 -1.301549 O -1.007088 -0.463128 -0.953717 H -0.732440 1.538722 -1.459947 H 0.511032 0.351444 -1.919266 N -2.116588 -0.242843 -0.142674 O -2.333612 0.882916 0.198463 O -2.723887 -1.237301 0.089390 Rotational constants (GHz): 1.8179500 0.7993900 0.7159700 Vibrational harmonic frequencies (cm-1): 47.3686 57.4102 78.3904 106.1886 116.4750 184.4614 203.7691 273.9175 294.8683 349.8907 371.1702 421.5506 455.0652 535.8067 579.5031 685.6459 719.0428 754.4328 798.1738 820.9487 919.5054 953.2055 971.4779 981.1178 1014.3949 1050.0028 1081.4580 1100.5765 1125.1479 1149.7618 1210.7961 1261.9730 1279.3371 1293.2180 1339.4561 1362.4491 1409.8649 1437.2381 1464.3919 1484.3349 1534.6352 1757.4448 1773.0139 2956.9527 3049.1050 3095.1722 3097.8077 3157.4778 3164.7712 3249.2814 3893.0297 Zero-point correction (Hartree): 0.142323 isoprene5NO3-4-OH-3-oxy.llpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97103755 Electronic state : 2-A Cartesian coordinates (Angs): C -0.322830 1.855984 -0.850520 C -0.298283 0.913328 0.079170 C -1.416217 -0.091497 0.297912 C 0.843811 0.792773 1.043440 O -1.941179 0.042849 1.558895 C -2.493009 -0.122329 -0.789161 H -0.951141 -1.098290 0.335791 O -3.434303 -1.142351 -0.573384 H -1.152063 1.974222 -1.534339 H 0.505299 2.544270 -0.958087 H -3.048545 0.815010 -0.765107 H -2.013135 -0.211951 -1.768080 H -3.016540 -1.999507 -0.686851 O 1.538933 -0.461014 0.871888 H 1.542795 1.619021 0.958686 H 0.477927 0.713321 2.065267 N 2.402409 -0.498479 -0.212718 O 2.834973 -1.587055 -0.423527 O 2.621290 0.528034 -0.789284 Rotational constants (GHz): 1.9157700 0.5904400 0.5650400 Vibrational harmonic frequencies (cm-1): 37.6871 44.7320 69.4871 98.2692 130.8684 176.3422 210.0020 248.2188 263.4258 337.0409 397.0833 424.6833 468.1217 503.5029 585.9761 681.8542 695.8213 756.5979 823.0584 849.5585 925.5659 931.3036 983.0477 991.9732 1003.8736 1036.7849 1067.8837 1104.6125 1133.1206 1145.0554 1211.4502 1278.9836 1291.9094 1316.3742 1369.1428 1376.6311 1407.4736 1415.2491 1465.4567 1488.3330 1508.4135 1751.7001 1762.9146 2900.0928 3049.3437 3119.1327 3120.1165 3174.7891 3179.2097 3259.2373 3878.2248 Zero-point correction (Hartree): 0.142271 isoprene5NO3-4-OH-3-oxy.llpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97658845 Electronic state : 2-A Cartesian coordinates (Angs): C -0.311383 2.003031 -0.390016 C -0.297418 0.856483 0.272555 C -1.398550 -0.179267 0.179511 C 0.829363 0.498275 1.195744 O -1.888189 -0.517509 1.416152 C -2.545780 0.131232 -0.786950 H -0.950594 -1.135269 -0.163764 O -3.459484 -0.931589 -0.816740 H -1.127135 2.285888 -1.041109 H 0.513485 2.698199 -0.304494 H -3.026937 1.065349 -0.477829 H -2.158054 0.258744 -1.796310 H -3.687661 -1.147702 0.093625 O 1.540576 -0.665400 0.724371 H 1.520073 1.323939 1.336405 H 0.449520 0.158886 2.157169 N 2.430425 -0.418479 -0.310995 O 2.890986 -1.413165 -0.773216 O 2.640729 0.723013 -0.607041 Rotational constants (GHz): 1.9953700 0.5842400 0.5584000 Vibrational harmonic frequencies (cm-1): 36.3099 45.1298 69.4740 98.5591 149.0762 175.8700 237.4934 266.6836 334.5213 398.3582 423.5592 428.8423 473.0745 510.2020 589.4128 689.2048 696.4106 757.6323 822.2991 843.5967 924.5929 932.8563 982.4019 993.2322 1005.0576 1044.3499 1069.5509 1109.0753 1128.0190 1166.2727 1196.0877 1261.9386 1286.9935 1322.3663 1363.1722 1371.2699 1412.7977 1419.3564 1464.2716 1487.7793 1519.5688 1751.3655 1763.8432 2893.1182 3037.1623 3119.3003 3131.1620 3174.8789 3178.3278 3259.1774 3842.4918 Zero-point correction (Hartree): 0.142744 isoprene5NO3-4-OH-3-oxy.lltmpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97244413 Electronic state : 2-A Cartesian coordinates (Angs): C -1.417974 1.905791 -0.197764 C -0.743522 0.823451 0.155235 C -1.380215 -0.543567 0.342320 C 0.725338 0.883130 0.444516 O -0.981809 -1.116121 1.520771 C -2.894151 -0.613220 0.171719 H -0.938650 -1.211878 -0.425984 O -3.204608 -0.345516 -1.181537 H -2.480189 1.878131 -0.392747 H -0.913065 2.855158 -0.320249 H -3.202795 -1.617890 0.466560 H -3.370114 0.108612 0.843706 H -4.131778 -0.534255 -1.339353 O 1.338790 -0.061216 -0.459449 H 1.128497 1.876408 0.261649 H 0.943885 0.576340 1.465319 N 2.693566 -0.232362 -0.262793 O 3.219788 0.441751 0.577369 O 3.174386 -1.048597 -0.984092 Rotational constants (GHz): 2.2240900 0.5374800 0.5167600 Vibrational harmonic frequencies (cm-1): 32.1766 56.1240 57.9710 126.8291 147.4810 156.5928 208.1171 234.0672 260.2073 322.8410 354.4433 420.1616 451.8772 551.0004 591.7062 636.7048 732.3286 758.9080 796.4644 822.3687 958.2197 984.8019 986.5405 995.7443 1020.9139 1067.5651 1070.1590 1111.7981 1122.5466 1166.1530 1205.9927 1249.7641 1269.8115 1285.5622 1312.8758 1369.6481 1425.1964 1444.8487 1471.0832 1504.9239 1530.4944 1755.1971 1759.0965 2895.4938 3037.4766 3095.1315 3104.5889 3162.2959 3176.7262 3266.7940 3895.5915 Zero-point correction (Hartree): 0.142206 isoprene5NO3-4-OH-3-oxy.lltpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97476429 Electronic state : 2-A Cartesian coordinates (Angs): C -1.335964 1.834486 -0.439909 C -0.692948 0.742917 -0.056628 C -1.343469 -0.639393 -0.019894 C 0.723365 0.794438 0.425991 O -1.400624 -1.000617 1.311296 C -2.706615 -0.759388 -0.690642 H -0.631088 -1.328088 -0.503489 O -3.703286 -0.060492 0.018423 H -2.380334 1.813236 -0.716090 H -0.824516 2.788157 -0.470402 H -2.672325 -0.347214 -1.698539 H -2.955648 -1.821998 -0.766707 H -3.678361 -0.362802 0.932154 O 1.477182 -0.051687 -0.469851 H 1.120112 1.806249 0.388484 H 0.814267 0.400371 1.436737 N 2.803025 -0.210307 -0.116058 O 3.194289 0.392682 0.842861 O 3.397500 -0.944152 -0.840635 Rotational constants (GHz): 2.6396300 0.5074700 0.4840800 Vibrational harmonic frequencies (cm-1): 23.7691 54.6949 59.8452 114.6305 145.7276 155.3920 175.8621 244.6093 252.6874 338.1784 362.9955 412.9855 471.5402 523.0309 623.3154 709.1967 728.4904 763.9611 781.6220 822.0375 916.3758 956.8382 986.8833 1005.2957 1011.8756 1033.7422 1066.1886 1074.6128 1130.0477 1161.0628 1236.3647 1257.4311 1289.2244 1353.3497 1372.0354 1388.0523 1422.7800 1426.6365 1467.3987 1506.3935 1513.1584 1750.0569 1760.2745 2968.3112 3049.3150 3102.8807 3124.2805 3161.3878 3174.2097 3268.1547 3848.5768 Zero-point correction (Hartree): 0.142494 isoprene5NO3-4-OH-3-oxy.lltppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97260876 Electronic state : 2-A Cartesian coordinates (Angs): C -1.400102 1.600245 -1.074094 C -0.755013 0.825405 -0.214249 C -1.439241 -0.210283 0.665344 C 0.715385 0.986911 0.020947 O -1.349324 0.152320 1.983198 C -2.862737 -0.586659 0.254347 H -0.838572 -1.140240 0.609422 O -2.900335 -1.239181 -0.993037 H -2.472084 1.541804 -1.213633 H -0.872884 2.339938 -1.662018 H -3.246474 -1.287050 0.992766 H -3.502970 0.301187 0.273301 H -2.490373 -0.681338 -1.659472 O 1.309509 -0.273061 -0.353573 H 1.139055 1.784799 -0.584368 H 0.920354 1.175171 1.074264 N 2.666675 -0.355017 -0.096653 O 3.200526 0.617498 0.356148 O 3.133058 -1.412934 -0.376170 Rotational constants (GHz): 2.0003000 0.5473200 0.5329100 Vibrational harmonic frequencies (cm-1): 33.3383 52.7281 59.3490 132.2885 146.4906 163.8792 213.0461 253.1618 283.7230 328.6509 356.1907 421.5134 453.5332 544.5474 591.1776 646.2171 745.0832 758.3706 796.6008 821.1274 951.2385 977.9836 990.3912 1000.1874 1022.0517 1066.1736 1074.1973 1109.0363 1127.8679 1150.8182 1208.0808 1253.1926 1261.6752 1304.8688 1359.1086 1368.7173 1410.5602 1422.5312 1467.3328 1508.8439 1526.6728 1747.8063 1763.8071 2911.0611 3045.9497 3097.5790 3139.5131 3157.3508 3168.0559 3249.3008 3871.3924 Zero-point correction (Hartree): 0.142418 isoprene5NO3-4-OH-3-oxy.lltptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97043775 Electronic state : 2-A Cartesian coordinates (Angs): C -1.095490 2.196454 -0.495570 C -0.604590 1.049905 -0.049958 C -1.430835 -0.209321 0.147330 C 0.829266 0.935942 0.368876 O -1.334238 -0.660853 1.437350 C -2.880539 -0.124245 -0.341156 H -0.936322 -1.019129 -0.427547 O -3.557891 -1.346355 -0.207621 H -2.137800 2.317910 -0.754840 H -0.460331 3.065316 -0.608396 H -3.421631 0.594300 0.274243 H -2.888682 0.233229 -1.374870 H -3.167612 -2.000975 -0.791871 O 1.396182 -0.095086 -0.468316 H 1.369647 1.867103 0.216199 H 0.910960 0.625286 1.408988 N 2.699064 -0.428577 -0.150852 O 3.229104 0.192361 0.725932 O 3.133273 -1.311994 -0.820229 Rotational constants (GHz): 2.0889900 0.5342500 0.4810600 Vibrational harmonic frequencies (cm-1): 33.1722 51.4482 53.9492 127.4808 138.7122 148.5937 214.6935 249.4019 267.4266 298.0721 352.9315 398.6596 483.6597 500.6537 597.6023 645.7214 735.1426 770.4781 821.9851 852.9299 939.9482 956.8765 989.5961 995.4865 1007.0349 1049.0134 1068.4449 1104.2260 1113.9088 1147.5348 1215.2554 1264.7753 1279.5798 1305.3295 1367.1602 1374.8244 1406.8633 1425.0623 1472.0107 1505.6459 1510.8497 1752.4748 1762.3472 2899.9667 3049.5349 3102.7744 3120.8460 3161.7252 3175.8635 3259.6651 3876.7339 Zero-point correction (Hartree): 0.142167 isoprene5NO3-4-OH-3-oxy.llttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97368123 Electronic state : 2-A Cartesian coordinates (Angs): C -1.475224 1.745689 -0.942935 C -0.795687 0.989185 -0.097214 C -1.471085 0.002354 0.832228 C 0.688702 1.114294 0.038598 O -2.731321 0.345124 1.183187 C -1.661189 -1.407304 0.134094 H -0.838206 -0.206239 1.707989 O -2.413691 -1.331542 -1.034830 H -2.554453 1.701147 -0.978547 H -0.972859 2.435644 -1.607642 H -0.666897 -1.757893 -0.130282 H -2.106352 -2.071769 0.876318 H -3.317885 -1.091198 -0.815318 O 1.235431 -0.205743 -0.179133 H 1.103667 1.805367 -0.691160 H 0.970731 1.437304 1.041930 N 2.603123 -0.289388 0.002402 O 3.186888 0.722530 0.269545 O 3.028603 -1.391864 -0.139859 Rotational constants (GHz): 2.0083200 0.6048500 0.5335600 Vibrational harmonic frequencies (cm-1): 42.8867 52.1675 64.5461 126.4568 135.9220 155.0314 218.4443 246.5112 278.6517 324.2317 367.6264 398.9159 437.0798 583.7862 619.7664 684.6537 715.2183 769.0873 785.0571 821.8739 870.7800 917.4002 953.6539 990.1701 995.1001 1019.0593 1041.0311 1068.0344 1141.2155 1208.3403 1233.5014 1263.1264 1286.7261 1362.2433 1375.1697 1390.6745 1416.0838 1421.9330 1456.8994 1501.6659 1506.2553 1755.4555 1761.2586 2987.1344 3075.2363 3080.9917 3150.5594 3160.9803 3176.1081 3266.9199 3871.5171 Zero-point correction (Hartree): 0.142461 isoprene5NO3-4-OH-3-oxy.llttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97183304 Electronic state : 2-A Cartesian coordinates (Angs): C -1.389728 1.893085 -0.484959 C -0.757258 0.774527 -0.157621 C -1.339971 -0.621381 -0.330488 C 0.622161 0.817979 0.427166 O -0.911287 -1.488911 0.639588 C -2.862550 -0.667353 -0.491117 H -0.909796 -1.051423 -1.256233 O -3.536347 -0.197276 0.651249 H -2.394319 1.895053 -0.888074 H -0.911525 2.856664 -0.369468 H -3.154625 -0.118158 -1.391565 H -3.151944 -1.708168 -0.615854 H -3.235103 0.692104 0.856630 O 1.439153 0.051579 -0.480392 H 1.002575 1.834845 0.491473 H 0.650047 0.346593 1.407218 N 2.732126 -0.154985 -0.038091 O 3.379384 -0.824656 -0.778668 O 3.047082 0.353794 1.000052 Rotational constants (GHz): 2.5615300 0.5403200 0.4990100 Vibrational harmonic frequencies (cm-1): 37.0100 51.7739 59.7029 136.9587 149.8847 161.3122 214.4730 263.6929 303.1283 326.4023 384.7832 428.3410 491.6506 539.1214 611.7638 689.8300 735.9124 778.3046 815.2727 821.0585 901.3586 953.3646 985.4408 988.0353 998.4824 1024.5585 1061.3183 1076.3692 1124.4236 1159.7867 1203.6234 1265.1242 1275.8075 1316.4791 1366.7854 1371.5789 1419.0698 1425.4837 1470.5564 1503.4219 1515.1586 1746.6131 1762.8992 2917.6176 3047.3220 3106.8287 3142.8129 3164.8798 3169.4383 3250.3025 3866.2073 Zero-point correction (Hartree): 0.142571 isoprene5NO3-4-OH-3-oxy.llttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97171483 Electronic state : 2-A Cartesian coordinates (Angs): C -1.372161 1.874647 -0.399656 C -0.724058 0.767980 -0.072359 C -1.327476 -0.625057 -0.139238 C 0.684633 0.818014 0.433267 O -1.109425 -1.327159 1.020377 C -2.774475 -0.709316 -0.602489 H -0.725167 -1.193658 -0.876629 O -3.589786 -0.023852 0.327512 H -2.412139 1.862248 -0.691461 H -0.877413 2.836330 -0.356244 H -2.864866 -0.276441 -1.604033 H -3.036699 -1.767686 -0.652323 H -4.488668 -0.351535 0.267074 O 1.454560 -0.005263 -0.471423 H 1.078514 1.831476 0.425552 H 0.760767 0.397293 1.433999 N 2.771201 -0.178993 -0.098153 O 3.376755 -0.897225 -0.830346 O 3.148957 0.398163 0.881879 Rotational constants (GHz): 2.6207600 0.5247600 0.4887200 Vibrational harmonic frequencies (cm-1): 31.5948 57.7879 59.7425 115.6643 139.0203 147.6049 161.0096 220.6813 257.0794 284.6219 359.8038 426.5771 477.2460 548.9483 621.3433 693.7538 737.4092 777.0078 810.0696 822.8508 936.9019 960.7010 988.2221 997.8951 1007.9421 1036.5274 1067.7894 1096.3016 1150.3130 1169.2108 1233.0483 1257.7276 1275.0183 1309.2747 1322.8690 1369.6497 1424.3415 1446.8716 1471.8533 1504.0988 1514.3939 1756.1284 1758.6953 2909.1645 3037.7607 3094.6725 3105.4605 3163.9612 3177.0893 3268.6338 3904.8331 Zero-point correction (Hartree): 0.142311 isoprene5NO3-4-OH-3-oxy.llttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97355987 Electronic state : 2-A Cartesian coordinates (Angs): C 1.392385 -1.933531 -0.819319 C 1.031148 -0.964304 0.008425 C 2.019788 0.087884 0.476986 C -0.370371 -0.912174 0.546573 O 3.308129 -0.209472 0.215274 C 1.793068 1.487444 -0.230946 H 1.868737 0.314211 1.543619 O 0.562323 2.041287 0.121953 H 2.403725 -1.989985 -1.197389 H 0.686952 -2.692782 -1.131255 H 2.577136 2.151849 0.121247 H 1.894158 1.333966 -1.306339 H -0.132709 1.654148 -0.419279 O -1.154847 -0.146770 -0.405168 H -0.803327 -1.906093 0.623153 H -0.424137 -0.414035 1.513959 N -2.485883 0.016986 -0.042356 O -2.860642 -0.547377 0.943382 O -3.088144 0.717070 -0.793133 Rotational constants (GHz): 2.0179600 0.6564500 0.5523100 Vibrational harmonic frequencies (cm-1): 37.2533 41.4599 56.3673 113.2015 144.1886 198.4874 212.9356 248.1154 306.9634 342.0027 377.4127 437.6218 458.1545 526.7699 609.6844 651.6943 706.3012 770.2167 779.5948 819.0306 849.6343 942.5738 985.6768 1007.3969 1014.6830 1020.4680 1055.5994 1081.3690 1136.1982 1192.6670 1238.5136 1247.2991 1292.4288 1361.2855 1369.0694 1393.8747 1414.2992 1430.4733 1446.9481 1508.8645 1511.2355 1741.3479 1767.2412 2977.5301 3077.7545 3099.2145 3160.0411 3160.4836 3171.5740 3263.7202 3849.1372 Zero-point correction (Hartree): 0.142627 isoprene5NO3-4-OH-3-oxy.llttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97259121 Electronic state : 2-A Cartesian coordinates (Angs): C -1.413500 1.900859 -0.232709 C -0.743129 0.824483 0.147176 C -1.381503 -0.536773 0.362824 C 0.724423 0.886929 0.442101 O -1.016676 -1.078123 1.567407 C -2.899490 -0.614446 0.160327 H -0.913806 -1.235313 -0.363452 O -3.303191 -0.309469 -1.155403 H -2.474355 1.873432 -0.435902 H -0.905416 2.847100 -0.366978 H -3.220026 -1.611414 0.469203 H -3.385070 0.111829 0.811892 H -3.033535 -1.014870 -1.748295 O 1.338405 -0.063688 -0.456776 H 1.129917 1.878365 0.255006 H 0.939942 0.584207 1.464880 N 2.693372 -0.236398 -0.259065 O 3.171891 -1.058117 -0.976021 O 3.220564 0.441290 0.576891 Rotational constants (GHz): 2.2077400 0.5339400 0.5151800 Vibrational harmonic frequencies (cm-1): 31.3176 56.1519 58.5925 129.5744 146.9295 159.6156 206.5570 244.6411 263.3786 323.3368 363.4992 417.9445 437.7796 560.3660 592.0884 639.5437 733.1188 760.0896 803.2701 822.2550 956.7005 963.3139 988.3940 999.7354 1021.2112 1063.8516 1084.3081 1091.4054 1100.3823 1132.4031 1210.9695 1255.4238 1266.6186 1303.9593 1368.1131 1375.2873 1406.7722 1425.4896 1471.1988 1505.5732 1516.9857 1753.7114 1759.5233 2885.7942 3069.7144 3104.4784 3125.6922 3162.8304 3174.9922 3264.9232 3880.6761 Zero-point correction (Hartree): 0.142250 isoprene5NO3-4-OH-3-oxy.llttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97376363 Electronic state : 2-A Cartesian coordinates (Angs): C -2.074739 1.900636 -0.327560 C -1.290018 0.927687 0.108882 C -1.794833 -0.498324 0.272704 C 0.131846 1.201260 0.495110 O -3.070227 -0.675634 -0.173766 C -0.864173 -1.602537 -0.259464 H -1.871735 -0.709287 1.360489 O 0.223091 -1.726912 0.641137 H -3.105619 1.712269 -0.590893 H -1.698805 2.910570 -0.425210 H -1.451594 -2.521335 -0.298826 H -0.519163 -1.345853 -1.263160 H 0.896432 -2.288211 0.247470 O 0.947680 0.661704 -0.571462 H 0.328453 2.268035 0.578469 H 0.403060 0.701675 1.421681 N 2.178271 0.196122 -0.172856 O 2.601508 0.559119 0.885524 O 2.688271 -0.527408 -0.976191 Rotational constants (GHz): 1.9365800 0.7797000 0.6293700 Vibrational harmonic frequencies (cm-1): 52.3295 62.2594 69.0828 124.4591 179.6323 218.9801 232.6586 278.0364 299.5635 323.4475 352.7836 380.4314 449.4456 554.7811 605.3694 664.5605 729.0801 778.1823 792.4471 824.1487 949.2200 960.2715 974.9664 1005.0095 1039.8349 1057.7521 1063.9707 1078.1285 1124.6709 1128.9496 1220.2433 1249.8688 1263.3438 1286.9283 1340.9378 1374.8011 1430.3088 1436.6890 1451.4692 1502.3605 1525.9221 1747.4198 1750.0653 2883.5721 3059.7635 3107.9502 3111.5689 3168.1257 3176.3756 3268.3376 3873.8980 Zero-point correction (Hartree): 0.142578 isoprene5NO3-4-OH-3-oxy.lltttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97620830 Electronic state : 2-A Cartesian coordinates (Angs): C -1.101268 2.237111 -0.370083 C -0.609235 1.060223 -0.014009 C -1.428338 -0.213177 0.023312 C 0.816283 0.916810 0.423892 O -1.250935 -0.906985 1.191458 C -2.920397 -0.069434 -0.298794 H -1.012382 -0.914270 -0.729926 O -3.546774 -1.322542 -0.273959 H -2.139031 2.370436 -0.642053 H -0.472418 3.117318 -0.395719 H -3.372557 0.622738 0.419863 H -3.047303 0.338780 -1.300077 H -3.296036 -1.760043 0.546695 O 1.401730 -0.049153 -0.473782 H 1.356003 1.858077 0.350503 H 0.879720 0.531892 1.440040 N 2.697914 -0.405060 -0.152420 O 3.150929 -1.231967 -0.878308 O 3.204592 0.145809 0.783555 Rotational constants (GHz): 2.1403200 0.5397400 0.4804700 Vibrational harmonic frequencies (cm-1): 36.0700 52.8531 53.9718 133.0997 147.5169 154.5012 219.1890 259.7882 300.8284 350.2756 393.2758 423.7980 496.5085 509.0376 602.5282 646.7245 740.5853 770.5386 821.5446 848.0133 939.2770 957.1188 988.8762 993.6696 1010.8270 1057.5825 1071.4692 1107.0317 1130.6185 1161.9687 1197.2400 1259.1378 1268.5813 1316.4076 1360.7970 1370.5247 1417.3299 1426.9301 1471.9747 1504.6752 1519.3207 1751.8565 1762.1797 2895.0643 3036.7006 3103.8198 3129.8262 3161.6820 3175.6328 3259.5830 3840.8490 Zero-point correction (Hartree): 0.142634 isoprene5NO3-4-OH-3-oxy.lltttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97092406 Electronic state : 2-A Cartesian coordinates (Angs): C -1.085837 2.181185 -0.538234 C -0.602362 1.043772 -0.063016 C -1.442674 -0.198060 0.177583 C 0.830726 0.929669 0.357213 O -1.389714 -0.549678 1.502872 C -2.867411 -0.142199 -0.356542 H -0.945548 -1.048442 -0.328630 O -3.379034 -1.452932 -0.285587 H -2.128482 2.301515 -0.797757 H -0.444941 3.041677 -0.679019 H -3.449700 0.552245 0.256866 H -2.854627 0.220650 -1.388302 H -4.332709 -1.435103 -0.380905 O 1.396912 -0.110982 -0.467695 H 1.372985 1.858078 0.194427 H 0.910713 0.631420 1.401121 N 2.700908 -0.436840 -0.148463 O 3.139428 -1.322428 -0.811710 O 3.228822 0.192224 0.724547 Rotational constants (GHz): 2.0582100 0.5371600 0.4851700 Vibrational harmonic frequencies (cm-1): 31.2691 52.2321 53.9260 127.3329 142.1870 150.5075 178.6321 218.0774 258.7614 281.9017 356.5530 400.0262 491.1212 496.6597 595.3682 640.0676 733.1931 770.7742 822.0428 847.8083 945.4182 960.8913 988.5146 997.1582 1023.1815 1063.3623 1072.1965 1101.3300 1128.3602 1157.3855 1235.6540 1258.7575 1267.7878 1307.5457 1318.2207 1370.8134 1424.3938 1438.7497 1471.6290 1505.9977 1519.2045 1753.4623 1761.5987 2924.8109 3034.3150 3079.3113 3102.2732 3160.9984 3174.2257 3257.4389 3905.7444 Zero-point correction (Hartree): 0.142065 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------- TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpp 5.935e+42 0.00 0.00 5.935e+42 31.8 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpp 4.275e+42 0.02 0.02 4.104e+42 22 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpp 8.677e+42 0.85 0.85 2.074e+42 11.1 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttpp 7.268e+42 1.07 1.07 1.193e+42 6.39 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmppt 5.185e+42 1.16 1.16 7.343e+41 3.93 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmp 2.139e+43 2.00 2.00 7.329e+41 3.92 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptpt 2.620e+42 0.86 0.86 6.148e+41 3.29 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttm 9.737e+42 1.88 1.88 4.095e+41 2.19 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmt 1.604e+43 2.39 2.39 2.824e+41 1.51 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmp 8.919e+42 2.13 2.13 2.464e+41 1.32 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttm 9.640e+42 2.18 2.18 2.409e+41 1.29 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmmmm 1.316e+43 2.49 2.49 1.964e+41 1.05 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mppmtm 1.565e+43 2.65 2.65 1.768e+41 0.946 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttm 1.696e+43 2.79 2.79 1.529e+41 0.818 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttm 1.298e+43 2.71 2.71 1.337e+41 0.716 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmm 7.347e+42 2.39 2.39 1.295e+41 0.694 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmp 1.716e+43 2.96 2.96 1.159e+41 0.621 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmt 1.384e+43 2.93 2.93 9.763e+40 0.523 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmt 1.751e+43 3.12 3.12 9.041e+40 0.484 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptm 9.776e+42 2.80 2.80 8.572e+40 0.459 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmp 1.217e+43 2.97 2.97 8.030e+40 0.43 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmt 2.985e+43 3.62 3.62 6.617e+40 0.354 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmp 9.884e+42 3.00 3.00 6.249e+40 0.335 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmm 2.245e+43 3.53 3.53 5.815e+40 0.311 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmt 1.334e+43 3.23 3.23 5.743e+40 0.308 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpptmt 1.828e+43 3.41 3.41 5.739e+40 0.307 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmttt 1.299e+43 3.29 3.29 5.015e+40 0.269 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtpt 2.186e+42 2.27 2.27 4.731e+40 0.253 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmm 1.889e+43 3.56 3.56 4.634e+40 0.248 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttm 4.796e+42 2.76 2.76 4.500e+40 0.241 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmt 6.906e+42 3.00 3.00 4.323e+40 0.232 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpt 3.999e+43 4.09 4.09 3.971e+40 0.213 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttp 1.281e+43 3.56 3.56 3.143e+40 0.168 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttt 1.157e+43 3.52 3.52 3.035e+40 0.163 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpt 1.088e+43 3.49 3.49 3.015e+40 0.161 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmm 1.493e+43 3.73 3.73 2.744e+40 0.147 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmp 4.748e+42 3.08 3.08 2.635e+40 0.141 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmm 6.285e+42 3.37 3.37 2.115e+40 0.113 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpt 9.867e+42 3.64 3.64 2.101e+40 0.113 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttp 1.001e+43 3.70 3.70 1.953e+40 0.105 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttptt 1.956e+43 4.19 4.19 1.659e+40 0.0888 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttt 1.451e+43 4.29 4.29 1.038e+40 0.0556 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttp 1.897e+43 4.46 4.46 1.018e+40 0.0545 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptt 1.251e+43 4.40 4.40 7.425e+39 0.0398 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttp 1.445e+43 4.84 4.84 4.098e+39 0.0219 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttt 6.689e+42 4.40 4.40 3.963e+39 0.0212 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttm 5.044e+42 4.39 4.39 3.057e+39 0.0164 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptp 1.243e+43 5.00 5.00 2.654e+39 0.0142 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmt 6.149e+42 4.59 4.59 2.650e+39 0.0142 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttp 6.353e+42 4.67 4.67 2.404e+39 0.0129 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmmmp 4.589e+42 4.55 4.55 2.130e+39 0.0114 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmm 6.594e+42 4.77 4.77 2.082e+39 0.0111 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttt 5.978e+42 5.95 5.95 2.570e+38 0.00138 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttp 4.642e+42 6.20 6.20 1.307e+38 0.0007 Total 1.868e+43 100 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96178360 Electronic state : 2-A Cartesian coordinates (Angs): C 2.303351 1.091829 -0.189463 C 1.456913 -0.049782 -0.710613 C 0.635913 -0.833182 0.273137 O 2.028545 -1.294102 -0.780380 C 0.978050 -0.959999 1.590720 C -0.608858 -1.474135 -0.270295 O -1.494751 -0.527652 -0.890248 N -2.144071 0.318456 -0.005488 O -2.833781 1.119814 -0.545598 O -1.946567 0.150131 1.166766 O 1.492013 2.176020 0.205132 H 2.951516 0.739534 0.616983 H 2.944615 1.454905 -0.991500 H 0.872219 0.244765 -1.587151 H 0.943775 1.902574 0.946941 H 1.898722 -0.550204 1.976364 H 0.338741 -1.503013 2.271042 H -0.355180 -2.131046 -1.098464 H -1.141787 -2.028781 0.497911 Rotational constants (GHz): 1.6323600 0.8043500 0.6915200 Vibrational harmonic frequencies (cm-1): i558.4864 12.9131 56.6316 87.0864 96.6168 134.1756 235.7270 249.3141 320.0978 349.9196 364.2198 410.7234 462.0215 492.3998 528.9235 567.6544 668.7944 723.8747 772.9289 821.7827 865.7235 926.1317 953.5854 987.3345 1001.7618 1081.9144 1109.2736 1116.6133 1140.1924 1166.3134 1232.5333 1284.0719 1316.2242 1346.6201 1351.7319 1396.5672 1402.2253 1441.8840 1462.1264 1482.2012 1519.8931 1550.9402 1764.6185 3057.5103 3066.4775 3117.6463 3126.7381 3175.6538 3185.2059 3284.9267 3851.8900 Zero-point correction (Hartree): 0.141525 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96084355 Electronic state : 2-A Cartesian coordinates (Angs): C 2.491694 0.914549 -0.045037 C 1.566650 -0.118585 -0.639654 C 0.573267 -0.814517 0.237307 O 2.022491 -1.413311 -0.661237 C 0.732688 -0.954282 1.587056 C -0.641767 -1.344061 -0.467598 O -1.469175 -0.280311 -0.970309 N -2.235892 0.360978 -0.009147 O -2.216022 -0.082450 1.104639 O -2.840325 1.288903 -0.439590 O 1.711375 2.062085 0.218865 H 2.960049 0.517411 0.859060 H 3.283629 1.120191 -0.771192 H 1.114891 0.235711 -1.571274 H 2.282272 2.801197 0.436006 H 1.605979 -0.576335 2.094437 H -0.021799 -1.456033 2.174281 H -0.346010 -1.864660 -1.374634 H -1.229707 -2.002276 0.165956 Rotational constants (GHz): 1.6932200 0.7508900 0.6532900 Vibrational harmonic frequencies (cm-1): i531.3082 28.2398 56.2382 74.6647 98.8687 122.9898 214.1836 234.2335 260.4714 305.4858 359.9223 426.8202 462.4856 497.5058 525.4770 557.3124 672.1983 711.5500 781.6333 820.2910 869.3722 925.4099 958.9475 995.0851 1005.6631 1076.1975 1099.2121 1123.2705 1148.9272 1181.8484 1243.5283 1253.1766 1282.5266 1319.0538 1353.7936 1400.2216 1410.6414 1440.1085 1483.3420 1486.8371 1528.5365 1555.3921 1766.4538 3043.8305 3052.9195 3085.5395 3122.8389 3180.4490 3189.6325 3290.3595 3901.8345 Zero-point correction (Hartree): 0.141213 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09415413 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98411027 T1 diagnostic: 0.026415 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94507677 E(MP3/Aug-CC-pVTZ) (Hartree): -624.95615496 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96674655 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97252429 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.75025925 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72544436 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96534757 Electronic state : 2-A Cartesian coordinates (Angs): C 2.327132 1.271323 -0.067599 C 1.366140 0.305297 -0.741514 C 0.471731 -0.593837 0.057975 O 1.886043 -0.940565 -1.013954 C 0.701454 -0.923085 1.367030 C -0.739901 -1.098941 -0.673136 O -1.674225 -0.037521 -0.944124 N -2.453978 0.341478 0.138448 O -3.150210 1.275976 -0.095555 O -2.350540 -0.294383 1.149245 O 3.239316 0.611550 0.775188 H 2.854900 1.821660 -0.853582 H 1.771110 1.992359 0.532359 H 0.836190 0.776004 -1.575046 H 3.477609 -0.213501 0.334959 H 1.578385 -0.566572 1.884154 H -0.003022 -1.552223 1.891423 H -0.461341 -1.431678 -1.669337 H -1.238399 -1.901391 -0.136992 Rotational constants (GHz): 2.2462200 0.6013900 0.5958200 Vibrational harmonic frequencies (cm-1): i513.2105 35.9288 59.1871 92.3885 119.7692 165.0164 218.7315 230.8027 299.2113 324.4492 421.1751 443.0938 461.8109 486.3626 573.9061 672.9801 703.2783 716.5718 786.8464 820.8311 907.2850 922.9039 927.4412 960.7772 1003.0078 1023.4219 1075.5423 1114.7604 1154.8507 1195.4693 1247.0507 1284.1420 1318.6758 1353.1803 1359.0433 1400.1359 1432.4164 1434.0601 1447.6051 1488.1866 1511.6624 1538.6788 1765.7229 3035.1438 3057.4448 3109.5754 3125.2147 3180.9256 3183.5913 3289.6948 3809.1652 Zero-point correction (Hartree): 0.141905 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95914841 Electronic state : 2-A Cartesian coordinates (Angs): C -2.310183 -1.122591 -0.545202 C -1.387138 0.045134 -0.812198 C -0.478078 0.634974 0.224232 O -1.879749 1.316914 -0.687336 C -0.725188 0.623244 1.570136 C 0.764794 1.273113 -0.328053 O 1.660552 0.294764 -0.891418 N 2.400969 -0.417438 0.037888 O 2.317047 -0.090377 1.187777 O 3.051159 -1.284970 -0.451846 O -3.001706 -0.976350 0.675063 H -3.008893 -1.167305 -1.386393 H -1.707968 -2.037605 -0.553593 H -0.848622 -0.144467 -1.749262 H -3.766841 -1.553400 0.676349 H -1.635367 0.202766 1.962579 H -0.006127 1.064239 2.245357 H 0.514763 1.889000 -1.188000 H 1.288609 1.865765 0.416339 Rotational constants (GHz): 2.0542100 0.6259900 0.6096900 Vibrational harmonic frequencies (cm-1): i525.1082 38.2923 57.2846 83.7161 115.3264 147.7718 179.5558 224.7167 237.5393 287.9633 324.5655 417.0452 442.2774 481.3819 567.0800 669.9126 689.5393 709.1845 800.7388 822.1925 898.8837 914.3770 927.5404 966.1348 1002.4003 1024.6600 1074.9789 1138.8980 1172.9361 1189.0461 1242.5247 1287.7235 1306.2032 1325.6818 1354.1911 1402.6474 1438.2739 1450.9838 1472.6661 1489.0633 1506.7389 1542.9000 1762.7200 3016.0753 3032.0084 3067.4753 3123.0494 3180.9233 3186.8292 3305.8736 3906.9012 Zero-point correction (Hartree): 0.141263 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96215423 Electronic state : 2-A Cartesian coordinates (Angs): C 2.358831 -0.752247 -0.736096 C 1.445110 -0.190727 0.327395 C 0.351990 0.774494 -0.007388 O 1.889430 0.967918 0.930933 C 0.358961 1.575298 -1.115322 C -0.781349 0.820811 0.977805 O -1.564418 -0.385389 0.940481 N -2.454034 -0.466679 -0.120614 O -2.548119 0.486233 -0.842338 O -3.027933 -1.506000 -0.167011 O 3.540563 -1.234370 -0.134400 H 1.885808 -1.598594 -1.232880 H 2.587615 0.011536 -1.483098 H 1.122319 -0.964700 1.030591 H 3.960136 -0.501110 0.326156 H 1.179827 1.571242 -1.814204 H -0.463360 2.250761 -1.299383 H -0.387944 0.821030 1.990913 H -1.423603 1.683673 0.826517 Rotational constants (GHz): 2.0980200 0.5919900 0.5513300 Vibrational harmonic frequencies (cm-1): i532.3215 33.6265 63.9630 82.6638 108.4953 147.6973 173.4334 234.0074 308.6577 338.5103 394.3843 423.3556 464.6762 500.0262 521.8275 561.8922 673.7500 710.6347 820.9846 865.3790 883.7654 902.8874 925.6703 980.4782 999.5055 1074.5583 1090.4237 1110.3203 1150.3138 1187.1486 1231.8182 1284.1659 1323.3811 1352.6548 1362.8728 1401.1005 1405.8438 1439.4973 1471.3914 1489.2034 1500.6797 1550.7378 1765.7540 3053.5017 3064.5476 3124.9757 3127.1863 3182.6942 3188.9701 3291.1350 3854.7900 Zero-point correction (Hartree): 0.141702 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95902801 Electronic state : 2-A Cartesian coordinates (Angs): C 2.360643 0.669900 0.699108 C 1.470661 0.071506 -0.368079 C 0.350128 -0.843292 0.019904 O 1.861756 -1.118234 -0.931143 C 0.354628 -1.579448 1.171021 C -0.801508 -0.899800 -0.941478 O -1.536406 0.338255 -0.959679 N -2.397182 0.517936 0.112374 O -2.526008 -0.391812 0.882145 O -2.915157 1.587976 0.117927 O 3.456092 1.355408 0.131947 H 1.765069 1.324312 1.344887 H 2.787276 -0.126469 1.305783 H 1.150755 0.829007 -1.094971 H 3.141494 2.138215 -0.326591 H 1.191311 -1.558776 1.851558 H -0.481513 -2.219660 1.410327 H -0.429107 -0.972337 -1.959875 H -1.474548 -1.725780 -0.730177 Rotational constants (GHz): 1.9399700 0.6138300 0.5602000 Vibrational harmonic frequencies (cm-1): i552.5048 31.3034 63.2734 86.5724 108.4238 135.9684 178.1534 231.0472 258.0213 311.3834 346.0977 424.6141 466.6557 492.8349 515.6756 563.9545 673.9346 710.0523 821.2436 860.7165 878.6833 911.5442 926.2701 982.2339 997.9631 1055.2493 1078.9452 1122.1679 1158.0729 1181.1083 1221.2956 1285.9519 1325.9358 1354.1304 1371.9775 1400.2302 1402.4044 1439.7284 1468.6003 1490.7700 1498.8269 1551.6279 1764.6715 3021.0848 3037.5507 3125.4067 3136.4343 3183.2520 3186.1481 3286.7821 3879.5582 Zero-point correction (Hartree): 0.141257 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95954584 Electronic state : 2-A Cartesian coordinates (Angs): C -2.612770 -0.715522 -0.467524 C -1.164790 -0.563230 -0.057581 C -0.559713 0.793650 0.105048 O -0.240329 -0.548401 -1.074956 C -1.022502 1.904273 -0.535003 C 0.590433 0.909650 1.075649 O 1.437121 -0.233515 1.073139 N 2.294289 -0.299930 -0.031009 O 2.417277 0.687273 -0.690943 O 2.822845 -1.357353 -0.134481 O -3.488347 -0.444827 0.607696 H -2.853289 -0.016325 -1.265592 H -2.755050 -1.723765 -0.866633 H -0.901529 -1.225175 0.777005 H -3.493983 -1.189781 1.212588 H -1.888196 1.871536 -1.176981 H -0.512551 2.850912 -0.424100 H 1.167161 1.814042 0.898391 H 0.204932 0.919741 2.095207 Rotational constants (GHz): 2.2781200 0.6670500 0.6198600 Vibrational harmonic frequencies (cm-1): i542.0554 41.5002 74.4543 81.0656 102.0770 131.1983 231.6083 254.8985 268.4528 349.2139 359.5575 403.5421 441.1099 490.8517 560.9778 564.6442 671.3091 705.9519 769.5539 815.2976 875.9197 912.6118 935.0825 997.8585 1009.9140 1071.2564 1108.0507 1126.0504 1140.8972 1176.9258 1229.6462 1288.1751 1315.5835 1356.4006 1375.2771 1380.7112 1404.1626 1446.8127 1463.3197 1483.7051 1513.6101 1559.7923 1785.1700 3021.4617 3058.9576 3098.4043 3139.9552 3155.4168 3182.2482 3283.5836 3886.8567 Zero-point correction (Hartree): 0.141477 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96022392 Electronic state : 2-A Cartesian coordinates (Angs): C -2.609820 -0.823470 -0.391660 C -1.158908 -0.646713 -0.000319 C -0.579029 0.733826 0.063378 O -0.231010 -0.676016 -1.013206 C -1.069673 1.782313 -0.657149 C 0.562275 0.947111 1.029255 O 1.456401 -0.156547 1.083792 N 2.306619 -0.248437 -0.024632 O 2.887856 -1.281284 -0.068934 O 2.370644 0.700907 -0.746456 O -3.471648 -0.413415 0.648341 H -2.809711 -0.298519 -1.329147 H -2.803364 -1.881801 -0.561228 H -0.891045 -1.239610 0.880044 H -3.378331 0.535203 0.771763 H -1.915036 1.669101 -1.318656 H -0.590873 2.750425 -0.612500 H 1.099585 1.865586 0.805540 H 0.175423 0.991114 2.047291 Rotational constants (GHz): 2.3467500 0.6661400 0.6225700 Vibrational harmonic frequencies (cm-1): i566.9432 41.3005 80.5075 88.0386 103.7396 132.2134 229.4693 262.8313 328.2424 355.6954 359.1460 404.1928 441.3675 494.5926 564.6624 576.2783 671.7294 708.4425 767.6912 816.4582 875.6022 912.5500 931.7288 991.9179 1006.7304 1102.1574 1110.2934 1117.5836 1142.8914 1168.2601 1232.1714 1282.8251 1316.1656 1346.0853 1360.2928 1398.4723 1405.4456 1446.2190 1457.7042 1483.4777 1517.6105 1556.0377 1786.0496 3052.1864 3065.6272 3097.8366 3127.1683 3153.4816 3179.4715 3277.5976 3863.5700 Zero-point correction (Hartree): 0.141683 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96005765 Electronic state : 2-A Cartesian coordinates (Angs): C -2.607926 -0.761268 -0.429187 C -1.165033 -0.596787 -0.021195 C -0.563846 0.767091 0.082924 O -0.239934 -0.621145 -1.037954 C -1.030333 1.847525 -0.604113 C 0.580127 0.926940 1.054049 O 1.451436 -0.197658 1.078973 N 2.301709 -0.277101 -0.027788 O 2.393356 0.691092 -0.721147 O 2.858485 -1.322574 -0.102119 O -3.399499 -0.390217 0.682036 H -2.819431 -0.146547 -1.307597 H -2.763552 -1.808076 -0.705951 H -0.912183 -1.222089 0.840855 H -4.313654 -0.631029 0.521706 H -1.894866 1.781321 -1.245339 H -0.525536 2.800650 -0.532785 H 1.138326 1.839289 0.858826 H 0.190240 0.949184 2.071613 Rotational constants (GHz): 2.3200400 0.6683600 0.6237200 Vibrational harmonic frequencies (cm-1): i547.1107 42.1307 71.7331 81.1019 102.1406 131.5910 206.1480 238.0475 271.4539 350.0483 358.6954 403.6374 439.7736 497.0497 560.7835 566.0460 671.6665 708.1773 773.7713 816.3300 872.4771 914.4577 937.2689 1004.6778 1011.4730 1095.4039 1107.2073 1121.6993 1151.7583 1188.5349 1245.9394 1255.1998 1288.4987 1316.7635 1358.4778 1400.0150 1412.8470 1447.1938 1482.6146 1483.9073 1529.5025 1560.2076 1783.2175 3045.9253 3052.4786 3088.1495 3098.9948 3154.9661 3182.5285 3283.9231 3902.0554 Zero-point correction (Hartree): 0.141403 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96412342 Electronic state : 2-A Cartesian coordinates (Angs): C -2.636713 -0.736451 0.590565 C -1.141402 -0.469433 0.633603 C -0.565699 0.856618 0.245634 O -0.461113 -0.791315 -0.521205 C -1.207233 1.758967 -0.552242 C 0.774982 1.209232 0.846621 O 1.638604 0.088354 0.987026 N 2.223994 -0.328761 -0.214119 O 2.155676 0.415164 -1.145420 O 2.754084 -1.385955 -0.119419 O -3.178269 -0.528993 -0.690679 H -2.802007 -1.768257 0.918349 H -3.154132 -0.075528 1.286866 H -0.681641 -0.860981 1.546611 H -2.532974 -0.866701 -1.323881 H -2.191826 1.557362 -0.943700 H -0.720452 2.689091 -0.812899 H 1.262153 2.000274 0.281877 H 0.637460 1.534422 1.878099 Rotational constants (GHz): 2.2350800 0.7065300 0.6520600 Vibrational harmonic frequencies (cm-1): i524.7284 48.9265 74.4897 101.5325 126.5756 170.4897 227.3322 250.8389 309.0996 355.7704 386.8422 415.2409 445.4739 528.4573 588.0936 667.7020 698.0078 717.8946 786.2302 816.3555 909.0853 912.9896 923.6370 939.3928 1015.2673 1027.3145 1108.4546 1116.2740 1156.7852 1201.1656 1245.4911 1290.7462 1316.6664 1353.9709 1361.8925 1402.7106 1428.8888 1438.4763 1449.0632 1487.0583 1510.1118 1544.4235 1785.3000 3032.8372 3053.5588 3095.6942 3106.6784 3153.7436 3173.0571 3285.0268 3811.2154 Zero-point correction (Hartree): 0.142049 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96086241 Electronic state : 2-A Cartesian coordinates (Angs): C -2.762517 -0.093884 0.161947 C -1.267326 -0.132958 0.370294 C -0.411729 1.073551 0.167352 O -0.531966 -0.491683 -0.743521 C -0.751370 2.116486 -0.643844 C 0.878911 1.124140 0.950626 O 1.520188 -0.141148 1.046300 N 2.157311 -0.540360 -0.134458 O 2.313682 0.288371 -0.980188 O 2.493098 -1.677573 -0.109504 O -3.249053 -1.404645 -0.024656 H -3.258093 0.306170 1.046154 H -3.009289 0.537513 -0.695161 H -0.993740 -0.694755 1.269084 H -2.797925 -1.785344 -0.784734 H -1.686411 2.141500 -1.179795 H -0.062096 2.935761 -0.793645 H 1.557686 1.868245 0.541113 H 0.665286 1.362828 1.992487 Rotational constants (GHz): 1.9277500 0.7283700 0.6199600 Vibrational harmonic frequencies (cm-1): i549.2521 46.0500 71.9338 81.5401 119.9512 162.5453 171.8121 269.1943 325.8451 351.6957 384.4320 392.1833 431.7179 523.5815 550.2316 568.6560 670.5806 706.6794 815.8805 851.9246 879.8906 901.8886 913.2894 968.1352 1006.8990 1087.4301 1106.2030 1112.8764 1153.1565 1193.8257 1232.2202 1292.5857 1320.9591 1360.0654 1360.5751 1401.5347 1407.1214 1447.9882 1469.8938 1485.7121 1500.3618 1554.8298 1786.0292 3053.3258 3063.1232 3098.0832 3122.8246 3154.5340 3182.6756 3287.2284 3852.7766 Zero-point correction (Hartree): 0.141826 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95728532 Electronic state : 2-A Cartesian coordinates (Angs): C -2.748452 -0.096333 0.049700 C -1.252000 -0.179917 0.250336 C -0.411779 1.054697 0.187862 O -0.476090 -0.424368 -0.858560 C -0.763805 2.159893 -0.528189 C 0.857157 1.059695 1.006081 O 1.495180 -0.210066 1.045763 N 2.179856 -0.535921 -0.132754 O 2.375871 0.345156 -0.913852 O 2.509322 -1.674712 -0.167007 O -3.327035 -1.376890 -0.075225 H -3.194356 0.468946 0.876090 H -2.965047 0.419973 -0.883330 H -0.990101 -0.808681 1.111467 H -3.192001 -1.871919 0.736614 H -1.688779 2.207634 -1.080811 H -0.097403 3.009216 -0.585691 H 1.546158 1.825009 0.657107 H 0.617828 1.240100 2.054136 Rotational constants (GHz): 1.9371000 0.7154600 0.6102900 Vibrational harmonic frequencies (cm-1): i566.2607 43.4900 77.7976 82.2913 116.9728 145.5454 178.0908 240.3096 266.3688 334.3550 348.9958 391.0309 432.1975 511.3612 547.6346 570.3518 670.4453 703.8512 814.9925 848.3562 875.4679 909.7476 912.0889 968.4673 1005.0726 1057.9788 1110.3715 1125.0449 1161.2674 1186.3209 1221.2722 1294.2149 1322.3404 1359.0578 1365.3288 1398.5146 1406.2940 1447.1917 1466.3291 1485.7323 1497.5620 1555.5903 1787.7084 3015.4240 3029.0816 3096.5407 3137.0052 3153.3916 3180.3573 3282.2758 3876.6813 Zero-point correction (Hartree): 0.141279 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95764758 Electronic state : 2-A Cartesian coordinates (Angs): C -2.747649 -0.083334 0.008492 C -1.260409 -0.188730 0.239346 C -0.408376 1.036474 0.190807 O -0.468542 -0.437203 -0.859662 C -0.741485 2.146965 -0.526140 C 0.846736 1.029147 1.029798 O 1.497721 -0.234596 1.045956 N 2.191837 -0.526254 -0.133968 O 2.373893 0.372480 -0.899414 O 2.543480 -1.657570 -0.188658 O -3.264145 -1.396695 0.084903 H -3.189236 0.561754 0.776549 H -2.926991 0.355663 -0.975882 H -1.036144 -0.827799 1.099420 H -4.176543 -1.402104 -0.210001 H -1.659398 2.202528 -1.090270 H -0.068542 2.991769 -0.572507 H 1.533729 1.810374 0.713403 H 0.588102 1.177134 2.078249 Rotational constants (GHz): 1.9620900 0.7123400 0.6103900 Vibrational harmonic frequencies (cm-1): i572.9927 44.2234 79.5223 84.0705 120.6720 144.7966 170.5936 202.4556 265.8530 333.8294 349.9817 389.0995 436.3023 501.4096 551.0780 572.3010 671.2203 706.4810 815.4393 846.7347 872.5760 912.9397 919.5782 965.5452 1008.8580 1093.9299 1111.0743 1119.7142 1146.5477 1184.5139 1250.1138 1281.4630 1295.2214 1324.0092 1359.8228 1397.9653 1409.5393 1448.1311 1484.7635 1486.5562 1511.3691 1555.1961 1785.4623 3024.2263 3056.7961 3086.0570 3096.6743 3152.9874 3178.7682 3279.6793 3901.3043 Zero-point correction (Hartree): 0.141218 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95808528 Electronic state : 2-A Cartesian coordinates (Angs): C -2.567248 -0.874683 -0.385800 C -1.111551 -0.610453 -0.067865 C -0.632146 0.812640 0.048121 O -0.250877 -0.501997 -1.129741 C -1.274730 1.851443 -0.560818 C 0.596736 1.074855 0.888386 O 1.812315 0.927076 0.153401 N 2.295931 -0.378209 0.078102 O 1.818005 -1.194366 0.811900 O 3.175623 -0.493721 -0.708763 O -3.390938 -0.595310 0.725396 H -2.864834 -0.315259 -1.276271 H -2.689956 -1.933699 -0.609265 H -0.747553 -1.227990 0.758158 H -3.341954 0.344999 0.918764 H -2.142837 1.694662 -1.182990 H -0.900550 2.860910 -0.466446 H 0.615063 2.120687 1.187062 H 0.621714 0.446873 1.774596 Rotational constants (GHz): 2.2702500 0.6708300 0.6082800 Vibrational harmonic frequencies (cm-1): i571.5839 49.6851 63.6357 89.7749 110.1274 142.3227 246.3531 253.1147 284.2501 332.3790 364.1032 443.9821 458.0202 493.0683 572.2415 575.4516 683.8155 693.5123 783.8838 813.0362 883.4418 915.2726 935.4819 989.3914 1004.2965 1080.2088 1107.0135 1117.0306 1143.7235 1168.3500 1234.1119 1283.1210 1315.3767 1345.6711 1374.7027 1400.2381 1413.6343 1434.0320 1458.0801 1498.2558 1518.0567 1557.7967 1778.9545 3062.2845 3071.3135 3117.7688 3127.5566 3171.3388 3180.4666 3277.3509 3863.5147 Zero-point correction (Hartree): 0.141886 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95849686 Electronic state : 2-A Cartesian coordinates (Angs): C 3.038361 0.273159 -0.337415 C 1.712050 0.563490 0.331279 C 0.490562 -0.219857 -0.030767 O 0.924590 1.524844 -0.244849 C 0.315108 -0.822722 -1.243659 C -0.520680 -0.339744 1.073670 O -1.774054 -0.863628 0.638655 N -2.593852 0.059151 -0.015354 O -3.549651 -0.450575 -0.508089 O -2.260999 1.204335 0.003862 O 3.642662 -0.889387 0.190427 H 2.893425 0.109636 -1.403013 H 3.678344 1.153151 -0.228165 H 1.827555 0.656711 1.420649 H 4.056715 -0.684217 1.031209 H 1.053281 -0.733655 -2.023770 H -0.582750 -1.384915 -1.454249 H -0.189936 -1.082415 1.799735 H -0.652465 0.620975 1.566396 Rotational constants (GHz): 2.9084500 0.5526700 0.5266600 Vibrational harmonic frequencies (cm-1): i548.6785 41.6727 54.3921 70.0732 81.5515 110.3734 211.9373 242.8286 274.3506 339.1168 349.1162 386.9650 430.0443 492.3629 540.1513 566.9948 658.9468 697.4793 815.2021 830.1847 864.3682 910.4515 933.0185 995.2111 1016.3521 1065.0780 1099.1510 1125.6446 1133.7605 1162.0169 1230.1088 1281.9310 1314.6428 1373.5359 1377.4319 1380.1354 1408.4785 1422.1341 1468.5979 1473.5202 1511.5395 1549.7517 1776.3148 2994.5049 3057.8733 3098.1020 3141.5165 3156.9101 3191.6593 3292.3130 3891.8131 Zero-point correction (Hartree): 0.140999 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95937137 Electronic state : 2-A Cartesian coordinates (Angs): C 3.037607 0.283467 -0.313967 C 1.712730 0.579873 0.344156 C 0.495010 -0.207528 -0.020938 O 0.928737 1.534651 -0.247988 C 0.329353 -0.820064 -1.230051 C -0.519751 -0.322463 1.080116 O -1.768246 -0.858349 0.644198 N -2.588639 0.051378 -0.025363 O -3.539649 -0.469124 -0.516867 O -2.261901 1.198554 -0.019528 O 3.548963 -0.886151 0.293027 H 2.901819 0.162504 -1.391095 H 3.692981 1.144344 -0.151194 H 1.828844 0.678903 1.430045 H 4.441415 -1.047896 -0.018100 H 1.073325 -0.732838 -2.005009 H -0.564723 -1.387327 -1.443094 H -0.186663 -1.055759 1.814428 H -0.659456 0.642071 1.562925 Rotational constants (GHz): 2.8996700 0.5584100 0.5309900 Vibrational harmonic frequencies (cm-1): i553.0644 42.9099 54.7418 70.1681 83.7139 111.0782 218.2726 251.7019 277.2647 339.1034 349.0621 387.4212 428.5221 497.0324 542.4365 568.0791 659.2605 698.0735 816.3720 834.3910 861.3426 910.8027 934.0062 1007.8556 1016.2703 1079.5933 1103.6858 1122.0649 1136.0595 1187.0693 1241.4024 1254.6666 1283.8839 1314.1299 1378.2986 1402.2435 1413.0323 1426.9666 1474.1292 1485.8861 1527.1602 1552.0168 1775.0833 3028.2705 3046.1852 3090.2675 3099.5718 3157.9821 3190.6309 3291.0117 3901.2617 Zero-point correction (Hartree): 0.141070 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96329499 Electronic state : 2-A Cartesian coordinates (Angs): C -3.111065 -0.230173 0.272705 C -1.736209 -0.818006 -0.006696 C -0.485265 -0.150061 0.473274 O -1.158871 -0.420049 -1.188336 C -0.410437 1.177123 0.797043 C 0.682819 -1.081389 0.646740 O 1.914281 -0.405090 0.890561 N 2.508648 0.146354 -0.247281 O 3.446080 0.830218 0.015205 O 2.032762 -0.128444 -1.306068 O -3.250141 1.061981 -0.262005 H -3.857875 -0.908260 -0.154044 H -3.282822 -0.173344 1.348229 H -1.719777 -1.899983 0.170005 H -2.781691 1.064964 -1.106226 H -1.264840 1.821965 0.668834 H 0.513241 1.592922 1.173580 H 0.555156 -1.675849 1.551572 H 0.766118 -1.740803 -0.214233 Rotational constants (GHz): 2.8049600 0.5726000 0.5698400 Vibrational harmonic frequencies (cm-1): i535.9792 48.6590 59.4402 69.3961 118.3050 158.4074 220.6240 272.9406 307.5331 345.1553 365.9854 393.9490 463.0983 515.6280 594.8811 657.1369 696.2503 722.1226 816.6807 835.8708 895.1208 904.4726 918.9140 946.4453 1016.0217 1023.3687 1098.4290 1116.5771 1140.8381 1198.9827 1239.5213 1287.9637 1315.5208 1355.6163 1377.7396 1405.2615 1416.8188 1435.2311 1445.6868 1474.6796 1510.8932 1532.8332 1776.9768 3021.7461 3038.0573 3097.2944 3106.9143 3154.9001 3183.7376 3293.6563 3805.5082 Zero-point correction (Hartree): 0.141697 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96039954 Electronic state : 2-A Cartesian coordinates (Angs): C 3.001940 -0.515302 -0.088614 C 1.719523 0.090804 0.432112 C 0.385845 -0.511107 0.132908 O 1.150519 1.050641 -0.374895 C 0.132534 -1.288993 -0.962236 C -0.666208 -0.227110 1.168536 O -1.977455 -0.612415 0.762838 N -2.599708 0.279970 -0.115086 O -3.618985 -0.149842 -0.552858 O -2.063585 1.327640 -0.308184 O 4.023058 0.457677 -0.062754 H 3.325335 -1.333961 0.553634 H 2.855384 -0.899171 -1.100802 H 1.820845 0.395937 1.480448 H 3.740039 1.198909 -0.607551 H 0.891533 -1.475291 -1.703963 H -0.850688 -1.706282 -1.123911 H -0.496604 -0.843304 2.051442 H -0.638107 0.824011 1.446899 Rotational constants (GHz): 3.2152800 0.5228900 0.5059500 Vibrational harmonic frequencies (cm-1): i556.9836 42.9883 60.8050 67.0343 88.6989 151.2968 167.3219 292.3867 309.6839 347.1280 361.6915 390.9191 402.4273 505.9832 558.2069 587.2560 675.1599 707.0191 818.7818 869.0129 877.1977 902.4089 911.9566 963.2814 1015.9644 1076.7394 1094.4148 1116.0803 1140.6300 1185.6684 1229.8996 1290.2150 1315.7579 1358.4806 1378.7041 1402.4631 1409.7755 1423.6343 1472.0904 1472.6878 1500.8217 1544.8080 1777.1881 3029.3710 3066.6862 3099.9380 3124.7392 3157.9278 3190.1131 3293.9759 3851.7361 Zero-point correction (Hartree): 0.141427 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95643374 Electronic state : 2-A Cartesian coordinates (Angs): C -2.977135 0.490756 -0.122828 C -1.716558 -0.230766 0.303433 C -0.386451 0.438363 0.164000 O -1.092910 -1.030675 -0.617817 C -0.132408 1.401664 -0.770706 C 0.642861 0.009415 1.171769 O 1.953447 0.486996 0.876530 N 2.622123 -0.230743 -0.119862 O 3.638018 0.292047 -0.451874 O 2.122529 -1.245270 -0.497894 O -4.099861 -0.363084 -0.082313 H -3.121226 1.377427 0.504508 H -2.879735 0.807987 -1.158989 H -1.842651 -0.700105 1.290199 H -4.292838 -0.598306 0.828324 H -0.880543 1.689153 -1.491689 H 0.838982 1.870458 -0.830060 H 0.434655 0.465763 2.139479 H 0.636864 -1.073889 1.270198 Rotational constants (GHz): 3.2693200 0.5145400 0.4999500 Vibrational harmonic frequencies (cm-1): i577.0589 42.2535 59.5469 69.2757 88.9673 136.8073 174.1609 249.3291 291.3428 317.8093 351.0639 363.3439 401.9712 497.2750 560.5528 587.3480 674.3074 707.2235 818.7437 864.7973 870.3211 910.9739 917.9855 962.9518 1017.3652 1044.9728 1100.7272 1122.2542 1146.9422 1178.9474 1219.9495 1291.1658 1316.3161 1366.0479 1380.2951 1397.0107 1411.0216 1423.6002 1468.2040 1477.0071 1496.6107 1546.4687 1778.3961 2988.8815 3033.8600 3098.7886 3139.4906 3156.8081 3188.6582 3289.0400 3880.0323 Zero-point correction (Hartree): 0.140967 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95735918 Electronic state : 2-A Cartesian coordinates (Angs): C -2.968923 0.480724 -0.135863 C -1.715414 -0.244301 0.290873 C -0.387347 0.427188 0.161410 O -1.086994 -1.034384 -0.638520 C -0.133439 1.401859 -0.761204 C 0.638406 -0.011129 1.168187 O 1.948508 0.477102 0.885814 N 2.624289 -0.221067 -0.118233 O 3.640089 0.310849 -0.437112 O 2.130840 -1.231144 -0.516010 O -4.046277 -0.403581 0.100704 H -3.075065 1.400930 0.449408 H -2.890313 0.735265 -1.195271 H -1.860963 -0.721650 1.267247 H -4.845864 -0.049703 -0.292959 H -0.882624 1.695678 -1.478904 H 0.836216 1.875018 -0.814061 H 0.422830 0.430728 2.140868 H 0.636734 -1.095582 1.251869 Rotational constants (GHz): 3.2847500 0.5158100 0.5014200 Vibrational harmonic frequencies (cm-1): i582.2191 42.7633 59.5278 69.7538 92.5301 136.5470 178.6649 219.4022 289.2036 318.2750 353.6143 363.4829 397.9713 491.4843 562.3323 587.6524 673.9718 706.5206 819.0395 862.7738 872.9681 911.3807 926.7834 959.3861 1016.7184 1075.9386 1109.4446 1115.3313 1141.1779 1172.7227 1249.9469 1279.3967 1294.8461 1315.5005 1378.1304 1397.3947 1412.5847 1427.8436 1475.1862 1487.2567 1511.4674 1545.5312 1777.0156 3028.2690 3031.8914 3089.0118 3100.0096 3157.6603 3187.1429 3286.9799 3899.9208 Zero-point correction (Hartree): 0.140928 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95741270 Electronic state : 2-A Cartesian coordinates (Angs): C -2.568646 -0.783844 -0.446393 C -1.116646 -0.531603 -0.104976 C -0.610604 0.868979 0.084886 O -0.256897 -0.389102 -1.165018 C -1.234071 1.956079 -0.455093 C 0.629766 1.059574 0.927511 O 1.842365 0.889900 0.189499 N 2.273302 -0.426490 0.064135 O 3.150820 -0.548303 -0.724652 O 1.762185 -1.252750 0.765364 O -3.406367 -0.612973 0.677780 H -2.904667 -0.085743 -1.209992 H -2.651884 -1.789377 -0.868866 H -0.755796 -1.201376 0.684115 H -3.299385 -1.357447 1.274010 H -2.128353 1.862358 -1.050246 H -0.829536 2.947569 -0.310029 H 0.687884 2.094304 1.257255 H 0.632981 0.405861 1.795423 Rotational constants (GHz): 2.2044600 0.6745300 0.6073700 Vibrational harmonic frequencies (cm-1): i552.9004 49.9029 62.8939 74.7400 110.6100 145.0676 210.7029 251.9089 260.4579 284.7529 363.4962 443.5524 459.8882 489.7294 559.8990 569.7287 685.4648 691.7152 785.1251 813.4819 881.9366 918.0833 937.4990 998.8157 1002.9231 1066.5238 1081.7685 1127.0810 1140.0234 1176.2710 1230.4979 1288.7505 1317.6770 1370.2428 1372.8524 1382.8172 1414.0239 1434.3439 1462.9210 1498.3741 1513.6888 1559.3717 1775.0638 3036.5380 3056.1428 3118.4295 3140.5723 3170.7386 3185.3696 3285.9389 3886.9274 Zero-point correction (Hartree): 0.141577 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95994294 Electronic state : 2-A Cartesian coordinates (Angs): C 3.050499 0.276355 -0.294923 C 1.728104 0.631894 0.350573 C 0.510549 -0.175518 0.013488 O 0.938629 1.551977 -0.286104 C 0.365220 -0.847475 -1.167291 C -0.516813 -0.244098 1.107806 O -1.750996 -0.820957 0.686553 N -2.574105 0.039883 -0.045338 O -3.514473 -0.518978 -0.513085 O -2.255939 1.187679 -0.105815 O 3.573003 -0.919566 0.241763 H 2.933802 0.230607 -1.380294 H 3.772238 1.062045 -0.075466 H 1.834623 0.778258 1.432111 H 3.001557 -1.648702 -0.015034 H 1.109236 -0.772612 -1.944824 H -0.520182 -1.433996 -1.364592 H -0.185482 -0.927974 1.889041 H -0.674196 0.745002 1.532014 Rotational constants (GHz): 2.8525100 0.5650300 0.5346400 Vibrational harmonic frequencies (cm-1): i574.4488 42.7264 57.5121 70.3005 93.9200 114.8419 227.9022 275.5891 315.8010 339.9591 352.1513 387.9954 431.3882 491.2257 550.1679 579.1029 658.1052 697.1544 815.0673 829.5399 865.4052 909.6461 930.2062 988.0589 1017.0701 1086.6324 1111.5122 1114.3762 1132.8961 1159.2690 1231.0091 1275.4586 1313.7643 1348.7798 1378.0745 1397.6791 1407.4642 1422.7784 1462.6008 1474.0351 1516.1850 1547.1937 1777.5752 3029.2507 3069.4388 3099.4634 3127.2323 3157.3910 3185.7407 3284.4644 3863.4044 Zero-point correction (Hartree): 0.141279 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95780343 Electronic state : 2-A Cartesian coordinates (Angs): C -2.559888 -0.826763 -0.413438 C -1.112984 -0.563679 -0.075981 C -0.618172 0.846381 0.065063 O -0.254269 -0.451904 -1.140674 C -1.250657 1.908010 -0.512648 C 0.618742 1.072762 0.902764 O 1.832649 0.905945 0.165900 N 2.285883 -0.406062 0.072059 O 3.162246 -0.532038 -0.718048 O 1.792495 -1.222655 0.795826 O -3.317018 -0.556234 0.749236 H -2.866570 -0.204418 -1.257711 H -2.647495 -1.873357 -0.719497 H -0.759439 -1.204118 0.736620 H -4.211209 -0.882953 0.635135 H -2.143346 1.782796 -1.104673 H -0.856902 2.908161 -0.401426 H 0.661464 2.114743 1.211436 H 0.631232 0.436398 1.783219 Rotational constants (GHz): 2.2442500 0.6749300 0.6101500 Vibrational harmonic frequencies (cm-1): i556.0620 49.8220 62.1363 73.5110 109.5703 142.8580 243.1422 252.8269 270.5882 284.3350 362.0909 443.9281 456.9668 493.7357 561.5496 570.8916 685.2037 692.0286 788.7840 813.3238 879.0791 917.8361 939.3138 997.5237 1012.6011 1076.9310 1098.5209 1122.1106 1150.5696 1188.5247 1247.3073 1254.5640 1287.8679 1316.7283 1374.1880 1406.4406 1415.0496 1436.2257 1480.6869 1498.9592 1529.1537 1560.4233 1775.1427 3045.6178 3066.6996 3088.4138 3119.1607 3172.4299 3185.5063 3285.2383 3901.6834 Zero-point correction (Hartree): 0.141674 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96207122 Electronic state : 2-A Cartesian coordinates (Angs): C -2.560050 -0.860857 0.577061 C -1.083639 -0.500497 0.548587 C -0.619489 0.896486 0.242707 O -0.471338 -0.655266 -0.674076 C -1.410530 1.817330 -0.385684 C 0.768604 1.287312 0.699563 O 1.793093 0.905969 -0.220697 N 2.251872 -0.399895 -0.079390 O 1.949539 -0.995410 0.915235 O 2.938564 -0.744176 -0.983148 O -3.199721 -0.598903 -0.647838 H -2.638838 -1.922098 0.835401 H -3.068470 -0.287934 1.353517 H -0.536160 -0.938231 1.387588 H -2.574194 -0.831296 -1.344971 H -2.404613 1.563334 -0.719359 H -1.036767 2.814812 -0.570996 H 0.849137 2.371785 0.719212 H 0.996318 0.892535 1.686126 Rotational constants (GHz): 2.2353200 0.7032900 0.6282500 Vibrational harmonic frequencies (cm-1): i541.6392 63.7361 66.0317 114.3807 122.7726 174.5350 219.5331 278.4856 284.6454 325.1273 371.3723 452.0446 460.8076 546.7284 584.4861 680.3464 685.0949 729.2497 794.4454 814.5837 914.8096 916.2186 920.8344 940.0622 1010.3205 1025.0231 1082.5632 1115.8126 1156.1595 1200.8456 1246.7533 1290.7089 1316.6578 1358.8018 1371.9001 1412.2992 1424.6706 1433.6915 1444.3987 1494.8392 1511.3219 1543.6193 1775.6836 3036.2115 3067.8158 3106.0058 3115.8267 3167.4969 3174.7097 3283.4054 3810.9088 Zero-point correction (Hartree): 0.142246 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95840893 Electronic state : 2-A Cartesian coordinates (Angs): C -2.729334 -0.208460 0.205930 C -1.224450 -0.149055 0.322409 C -0.472656 1.138437 0.160146 O -0.536968 -0.361096 -0.854500 C -0.970999 2.208317 -0.526868 C 0.898682 1.233320 0.790933 O 1.935701 0.750876 -0.064890 N 2.143173 -0.626634 -0.014196 O 1.642840 -1.234220 0.887611 O 2.847128 -1.014140 -0.886517 O -3.133664 -1.540722 -0.022150 H -3.193505 0.108467 1.139522 H -3.075405 0.444616 -0.598794 H -0.855352 -0.747768 1.159860 H -2.709562 -1.848921 -0.829031 H -1.934475 2.178185 -1.009767 H -0.384714 3.110211 -0.632202 H 1.161661 2.279594 0.930067 H 0.941396 0.721123 1.747980 Rotational constants (GHz): 1.8604100 0.7407600 0.6044200 Vibrational harmonic frequencies (cm-1): i559.5286 51.0517 66.9979 76.2233 118.9844 156.5614 187.8586 275.7167 287.6564 349.7420 371.1134 397.7930 454.4694 517.7488 563.0269 582.6379 683.4871 703.8204 812.9618 857.3113 886.5559 900.4009 917.2831 967.2058 1003.3835 1077.4924 1090.1701 1112.8057 1150.6540 1193.6973 1231.5421 1289.6931 1318.4998 1359.9423 1373.7434 1404.1708 1414.7543 1433.1001 1467.6419 1497.9730 1501.3728 1555.1660 1778.2589 3059.8947 3071.6437 3117.9408 3123.9011 3172.4256 3184.1635 3286.9120 3854.6479 Zero-point correction (Hartree): 0.141958 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95516181 Electronic state : 2-A Cartesian coordinates (Angs): C -2.716030 -0.204152 0.091914 C -1.207618 -0.181821 0.204554 C -0.466905 1.123367 0.170569 O -0.483595 -0.287963 -0.957145 C -0.982808 2.237123 -0.426588 C 0.887558 1.191818 0.838663 O 1.950609 0.746233 -0.005481 N 2.152488 -0.631314 -0.015961 O 2.891944 -0.978851 -0.875021 O 1.612676 -1.281974 0.832977 O -3.202051 -1.520267 -0.056363 H -3.152656 0.290865 0.966968 H -3.027018 0.329727 -0.803745 H -0.848849 -0.835273 1.008829 H -2.971257 -2.037792 0.719128 H -1.941621 2.223767 -0.920723 H -0.419579 3.159273 -0.447926 H 1.145315 2.231553 1.027291 H 0.906413 0.641658 1.775492 Rotational constants (GHz): 1.8657800 0.7315200 0.5975200 Vibrational harmonic frequencies (cm-1): i576.1704 54.5468 70.3650 88.9294 118.7005 167.0710 179.8579 268.8647 280.5226 290.8028 360.5863 370.3907 449.2618 510.8789 566.2684 580.0814 684.0793 704.2322 813.0928 852.4867 882.4993 911.5467 919.7029 968.9584 1000.2194 1056.2174 1084.9584 1125.7389 1159.7399 1186.2289 1223.7463 1292.4591 1322.5942 1366.6313 1371.6911 1404.3174 1413.7026 1434.0069 1467.5432 1492.6228 1500.2620 1555.1530 1777.1527 3028.6395 3036.1564 3116.2544 3137.8737 3168.5248 3183.3922 3283.6352 3875.2982 Zero-point correction (Hartree): 0.141607 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95532908 Electronic state : 2-A Cartesian coordinates (Angs): C -2.716500 -0.190840 0.050437 C -1.213391 -0.188488 0.191565 C -0.466296 1.111688 0.171493 O -0.473135 -0.295787 -0.961896 C -0.968894 2.229355 -0.428990 C 0.879036 1.169523 0.857833 O 1.952642 0.747724 0.015190 N 2.165508 -0.629259 -0.016421 O 1.626766 -1.297114 0.818020 O 2.912659 -0.955567 -0.877951 O -3.124792 -1.542971 0.099859 H -3.158404 0.387302 0.869930 H -2.988842 0.269587 -0.902311 H -0.887837 -0.854093 0.995885 H -4.053916 -1.607510 -0.128370 H -1.921288 2.219847 -0.936129 H -0.403134 3.150178 -0.439384 H 1.130139 2.205461 1.074751 H 0.887862 0.596337 1.780767 Rotational constants (GHz): 1.8815200 0.7289800 0.5972300 Vibrational harmonic frequencies (cm-1): i580.2625 50.1677 68.3664 86.4219 116.5588 166.9408 179.1219 221.1660 275.3591 292.4441 362.1639 367.3535 448.5910 501.0575 566.6702 580.9151 683.6841 703.6647 813.0556 851.4197 880.0663 916.5785 919.3926 965.1417 1004.3918 1077.2045 1102.9058 1116.6318 1145.2360 1183.0649 1248.3588 1281.7725 1290.7354 1322.1617 1371.5178 1401.0540 1414.2816 1435.2952 1483.6859 1491.0254 1512.4771 1554.3745 1778.1534 3023.9026 3067.1973 3086.5954 3116.1472 3169.1011 3181.7919 3281.0648 3900.0235 Zero-point correction (Hartree): 0.141375 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mppmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96064661 Electronic state : 2-A Cartesian coordinates (Angs): C -2.813165 -0.852658 -0.110368 C -1.762357 0.200415 -0.372533 C -0.381429 0.096993 0.177702 O -1.731581 1.240382 0.536343 C -0.069443 -0.608043 1.308773 C 0.653212 0.833078 -0.630518 O 1.926943 0.912347 0.006552 N 2.726940 -0.215489 -0.151002 O 2.306719 -1.107355 -0.830261 O 3.757168 -0.133281 0.435865 O -4.093141 -0.296975 -0.318143 H -2.706137 -1.679647 -0.811384 H -2.717498 -1.239512 0.906726 H -1.781507 0.528598 -1.418015 H -4.192051 0.450650 0.279773 H -0.830242 -1.122284 1.872259 H 0.936954 -0.620949 1.699554 H 0.761211 0.379703 -1.613928 H 0.350915 1.872208 -0.739149 Rotational constants (GHz): 3.2932900 0.4919300 0.4767600 Vibrational harmonic frequencies (cm-1): i540.8621 23.0503 60.8050 80.0231 91.0895 157.5968 162.9429 280.5314 319.5118 327.6854 361.6291 391.8535 414.8236 506.2296 547.7475 578.2328 677.7508 713.7986 818.5847 859.3569 874.5337 900.9678 921.0653 964.5197 1015.0855 1074.7347 1089.9020 1114.5618 1141.8627 1186.2051 1230.0463 1291.9223 1315.9400 1357.7851 1377.9742 1401.7849 1414.3291 1424.0349 1472.2184 1476.4270 1500.4351 1548.7104 1769.9660 3033.8896 3067.6604 3109.0555 3127.9396 3163.3567 3195.1427 3294.0060 3853.3845 Zero-point correction (Hartree): 0.141435 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95910217 Electronic state : 2-A Cartesian coordinates (Angs): C 3.037432 0.252715 0.196790 C 1.882043 -0.520721 -0.388268 C 0.497528 -0.342477 0.142071 O 1.627015 -1.753181 0.161779 C 0.232166 0.055226 1.422360 C -0.578354 -0.620425 -0.868579 O -1.870180 -0.818034 -0.292363 N -2.594239 0.345294 -0.059210 O -2.102294 1.386637 -0.385862 O -3.645731 0.135905 0.455533 O 2.975527 1.558620 -0.338181 H 2.976581 0.250778 1.287511 H 3.960799 -0.260147 -0.089313 H 1.912383 -0.497485 -1.483802 H 3.749945 2.055814 -0.068907 H 1.030768 0.258647 2.117009 H -0.780195 0.133744 1.788417 H -0.621287 0.180797 -1.604045 H -0.368910 -1.564689 -1.365897 Rotational constants (GHz): 2.4066700 0.5720300 0.5204000 Vibrational harmonic frequencies (cm-1): i535.8311 28.9193 58.6410 73.0791 87.5872 123.4728 210.2463 244.6986 263.0814 312.5417 361.7415 415.4897 420.5968 493.6818 540.6258 552.2731 670.2276 699.3175 816.9758 830.8352 851.4227 920.2841 931.9962 1006.5356 1019.1384 1078.7239 1099.2756 1123.5063 1135.3480 1189.9497 1241.0507 1255.1637 1285.7206 1319.9507 1376.7555 1403.9416 1418.4693 1427.0155 1475.8502 1487.6070 1527.7888 1556.5249 1766.5900 3032.6746 3045.4794 3088.9896 3109.1391 3163.8192 3197.6360 3293.7465 3901.2136 Zero-point correction (Hartree): 0.141099 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95886821 Electronic state : 2-A Cartesian coordinates (Angs): C 3.258155 -0.042749 0.116018 C 1.851104 -0.368214 0.568982 C 0.679486 0.327576 -0.050156 O 1.368473 0.341320 1.637769 C 0.759913 1.568255 -0.613640 C -0.586815 -0.469654 -0.023080 O -1.685149 0.450803 -0.056282 N -2.924918 -0.158474 -0.094227 O -3.825643 0.616272 -0.145959 O -2.951806 -1.356833 -0.070307 O 3.549200 -0.625235 -1.136995 H 3.379541 1.033070 0.011283 H 3.953667 -0.372592 0.892809 H 1.694973 -1.454157 0.630572 H 3.735720 -1.559575 -1.023557 H 1.691234 2.110363 -0.633964 H -0.117600 2.044555 -1.022860 H -0.639967 -1.125738 -0.893078 H -0.634798 -1.068510 0.883840 Rotational constants (GHz): 2.8497900 0.4680300 0.4586800 Vibrational harmonic frequencies (cm-1): i526.1274 39.0459 54.5436 67.8396 98.7155 151.2564 167.3912 209.5451 246.0893 287.9011 335.1361 379.4713 422.9393 489.7216 551.9111 568.4341 641.9268 741.7468 821.2109 842.1731 874.7364 951.8845 969.4840 997.8081 1022.3526 1061.4925 1097.1423 1127.1822 1141.1546 1167.7559 1230.4651 1276.7847 1294.3402 1371.3039 1375.4988 1380.5324 1413.4871 1436.9473 1470.8482 1499.8116 1514.4310 1554.5799 1763.4097 3001.2006 3058.7090 3084.2080 3143.4472 3149.6944 3198.2231 3298.2878 3890.6387 Zero-point correction (Hartree): 0.141098 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96012092 Electronic state : 2-A Cartesian coordinates (Angs): C 3.261804 -0.122534 0.099903 C 1.862716 -0.512566 0.526914 C 0.698305 0.292304 0.029268 O 1.384759 0.031540 1.690232 C 0.806373 1.604707 -0.333165 C -0.580855 -0.478422 -0.072502 O -1.661660 0.458511 0.013029 N -2.912863 -0.116369 -0.119965 O -2.960019 -1.305067 -0.264795 O -3.798208 0.675552 -0.069852 O 3.491853 -0.451071 -1.252633 H 3.434292 0.936104 0.307735 H 3.979151 -0.692409 0.689001 H 1.695196 -1.589668 0.412743 H 2.931951 0.101236 -1.805353 H 1.744912 2.128691 -0.240420 H -0.057205 2.158301 -0.668258 H -0.633839 -1.005705 -1.026051 H -0.648283 -1.198624 0.739999 Rotational constants (GHz): 2.8360800 0.4716500 0.4659600 Vibrational harmonic frequencies (cm-1): i555.4042 39.2043 55.5942 78.6074 101.5540 152.4805 171.9862 240.7178 283.5571 337.0474 348.4113 381.0675 421.1385 489.7939 559.0584 578.8327 641.2512 741.1515 820.7700 840.1870 874.5253 948.6986 967.8846 989.5295 1021.9067 1081.3432 1111.6910 1116.3382 1142.4614 1162.1874 1231.4672 1273.2700 1291.3647 1347.9434 1372.5919 1398.6642 1412.1966 1435.6040 1465.3211 1501.0029 1517.5710 1551.4071 1765.6188 3035.3655 3068.9162 3085.9031 3127.9994 3150.7323 3191.5941 3290.4694 3861.0742 Zero-point correction (Hartree): 0.141417 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95962780 Electronic state : 2-A Cartesian coordinates (Angs): C 3.253752 -0.069521 0.121653 C 1.850879 -0.399514 0.568903 C 0.683877 0.319450 -0.031752 O 1.375099 0.290524 1.653800 C 0.773180 1.572706 -0.564740 C -0.585349 -0.472801 -0.025845 O -1.679438 0.453705 -0.047718 N -2.921695 -0.147973 -0.102362 O -2.955526 -1.346252 -0.099303 O -3.818311 0.632590 -0.145138 O 3.436946 -0.667833 -1.145385 H 3.392089 1.013585 0.089772 H 3.945732 -0.474940 0.865784 H 1.696205 -1.484022 0.600635 H 4.356344 -0.594880 -1.407777 H 1.709188 2.107314 -0.569168 H -0.099875 2.065578 -0.963623 H -0.635672 -1.112516 -0.907954 H -0.640349 -1.088101 0.869515 Rotational constants (GHz): 2.8493800 0.4712600 0.4626100 Vibrational harmonic frequencies (cm-1): i531.1676 39.2989 54.3502 67.1014 98.4449 151.4518 168.9614 228.0386 253.7829 289.6940 335.5076 379.8014 419.4296 494.9151 553.5198 568.7980 641.1292 743.0528 821.5151 845.6869 871.1750 954.1551 969.6344 1004.8288 1024.0508 1078.1180 1102.7869 1122.9789 1145.8113 1187.7751 1241.1912 1254.9932 1276.9017 1294.3154 1373.1411 1404.6615 1416.7839 1441.6863 1486.0051 1499.4224 1529.3226 1556.0503 1762.5997 3034.9008 3046.2156 3086.3484 3091.1310 3151.2068 3198.0357 3297.9212 3901.2546 Zero-point correction (Hartree): 0.141155 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96348542 Electronic state : 2-A Cartesian coordinates (Angs): C 3.215766 -0.513143 -0.474141 C 1.797172 -0.836863 -0.029527 C 0.669081 0.120913 -0.266241 O 1.490750 -0.463743 1.257557 C 0.851101 1.459697 -0.475772 C -0.680741 -0.527261 -0.302218 O -1.647263 0.457877 0.083950 N -2.954347 0.009821 0.033375 O -3.134475 -1.128793 -0.295733 O -3.746381 0.843824 0.334565 O 3.706994 0.655785 0.132189 H 3.847446 -1.372615 -0.225892 H 3.246363 -0.373872 -1.555418 H 1.525423 -1.867144 -0.285467 H 3.370435 0.661921 1.036968 H 1.841298 1.886017 -0.452216 H 0.000489 2.103571 -0.641795 H -0.908094 -0.878436 -1.309963 H -0.714214 -1.367842 0.387320 Rotational constants (GHz): 3.4822100 0.4720300 0.4468100 Vibrational harmonic frequencies (cm-1): i509.7282 40.4137 55.3347 88.6934 134.5447 149.4163 195.0633 242.8850 267.3311 311.0660 347.3898 385.0205 467.2113 520.2644 596.5609 637.9054 713.0583 754.7546 821.1818 843.0758 910.3554 923.9666 953.9943 970.4912 1016.6205 1030.0909 1093.1008 1118.5972 1149.7655 1201.7198 1240.9738 1279.1811 1296.8636 1356.3567 1372.0960 1410.7659 1424.2840 1438.9717 1452.1758 1500.1172 1512.1761 1537.5256 1764.8410 3026.9980 3041.7084 3083.0155 3107.1639 3149.9402 3185.9940 3293.4385 3805.7712 Zero-point correction (Hartree): 0.141748 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96054041 Electronic state : 2-A Cartesian coordinates (Angs): C 3.165981 0.104511 -0.544669 C 1.822020 -0.410819 -0.084451 C 0.580448 0.410338 -0.216488 O 1.517871 -0.162403 1.236587 C 0.582520 1.776102 -0.266272 C -0.674917 -0.400994 -0.311926 O -1.764826 0.426949 0.110517 N -3.001835 -0.185210 0.018661 O -3.028127 -1.317779 -0.372281 O -3.898015 0.521152 0.352316 O 4.189810 -0.639952 0.077795 H 3.279072 -0.034704 -1.619398 H 3.264145 1.167880 -0.315230 H 1.675587 -1.454480 -0.385034 H 4.092819 -0.540352 1.030067 H 1.501539 2.333921 -0.192782 H -0.344430 2.324300 -0.334417 H -0.842919 -0.722556 -1.340828 H -0.602983 -1.276103 0.330366 Rotational constants (GHz): 3.4977100 0.4425100 0.4196500 Vibrational harmonic frequencies (cm-1): i537.4446 39.7653 57.9228 74.6643 105.5051 138.8334 195.0460 207.2335 258.2874 331.4257 355.4237 377.0624 397.3635 506.0523 564.0723 590.7516 644.4914 760.9067 820.8183 878.8051 899.3354 901.4438 962.5843 976.4179 1021.6795 1073.4130 1093.2580 1117.6095 1148.8720 1187.4743 1230.1227 1278.9421 1298.2136 1358.4994 1372.8413 1403.5651 1413.4164 1436.4182 1473.5701 1499.6500 1501.1298 1547.4993 1765.2959 3034.6853 3067.1199 3084.4199 3126.4909 3148.3995 3197.1142 3298.1286 3852.4294 Zero-point correction (Hartree): 0.141416 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95677324 Electronic state : 2-A Cartesian coordinates (Angs): C 3.156860 0.150163 -0.451964 C 1.830024 -0.374007 0.054835 C 0.579211 0.414761 -0.174090 O 1.468719 -0.058933 1.339592 C 0.579044 1.772482 -0.320589 C -0.665060 -0.413606 -0.261356 O -1.773383 0.426210 0.084057 N -3.002013 -0.200666 -0.011328 O -3.008663 -1.353091 -0.341366 O -3.913422 0.514133 0.256864 O 4.231438 -0.641841 0.004956 H 3.133753 0.207874 -1.545817 H 3.329754 1.147319 -0.052665 H 1.703442 -1.436460 -0.197332 H 4.187290 -1.510390 -0.401911 H 1.495245 2.336739 -0.252200 H -0.344923 2.312177 -0.460073 H -0.803263 -0.792200 -1.275153 H -0.605186 -1.250989 0.430609 Rotational constants (GHz): 3.4270700 0.4411100 0.4174200 Vibrational harmonic frequencies (cm-1): i557.0286 40.0308 60.2749 79.2288 99.6114 142.0228 198.7901 204.8913 253.6559 271.3827 332.4070 367.6818 376.7563 498.4198 568.5145 588.9949 643.6394 760.1220 821.0771 875.7871 889.6940 917.0357 964.9058 977.5708 1022.9801 1044.2724 1098.7226 1122.8823 1155.0716 1182.3879 1219.8068 1281.4943 1299.8546 1367.2650 1374.2459 1399.0320 1413.7776 1436.5241 1470.6286 1497.7756 1501.9022 1548.4695 1764.4354 2997.0932 3034.4526 3084.9495 3139.9994 3148.5694 3194.8662 3294.6695 3880.3461 Zero-point correction (Hartree): 0.141039 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95761679 Electronic state : 2-A Cartesian coordinates (Angs): C 3.151806 0.157429 -0.432526 C 1.828991 -0.372324 0.066572 C 0.580087 0.415135 -0.166451 O 1.462699 -0.055519 1.351620 C 0.580432 1.772416 -0.315090 C -0.662597 -0.414618 -0.257784 O -1.772738 0.425456 0.083175 N -3.000744 -0.200466 -0.017300 O -3.913150 0.514901 0.247635 O -3.007303 -1.352637 -0.347803 O 4.129902 -0.793062 -0.060943 H 3.108934 0.278476 -1.520658 H 3.346607 1.127441 0.030392 H 1.722116 -1.433282 -0.186538 H 5.004889 -0.433734 -0.218448 H 1.497877 2.334970 -0.245477 H -0.342087 2.313488 -0.458754 H -0.796355 -0.793816 -1.271843 H -0.604359 -1.251620 0.434625 Rotational constants (GHz): 3.3946800 0.4438400 0.4194300 Vibrational harmonic frequencies (cm-1): i562.4526 40.0128 60.3568 80.6626 101.1400 143.0013 197.6720 209.6090 243.7960 258.2976 330.7330 369.8154 376.7947 491.9454 570.9538 590.0444 642.8593 760.1022 821.3150 873.1143 894.2320 921.9895 965.6292 975.8880 1023.3429 1071.2944 1112.6418 1114.7354 1146.2709 1175.9283 1248.7155 1277.7579 1283.4721 1301.5578 1372.2124 1398.7459 1415.4746 1441.4856 1487.7806 1501.6631 1512.1574 1547.8364 1763.5140 3028.3542 3038.7871 3086.2778 3089.1810 3150.1907 3193.2622 3292.8911 3900.1211 Zero-point correction (Hartree): 0.141009 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96082041 Electronic state : 2-A Cartesian coordinates (Angs): C 2.487318 0.925175 0.003286 C 1.571653 -0.101808 -0.625757 C 0.572728 -0.827451 0.219526 O 2.030845 -1.394114 -0.684196 C 0.717197 -1.006634 1.566665 C -0.635499 -1.333412 -0.513473 O -1.454799 -0.246472 -0.981766 N -2.231382 0.357499 -0.003093 O -2.248378 -0.146755 1.083490 O -2.804110 1.322357 -0.395763 O 1.787254 2.099160 0.354494 H 2.924401 0.525389 0.915833 H 3.309624 1.130917 -0.688317 H 1.122744 0.268401 -1.556044 H 1.520206 2.567708 -0.439948 H 1.581875 -0.640211 2.096592 H -0.041523 -1.530106 2.129058 H -0.333802 -1.820483 -1.437033 H -1.230714 -2.012742 0.089956 Rotational constants (GHz): 1.6735100 0.7516300 0.6509100 Vibrational harmonic frequencies (cm-1): i529.3866 30.9034 57.2201 76.1941 100.0197 120.5817 233.4279 246.4242 268.3989 304.5934 363.1775 429.5238 461.6307 492.7604 530.2879 559.3664 672.1567 709.0696 780.3989 820.8760 873.5496 924.2146 956.9515 996.2618 1002.1313 1061.6903 1076.7265 1128.3299 1140.9645 1178.5473 1225.1917 1282.1454 1318.2841 1353.2284 1370.3220 1386.6853 1401.5353 1439.4287 1467.2779 1487.5087 1515.6717 1554.8468 1766.8974 3019.4177 3054.8522 3123.9891 3140.2489 3181.6696 3188.8850 3290.2559 3879.0562 Zero-point correction (Hartree): 0.141346 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95938228 Electronic state : 2-A Cartesian coordinates (Angs): C 2.376686 0.662423 0.684639 C 1.482623 0.064993 -0.373327 C 0.350764 -0.827690 0.027770 O 1.860970 -1.140755 -0.915016 C 0.342579 -1.544493 1.190636 C -0.797165 -0.887879 -0.937930 O -1.539291 0.345777 -0.955988 N -2.410787 0.514920 0.107778 O -2.536257 -0.396687 0.876752 O -2.941780 1.578466 0.109689 O 3.373846 1.394832 0.001049 H 1.781319 1.311982 1.335645 H 2.816286 -0.140741 1.280987 H 1.188497 0.821505 -1.107631 H 4.027351 1.710614 0.627803 H 1.176354 -1.519029 1.874797 H -0.500792 -2.172182 1.437463 H -0.419896 -0.955649 -1.954768 H -1.466425 -1.718118 -0.731357 Rotational constants (GHz): 1.9585600 0.6118000 0.5594900 Vibrational harmonic frequencies (cm-1): i555.7739 31.8015 63.8178 92.5519 109.9619 136.5262 178.6724 210.5004 232.0364 311.1364 348.4558 424.3575 464.7570 491.1906 516.2066 563.8543 674.7187 710.2037 821.2303 860.1905 877.7085 918.2025 927.5093 980.7634 1001.1403 1073.5441 1103.9425 1115.8858 1144.5260 1181.4667 1247.7432 1280.0739 1286.4110 1327.7682 1354.5407 1401.3820 1407.4178 1440.4969 1488.4315 1491.0691 1511.8776 1551.2683 1763.5706 3029.1558 3057.6039 3085.8706 3125.7347 3183.6518 3185.8043 3286.0363 3899.7067 Zero-point correction (Hartree): 0.141184 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96112688 Electronic state : 2-A Cartesian coordinates (Angs): C 2.522102 0.807975 -0.058862 C 1.518278 -0.166277 -0.636097 C 0.514527 -0.794470 0.274602 O 1.900138 -1.485477 -0.702164 C 0.671350 -0.861726 1.624979 C -0.702418 -1.389225 -0.384586 O -1.922090 -0.853927 0.158304 N -2.143867 0.477751 -0.141859 O -3.117573 0.920513 0.374573 O -1.358297 1.019934 -0.871082 O 1.897600 1.972191 0.437713 H 3.048466 0.344162 0.773443 H 3.265341 1.043412 -0.827025 H 1.048050 0.217411 -1.548849 H 1.330817 2.350218 -0.240684 H 1.518224 -0.412765 2.119467 H -0.072585 -1.353135 2.237048 H -0.675315 -1.249215 -1.462115 H -0.797204 -2.447881 -0.157242 Rotational constants (GHz): 1.7589000 0.7784300 0.6519800 Vibrational harmonic frequencies (cm-1): i516.6342 50.1190 60.2443 80.5635 88.4363 141.8402 223.2053 251.2890 273.1253 314.7062 350.3894 415.7695 442.4770 486.6643 556.0102 574.8648 662.7376 713.5793 809.7023 826.0543 893.3663 928.8066 960.5746 993.5075 1011.7597 1052.5484 1069.8985 1129.8215 1150.5132 1190.5983 1220.8642 1274.8463 1314.1102 1355.1059 1371.5014 1398.8956 1411.7140 1426.8379 1463.6354 1492.8065 1523.2769 1556.9420 1762.6046 3032.5918 3047.3410 3120.9526 3132.1875 3176.1894 3178.9265 3281.9176 3862.8464 Zero-point correction (Hartree): 0.141495 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96158751 Electronic state : 2-A Cartesian coordinates (Angs): C 2.587380 0.735888 0.043591 C 1.601256 -0.224366 -0.580460 C 0.480495 -0.768301 0.256656 O 1.917115 -1.560470 -0.546322 C 0.510074 -0.810667 1.616226 C -0.700099 -1.322998 -0.501101 O -1.949714 -0.864018 0.034887 N -2.170537 0.493603 -0.130779 O -1.339629 1.118336 -0.731201 O -3.184762 0.867618 0.361768 O 2.042476 2.032187 0.138172 H 2.926613 0.354236 1.010537 H 3.461614 0.806241 -0.603007 H 1.237123 0.145980 -1.544185 H 1.185014 1.985051 0.571940 H 1.351697 -0.435583 2.177637 H -0.318642 -1.232600 2.168135 H -0.633730 -1.085330 -1.560001 H -0.774458 -2.399766 -0.373517 Rotational constants (GHz): 1.8039500 0.7612300 0.6307400 Vibrational harmonic frequencies (cm-1): i533.9047 45.0340 54.2663 73.1859 93.5864 134.5117 232.6158 252.6228 297.5059 332.1301 346.5853 414.9580 433.3785 494.6361 538.9836 589.6291 661.0182 712.5080 806.1504 825.5945 893.0213 927.2862 952.4486 998.2811 1001.2508 1067.1840 1105.5362 1122.7729 1150.3435 1173.7359 1234.8724 1273.5860 1306.5690 1329.9283 1373.7396 1401.7012 1410.4578 1428.8847 1463.6532 1492.5834 1521.2639 1557.4428 1763.5747 3050.9977 3061.3632 3119.5238 3119.8655 3175.1215 3178.2503 3278.2129 3853.1569 Zero-point correction (Hartree): 0.141532 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96000135 Electronic state : 2-A Cartesian coordinates (Angs): C 2.589858 0.712598 -0.057256 C 1.521184 -0.184250 -0.633937 C 0.494245 -0.773544 0.279914 O 1.844691 -1.519012 -0.707040 C 0.646117 -0.841157 1.630376 C -0.733315 -1.349313 -0.379065 O -1.943844 -0.821452 0.183842 N -2.190374 0.504441 -0.142820 O -3.155908 0.944881 0.393564 O -1.434298 1.034357 -0.905679 O 1.970084 1.923722 0.321629 H 3.068654 0.211407 0.788587 H 3.351051 0.869092 -0.827225 H 1.068944 0.240375 -1.534401 H 2.638267 2.588761 0.496701 H 1.505773 -0.418925 2.126310 H -0.116241 -1.303574 2.242310 H -0.713209 -1.192288 -1.454094 H -0.824948 -2.411911 -0.169167 Rotational constants (GHz): 1.7831800 0.7515300 0.6368600 Vibrational harmonic frequencies (cm-1): i516.6372 37.5057 57.1844 75.3845 86.7640 127.9544 188.7910 234.8654 260.4274 315.0304 350.8767 418.3161 437.7352 494.8015 548.1380 575.5459 662.8933 710.0035 807.3020 824.9093 890.6886 924.6789 957.2045 994.6201 1006.3007 1065.8226 1096.5896 1124.3733 1157.4699 1178.7502 1240.1435 1257.0587 1276.1171 1314.9052 1373.3938 1404.1348 1411.7408 1429.9494 1479.7297 1491.9570 1528.8729 1558.0839 1767.6375 3041.6086 3062.7045 3083.5214 3121.6700 3176.3651 3179.6390 3281.8846 3902.4474 Zero-point correction (Hartree): 0.141234 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09474952 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98480473 T1 diagnostic: 0.026573 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94493231 E(MP3/Aug-CC-pVTZ) (Hartree): -624.95668543 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96641151 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97301496 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.75166502 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72714483 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96538601 Electronic state : 2-A Cartesian coordinates (Angs): C -2.362581 -1.190984 -0.099832 C -1.344419 -0.253070 -0.725330 C -0.421584 0.561034 0.127997 O -1.808522 1.020160 -0.980858 C -0.620220 0.786308 1.457053 C 0.763708 1.170101 -0.579920 O 2.000261 0.873165 0.087270 N 2.382278 -0.455576 0.006993 O 1.692123 -1.190296 -0.644066 O 3.376559 -0.695300 0.611696 O -3.250060 -0.518260 0.760150 H -2.908462 -1.683299 -0.911414 H -1.848531 -1.961731 0.475614 H -0.813165 -0.725598 -1.555939 H -3.434415 0.338109 0.355468 H -1.475340 0.374961 1.970604 H 0.090883 1.381701 2.014330 H 0.809328 0.853297 -1.618556 H 0.731447 2.255505 -0.532401 Rotational constants (GHz): 2.3499300 0.6233000 0.5944800 Vibrational harmonic frequencies (cm-1): i497.0056 51.8001 60.6128 80.6050 127.3727 160.5063 206.2210 282.4586 298.1301 310.8128 381.6714 441.0533 452.9066 486.9250 597.3144 664.0865 699.6803 734.8469 808.6059 825.1442 919.2458 925.9312 929.0030 960.3128 1000.5577 1027.1113 1068.1980 1113.6726 1162.9552 1194.5054 1242.9421 1278.9499 1314.3672 1355.0960 1371.9280 1408.3118 1421.4092 1433.8762 1445.1528 1492.2939 1512.1868 1541.2982 1764.5298 3034.7569 3066.1959 3107.9195 3120.7290 3170.0218 3175.8320 3279.8706 3812.9179 Zero-point correction (Hartree): 0.141982 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95892288 Electronic state : 2-A Cartesian coordinates (Angs): C -2.337861 -1.124131 -0.314328 C -1.353227 -0.071557 -0.772700 C -0.421569 0.632718 0.164810 O -1.790901 1.221598 -0.904657 C -0.644363 0.796676 1.497888 C 0.801895 1.243020 -0.473817 O 2.016495 0.822859 0.171763 N 2.330437 -0.509337 -0.021337 O 1.617119 -1.147482 -0.745851 O 3.300218 -0.855461 0.573105 O -3.061122 -0.708029 0.823765 H -3.011459 -1.312306 -1.155867 H -1.775087 -2.042794 -0.115404 H -0.809299 -0.458957 -1.641777 H -3.857510 -1.235155 0.902261 H -1.529604 0.402174 1.967824 H 0.074478 1.341114 2.096226 H 0.846910 1.023912 -1.537333 H 0.824771 2.319127 -0.322690 Rotational constants (GHz): 2.1632900 0.6439800 0.6063200 Vibrational harmonic frequencies (cm-1): i509.0298 52.7842 56.3716 78.5579 108.2257 130.0189 175.6960 205.7250 277.6215 293.3620 308.4829 377.9256 444.8591 473.2038 592.0205 660.7098 685.0149 731.2868 815.9695 828.1311 912.4121 916.7547 930.7122 966.0386 1001.5376 1028.0735 1065.8980 1136.8401 1178.6482 1188.3277 1239.2989 1281.8156 1301.9334 1322.6492 1373.0056 1412.8496 1426.5730 1447.8051 1469.8497 1494.0029 1506.7117 1547.1846 1760.6506 3024.0655 3039.3576 3069.0432 3120.9322 3174.5649 3176.4864 3298.7160 3908.7415 Zero-point correction (Hartree): 0.141286 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96169173 Electronic state : 2-A Cartesian coordinates (Angs): C -2.388157 -0.768652 0.603967 C -1.413329 -0.100374 -0.335791 C -0.294558 0.744902 0.179353 O -1.801576 1.146977 -0.787067 C -0.269658 1.299212 1.422338 C 0.824580 1.026023 -0.793581 O 2.113238 0.737825 -0.230933 N 2.353156 -0.612624 -0.030628 O 3.401251 -0.830865 0.484684 O 1.505661 -1.381977 -0.389280 O -3.555216 -1.128291 -0.103858 H -1.957837 -1.687862 1.000017 H -2.631136 -0.103206 1.436031 H -1.087619 -0.780330 -1.127941 H -3.939138 -0.326257 -0.471238 H -1.059035 1.134962 2.138042 H 0.559685 1.926206 1.720592 H 0.685741 0.479073 -1.722369 H 0.897107 2.089752 -1.004830 Rotational constants (GHz): 2.2162100 0.6103000 0.5530300 Vibrational harmonic frequencies (cm-1): i523.2492 38.2967 65.9229 76.5692 94.1452 141.8589 171.1272 271.1672 298.5044 335.5226 376.2073 400.4896 436.9639 522.6867 537.2677 578.9092 664.1470 726.3274 821.4389 879.9463 900.1872 903.7515 928.2185 980.6527 997.5678 1063.5934 1085.9775 1112.2036 1155.9799 1185.6281 1231.9089 1278.2270 1317.1282 1361.5385 1375.2200 1403.0529 1411.4287 1428.2329 1470.5051 1492.5686 1500.3760 1553.1520 1765.6750 3057.5319 3067.2774 3121.8836 3127.9037 3177.0492 3180.1935 3284.8838 3855.6502 Zero-point correction (Hartree): 0.141731 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95888793 Electronic state : 2-A Cartesian coordinates (Angs): C -2.386929 -0.641193 0.613306 C -1.428140 0.007467 -0.360517 C -0.290102 0.825574 0.159620 O -1.759348 1.253748 -0.840169 C -0.278858 1.382000 1.401302 C 0.857398 1.059003 -0.790186 O 2.121071 0.695717 -0.210484 N 2.286398 -0.664617 -0.017398 O 1.408388 -1.388245 -0.400084 O 3.310699 -0.942366 0.516998 O -3.467768 -1.253541 -0.057041 H -1.839277 -1.357668 1.235375 H -2.824953 0.121122 1.255075 H -1.100413 -0.698391 -1.132575 H -3.147401 -2.011139 -0.552427 H -1.092539 1.239310 2.095206 H 0.557505 1.988479 1.721233 H 0.706030 0.531449 -1.728163 H 0.991720 2.119539 -0.986840 Rotational constants (GHz): 2.0409400 0.6352700 0.5623900 Vibrational harmonic frequencies (cm-1): i543.7211 42.6322 66.1720 76.7905 98.2753 148.4284 168.2872 255.0092 271.0358 298.7990 346.9655 377.5336 440.3684 512.3756 532.1742 582.1054 664.9694 726.4638 821.8287 872.3057 892.8566 918.6289 930.8778 982.9954 997.1495 1049.7546 1074.4043 1124.7681 1161.7041 1184.1852 1221.7092 1277.7531 1319.4495 1368.6554 1374.0018 1402.0594 1411.8978 1427.5742 1466.5162 1492.3129 1500.3251 1554.2868 1763.4464 3033.3007 3036.8897 3121.0636 3134.6340 3176.0040 3177.8874 3279.3878 3879.5790 Zero-point correction (Hartree): 0.141334 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95905048 Electronic state : 2-A Cartesian coordinates (Angs): C -2.399659 -0.652150 0.588576 C -1.442985 0.017644 -0.365629 C -0.287989 0.795084 0.175352 O -1.762108 1.290424 -0.784647 C -0.250631 1.297342 1.439218 C 0.848787 1.053244 -0.781604 O 2.121340 0.703989 -0.214875 N 2.303968 -0.656503 -0.031113 O 1.431624 -1.387011 -0.410841 O 3.336133 -0.924468 0.494152 O -3.404941 -1.251342 -0.204569 H -1.854266 -1.400624 1.174072 H -2.823598 0.097624 1.261341 H -1.149572 -0.665231 -1.167907 H -4.086105 -1.616880 0.362827 H -1.057542 1.137106 2.137259 H 0.599872 1.875534 1.773779 H 0.697161 0.530937 -1.722511 H 0.964750 2.117339 -0.970322 Rotational constants (GHz): 2.0801600 0.6306200 0.5615700 Vibrational harmonic frequencies (cm-1): i549.3520 39.5766 66.4299 77.5046 101.0890 145.3639 169.1281 209.1833 274.8392 297.6964 351.0288 374.6952 438.5415 505.9898 536.3840 582.9354 664.3265 726.2978 821.8026 874.5010 892.4554 922.0422 929.4304 979.5871 999.4527 1062.3447 1107.7707 1116.5533 1144.2205 1183.7082 1249.0143 1278.3034 1282.5411 1319.4417 1373.2330 1403.4495 1412.0027 1430.6698 1487.1171 1493.0296 1513.5921 1553.5787 1763.7382 3028.3461 3063.9776 3085.2537 3121.4087 3176.3249 3178.0607 3278.8489 3900.4065 Zero-point correction (Hartree): 0.141217 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95779008 Electronic state : 2-A Cartesian coordinates (Angs): C 2.707545 -0.607228 -0.510634 C 1.524646 -0.176091 0.320084 C 0.603954 0.885420 -0.193127 O 1.722903 0.837198 1.228231 C 0.991585 1.838604 -1.088992 C -0.799948 0.840522 0.327380 O -1.434122 -0.224308 -0.412046 N -2.741626 -0.466695 -0.033895 O -3.202206 0.224705 0.830277 O -3.248432 -1.355671 -0.640745 O 3.409471 -1.563304 0.257994 H 2.348291 -1.037487 -1.451678 H 3.333553 0.262272 -0.725949 H 0.990348 -1.044190 0.718140 H 4.220219 -1.806340 -0.192860 H 2.001437 1.883354 -1.465700 H 0.294297 2.594543 -1.420449 H -0.810997 0.606801 1.389090 H -1.333373 1.771592 0.148710 Rotational constants (GHz): 2.0891500 0.5260700 0.4799700 Vibrational harmonic frequencies (cm-1): i565.7648 36.7914 52.1275 84.1825 105.7621 140.5913 181.6543 198.6040 231.9183 251.2124 344.0971 387.4995 442.6627 497.4407 521.1205 577.5159 648.5427 754.3853 821.5306 872.5153 883.2461 918.3441 955.4458 994.5766 1018.3221 1073.1660 1104.4095 1116.2453 1142.4752 1179.7695 1247.9022 1255.1743 1280.4002 1320.6390 1351.5182 1405.0490 1407.1341 1447.5969 1489.0825 1512.2241 1514.6888 1556.5501 1762.1469 3030.3045 3056.3119 3086.4561 3107.4801 3169.3335 3182.9138 3283.7806 3898.7553 Zero-point correction (Hartree): 0.141022 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95895493 Electronic state : 2-A Cartesian coordinates (Angs): C 2.809617 0.692864 -0.360502 C 1.541538 -0.048439 -0.726037 C 0.765990 -0.763518 0.335019 O 1.683051 -1.360581 -1.104901 C 1.321854 -1.189968 1.506753 C -0.690616 -0.967762 0.050520 O -1.290987 0.332018 0.236813 N -2.644788 0.367239 -0.037753 O -3.168928 -0.661428 -0.360711 O -3.121842 1.449834 0.090573 O 2.547764 1.840189 0.416497 H 3.456379 0.046315 0.229089 H 3.347063 0.937414 -1.281811 H 0.887193 0.547455 -1.374327 H 2.043683 2.474556 -0.099161 H 2.364558 -1.029636 1.729772 H 0.722279 -1.712478 2.237864 H -0.843974 -1.295794 -0.974658 H -1.146422 -1.677822 0.736833 Rotational constants (GHz): 1.9440200 0.5892000 0.5217900 Vibrational harmonic frequencies (cm-1): i539.2636 38.6040 52.5912 65.2053 79.5782 142.5405 182.8935 228.9405 245.2941 271.8836 357.0371 404.7991 445.2486 484.7346 538.2565 567.2299 640.6621 749.7224 805.9946 821.8159 875.0862 952.2417 975.8062 1005.2121 1015.6001 1062.1271 1071.6463 1131.0639 1141.3671 1182.1292 1223.3552 1255.6539 1310.5743 1350.6441 1368.4750 1391.4595 1405.6168 1444.4642 1467.5154 1513.9646 1518.8385 1559.1193 1760.4440 3022.9069 3051.1936 3109.1913 3138.3543 3169.6180 3187.0961 3288.7839 3877.7787 Zero-point correction (Hartree): 0.141133 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96008077 Electronic state : 2-A Cartesian coordinates (Angs): C 2.818448 0.697039 -0.352197 C 1.586314 -0.094995 -0.729032 C 0.769077 -0.737374 0.356449 O 1.752063 -1.429673 -0.997875 C 1.283223 -1.088710 1.569849 C -0.677177 -0.960016 0.035114 O -1.297156 0.325460 0.244842 N -2.647725 0.351783 -0.058188 O -3.144038 -0.668926 -0.443323 O -3.145765 1.417626 0.114082 O 2.471605 1.957766 0.172976 H 3.442985 0.116416 0.331913 H 3.404450 0.881227 -1.251867 H 0.956949 0.449905 -1.440131 H 1.913351 1.834230 0.946289 H 2.324110 -0.936696 1.810447 H 0.657016 -1.561543 2.312709 H -0.800830 -1.264793 -1.001159 H -1.136951 -1.694911 0.692400 Rotational constants (GHz): 1.9350600 0.5904300 0.5218300 Vibrational harmonic frequencies (cm-1): i550.7648 39.6961 52.3242 67.0115 87.3386 141.7568 186.7559 233.1487 268.1041 329.2818 347.2949 405.6886 447.6050 491.7218 534.4937 576.2567 643.8133 746.6749 798.0909 820.9879 882.9291 946.5827 974.7938 995.1175 1018.4890 1074.4162 1109.0231 1120.1684 1143.3350 1167.4679 1232.7922 1250.4936 1305.9387 1339.1985 1352.9256 1402.5280 1406.4399 1441.8843 1465.0200 1516.1683 1520.9630 1561.4595 1764.6125 3048.3397 3063.2144 3107.9311 3124.9089 3169.0460 3183.4644 3282.4730 3856.8918 Zero-point correction (Hartree): 0.141354 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95868584 Electronic state : 2-A Cartesian coordinates (Angs): C 2.846935 0.630166 -0.361092 C 1.569878 -0.091548 -0.715619 C 0.749093 -0.729927 0.361883 O 1.697230 -1.424738 -1.019364 C 1.260236 -1.100766 1.570544 C -0.699257 -0.938511 0.039114 O -1.318001 0.347890 0.247753 N -2.665852 0.372378 -0.053202 O -3.166051 -0.650823 -0.429821 O -3.165178 1.439808 0.110024 O 2.487348 1.851726 0.247836 H 3.454148 0.003178 0.297065 H 3.410367 0.786875 -1.285796 H 0.954417 0.490869 -1.408120 H 3.259010 2.415936 0.322876 H 2.296858 -0.940170 1.820614 H 0.629663 -1.576646 2.307590 H -0.824909 -1.241746 -0.997239 H -1.162682 -1.672336 0.695022 Rotational constants (GHz): 1.9702200 0.5821000 0.5178000 Vibrational harmonic frequencies (cm-1): i535.1828 34.2779 51.0324 65.0795 78.2015 140.6174 183.0954 190.2754 237.4799 277.0946 349.7739 405.6473 444.1353 494.3908 533.4677 566.1723 641.5727 748.6173 805.2433 822.1607 876.8142 952.5756 981.3544 1001.2825 1020.6980 1073.6359 1098.1973 1126.4099 1149.8552 1180.5947 1241.2080 1254.8686 1256.9450 1310.5608 1353.0676 1405.6996 1410.4611 1446.2218 1484.3996 1515.7494 1531.4156 1562.7945 1759.6159 3043.3809 3052.7485 3084.7363 3108.0324 3168.8597 3186.4252 3287.5125 3902.0978 Zero-point correction (Hartree): 0.141011 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96387605 Electronic state : 2-A Cartesian coordinates (Angs): C -2.612953 1.223803 -0.024060 C -1.400565 0.511478 0.552585 C -0.688880 -0.563088 -0.213108 O -1.681236 -0.609273 1.301592 C -1.254779 -1.260535 -1.243910 C 0.731347 -0.813317 0.196658 O 1.476173 0.290276 -0.361149 N 2.822651 0.272910 -0.046369 O 3.220552 -0.641084 0.619289 O 3.421527 1.196875 -0.496673 O -3.653943 0.332012 -0.338886 H -2.946215 1.964802 0.710055 H -2.333671 1.754041 -0.934787 H -0.701481 1.212768 1.017752 H -3.678187 -0.328388 0.364144 H -2.275448 -1.082163 -1.543546 H -0.678914 -2.013315 -1.763671 H 0.831072 -0.810779 1.279189 H 1.114676 -1.747834 -0.206927 Rotational constants (GHz): 2.7593500 0.5035800 0.4859400 Vibrational harmonic frequencies (cm-1): i521.9898 40.5555 54.8899 74.3528 139.2288 152.9107 180.1231 246.1963 255.7153 302.6975 385.3801 449.8569 458.1194 469.3090 583.2415 643.9678 710.5070 759.0067 801.6030 821.4898 909.9770 922.5702 951.7683 983.0935 1020.8744 1027.6814 1072.6063 1113.5023 1155.0654 1195.8934 1242.3782 1260.7714 1311.4819 1350.5505 1359.4551 1404.8992 1432.1155 1436.3907 1452.4934 1512.2380 1514.8605 1544.8891 1762.8309 3035.2399 3061.3829 3109.4415 3112.5183 3170.5143 3177.1703 3287.7979 3814.4760 Zero-point correction (Hartree): 0.141784 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95780510 Electronic state : 2-A Cartesian coordinates (Angs): C -2.561153 1.222993 0.176242 C -1.400267 0.385297 0.663313 C -0.697177 -0.626793 -0.190699 O -1.662373 -0.781950 1.329996 C -1.283095 -1.315161 -1.215930 C 0.743360 -0.854078 0.156180 O 1.437968 0.309753 -0.344304 N 2.791055 0.316706 -0.069415 O 3.240032 -0.627012 0.518224 O 3.347195 1.290385 -0.469122 O -3.506160 0.449410 -0.529297 H -3.013163 1.676758 1.063582 H -2.157614 2.025868 -0.449859 H -0.681593 1.044164 1.166128 H -4.342955 0.915868 -0.553291 H -2.324135 -1.177234 -1.453442 H -0.702504 -2.034101 -1.776798 H 0.877403 -0.921604 1.233182 H 1.143871 -1.744890 -0.322205 Rotational constants (GHz): 2.5570900 0.5150900 0.4919700 Vibrational harmonic frequencies (cm-1): i534.3646 42.6689 49.8595 55.4818 67.5413 133.3201 145.5889 196.7537 238.5512 262.7966 293.9331 387.8835 450.1345 456.2021 575.1879 642.3397 689.6868 759.2959 811.9443 822.0969 898.5496 914.1100 955.0800 986.8073 1020.9254 1029.1659 1070.0547 1138.3054 1172.1603 1188.1908 1240.1998 1260.0426 1305.3380 1322.3471 1352.4906 1406.6504 1444.4683 1450.8420 1473.4320 1508.2577 1514.2347 1548.5721 1758.6208 3020.4802 3035.5763 3070.6204 3108.3150 3169.1550 3183.5520 3305.1029 3909.7962 Zero-point correction (Hartree): 0.140888 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96049765 Electronic state : 2-A Cartesian coordinates (Angs): C 2.687437 -0.685729 -0.599976 C 1.494516 -0.271296 0.228215 C 0.600276 0.851312 -0.193474 O 1.751049 0.677908 1.196470 C 0.992862 1.863221 -1.021964 C -0.793681 0.808197 0.356056 O -1.466295 -0.201183 -0.424016 N -2.770558 -0.437875 -0.026996 O -3.194932 0.215200 0.884071 O -3.309420 -1.282283 -0.667931 O 3.588941 -1.414645 0.204018 H 2.374163 -1.345991 -1.407744 H 3.174344 0.192368 -1.031014 H 0.935295 -1.138591 0.591898 H 3.864577 -0.848947 0.931861 H 1.993877 1.918960 -1.418175 H 0.304211 2.656033 -1.276328 H -0.786083 0.518258 1.403979 H -1.309687 1.758817 0.240459 Rotational constants (GHz): 2.2175000 0.5128700 0.4754500 Vibrational harmonic frequencies (cm-1): i544.0517 37.1789 52.0192 75.5499 103.5225 140.9969 186.4748 195.0280 250.9014 334.3957 374.0464 392.0528 445.1871 513.5760 519.2282 576.4865 648.8434 754.4961 821.1281 878.0097 888.7066 902.7855 954.4297 993.0604 1018.1338 1074.6376 1087.9321 1110.8820 1149.7417 1187.6910 1230.8395 1255.7138 1316.5239 1350.2829 1363.1298 1403.0757 1406.2765 1445.2226 1473.0427 1500.7757 1515.1773 1558.1571 1764.4049 3055.2022 3065.2543 3108.8350 3127.8895 3169.7346 3187.4194 3290.3769 3856.3931 Zero-point correction (Hartree): 0.141499 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95745166 Electronic state : 2-A Cartesian coordinates (Angs): C 2.700678 -0.615319 -0.518544 C 1.513671 -0.181123 0.313136 C 0.607974 0.901308 -0.187046 O 1.712750 0.811863 1.240685 C 1.016088 1.867201 -1.060989 C -0.802400 0.860665 0.315842 O -1.422124 -0.225185 -0.405663 N -2.732735 -0.467118 -0.036909 O -3.209623 0.245670 0.800269 O -3.224026 -1.378435 -0.623160 O 3.522238 -1.518528 0.188992 H 2.345774 -1.044535 -1.461525 H 3.325230 0.248308 -0.738959 H 0.951646 -1.043406 0.692885 H 3.059745 -2.352558 0.300524 H 2.031620 1.911226 -1.421798 H 0.329856 2.635306 -1.387233 H -0.826595 0.651549 1.382582 H -1.337903 1.784458 0.108517 Rotational constants (GHz): 2.0800500 0.5270600 0.4782900 Vibrational harmonic frequencies (cm-1): i564.3214 36.3514 51.2951 80.7115 105.3532 140.2039 180.8344 199.9127 248.5023 283.9320 343.7159 386.1591 444.1734 503.7289 515.6895 576.3095 648.3671 754.3046 821.2590 872.5002 882.2515 913.1745 955.1967 993.0068 1015.3717 1060.6437 1074.1066 1122.4333 1156.1915 1179.9178 1222.0543 1255.2026 1318.7412 1350.7307 1372.2116 1401.1907 1405.7227 1444.9681 1469.7942 1498.7461 1513.4571 1556.7574 1762.1557 3023.7998 3039.5036 3107.3346 3136.8405 3168.3765 3184.5728 3285.7695 3879.1684 Zero-point correction (Hartree): 0.141116 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------- TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmm 4.797e+42 0.24 0.24 3.204e+42 19.4 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtpm 3.689e+42 0.21 0.21 2.601e+42 15.7 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmm 2.172e+42 0.00 0.00 2.172e+42 13.1 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtmm 3.536e+42 0.53 0.53 1.433e+42 8.67 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtmm 5.709e+42 0.85 0.85 1.359e+42 8.22 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpm 5.240e+42 0.87 0.87 1.196e+42 7.24 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmm 7.275e+42 1.29 1.29 8.218e+41 4.97 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttp 6.097e+42 1.33 1.33 6.504e+41 3.93 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpm 3.211e+42 1.23 1.23 4.000e+41 2.42 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptmm 2.295e+42 1.16 1.16 3.229e+41 1.95 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttp 8.449e+42 2.03 2.03 2.734e+41 1.65 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpmpm 7.762e+42 2.18 2.18 1.961e+41 1.19 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpt 1.102e+43 2.61 2.61 1.343e+41 0.812 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtmp 3.689e+42 2.00 2.00 1.257e+41 0.761 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpp 9.962e+42 2.65 2.65 1.134e+41 0.686 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpt 9.099e+42 2.61 2.61 1.118e+41 0.676 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpt 1.056e+43 2.70 2.70 1.107e+41 0.67 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmt 4.087e+42 2.15 2.15 1.092e+41 0.66 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpt 3.719e+42 2.14 2.14 1.000e+41 0.605 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttp 5.224e+42 2.38 2.38 9.410e+40 0.569 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptmpp 1.146e+43 2.85 2.85 9.363e+40 0.566 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttp 1.104e+43 2.83 2.83 9.257e+40 0.56 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpp 8.678e+42 2.75 2.75 8.360e+40 0.506 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttt 6.929e+42 2.62 2.62 8.282e+40 0.501 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpp 4.040e+42 2.33 2.33 7.892e+40 0.477 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmppp 3.918e+42 2.34 2.34 7.527e+40 0.455 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmmtp 8.420e+42 2.86 2.86 6.699e+40 0.405 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttp 3.980e+42 2.58 2.58 5.065e+40 0.306 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmt 8.911e+42 3.12 3.12 4.626e+40 0.28 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttm 7.107e+42 3.01 3.01 4.429e+40 0.268 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmm 4.931e+42 3.01 3.01 3.036e+40 0.184 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttt 8.682e+42 3.41 3.41 2.731e+40 0.165 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmp 9.622e+42 3.53 3.53 2.478e+40 0.15 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmt 1.156e+43 3.69 3.69 2.261e+40 0.137 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttm 1.787e+43 3.97 3.97 2.208e+40 0.134 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttt 1.215e+43 3.75 3.75 2.152e+40 0.13 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpm 1.220e+43 3.80 3.80 1.984e+40 0.12 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpp 1.278e+43 3.95 3.95 1.610e+40 0.0974 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttm 8.786e+42 3.80 3.80 1.425e+40 0.0862 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpm 1.039e+43 3.95 3.95 1.314e+40 0.0795 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpt 6.880e+42 3.81 3.81 1.109e+40 0.0671 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttt 1.532e+43 4.33 4.33 1.023e+40 0.0619 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttt 6.785e+42 3.99 3.99 8.104e+39 0.049 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpp 8.211e+42 4.14 4.14 7.557e+39 0.0457 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmptpm 4.265e+42 3.77 3.77 7.282e+39 0.0441 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmp 2.227e+42 3.44 3.44 6.676e+39 0.0404 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttm 1.453e+43 4.64 4.64 5.700e+39 0.0345 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttp 5.854e+42 4.19 4.19 4.955e+39 0.03 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttt 1.025e+43 4.57 4.57 4.543e+39 0.0275 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttm 9.197e+42 4.83 4.83 2.647e+39 0.016 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttm 4.615e+42 4.64 4.64 1.819e+39 0.011 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpm 5.852e+42 5.13 5.13 1.004e+39 0.00608 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpp 1.073e+43 5.60 5.60 8.391e+38 0.00508 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttt 7.490e+42 5.52 5.52 6.702e+38 0.00405 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttm 6.025e+42 6.22 6.22 1.640e+38 0.000992 Total 1.653e+43 100 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96346743 Electronic state : 2-A Cartesian coordinates (Angs): C 1.704075 -1.250045 -0.768739 C 1.659435 0.273552 -0.734583 C 0.579251 0.999629 0.011903 O 2.370060 0.851179 0.291666 C 0.295040 2.299163 -0.309852 C -0.194427 0.288749 1.085188 O -1.023005 -0.748876 0.528442 N -2.181176 -0.301457 -0.082481 O -2.785366 -1.169889 -0.626172 O -2.447129 0.865492 0.002454 O 1.794513 -1.812487 0.516167 H 0.806911 -1.645924 -1.242482 H 2.567282 -1.535628 -1.378965 H 1.850655 0.697472 -1.724685 H 2.476560 -1.323558 0.990129 H 0.865491 2.813674 -1.069375 H -0.488564 2.837860 0.201983 H 0.465424 -0.264351 1.742646 H -0.808346 0.981014 1.654157 Rotational constants (GHz): 1.7529500 0.8474200 0.6603400 Vibrational harmonic frequencies (cm-1): i509.5487 43.6640 64.2423 95.3567 130.8986 172.1454 219.2787 266.9953 303.4460 333.4477 366.2531 442.1849 467.8588 504.6407 558.9621 671.9518 694.7655 719.8608 790.5131 822.5463 885.1513 919.1912 927.8899 962.3596 995.3192 1023.3704 1075.6354 1116.4380 1154.4202 1206.5363 1265.7722 1284.2733 1328.0453 1351.3440 1363.9226 1396.6956 1420.3323 1430.8279 1448.1459 1484.4667 1510.0024 1538.2877 1758.9332 3033.3678 3058.2843 3125.6816 3136.4707 3175.1003 3209.0058 3278.9134 3827.9318 Zero-point correction (Hartree): 0.142069 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96378373 Electronic state : 2-A Cartesian coordinates (Angs): C -1.591906 1.508910 0.182419 C -1.816880 0.107497 -0.361550 C -0.792630 -0.961044 -0.109198 O -2.502916 -0.761123 0.451629 C -0.682183 -2.027568 -0.955906 C 0.107606 -0.821753 1.081279 O 1.012682 0.289924 0.909686 N 2.042595 0.063296 0.003779 O 2.275872 -1.067074 -0.304758 O 2.575458 1.070514 -0.342954 O -0.710190 2.245956 -0.629729 H -2.553814 2.022380 0.166249 H -1.262484 1.466858 1.222834 H -2.151926 0.138848 -1.402165 H 0.195042 2.062999 -0.361115 H -1.343097 -2.122114 -1.805030 H 0.048866 -2.803458 -0.781469 H -0.455408 -0.542085 1.966549 H 0.673369 -1.728325 1.274432 Rotational constants (GHz): 1.5968900 0.9414000 0.7011900 Vibrational harmonic frequencies (cm-1): i535.0906 43.7830 63.4281 103.0470 128.9040 146.9240 221.2269 267.6567 301.8379 353.2374 391.0395 433.3812 451.7799 486.5030 541.4311 575.3367 672.6584 700.0743 775.1818 822.6316 886.7796 919.9539 949.8959 980.6809 1004.7275 1064.5145 1093.8166 1126.2740 1140.4654 1184.1259 1247.4537 1277.4729 1321.7943 1343.9360 1363.5770 1389.4846 1404.7662 1430.3509 1455.5893 1492.0689 1512.7582 1543.9788 1767.7310 3059.4457 3071.1325 3117.4921 3133.1825 3176.5547 3189.3991 3279.5911 3861.7074 Zero-point correction (Hartree): 0.141863 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95888624 Electronic state : 2-A Cartesian coordinates (Angs): C 1.715011 -1.157618 -0.074883 C 1.620371 0.324577 -0.385266 C 0.368479 1.075014 -0.044547 O 2.068083 1.199189 0.572946 C 0.025672 2.200121 -0.739701 C -0.483941 0.569523 1.083361 O -1.131767 -0.672979 0.750126 N -2.228546 -0.550613 -0.089133 O -2.606981 0.555260 -0.354157 O -2.664621 -1.599976 -0.438616 O 3.044843 -1.611166 -0.206655 H 1.432573 -1.344958 0.959163 H 1.030543 -1.712920 -0.723627 H 1.988248 0.538770 -1.396193 H 3.303051 -1.583833 -1.131050 H 0.659893 2.569700 -1.532097 H -0.869650 2.752202 -0.494719 H 0.132432 0.300555 1.935974 H -1.227290 1.302454 1.383527 Rotational constants (GHz): 1.7188200 0.7467500 0.5878500 Vibrational harmonic frequencies (cm-1): i544.0960 38.7524 65.0056 111.3596 113.8845 153.4110 173.7303 240.1006 257.1386 299.6822 356.9989 399.9288 453.9201 516.2534 518.8483 575.3074 674.8248 710.8137 820.7099 858.4143 885.6298 904.4802 926.0679 972.5477 1002.7949 1056.2041 1075.5151 1122.7379 1157.4507 1207.6462 1224.5334 1284.6744 1333.1028 1348.4766 1376.5819 1396.4507 1403.6043 1438.1655 1462.4212 1494.1109 1498.9019 1542.8613 1763.9299 3022.4044 3047.3786 3128.4029 3142.4247 3175.8828 3185.6655 3278.9957 3880.3985 Zero-point correction (Hartree): 0.141428 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96192857 Electronic state : 2-A Cartesian coordinates (Angs): C 1.727325 -1.180178 -0.160657 C 1.598671 0.302238 -0.444922 C 0.368515 1.051943 -0.037168 O 2.094160 1.134289 0.536721 C 0.030835 2.212280 -0.675311 C -0.468715 0.515015 1.087246 O -1.140510 -0.703521 0.717714 N -2.259724 -0.530575 -0.083949 O -2.618565 0.591638 -0.304386 O -2.730840 -1.558207 -0.450006 O 3.078218 -1.565944 -0.294867 H 1.349390 -1.415032 0.837126 H 1.157356 -1.755515 -0.889097 H 1.946263 0.540488 -1.454009 H 3.599120 -1.071826 0.345062 H 0.654086 2.603801 -1.465864 H -0.850631 2.766816 -0.388961 H 0.158592 0.205369 1.917608 H -1.195605 1.246098 1.429248 Rotational constants (GHz): 1.7744100 0.7329700 0.5822500 Vibrational harmonic frequencies (cm-1): i519.1909 39.6092 66.7442 104.2432 110.7465 154.3644 170.5127 251.0381 299.0271 355.2596 365.3198 411.8225 454.3153 516.1262 522.2811 572.5483 674.3649 710.3375 819.9731 861.4765 891.4952 896.4977 924.7510 976.0259 1002.1238 1073.8486 1089.5659 1109.6451 1145.8567 1210.0567 1239.7355 1282.8666 1329.5907 1347.5308 1366.0917 1396.9468 1406.1159 1437.5632 1463.1041 1490.9156 1500.2968 1542.7167 1765.5414 3058.4574 3069.4222 3128.5328 3132.2907 3175.8449 3185.6041 3279.4057 3859.9888 Zero-point correction (Hartree): 0.141790 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95949285 Electronic state : 2-A Cartesian coordinates (Angs): C 1.689417 -1.152853 -0.073655 C 1.618283 0.325130 -0.384401 C 0.373203 1.085718 -0.045810 O 2.071959 1.194091 0.578962 C 0.042947 2.212678 -0.744114 C -0.486925 0.595275 1.082844 O -1.129019 -0.655547 0.767982 N -2.214399 -0.553311 -0.088218 O -2.641918 -1.611263 -0.423420 O -2.593386 0.545526 -0.379018 O 3.019903 -1.544915 -0.346062 H 1.430787 -1.327167 0.973762 H 0.976266 -1.690615 -0.706372 H 1.998224 0.523767 -1.390374 H 3.129941 -2.472242 -0.127395 H 0.682084 2.572975 -1.536722 H -0.846626 2.775021 -0.501303 H 0.123550 0.342144 1.944465 H -1.235293 1.330471 1.364726 Rotational constants (GHz): 1.7070000 0.7553100 0.5926500 Vibrational harmonic frequencies (cm-1): i547.2105 37.7544 65.7742 110.7982 119.0409 156.2559 177.9062 228.9016 259.8261 300.8001 353.9125 401.1986 453.9172 506.5321 520.1994 575.4650 674.5515 711.1945 820.9601 856.7470 886.3448 909.5954 926.2291 972.5528 1001.3868 1074.4898 1101.4204 1118.1109 1146.3231 1200.9164 1255.2765 1284.9745 1289.4170 1333.6097 1348.5334 1396.1009 1406.7365 1442.7422 1482.5622 1494.1760 1507.7816 1543.1137 1763.6612 3036.9770 3063.4049 3090.4434 3128.6666 3176.1588 3185.3213 3279.4422 3898.1785 Zero-point correction (Hartree): 0.141420 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95787855 Electronic state : 2-A Cartesian coordinates (Angs): C -2.004208 -1.093725 -0.286592 C -1.450899 0.235506 -0.765046 C -0.558424 1.015347 0.154344 O -0.255597 0.205872 -1.441727 C -0.454681 2.368859 0.027123 C 0.206462 0.304789 1.247691 O 0.978112 -0.807371 0.803958 N 2.075236 -0.453508 0.017929 O 2.383724 0.701707 -0.001716 O 2.580397 -1.386040 -0.512847 O -3.162945 -0.904006 0.500272 H -2.313784 -1.666231 -1.159740 H -1.236354 -1.671376 0.231643 H -2.235576 0.838880 -1.231423 H -2.926561 -0.477262 1.327123 H -1.031666 2.895460 -0.718934 H 0.233360 2.935805 0.638172 H 0.839041 1.013650 1.777485 H -0.474138 -0.160324 1.961529 Rotational constants (GHz): 1.8208200 0.8048900 0.6993700 Vibrational harmonic frequencies (cm-1): i553.7344 50.3091 80.6158 86.6497 115.7228 132.0408 211.4858 242.9525 287.0508 332.3159 357.9045 401.2189 472.9363 498.5242 529.5834 582.0203 664.8418 716.0155 776.0196 817.8497 893.4580 913.7475 931.0496 987.0406 1007.2236 1102.4689 1103.9292 1110.8341 1144.4263 1171.8215 1250.0997 1289.0088 1331.7763 1344.8785 1363.2871 1393.9032 1403.7817 1437.5320 1459.7365 1492.6228 1523.5622 1548.0052 1782.5876 3052.5341 3081.4822 3092.3596 3133.4219 3145.8624 3172.8186 3274.1875 3878.1195 Zero-point correction (Hartree): 0.141642 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95628700 Electronic state : 2-A Cartesian coordinates (Angs): C -2.112616 -0.624938 0.522199 C -1.516281 0.472063 -0.338668 C -0.345105 1.235768 0.191443 O -0.524736 0.119311 -1.223203 C -0.088794 2.502790 -0.242435 C 0.532251 0.612387 1.253084 O 1.018259 -0.686298 0.927095 N 1.954348 -0.693736 -0.107782 O 2.195940 -1.785878 -0.501528 O 2.408844 0.361108 -0.441274 O -3.082827 -1.364682 -0.184845 H -1.336441 -1.332320 0.806585 H -2.535897 -0.176265 1.429246 H -2.300136 1.105111 -0.772889 H -3.823498 -0.794871 -0.405923 H -0.736638 2.978569 -0.963944 H 0.789229 3.037855 0.090384 H 1.361829 1.276427 1.485573 H -0.039456 0.424747 2.161747 Rotational constants (GHz): 1.6429400 0.8494900 0.6832300 Vibrational harmonic frequencies (cm-1): i566.5086 46.5401 83.2328 95.0692 114.9815 154.1539 172.8513 250.7346 261.6282 320.0197 365.3744 377.4041 470.4842 496.5933 541.8565 576.6031 665.2412 716.2844 816.0397 841.0220 886.4740 907.9636 917.2480 964.5817 1008.9316 1057.9082 1104.3487 1126.9745 1157.4421 1208.2833 1224.5906 1292.4639 1337.5449 1361.4017 1372.6144 1398.1242 1403.3744 1441.9499 1459.5733 1492.2231 1504.7619 1548.0795 1782.2131 3016.0368 3021.7578 3098.1320 3145.4285 3149.8407 3173.7095 3274.9591 3877.1703 Zero-point correction (Hartree): 0.141434 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96004602 Electronic state : 2-A Cartesian coordinates (Angs): C -2.148017 -0.552445 0.581135 C -1.543008 0.522738 -0.297307 C -0.339674 1.273148 0.175552 O -0.579782 0.090129 -1.186905 C -0.058737 2.507535 -0.331499 C 0.553079 0.681471 1.242378 O 1.004977 -0.641234 0.963566 N 1.906109 -0.716293 -0.097858 O 2.100395 -1.830028 -0.458353 O 2.382548 0.309502 -0.485564 O -3.001082 -1.371879 -0.187984 H -1.362517 -1.143242 1.056742 H -2.766181 -0.092298 1.352750 H -2.318955 1.147833 -0.748142 H -2.466890 -1.829436 -0.844044 H -0.711693 2.963149 -1.061376 H 0.839630 3.035870 -0.045270 H 1.402242 1.337289 1.421146 H 0.003290 0.548285 2.173569 Rotational constants (GHz): 1.6038900 0.8809900 0.6985800 Vibrational harmonic frequencies (cm-1): i543.7514 44.0748 84.1845 91.7691 114.9883 160.2019 170.2055 261.2234 313.4121 354.8587 379.2578 393.2450 471.4987 496.7568 549.1973 576.9145 666.3930 716.1535 816.7194 844.3418 894.7663 896.1747 918.0200 966.8596 1008.1670 1088.6231 1101.8764 1112.0566 1148.4664 1210.5736 1239.2120 1292.2849 1334.7551 1358.1544 1371.8931 1402.6732 1405.2600 1441.6659 1462.4388 1493.3287 1503.5756 1547.8748 1780.5514 3057.4596 3069.6507 3100.3109 3121.3434 3151.8189 3172.5490 3274.5031 3860.9094 Zero-point correction (Hartree): 0.141914 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95713525 Electronic state : 2-A Cartesian coordinates (Angs): C -2.098300 -0.619565 0.511765 C -1.510259 0.481418 -0.341339 C -0.341036 1.243400 0.192622 O -0.516288 0.128884 -1.227549 C -0.085533 2.511168 -0.238713 C 0.537416 0.620325 1.252803 O 1.012798 -0.684712 0.932499 N 1.943627 -0.706265 -0.106446 O 2.413155 0.340531 -0.442233 O 2.166734 -1.802915 -0.500629 O -3.144154 -1.199549 -0.242335 H -1.321619 -1.348678 0.748388 H -2.484299 -0.184409 1.441895 H -2.302397 1.100904 -0.771018 H -3.367355 -2.056629 0.124783 H -0.736172 2.988212 -0.956775 H 0.793035 3.045898 0.093349 H 1.373316 1.278711 1.478527 H -0.031588 0.441460 2.165109 Rotational constants (GHz): 1.6475300 0.8500900 0.6850200 Vibrational harmonic frequencies (cm-1): i566.0862 45.1735 83.9570 93.7025 113.9337 135.1074 156.3308 182.0615 260.1305 318.7409 367.1274 376.2327 464.2193 502.5042 535.9034 578.0668 665.2682 715.6106 815.8158 840.9481 888.8310 916.5912 919.4594 962.5711 1010.7702 1088.6366 1103.0904 1115.3152 1150.9235 1206.6489 1252.6517 1292.6042 1294.6350 1337.2443 1361.7594 1397.1272 1405.5228 1446.7010 1475.7600 1493.4194 1515.9683 1549.0395 1781.7269 3013.2961 3062.5355 3096.9584 3102.6954 3149.4138 3173.5981 3275.0979 3904.0077 Zero-point correction (Hartree): 0.141236 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09309880 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98302380 T1 diagnostic: 0.025586 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94579685 E(MP3/Aug-CC-pVTZ) (Hartree): -624.95566610 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96622837 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97103016 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74738984 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72387239 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96422051 Electronic state : 2-A Cartesian coordinates (Angs): C -0.690577 1.730882 -0.568514 C -1.770174 0.671502 -0.400649 C -1.414468 -0.759706 -0.124004 O -2.234870 0.501856 0.882345 C -2.315444 -1.748364 -0.416121 C -0.068720 -1.096639 0.443109 O 0.888461 -0.733505 -0.565160 N 2.116305 -0.315836 -0.074962 O 2.354902 -0.524338 1.077983 O 2.797409 0.186380 -0.910719 O 0.211507 1.767268 0.510563 H -0.114243 1.538567 -1.471962 H -1.198039 2.694356 -0.682225 H -2.547339 0.779345 -1.163213 H -0.306335 1.821726 1.320975 H -3.295264 -1.503301 -0.798718 H -2.079498 -2.787273 -0.237152 H 0.125657 -0.536504 1.349409 H 0.017957 -2.163397 0.644592 Rotational constants (GHz): 1.8735000 0.8462000 0.7002600 Vibrational harmonic frequencies (cm-1): i533.8857 53.6178 83.4303 103.7645 141.1603 180.0281 216.6803 254.3117 283.0371 314.8484 378.8186 408.4650 438.1643 486.5174 567.3667 642.9593 713.9475 735.4787 802.8843 818.9024 875.6034 913.4188 936.1914 970.8786 1001.0670 1038.6876 1079.3362 1111.9074 1152.8748 1204.4635 1260.1181 1266.9235 1315.6769 1345.1536 1368.0541 1400.5501 1422.1680 1431.0542 1454.6096 1496.6798 1504.5340 1539.9349 1770.0842 3039.1328 3058.2450 3107.7562 3133.2018 3176.2873 3200.5873 3278.3591 3839.8710 Zero-point correction (Hartree): 0.141970 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96024585 Electronic state : 2-A Cartesian coordinates (Angs): C -0.719921 1.763804 -0.513301 C -1.782981 0.694964 -0.337513 C -1.422910 -0.745410 -0.119783 O -2.272707 0.471253 0.921123 C -2.302191 -1.728338 -0.477846 C -0.090495 -1.078906 0.474525 O 0.870815 -0.763871 -0.554361 N 2.096428 -0.346531 -0.082569 O 2.359612 -0.566557 1.063070 O 2.764049 0.178775 -0.920467 O 0.239999 1.706490 0.519404 H -0.259395 1.625946 -1.496747 H -1.238878 2.726981 -0.502567 H -2.545919 0.825244 -1.113308 H 0.828819 2.460338 0.445197 H -3.268645 -1.478885 -0.890672 H -2.065540 -2.770581 -0.319852 H 0.102605 -0.471908 1.351106 H -0.011202 -2.136815 0.718188 Rotational constants (GHz): 1.8738000 0.8476300 0.6993300 Vibrational harmonic frequencies (cm-1): i546.3691 50.9778 72.6987 103.8363 136.0850 149.0883 203.2021 214.7373 259.5936 287.0571 325.5771 375.4274 411.6344 484.6239 575.2609 641.2508 694.7226 739.2469 807.5094 823.5084 877.2571 911.4180 948.2335 976.8753 1011.8211 1048.4270 1068.2908 1134.7647 1165.7890 1208.0196 1234.0485 1270.4318 1303.6379 1329.5053 1349.4682 1402.5002 1440.7258 1452.9112 1460.8331 1501.3554 1509.9152 1545.2597 1756.8018 3028.2240 3042.2061 3074.9177 3111.7308 3175.7174 3202.5519 3277.0860 3896.7421 Zero-point correction (Hartree): 0.141414 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96263005 Electronic state : 2-A Cartesian coordinates (Angs): C -2.886538 -0.321479 0.393163 C -1.957530 0.804531 -0.033179 C -0.501264 0.762490 0.314739 O -1.382235 0.656085 -1.271963 C 0.200237 1.937499 0.358465 C 0.138842 -0.555673 0.666434 O 1.531857 -0.412967 0.956266 N 2.352709 -0.345104 -0.167297 O 3.487002 -0.111784 0.108679 O 1.849082 -0.523600 -1.235426 O -2.441300 -1.580865 -0.043510 H -2.963212 -0.353183 1.480643 H -3.881242 -0.097464 -0.006028 H -2.416272 1.780585 0.152852 H -2.201372 -1.488130 -0.972985 H -0.286811 2.862562 0.088885 H 1.243434 1.970194 0.634597 H -0.268207 -0.947430 1.597134 H -0.013013 -1.290568 -0.114125 Rotational constants (GHz): 2.2720900 0.6674500 0.6189500 Vibrational harmonic frequencies (cm-1): i537.0906 42.0560 63.7561 73.3745 108.7502 160.2152 206.4829 267.5371 316.8817 351.6303 391.0817 401.2681 460.5982 477.9683 567.0101 657.7689 698.3884 739.9691 798.3467 820.8481 872.6399 913.0761 922.9448 937.7786 1005.0119 1018.7784 1094.8826 1111.3369 1146.2481 1207.7729 1262.7635 1296.2411 1315.2379 1354.6997 1373.6457 1398.7073 1428.5099 1431.9887 1436.6178 1460.8015 1510.6726 1533.1220 1770.3012 3035.3806 3053.4320 3107.9900 3120.6650 3182.1589 3202.0278 3282.8429 3821.8069 Zero-point correction (Hartree): 0.141734 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95567921 Electronic state : 2-A Cartesian coordinates (Angs): C 1.862985 -1.233049 0.256960 C 1.487229 0.146525 0.761554 C 0.709817 1.078066 -0.132010 O 0.308736 0.255102 1.451977 C 0.832378 2.425737 0.037790 C -0.254956 0.543030 -1.159381 O -1.608381 0.617961 -0.701440 N -2.073318 -0.516601 -0.032627 O -1.478383 -1.541972 -0.190687 O -3.061161 -0.304726 0.588496 O 2.964489 -1.170637 -0.625239 H 2.184577 -1.826289 1.112042 H 0.997752 -1.733594 -0.180350 H 2.347264 0.639065 1.226122 H 2.698591 -0.740801 -1.441657 H 1.479566 2.827293 0.803816 H 0.257536 3.119089 -0.560265 H -0.247735 1.194701 -2.031055 H -0.031450 -0.470933 -1.474602 Rotational constants (GHz): 1.7075000 0.8117800 0.6847200 Vibrational harmonic frequencies (cm-1): i537.9797 52.8983 67.2923 79.0267 105.3687 126.2800 229.0117 251.1621 272.9976 300.2581 341.5006 442.5728 483.6559 502.2804 521.7510 585.8544 673.5872 683.4443 782.0688 811.9753 897.1885 912.0025 933.0160 981.6647 1010.3195 1073.6436 1104.8165 1113.4217 1140.5490 1173.5426 1250.6966 1285.1223 1331.4167 1346.7801 1368.2520 1391.3908 1403.9374 1431.5318 1457.8217 1489.8147 1531.4524 1545.1698 1780.1237 3051.4931 3087.9227 3118.2584 3133.9044 3171.6510 3180.5821 3272.9040 3876.5073 Zero-point correction (Hartree): 0.141611 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95712522 Electronic state : 2-A Cartesian coordinates (Angs): C 1.854690 -1.228096 0.340668 C 1.521506 0.183087 0.791479 C 0.738902 1.052918 -0.145368 O 0.357079 0.345898 1.497162 C 0.835443 2.410957 -0.046339 C -0.186624 0.438939 -1.162629 O -1.557732 0.571869 -0.767692 N -2.067374 -0.486947 -0.018748 O -3.084768 -0.210616 0.527284 O -1.476788 -1.526840 -0.041423 O 2.642699 -1.221740 -0.834364 H 2.353710 -1.754206 1.158359 H 0.935837 -1.764121 0.116793 H 2.391403 0.697742 1.217317 H 3.532685 -0.928719 -0.626206 H 1.459513 2.864567 0.709753 H 0.258581 3.059599 -0.690450 H -0.132884 1.014366 -2.084519 H 0.045344 -0.596003 -1.384416 Rotational constants (GHz): 1.6866300 0.8325300 0.7086200 Vibrational harmonic frequencies (cm-1): i534.8995 46.3303 60.8789 70.8625 109.0245 127.0643 214.4724 227.8064 271.7224 286.8607 350.8642 441.8720 475.2759 512.8479 534.5590 580.1756 674.5644 684.4301 794.6966 812.6696 886.5202 914.5075 938.2139 982.4975 1017.8213 1056.8082 1072.6454 1119.4434 1142.3440 1191.4742 1234.6683 1279.8689 1328.4015 1364.7826 1371.3045 1386.1297 1402.0878 1430.5373 1454.5022 1490.5112 1535.2920 1544.0173 1775.6873 3019.4644 3064.7097 3124.6604 3159.8787 3172.4532 3201.7842 3273.5280 3885.6235 Zero-point correction (Hartree): 0.141472 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95780415 Electronic state : 2-A Cartesian coordinates (Angs): C 1.857626 -1.216466 0.367497 C 1.527975 0.196370 0.799275 C 0.747570 1.052579 -0.152472 O 0.359487 0.361438 1.499000 C 0.842322 2.410962 -0.070996 C -0.175083 0.422413 -1.161344 O -1.548333 0.563530 -0.773928 N -2.065359 -0.485075 -0.017633 O -3.078804 -0.196869 0.529719 O -1.485680 -1.531748 -0.036366 O 2.657025 -1.114918 -0.798451 H 2.396541 -1.710610 1.179946 H 0.931561 -1.765046 0.186780 H 2.397869 0.711256 1.216840 H 3.026416 -1.974552 -1.009597 H 1.467278 2.874893 0.677898 H 0.266520 3.050373 -0.725241 H -0.116822 0.979669 -2.094029 H 0.056130 -0.617064 -1.360714 Rotational constants (GHz): 1.6923900 0.8344900 0.7120000 Vibrational harmonic frequencies (cm-1): i529.2013 48.6175 60.0005 76.5964 106.3267 127.1212 224.6700 259.3216 270.6367 287.5859 349.1725 439.5382 484.0683 508.0977 531.7329 579.9987 674.6757 685.5092 796.2219 812.5686 888.6861 915.5812 939.3903 987.8236 1017.6203 1068.4134 1104.9673 1116.8437 1146.4786 1195.2702 1252.0530 1263.6247 1283.0424 1329.4194 1363.5322 1395.1840 1417.0852 1430.1241 1472.9559 1492.1834 1544.7256 1548.5567 1774.2225 3052.0693 3058.5163 3110.6117 3125.0399 3173.0389 3204.1675 3274.3539 3896.6646 Zero-point correction (Hartree): 0.141622 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95377065 Electronic state : 2-A Cartesian coordinates (Angs): C -2.004576 -0.777165 0.544678 C -1.560525 0.387371 -0.322311 C -0.484750 1.306550 0.178871 O -0.566569 0.154590 -1.236882 C -0.434155 2.597490 -0.256871 C 0.577054 0.791598 1.117423 O 1.808803 0.548744 0.431350 N 1.971258 -0.749652 -0.058435 O 1.279432 -1.610922 0.398637 O 2.841416 -0.825771 -0.860967 O -2.977839 -1.559481 -0.111164 H -1.159143 -1.436445 0.727969 H -2.377747 -0.395101 1.502364 H -2.426812 0.926994 -0.725787 H -3.781722 -1.046390 -0.222427 H -1.155930 2.967464 -0.970279 H 0.353000 3.264334 0.066354 H 0.833994 1.571597 1.831584 H 0.275330 -0.097249 1.660728 Rotational constants (GHz): 1.5697400 0.8449100 0.6536200 Vibrational harmonic frequencies (cm-1): i552.6422 45.7991 70.7804 94.1199 105.3579 153.5245 184.6379 248.4615 268.6700 281.4527 364.3727 400.9141 450.0302 499.0976 559.7883 583.7380 680.4733 689.4503 811.9553 839.3254 892.8062 911.5876 911.9196 959.9562 1013.9225 1061.2235 1076.9855 1125.7958 1153.3135 1206.5904 1224.3403 1290.1901 1331.6636 1366.6589 1376.4266 1395.0764 1410.0790 1432.1796 1457.3163 1496.4494 1509.7527 1546.0142 1780.7514 3014.3083 3024.4222 3118.8727 3152.7130 3171.5524 3188.1651 3272.6030 3879.4788 Zero-point correction (Hartree): 0.141440 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95740427 Electronic state : 2-A Cartesian coordinates (Angs): C -2.029441 -0.725691 0.623695 C -1.590038 0.420920 -0.263108 C -0.491128 1.349104 0.167807 O -0.617577 0.118931 -1.188826 C -0.445244 2.612942 -0.342298 C 0.605167 0.885442 1.094621 O 1.801468 0.568394 0.374670 N 1.907159 -0.756843 -0.047120 O 2.735768 -0.904224 -0.883090 O 1.214282 -1.572369 0.488289 O -2.821209 -1.621863 -0.126213 H -1.163618 -1.236155 1.046897 H -2.658335 -0.349138 1.430758 H -2.457178 0.943096 -0.678763 H -2.261816 -2.031223 -0.792972 H -1.187979 2.948392 -1.051238 H 0.353835 3.292136 -0.079472 H 0.908731 1.714718 1.730506 H 0.318493 0.048815 1.721178 Rotational constants (GHz): 1.5165800 0.8941600 0.6740800 Vibrational harmonic frequencies (cm-1): i532.2179 39.1878 72.1063 85.7608 112.1095 160.4686 181.3239 260.5101 274.4311 339.0846 374.9531 403.1258 457.4367 496.7188 564.7781 582.9914 681.5906 688.8085 812.9638 839.9865 900.1589 901.6128 914.7194 964.0377 1010.0366 1071.7314 1088.3525 1113.1020 1145.7972 1212.7349 1237.4528 1287.8348 1329.3671 1367.3768 1370.3610 1401.9698 1406.9244 1430.8450 1462.2741 1501.0892 1503.6167 1546.5166 1777.8794 3052.4416 3078.8042 3120.1170 3130.9390 3171.4325 3193.9043 3272.7316 3861.5779 Zero-point correction (Hartree): 0.141830 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95475972 Electronic state : 2-A Cartesian coordinates (Angs): C -1.992839 -0.770378 0.536649 C -1.558145 0.396071 -0.323549 C -0.484201 1.312881 0.181888 O -0.561270 0.163823 -1.239376 C -0.434704 2.605341 -0.248572 C 0.577882 0.795122 1.118229 O 1.807752 0.542179 0.429864 N 1.961662 -0.755229 -0.058361 O 2.823769 -0.837451 -0.868870 O 1.272476 -1.615389 0.407569 O -3.045329 -1.410505 -0.158477 H -1.146153 -1.442138 0.683750 H -2.338548 -0.397273 1.508312 H -2.431077 0.920947 -0.722479 H -3.151755 -2.303701 0.173219 H -1.159560 2.977466 -0.957614 H 0.352735 3.271446 0.075536 H 0.842836 1.575054 1.829375 H 0.272738 -0.090684 1.664894 Rotational constants (GHz): 1.5748100 0.8459100 0.6557600 Vibrational harmonic frequencies (cm-1): i551.6467 46.8156 71.1456 93.2899 109.3403 147.9299 167.7717 188.7394 256.4169 282.1664 365.2397 399.6256 449.6796 500.2185 557.7812 584.3332 681.4118 689.9407 812.1036 838.1963 895.3067 914.2566 924.7181 958.6876 1013.4429 1074.5090 1089.4983 1113.4852 1148.9702 1206.6951 1252.4788 1289.5617 1297.0870 1331.4025 1370.4573 1391.0677 1416.4489 1431.8364 1475.9230 1497.1242 1519.9031 1547.0965 1778.1996 3018.3605 3058.5866 3112.4998 3119.8137 3171.7506 3186.6512 3273.2354 3904.8610 Zero-point correction (Hartree): 0.141306 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96260859 Electronic state : 2-A Cartesian coordinates (Angs): C -2.551360 -0.664498 -0.015782 C -1.757829 0.529817 -0.513285 C -0.604842 1.081202 0.272689 O -0.694878 0.240461 -1.338198 C -0.258231 2.392351 0.106254 C 0.159436 0.227973 1.262560 O 0.911413 -0.832371 0.664020 N 1.984595 -0.409297 -0.105582 O 2.310087 0.740765 -0.019724 O 2.465421 -1.283309 -0.750702 O -1.748965 -1.749285 0.367850 H -3.149493 -0.369649 0.848171 H -3.242333 -0.948965 -0.817272 H -2.429524 1.308671 -0.888746 H -1.035814 -1.839916 -0.275682 H -0.805932 3.023322 -0.578715 H 0.591560 2.812721 0.624034 H 0.824364 0.861432 1.845332 H -0.512662 -0.313690 1.921365 Rotational constants (GHz): 1.7136900 0.9396300 0.7521600 Vibrational harmonic frequencies (cm-1): i536.7747 45.9288 80.1590 105.6024 123.0860 189.5647 211.9660 257.7235 287.2486 347.3463 394.7366 446.5657 472.1402 515.9324 573.5959 668.9963 709.0708 715.5072 797.5430 822.5632 898.7177 909.7180 922.3205 940.9880 1004.2967 1024.9412 1088.2671 1119.5335 1163.9371 1215.0627 1259.7252 1290.2138 1335.7758 1353.6029 1369.6175 1398.8440 1428.0338 1433.1962 1449.9604 1493.0403 1508.6070 1542.3374 1769.2915 3026.7227 3046.9482 3098.1741 3116.9154 3175.0564 3178.0161 3277.1191 3818.2710 Zero-point correction (Hartree): 0.142209 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96016135 Electronic state : 2-A Cartesian coordinates (Angs): C 1.996480 -1.074767 0.383898 C 1.467565 0.287173 0.795818 C 0.575666 0.993839 -0.170270 O 0.274120 0.309473 1.477316 C 0.451215 2.353025 -0.133236 C -0.137841 0.194609 -1.234978 O -0.946127 -0.866378 -0.727640 N -2.063893 -0.436064 -0.019345 O -2.353920 0.721966 -0.101238 O -2.607842 -1.315148 0.564404 O 2.895685 -0.960184 -0.703357 H 2.464028 -1.554904 1.247059 H 1.173644 -1.707327 0.059022 H 2.252683 0.923054 1.222015 H 3.720219 -0.572398 -0.401447 H 1.001947 2.935203 0.591068 H -0.230490 2.867199 -0.795384 H -0.736593 0.854793 -1.858216 H 0.587983 -0.334289 -1.851980 Rotational constants (GHz): 1.8006200 0.8273600 0.7220800 Vibrational harmonic frequencies (cm-1): i551.8448 56.5567 74.5063 86.2410 116.5045 137.3142 214.9335 233.3571 264.1323 343.3249 352.5446 405.3400 468.1773 505.3545 542.5328 573.8055 666.0487 720.0806 789.9716 821.0669 882.1873 917.4960 935.8733 987.8588 1014.3508 1058.8636 1098.0487 1116.9404 1145.8506 1189.4840 1235.0163 1288.7399 1333.1434 1361.3491 1373.0717 1386.3642 1401.0143 1436.4531 1458.9699 1494.7261 1526.7232 1544.2106 1777.1827 3023.3954 3065.3436 3102.1106 3150.1217 3156.0875 3173.4866 3275.0426 3884.8991 Zero-point correction (Hartree): 0.141625 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96054409 Electronic state : 2-A Cartesian coordinates (Angs): C 2.001297 -1.056381 0.404590 C 1.469590 0.303999 0.800688 C 0.575907 0.999077 -0.173317 O 0.273360 0.318482 1.479038 C 0.445173 2.357006 -0.143417 C -0.133012 0.191740 -1.234139 O -0.938281 -0.871678 -0.725229 N -2.059325 -0.444713 -0.020840 O -2.355859 0.711082 -0.107764 O -2.599719 -1.324824 0.565363 O 2.909860 -0.841477 -0.662638 H 2.498245 -1.500968 1.270566 H 1.172971 -1.704912 0.112810 H 2.253112 0.941103 1.219870 H 3.401457 -1.647304 -0.832430 H 0.995356 2.945474 0.576048 H -0.237978 2.864669 -0.809144 H -0.733421 0.846151 -1.861913 H 0.596922 -0.336547 -1.846523 Rotational constants (GHz): 1.8046000 0.8291800 0.7244100 Vibrational harmonic frequencies (cm-1): i548.2882 54.5747 79.0589 88.7322 118.2415 137.4593 222.2802 237.0471 266.3748 340.0275 351.4096 400.8054 473.3189 507.2228 536.2490 574.2429 665.6442 719.8496 791.5755 821.2246 884.9034 917.6949 936.1945 995.7710 1010.0135 1096.3718 1103.0511 1115.4852 1148.6959 1195.0938 1253.8453 1260.5155 1290.5307 1334.0842 1363.0903 1401.1995 1406.1723 1445.2234 1473.1556 1494.4717 1539.2228 1546.0555 1776.6144 3054.7358 3060.3445 3103.1593 3105.6569 3156.6262 3173.8943 3275.6421 3898.6972 Zero-point correction (Hartree): 0.141706 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95898640 Electronic state : 2-A Cartesian coordinates (Angs): C 2.489708 -1.034057 0.341095 C 2.172415 0.444106 0.198813 C 0.787948 0.831529 -0.199226 O 1.727942 1.098226 1.320569 C 0.564225 2.032987 -0.818752 C -0.293229 -0.174908 0.057221 O -1.548457 0.485986 -0.147684 N -2.647465 -0.329404 0.043907 O -2.443385 -1.463289 0.372581 O -3.680706 0.227444 -0.150065 O 2.480328 -1.682054 -0.914689 H 3.451502 -1.142833 0.849014 H 1.739454 -1.524263 0.958404 H 2.950296 0.970168 -0.367293 H 3.254239 -1.421724 -1.419548 H 1.391512 2.707291 -0.982820 H -0.426309 2.343558 -1.110505 H -0.202002 -1.013940 -0.634307 H -0.238619 -0.540863 1.079106 Rotational constants (GHz): 1.9327600 0.6044600 0.5191000 Vibrational harmonic frequencies (cm-1): i540.4586 45.0055 55.0293 81.9250 125.1189 143.2002 165.2518 232.1722 255.6109 276.4205 344.4102 376.9244 461.6148 475.2663 523.6295 569.3090 651.1305 742.1298 821.5831 841.0182 866.3464 945.5036 965.2836 996.9225 1027.7510 1064.1824 1097.5722 1121.8329 1142.2015 1187.2338 1237.1037 1287.6529 1298.8325 1360.9460 1372.8115 1385.9147 1402.7188 1442.7705 1455.6918 1507.4195 1526.0030 1531.4843 1763.8066 3025.4692 3063.3538 3087.7558 3138.2458 3159.8975 3186.2385 3292.3537 3883.7076 Zero-point correction (Hartree): 0.141273 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95940098 Electronic state : 2-A Cartesian coordinates (Angs): C 1.871178 -1.560465 -0.524362 C 2.160050 -0.178603 0.042436 C 1.205765 0.949745 -0.220316 O 1.622979 0.049619 1.286502 C 1.638877 2.241147 -0.090556 C -0.193855 0.678353 -0.711334 O -1.010089 0.362324 0.426834 N -2.308518 0.026174 0.089368 O -2.620685 0.108296 -1.065425 O -2.964032 -0.302655 1.026121 O 0.600397 -2.030504 -0.155853 H 1.922563 -1.537203 -1.614489 H 2.657311 -2.233945 -0.166948 H 3.212088 0.097775 -0.071358 H 0.434966 -1.735253 0.748833 H 2.645224 2.451393 0.240743 H 0.977044 3.073736 -0.280167 H -0.585555 1.573864 -1.191296 H -0.224673 -0.151275 -1.411522 Rotational constants (GHz): 1.7660000 0.7797500 0.6555100 Vibrational harmonic frequencies (cm-1): i564.6360 35.0849 58.4223 108.4374 141.7248 175.6484 192.4049 247.5571 266.0963 312.0141 400.4455 434.7431 461.1046 496.1799 566.1246 643.4947 709.1297 744.7246 819.7454 827.5050 882.9948 922.1733 953.0862 969.7585 1001.3796 1033.3720 1092.2172 1120.5275 1154.7994 1209.9005 1254.0607 1272.3083 1319.8943 1347.5968 1367.6516 1400.5946 1431.5524 1436.1596 1454.4393 1512.1845 1514.7608 1543.9372 1761.7171 3033.5936 3060.0862 3097.1779 3102.5351 3168.4751 3174.3160 3276.4803 3800.3244 Zero-point correction (Hartree): 0.141954 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95750880 Electronic state : 2-A Cartesian coordinates (Angs): C 2.759167 -0.878613 -0.387889 C 2.244580 0.504609 -0.049696 C 0.810439 0.899363 -0.234676 O 1.872845 0.767753 1.241283 C 0.525271 2.216801 -0.477269 C -0.256170 -0.154074 -0.152512 O -1.509885 0.539671 -0.021218 N -2.605772 -0.293149 0.035682 O -2.410575 -1.474026 -0.024836 O -3.636314 0.295440 0.139354 O 1.856314 -1.881323 0.018440 H 2.935462 -0.917026 -1.468480 H 3.722820 -0.985695 0.119247 H 2.933996 1.239012 -0.483508 H 2.300008 -2.731073 0.026140 H 1.328984 2.936972 -0.517266 H -0.488670 2.566463 -0.587834 H -0.276558 -0.765819 -1.053228 H -0.094441 -0.799433 0.703215 Rotational constants (GHz): 2.0072700 0.6446300 0.5233300 Vibrational harmonic frequencies (cm-1): i536.4665 50.0691 56.2502 89.7296 115.2087 137.6889 168.2407 206.8656 230.0441 279.8092 304.4254 363.2211 404.6359 476.2459 574.7579 634.6598 706.4891 756.4127 822.7921 834.3241 879.3405 915.3215 956.8561 974.6111 1014.5524 1029.8416 1087.4940 1141.5269 1165.9857 1197.6824 1246.9683 1284.3590 1307.5573 1314.1331 1364.0018 1402.0835 1445.6602 1450.2492 1460.8432 1493.1708 1510.7275 1533.1602 1757.4545 3017.6527 3033.3433 3070.5683 3109.8217 3187.0651 3193.4520 3292.2510 3905.3559 Zero-point correction (Hartree): 0.141144 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95749838 Electronic state : 2-A Cartesian coordinates (Angs): C 2.527437 -0.999489 0.355548 C 2.140005 0.463523 0.233645 C 0.754255 0.819166 -0.215165 O 1.631587 1.070090 1.353710 C 0.524819 2.017807 -0.831892 C -0.323834 -0.196421 0.023402 O -1.581413 0.469432 -0.134680 N -2.677707 -0.358627 0.033495 O -2.464377 -1.509531 0.290397 O -3.713831 0.206472 -0.106730 O 2.930865 -1.528516 -0.888706 H 3.391415 -1.064506 1.015587 H 1.724021 -1.583998 0.811147 H 2.919444 1.023417 -0.291839 H 2.180714 -1.559599 -1.487378 H 1.344447 2.705979 -0.975800 H -0.464194 2.315444 -1.142861 H -0.262196 -1.015002 -0.697050 H -0.248450 -0.602434 1.028564 Rotational constants (GHz): 1.9891100 0.5788800 0.5042300 Vibrational harmonic frequencies (cm-1): i543.9764 40.7766 57.0581 84.3215 115.5577 146.0467 165.2785 233.8191 263.4063 289.9602 344.1523 371.5687 464.0034 486.3939 503.7130 581.4348 649.7263 738.4258 820.4183 832.4707 880.6266 941.7053 962.8840 991.7578 1024.5274 1091.5271 1109.8658 1114.8760 1142.0357 1173.5413 1253.1598 1288.3442 1298.1974 1346.2063 1363.6541 1393.1846 1407.1908 1443.9858 1456.2166 1502.2665 1520.8002 1535.0376 1767.3090 3054.3421 3065.6446 3072.8140 3126.3382 3156.6410 3186.3949 3291.1849 3876.4510 Zero-point correction (Hartree): 0.141308 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95464955 Electronic state : 2-A Cartesian coordinates (Angs): C -1.612135 1.465412 0.423533 C -1.950369 -0.011948 0.481841 C -1.068242 -0.942639 -0.284762 O -1.344565 -0.736601 1.476674 C -1.533821 -2.170055 -0.669153 C 0.287055 -0.475723 -0.749311 O 1.132499 -0.285272 0.395834 N 2.408009 0.135896 0.066090 O 2.668483 0.262393 -1.098338 O 3.099566 0.319979 1.016221 O -1.871173 2.000136 -0.859729 H -2.167580 1.991989 1.203587 H -0.551617 1.603530 0.626659 H -3.022389 -0.201095 0.350411 H -2.818277 2.085120 -0.990267 H -2.530185 -2.485284 -0.396235 H -0.909709 -2.859964 -1.218034 H 0.730424 -1.224818 -1.401931 H 0.199866 0.463891 -1.295006 Rotational constants (GHz): 1.6242000 0.7076700 0.6288400 Vibrational harmonic frequencies (cm-1): i577.8604 39.1530 52.1386 95.5364 125.8390 152.1621 157.8490 226.1448 255.2145 264.1820 368.7224 388.5294 464.2911 490.6687 540.9258 569.8409 640.2713 740.5092 821.3971 826.0378 871.7493 947.5536 966.6438 986.7552 1023.6989 1060.3823 1093.8095 1120.2908 1145.5372 1187.0547 1232.4449 1270.6435 1321.7134 1358.6467 1373.0138 1384.1951 1400.6031 1445.7391 1459.7248 1516.5863 1529.2500 1544.2350 1759.7314 3024.6159 3065.0895 3093.6206 3140.9145 3149.0564 3176.7413 3278.3670 3885.5940 Zero-point correction (Hartree): 0.141323 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95943132 Electronic state : 2-A Cartesian coordinates (Angs): C 2.493247 -1.024584 0.340472 C 2.179553 0.448995 0.187864 C 0.793378 0.833939 -0.210179 O 1.737116 1.103789 1.310781 C 0.569474 2.033114 -0.831978 C -0.286785 -0.171186 0.051450 O -1.544471 0.491135 -0.136320 N -2.640262 -0.327298 0.052139 O -2.433120 -1.466001 0.364004 O -3.676118 0.229974 -0.126419 O 2.467808 -1.584295 -0.958767 H 3.479161 -1.120468 0.802961 H 1.763486 -1.498400 1.001842 H 2.956712 0.963783 -0.383440 H 2.829649 -2.472314 -0.936430 H 1.397498 2.704653 -1.002921 H -0.421610 2.343665 -1.122104 H -0.202978 -1.004727 -0.647230 H -0.223005 -0.543580 1.070342 Rotational constants (GHz): 1.9408000 0.6074600 0.5217800 Vibrational harmonic frequencies (cm-1): i536.8071 45.8402 54.8920 81.5492 123.6341 144.5904 159.9511 245.5603 261.9888 277.3718 343.8279 375.6537 459.4201 484.6550 518.3331 569.9292 651.7089 742.4346 821.8262 840.5596 868.5050 947.6549 968.0451 1002.1598 1030.6089 1085.7032 1110.2219 1121.1694 1143.3242 1195.7287 1253.7092 1256.8351 1290.0517 1300.4659 1361.8343 1399.0355 1414.1203 1443.9470 1472.8820 1509.7586 1532.9070 1538.6441 1762.1681 3048.9048 3059.9112 3088.1420 3093.9477 3160.3528 3186.4681 3292.3127 3897.7718 Zero-point correction (Hartree): 0.141340 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95590627 Electronic state : 2-A Cartesian coordinates (Angs): C 2.420329 -0.973343 -0.369741 C 2.032508 0.460127 -0.058706 C 0.608455 0.880580 -0.236564 O 1.667922 0.759092 1.229497 C 0.305856 2.189706 -0.490051 C -0.429239 -0.200123 -0.159259 O -1.701785 0.439998 -0.006672 N -2.768013 -0.439553 0.042529 O -2.521411 -1.609759 -0.033599 O -3.817833 0.106686 0.156811 O 3.729766 -1.257141 0.067494 H 1.771020 -1.664179 0.165281 H 2.309553 -1.150324 -1.445955 H 2.750365 1.162311 -0.500863 H 4.356382 -0.720538 -0.424284 H 1.100132 2.919616 -0.537560 H -0.713820 2.523802 -0.598623 H -0.436616 -0.799051 -1.071405 H -0.241659 -0.847461 0.693393 Rotational constants (GHz): 2.2921700 0.5293900 0.4572600 Vibrational harmonic frequencies (cm-1): i559.0341 41.0165 62.6566 86.3483 98.0693 144.8893 175.5501 204.2187 249.2557 276.8047 321.1214 374.9152 409.8881 489.2212 552.5598 582.9482 651.8746 755.0851 820.9500 875.1578 879.5900 905.8996 960.1399 979.8961 1023.5694 1054.3757 1099.4463 1130.2619 1151.7689 1209.2677 1222.5811 1288.8389 1304.6021 1363.0405 1374.9158 1395.4573 1412.8077 1443.0040 1460.8973 1497.5754 1510.2839 1534.3312 1765.8931 3018.5141 3028.3021 3083.1249 3132.9909 3158.8474 3186.6158 3291.3323 3876.4973 Zero-point correction (Hartree): 0.141058 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95931470 Electronic state : 2-A Cartesian coordinates (Angs): C 2.447799 -0.951297 -0.477632 C 2.038537 0.468836 -0.144695 C 0.607869 0.885442 -0.256974 O 1.717378 0.697351 1.176144 C 0.299011 2.206804 -0.428833 C -0.431408 -0.194821 -0.200624 O -1.697360 0.441745 0.010773 N -2.764309 -0.437579 0.058233 O -3.808907 0.105929 0.221390 O -2.522636 -1.604623 -0.066382 O 3.716941 -1.219539 0.073996 H 1.705165 -1.664921 -0.110065 H 2.541722 -1.069842 -1.557109 H 2.744918 1.188192 -0.568484 H 3.663343 -1.097260 1.026844 H 1.093153 2.937605 -0.462346 H -0.722819 2.545984 -0.491739 H -0.462745 -0.753747 -1.137303 H -0.226745 -0.879657 0.617758 Rotational constants (GHz): 2.3055800 0.5308500 0.4593400 Vibrational harmonic frequencies (cm-1): i531.9076 42.2905 61.5326 86.0607 102.2072 142.8731 179.5532 213.2674 273.5389 319.5541 369.4336 398.8427 409.9047 492.9826 557.2805 584.9656 651.8041 755.5740 820.7686 879.3407 884.6922 898.8277 960.7478 980.3491 1023.9168 1082.2959 1105.3398 1113.5421 1143.6732 1210.5342 1242.1779 1286.9795 1301.0603 1357.5466 1368.8339 1403.8897 1409.9821 1443.4232 1462.4619 1501.6056 1507.4816 1534.4826 1766.0895 3050.6866 3061.8766 3083.9990 3119.8994 3159.9917 3187.4539 3292.5672 3856.4367 Zero-point correction (Hartree): 0.141576 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95636492 Electronic state : 2-A Cartesian coordinates (Angs): C 2.412381 -0.969575 -0.346436 C 2.032006 0.465086 -0.053454 C 0.608384 0.881342 -0.236630 O 1.665772 0.774660 1.234278 C 0.305487 2.187747 -0.501775 C -0.428281 -0.199402 -0.151407 O -1.704219 0.438343 -0.014687 N -2.766797 -0.443650 0.042573 O -3.819597 0.099683 0.143427 O -2.516082 -1.614508 -0.014385 O 3.778318 -1.096804 -0.011840 H 1.794857 -1.646253 0.249859 H 2.246040 -1.174911 -1.410475 H 2.759069 1.148737 -0.500570 H 4.042234 -2.016541 -0.077975 H 1.100480 2.916235 -0.557329 H -0.714203 2.521231 -0.612170 H -0.429462 -0.809794 -1.056044 H -0.244823 -0.835327 0.710558 Rotational constants (GHz): 2.3165400 0.5282300 0.4571600 Vibrational harmonic frequencies (cm-1): i560.1682 40.0247 63.5837 87.4816 97.4360 144.9860 175.5705 205.2419 224.3007 279.1637 320.3190 374.0062 409.0608 489.8742 548.0084 583.0955 652.7265 754.7545 821.1691 875.4287 879.2288 913.7930 961.2500 978.7149 1023.6032 1095.7377 1099.9114 1119.5777 1146.2242 1198.9192 1251.9468 1278.2066 1297.8312 1304.4878 1365.3755 1396.1690 1416.8673 1443.3336 1479.3398 1505.9573 1513.9597 1535.1812 1764.5419 3020.2516 3061.4785 3080.6097 3085.1582 3158.4277 3186.8534 3291.6254 3897.8383 Zero-point correction (Hartree): 0.141015 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95924984 Electronic state : 2-A Cartesian coordinates (Angs): C -2.646352 -0.474384 0.600801 C -1.814073 0.597531 -0.072729 C -0.365059 0.737680 0.268908 O -1.218192 0.221340 -1.255282 C 0.271075 1.929131 0.062385 C 0.339566 -0.449950 0.867364 O 1.743496 -0.238611 1.008241 N 2.475849 -0.407204 -0.170181 O 1.903815 -0.853980 -1.116945 O 3.611632 -0.074303 -0.050663 O -3.827179 -0.691655 -0.137444 H -2.073270 -1.400931 0.698020 H -2.951347 -0.144741 1.594139 H -2.358012 1.545374 -0.119303 H -3.579971 -0.956479 -1.028896 H -0.265971 2.754630 -0.379836 H 1.314445 2.064875 0.306090 H 0.016475 -0.610519 1.895932 H 0.147175 -1.344156 0.281491 Rotational constants (GHz): 2.6888800 0.5592700 0.5474700 Vibrational harmonic frequencies (cm-1): i544.6957 41.7600 61.6200 77.1636 98.1424 144.3221 164.4290 285.8392 321.1054 342.2276 384.1213 393.6249 415.8965 493.9505 551.3630 585.6878 676.9897 709.6401 818.4748 843.8651 878.5558 898.7822 913.7217 968.4810 1015.5524 1086.5603 1104.7150 1112.4249 1136.4144 1207.5342 1241.8239 1296.8390 1317.4996 1359.5705 1374.9307 1403.1701 1408.0727 1428.0102 1459.8083 1482.4462 1501.9814 1534.4080 1777.0255 3050.7052 3061.0425 3101.2853 3119.2522 3168.0387 3181.6543 3283.3020 3854.4366 Zero-point correction (Hartree): 0.141561 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96010782 Electronic state : 2-A Cartesian coordinates (Angs): C -1.012446 1.769635 0.161483 C -1.712132 0.504123 -0.294736 C -1.034732 -0.813791 -0.086137 O -2.557433 -0.104269 0.596588 C -1.349948 -1.868664 -0.900950 C -0.050508 -0.994650 1.037440 O 1.052246 -0.077857 1.034503 N 1.939375 -0.237494 -0.016620 O 1.713864 -1.122426 -0.795642 O 2.837148 0.537214 0.006605 O 0.108692 2.044276 -0.653222 H -1.732937 2.591893 0.150779 H -0.652110 1.655738 1.181018 H -2.113727 0.614237 -1.309457 H -0.182082 2.384746 -1.502197 H -2.106795 -1.763532 -1.663989 H -0.863959 -2.826246 -0.786268 H -0.528281 -0.774838 1.988718 H 0.326734 -2.014964 1.044484 Rotational constants (GHz): 1.6610600 0.9641600 0.7509300 Vibrational harmonic frequencies (cm-1): i526.4983 31.6146 92.2238 104.0963 135.9980 146.2269 235.0604 256.1639 258.2566 317.9060 350.0571 402.3120 435.5477 485.1591 544.4987 564.7009 668.9576 730.6030 778.3107 819.0903 865.2008 925.6935 955.9599 985.5521 1009.5470 1068.1085 1095.2158 1121.8111 1143.2411 1186.3734 1239.7056 1293.9651 1328.7285 1352.6914 1375.0520 1384.7301 1394.6345 1435.9798 1464.8798 1481.1324 1519.5568 1533.3342 1769.4147 3019.7591 3060.8140 3114.7003 3151.0237 3171.7151 3177.4870 3279.8021 3886.8672 Zero-point correction (Hartree): 0.141587 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96086081 Electronic state : 2-A Cartesian coordinates (Angs): C 1.781639 -1.292664 -0.729341 C 1.785634 0.226407 -0.623236 C 0.659650 1.003983 -0.002276 O 2.407541 0.797373 0.454606 C 0.421602 2.287547 -0.405114 C -0.164501 0.377445 1.082920 O -1.026062 -0.662330 0.565863 N -2.160072 -0.217680 -0.099624 O -2.396523 0.955177 -0.072977 O -2.767369 -1.099749 -0.617329 O 1.446591 -1.987763 0.446013 H 1.135498 -1.572790 -1.566446 H 2.801698 -1.580224 -0.990694 H 2.085350 0.642185 -1.593323 H 0.505659 -2.178317 0.439041 H 1.039470 2.749305 -1.161469 H -0.370280 2.871524 0.040580 H 0.472666 -0.160204 1.777295 H -0.767129 1.114307 1.605270 Rotational constants (GHz): 1.6974300 0.8701400 0.6630600 Vibrational harmonic frequencies (cm-1): i537.0087 48.8158 67.0614 107.8032 112.7019 173.3758 197.2599 245.5257 294.4706 329.3878 368.3343 402.7277 448.1406 495.3660 571.7925 671.7457 690.9588 716.5663 803.9360 820.4831 887.5142 890.9217 924.1127 950.9849 991.6817 1003.2817 1066.6386 1134.2173 1165.0483 1203.3031 1269.9356 1292.8245 1333.6140 1352.5270 1387.7698 1401.9277 1410.9211 1433.3924 1455.1223 1483.4954 1491.7688 1542.8546 1766.8796 3016.9322 3049.5955 3100.4585 3134.8437 3175.7318 3197.0822 3278.2492 3882.3373 Zero-point correction (Hartree): 0.141799 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95717163 Electronic state : 2-A Cartesian coordinates (Angs): C -2.710950 -0.286892 -0.659545 C -1.845925 0.742549 0.044923 C -0.490068 0.326189 0.534801 O -1.019106 1.502261 -0.739280 C 0.088397 0.979140 1.586135 C 0.177861 -0.837291 -0.149224 O 1.511276 -1.050387 0.309681 N 2.460247 -0.186969 -0.247027 O 3.526700 -0.291756 0.269163 O 2.106811 0.518216 -1.141540 O -3.405231 -1.095548 0.265490 H -3.467381 0.242622 -1.237061 H -2.118281 -0.878667 -1.362319 H -2.428460 1.292737 0.790269 H -2.778695 -1.585906 0.803550 H -0.417981 1.817203 2.040977 H 1.060506 0.698632 1.964201 H -0.312599 -1.777553 0.106344 H 0.161658 -0.704730 -1.227427 Rotational constants (GHz): 2.4286500 0.5992100 0.5752400 Vibrational harmonic frequencies (cm-1): i558.2887 41.9564 64.2413 68.7143 90.1929 131.8796 201.0562 246.8357 292.6063 325.2155 360.1325 393.6514 465.1398 489.7949 503.3915 583.1801 664.4694 699.0087 804.8128 821.1226 875.2049 907.9841 923.7601 991.6240 1014.9620 1097.8317 1110.2068 1114.4770 1133.4458 1172.1803 1251.4735 1290.8996 1317.9347 1340.2159 1371.2868 1393.5797 1406.1222 1429.4314 1453.7119 1475.6352 1520.7082 1535.3784 1778.0534 3051.7702 3064.1604 3092.4044 3127.6257 3163.1550 3180.6325 3281.6474 3872.8405 Zero-point correction (Hartree): 0.141218 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95923785 Electronic state : 2-A Cartesian coordinates (Angs): C -2.695699 -0.315635 -0.635698 C -1.866793 0.770627 0.028244 C -0.504282 0.399787 0.512212 O -1.064052 1.523655 -0.788810 C 0.088540 1.114405 1.517140 C 0.137318 -0.815756 -0.097842 O 1.470438 -1.023839 0.367400 N 2.429395 -0.213207 -0.240021 O 2.083065 0.456628 -1.165275 O 3.500914 -0.314697 0.268383 O -3.052145 -1.327775 0.284949 H -3.574417 0.138987 -1.100241 H -2.119705 -0.792232 -1.426499 H -2.452675 1.339699 0.759995 H -3.710310 -0.991419 0.897611 H -0.409229 1.981182 1.925149 H 1.063574 0.852629 1.900449 H -0.384885 -1.715185 0.228445 H 0.121620 -0.753559 -1.182279 Rotational constants (GHz): 2.3103300 0.6274300 0.5919900 Vibrational harmonic frequencies (cm-1): i553.5236 46.0467 61.4594 68.2976 87.3992 138.5643 206.2691 230.8959 286.0416 326.6515 361.0470 398.3777 468.2469 475.9332 525.2983 574.9743 668.2537 704.7281 811.5007 823.2816 862.9665 911.9410 929.1781 995.0830 1016.5556 1059.7231 1102.9545 1120.6611 1132.2894 1186.3960 1232.1476 1294.2011 1315.4630 1369.2239 1371.4049 1385.0251 1400.3102 1428.5333 1451.5125 1483.6330 1523.6585 1532.2352 1772.7394 3022.4216 3063.3014 3104.1402 3138.6043 3167.9068 3181.1719 3282.3313 3883.4005 Zero-point correction (Hartree): 0.141211 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95943385 Electronic state : 2-A Cartesian coordinates (Angs): C -2.695768 -0.304996 -0.625097 C -1.866916 0.780798 0.030136 C -0.505651 0.408293 0.518976 O -1.061754 1.518744 -0.799135 C 0.089782 1.133462 1.513649 C 0.131435 -0.816017 -0.076517 O 1.468291 -1.018299 0.381391 N 2.423460 -0.220203 -0.247478 O 2.072205 0.430847 -1.184212 O 3.498227 -0.312064 0.256216 O -3.022378 -1.242353 0.384348 H -3.590059 0.153405 -1.054718 H -2.128647 -0.765121 -1.438336 H -2.454136 1.352515 0.753999 H -3.721604 -1.821467 0.075241 H -0.406805 2.004585 1.913507 H 1.064530 0.873450 1.898949 H -0.389099 -1.708850 0.269572 H 0.107585 -0.771317 -1.161617 Rotational constants (GHz): 2.3124500 0.6301900 0.5954900 Vibrational harmonic frequencies (cm-1): i549.8684 45.1051 61.4618 69.7524 86.0628 139.1704 211.8685 268.5932 286.3585 325.4242 359.6022 398.0104 467.5924 483.1560 518.9471 575.7048 669.1446 704.3609 811.0084 822.8884 864.9727 913.3851 930.1744 999.0485 1019.1144 1093.7990 1109.2570 1119.5836 1134.3983 1191.1354 1252.8668 1257.5818 1296.6448 1314.6205 1369.6483 1397.9835 1411.9299 1428.6727 1469.2571 1484.5945 1533.4952 1535.8257 1772.2624 3049.1539 3057.5007 3091.1145 3105.7014 3168.1755 3181.6849 3283.0116 3897.9448 Zero-point correction (Hartree): 0.141335 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95575225 Electronic state : 2-A Cartesian coordinates (Angs): C 2.622892 -0.611606 -0.439790 C 1.807296 0.565081 0.062450 C 0.368828 0.659128 -0.338148 O 1.171942 0.431693 1.268963 C -0.256102 1.872684 -0.390305 C -0.328822 -0.619891 -0.717136 O -1.722702 -0.433790 -0.956199 N -2.502968 -0.353409 0.200697 O -3.629475 -0.049057 -0.031688 O -1.973741 -0.596135 1.241626 O 3.877991 -0.679220 0.197303 H 2.116716 -1.545708 -0.201213 H 2.729824 -0.537471 -1.528618 H 2.359886 1.505256 -0.060537 H 4.389471 0.105209 -0.016255 H 0.277856 2.765168 -0.100785 H -1.290796 1.965360 -0.685615 H 0.031927 -0.985479 -1.678673 H -0.170777 -1.378782 0.044345 Rotational constants (GHz): 2.7450800 0.5505700 0.5405200 Vibrational harmonic frequencies (cm-1): i571.6454 43.0741 61.7867 78.0153 100.4404 135.9926 170.0705 278.1232 291.0489 326.6881 344.4329 395.3866 412.9922 489.1598 548.2089 587.5723 676.6372 709.7943 818.3317 843.5793 871.4900 905.1333 914.1226 969.6771 1018.2762 1054.2106 1102.8945 1129.9841 1145.2040 1207.0151 1222.2965 1301.0607 1319.4246 1367.0807 1378.2695 1394.7788 1411.7338 1429.1116 1457.7708 1482.7033 1499.7322 1537.2643 1776.9767 3016.5113 3024.1313 3098.9380 3131.1160 3163.9503 3179.4901 3280.5262 3875.4894 Zero-point correction (Hartree): 0.141196 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95605817 Electronic state : 2-A Cartesian coordinates (Angs): C 2.615388 -0.619595 -0.407740 C 1.805706 0.570385 0.058816 C 0.369473 0.652428 -0.349238 O 1.166138 0.464278 1.268473 C -0.255466 1.863929 -0.431715 C -0.326611 -0.634784 -0.700656 O -1.720488 -0.456417 -0.947863 N -2.504412 -0.353734 0.204252 O -3.629701 -0.051639 -0.037423 O -1.979982 -0.579555 1.251489 O 3.893314 -0.489698 0.178126 H 2.126267 -1.544316 -0.089566 H 2.680066 -0.604574 -1.502333 H 2.370813 1.495661 -0.085240 H 4.413110 -1.275183 -0.002804 H 0.279258 2.762770 -0.164228 H -1.290078 1.949487 -0.729536 H 0.036735 -1.021231 -1.653183 H -0.170486 -1.376412 0.077916 Rotational constants (GHz): 2.7711800 0.5496800 0.5404800 Vibrational harmonic frequencies (cm-1): i573.3868 42.4787 62.5504 77.7438 101.5717 136.5868 170.8562 222.0722 292.3808 324.5744 342.3963 395.2898 412.2330 490.0167 545.2104 587.8321 677.4827 709.6139 818.5343 841.2726 873.3280 912.5605 917.5405 967.3348 1018.0973 1096.1449 1103.0308 1119.8414 1140.1624 1197.3845 1252.8734 1285.5596 1300.2613 1321.6658 1373.9516 1395.6044 1415.1673 1428.5858 1476.9028 1483.3725 1513.0192 1538.1325 1776.3753 3017.3157 3059.1534 3078.9797 3098.3204 3163.6255 3179.6215 3280.8411 3897.6351 Zero-point correction (Hartree): 0.141094 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96067610 Electronic state : 2-A Cartesian coordinates (Angs): C 0.373541 -1.209258 -1.005381 C -0.725002 -1.246615 0.052323 C -1.407704 0.049225 0.374989 O -1.979525 -1.531039 -0.421786 C -1.965287 0.212985 1.607870 C -1.506038 1.145733 -0.663518 O -0.686254 2.246733 -0.336110 N 1.993364 0.018497 0.226611 O 2.041137 -0.958715 0.914707 O 2.537880 1.068897 0.358999 O 1.198414 -0.034043 -0.908624 H 0.999027 -2.097478 -0.964147 H -0.067361 -1.114152 -1.993881 H -0.429911 -1.817909 0.933894 H 0.234373 2.013747 -0.492878 H -1.896490 -0.559238 2.360373 H -2.491778 1.125017 1.852682 H -1.284684 0.750678 -1.655522 H -2.527001 1.522782 -0.681985 Rotational constants (GHz): 1.5620400 0.9264700 0.7609000 Vibrational harmonic frequencies (cm-1): i468.7445 28.1923 63.8899 81.9498 101.2276 159.9628 198.7879 255.5213 311.9622 344.5787 396.9458 421.2089 446.7726 514.5556 552.8542 596.7053 662.5360 717.6774 798.3016 823.3808 901.1277 923.2337 940.5982 969.5218 999.3618 1040.8647 1102.0267 1128.2037 1143.0933 1211.4907 1234.0992 1288.9662 1317.7401 1361.6538 1368.4409 1387.5678 1413.9396 1420.1684 1438.9394 1492.1593 1518.8942 1540.2431 1767.0146 3083.8517 3088.2416 3121.0177 3135.3823 3168.9474 3180.7558 3270.6678 3850.4448 Zero-point correction (Hartree): 0.141897 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96374872 Electronic state : 2-A Cartesian coordinates (Angs): C 2.464381 -0.782460 -0.752847 C 1.864299 0.602623 -0.564685 C 0.471541 0.743411 -0.044912 O 2.081862 1.161862 0.677018 C -0.210170 1.910382 -0.270537 C -0.160039 -0.414395 0.693378 O -1.544842 -0.177860 0.965360 N -2.381278 -0.358101 -0.128966 O -1.889241 -0.748465 -1.148482 O -3.515465 -0.088078 0.106706 O 2.439953 -1.532538 0.436621 H 1.904350 -1.334007 -1.509116 H 3.489429 -0.658247 -1.116094 H 2.086954 1.255333 -1.413169 H 2.736516 -0.946946 1.142977 H 0.274036 2.718888 -0.797192 H -1.211698 2.068670 0.100407 H -0.043561 -1.348042 0.152748 H 0.274712 -0.525674 1.682041 Rotational constants (GHz): 2.2199100 0.6664000 0.6034800 Vibrational harmonic frequencies (cm-1): i520.9091 35.9994 68.3619 85.2803 130.1099 164.2306 205.2465 280.7632 317.2032 339.4219 383.8932 427.7784 446.1289 465.9771 567.9943 664.2864 694.8048 743.1734 798.6349 821.6942 872.7330 922.9619 924.6314 936.8750 1004.0427 1018.0819 1083.0176 1114.2414 1148.4929 1206.0606 1261.5602 1295.5935 1305.9266 1353.7972 1379.0543 1397.7262 1427.8070 1434.1442 1437.6210 1469.2119 1514.1118 1531.4532 1766.1101 3040.6930 3063.2964 3109.0519 3138.4933 3182.2800 3190.7939 3283.2993 3823.4404 Zero-point correction (Hartree): 0.141879 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95891856 Electronic state : 2-A Cartesian coordinates (Angs): C 1.840172 -1.312763 -0.562860 C 1.806225 0.208272 -0.534731 C 0.617275 1.022309 -0.112587 O 2.319519 0.862977 0.556647 C 0.360364 2.211736 -0.724199 C -0.226431 0.601186 1.066167 O -1.634726 0.626381 0.748530 N -2.052556 -0.353254 -0.117946 O -1.245691 -1.180279 -0.462407 O -3.194497 -0.260438 -0.429296 O 1.345896 -1.981685 0.570608 H 1.327946 -1.634740 -1.473755 H 2.893153 -1.584928 -0.661155 H 2.206634 0.564665 -1.492598 H 0.417524 -2.174261 0.418844 H 0.970486 2.556335 -1.546026 H -0.458661 2.838875 -0.398745 H 0.070268 -0.361361 1.462035 H -0.169090 1.348100 1.853627 Rotational constants (GHz): 1.7084100 0.8807100 0.6852100 Vibrational harmonic frequencies (cm-1): i533.1429 71.6465 74.8443 88.3231 144.6394 167.2511 214.5519 253.4958 278.2343 323.6744 361.9098 412.8106 465.1291 488.4750 590.3979 663.6075 692.7587 743.3713 799.9817 824.3096 888.6953 901.7004 936.1097 953.6694 994.4624 1010.6277 1058.5917 1140.7487 1170.2548 1208.1190 1274.2594 1278.6575 1328.4638 1352.1112 1388.0093 1413.2745 1416.0078 1427.6195 1454.6289 1489.7498 1509.6619 1542.6076 1755.1651 3014.2966 3054.5276 3100.4703 3136.7076 3168.6413 3217.9503 3269.4653 3882.5648 Zero-point correction (Hartree): 0.142151 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95851283 Electronic state : 2-A Cartesian coordinates (Angs): C -2.694156 -0.610584 0.644357 C -1.955430 0.688075 0.397166 C -0.493101 0.721459 0.084019 O -1.960914 1.194500 -0.877096 C 0.212415 1.857666 0.377820 C 0.155779 -0.481018 -0.553146 O 1.515802 -0.225494 -0.923513 N 2.431645 -0.342321 0.109727 O 2.026799 -0.684439 1.184084 O 3.542682 -0.074095 -0.223871 O -2.325312 -1.597885 -0.293750 H -2.480806 -0.937004 1.667880 H -3.761318 -0.382251 0.574241 H -2.238682 1.404032 1.177679 H -3.026901 -2.245912 -0.371166 H -0.292014 2.700043 0.826793 H 1.255858 1.969266 0.125079 H 0.110060 -1.349589 0.095684 H -0.333208 -0.716621 -1.492405 Rotational constants (GHz): 2.2321200 0.6502600 0.5857200 Vibrational harmonic frequencies (cm-1): i534.2678 47.4867 66.6120 82.3303 110.4193 121.8773 182.6369 199.4012 271.4247 304.6295 340.9453 388.4749 431.5889 475.0903 560.7563 655.4081 695.9353 741.8541 800.5178 821.8111 866.5429 915.3469 928.9484 940.5892 1007.5245 1023.1550 1087.0877 1136.0842 1159.4922 1196.7898 1249.0073 1301.8136 1312.6071 1317.4086 1375.1355 1401.8299 1433.7261 1445.9304 1456.8479 1473.2716 1509.5973 1538.1599 1760.1685 3022.6236 3037.0674 3076.0204 3144.0234 3183.7223 3199.4019 3282.6282 3909.6369 Zero-point correction (Hartree): 0.141227 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96233074 Electronic state : 2-A Cartesian coordinates (Angs): C 1.863696 1.244099 -0.400062 C 1.858100 -0.142116 0.218184 C 0.612148 -0.982430 0.240352 O 2.236941 -1.191473 -0.584016 C 0.384193 -1.837345 1.275360 C -0.331880 -0.966480 -0.936041 O -1.704818 -0.851820 -0.516057 N -2.053827 0.390431 -0.036652 O -3.158657 0.443149 0.392239 O -1.230025 1.265578 -0.111725 O 1.466478 2.216616 0.534704 H 2.894438 1.467567 -0.676859 H 1.264538 1.280965 -1.312000 H 2.346993 -0.111638 1.196922 H 0.511971 2.170264 0.638047 H 1.068048 -1.886401 2.109739 H -0.482701 -2.484009 1.284792 H -0.093167 -0.190366 -1.654044 H -0.330223 -1.930180 -1.437960 Rotational constants (GHz): 1.6139200 0.8762400 0.6651700 Vibrational harmonic frequencies (cm-1): i519.1434 53.1236 72.3093 94.0944 119.1677 152.8846 241.3241 254.7287 291.0931 363.0321 399.9150 420.3385 451.0996 490.6190 511.6121 592.8280 666.8464 707.4453 791.0831 823.6054 902.4397 932.9818 947.9438 986.0863 1000.3036 1060.5004 1099.7290 1126.4143 1153.2176 1179.1066 1260.4101 1276.3547 1319.5822 1355.2284 1361.2106 1396.1569 1406.2332 1431.3937 1457.8048 1485.5397 1515.6283 1542.3291 1761.8556 3053.5402 3074.0031 3118.0925 3137.6416 3170.4109 3197.4053 3272.3852 3872.0708 Zero-point correction (Hartree): 0.142046 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95921630 Electronic state : 2-A Cartesian coordinates (Angs): C 2.589845 0.734710 -0.350852 C 2.010813 -0.506653 0.305177 C 0.537885 -0.712244 0.218127 O 1.924140 -1.628249 -0.485642 C -0.099904 -1.513230 1.127919 C -0.193127 0.018957 -0.877085 O -1.582520 -0.307369 -0.926777 N -2.368751 0.366949 0.001963 O -3.508753 0.028123 -0.029642 O -1.834701 1.177232 0.701309 O 2.152788 1.917189 0.285750 H 3.680279 0.657145 -0.361325 H 2.257847 0.790713 -1.386336 H 2.424973 -0.675659 1.305920 H 2.515077 1.962701 1.173858 H 0.472093 -2.008188 1.898231 H -1.159030 -1.714522 1.070897 H -0.065684 1.094475 -0.765778 H 0.174987 -0.299960 -1.848911 Rotational constants (GHz): 2.0067400 0.6866100 0.5933300 Vibrational harmonic frequencies (cm-1): i536.6562 34.0590 63.6019 87.7733 105.5042 138.5917 213.5102 256.5946 276.7765 321.7889 353.2579 414.5219 461.0344 470.3282 529.0953 559.7714 672.8947 709.6568 811.1398 821.3389 857.1803 919.6258 927.4258 995.1365 1020.6912 1058.2040 1092.6616 1126.3182 1136.1114 1192.3806 1231.4297 1293.5582 1315.3521 1368.9076 1377.3601 1389.6960 1402.1042 1429.5123 1452.0766 1486.3221 1523.9050 1534.8367 1767.4613 3028.6001 3060.3728 3109.4074 3133.1907 3166.9078 3182.8143 3282.8238 3880.6748 Zero-point correction (Hartree): 0.141347 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95922511 Electronic state : 2-A Cartesian coordinates (Angs): C -2.603411 0.711329 0.349558 C -2.013306 -0.522615 -0.299815 C -0.535672 -0.705412 -0.225210 O -1.904625 -1.632887 0.504614 C 0.103734 -1.502928 -1.135554 C 0.194550 0.039265 0.860249 O 1.581634 -0.294647 0.924856 N 2.383277 0.371576 0.003422 O 3.518946 0.018801 0.044233 O 1.865588 1.190397 -0.697842 O -2.194843 1.822347 -0.423531 H -3.691388 0.606780 0.366222 H -2.256759 0.784971 1.384371 H -2.435146 -0.697453 -1.292931 H -2.699583 2.597988 -0.171512 H -0.468202 -2.005962 -1.900535 H 1.165756 -1.690808 -1.086804 H 0.074733 1.113385 0.727991 H -0.181331 -0.259843 1.835238 Rotational constants (GHz): 2.0294600 0.6795600 0.5898600 Vibrational harmonic frequencies (cm-1): i533.2440 32.8527 61.4237 84.2578 96.1495 136.8384 215.8629 248.9551 275.6000 320.8387 351.0856 412.2639 460.1976 481.0799 518.4504 558.9216 674.0160 707.7285 810.6540 820.8672 859.0146 920.2588 927.9614 998.2296 1022.5022 1084.7213 1109.6240 1122.9136 1137.5359 1192.9696 1253.2060 1256.5791 1296.8503 1314.7234 1374.8989 1398.3708 1414.0619 1428.8813 1471.6554 1484.0861 1535.6482 1536.8206 1767.4537 3045.1201 3062.8152 3087.8453 3109.6708 3166.7410 3182.9785 3282.9246 3897.8575 Zero-point correction (Hartree): 0.141276 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95720602 Electronic state : 2-A Cartesian coordinates (Angs): C 1.860610 -1.102026 0.042273 C 1.635803 0.341815 -0.362624 C 0.301926 0.994265 -0.168893 O 1.955208 1.314624 0.554815 C -0.117311 1.968680 -1.022433 C -0.540230 0.636736 1.033000 O -1.922935 0.473452 0.680751 N -2.187255 -0.666491 -0.058590 O -3.319718 -0.747308 -0.408997 O -1.275397 -1.421933 -0.252944 O 3.236759 -1.418548 -0.004775 H 1.555580 -1.262236 1.073761 H 1.269888 -1.757002 -0.602797 H 2.046898 0.525079 -1.363391 H 3.529357 -1.436725 -0.918999 H 0.489686 2.259009 -1.867068 H -1.059546 2.476537 -0.869519 H -0.180397 -0.246718 1.547821 H -0.576815 1.468371 1.731590 Rotational constants (GHz): 1.8875100 0.7065100 0.5817500 Vibrational harmonic frequencies (cm-1): i536.9826 23.2701 70.0159 81.7523 89.8850 136.5581 178.2785 235.0084 260.3203 310.9863 340.2986 373.3655 459.3762 493.4885 527.7606 591.0508 665.3410 721.8462 821.3496 858.2782 896.4720 902.3255 929.5439 974.8572 996.2064 1055.6128 1073.4884 1118.0560 1160.7144 1210.7888 1222.8314 1286.2262 1321.5075 1362.5696 1374.1946 1393.5484 1406.1267 1433.8245 1463.0362 1490.0328 1499.2602 1542.2478 1764.3291 3019.7322 3067.4166 3133.7218 3148.7517 3173.1962 3197.1316 3274.5342 3882.0620 Zero-point correction (Hartree): 0.141275 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96027495 Electronic state : 2-A Cartesian coordinates (Angs): C 1.786110 -1.158595 -0.080084 C 1.592697 0.301767 -0.430502 C 0.304501 1.017513 -0.166818 O 2.004350 1.200795 0.533674 C -0.068084 2.058461 -0.960853 C -0.536229 0.663425 1.035809 O -1.917541 0.485807 0.681777 N -2.169215 -0.660375 -0.053262 O -3.302053 -0.758975 -0.396928 O -1.246458 -1.401708 -0.250692 O 3.168982 -1.445899 -0.060496 H 1.324635 -1.401759 0.878533 H 1.338739 -1.787725 -0.846824 H 1.994922 0.510255 -1.426349 H 3.584053 -0.890057 0.605655 H 0.534936 2.349374 -1.808230 H -0.973070 2.615708 -0.760394 H -0.168630 -0.210523 1.560496 H -0.583286 1.501762 1.725948 Rotational constants (GHz): 1.8783200 0.7224900 0.5890500 Vibrational harmonic frequencies (cm-1): i501.0938 54.3855 71.9758 91.3916 103.0519 138.1338 182.8765 254.2515 298.4434 344.5823 361.1847 381.5056 467.9672 491.8465 534.6644 589.2985 664.8186 722.8244 821.2454 860.5005 895.3738 908.0161 928.7265 978.0598 996.5446 1064.8679 1089.4497 1106.8932 1152.7492 1215.5081 1235.6788 1279.4055 1323.0424 1360.6268 1364.5683 1393.9471 1404.5185 1430.8968 1463.9135 1495.0407 1498.8368 1543.8982 1765.2953 3055.8448 3079.0304 3134.2309 3144.5360 3171.8531 3199.6115 3273.7413 3860.1088 Zero-point correction (Hartree): 0.141815 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95758183 Electronic state : 2-A Cartesian coordinates (Angs): C 1.832464 -1.102827 0.013795 C 1.636789 0.347418 -0.361102 C 0.309337 1.012269 -0.170125 O 1.957023 1.295847 0.584108 C -0.088058 2.001818 -1.016811 C -0.547427 0.662940 1.023651 O -1.925324 0.485746 0.655722 N -2.177918 -0.673756 -0.054654 O -1.263836 -1.435575 -0.211810 O -3.304583 -0.765238 -0.421172 O 3.217292 -1.354090 -0.137421 H 1.515435 -1.277846 1.044118 H 1.235880 -1.728123 -0.654919 H 2.070375 0.536848 -1.347496 H 3.403037 -2.263622 0.103257 H 0.527149 2.287416 -1.857064 H -1.021551 2.525458 -0.862970 H -0.187695 -0.210427 1.555154 H -0.600404 1.503362 1.710637 Rotational constants (GHz): 1.8704300 0.7141900 0.5836000 Vibrational harmonic frequencies (cm-1): i538.9428 31.8927 70.9188 86.3319 96.6656 136.9630 178.9487 222.1104 259.0152 312.0502 337.5646 377.4367 461.0860 500.0104 519.9753 590.3987 666.4484 720.6927 821.6312 855.5129 898.8340 908.1841 930.9999 975.3545 996.2104 1069.4916 1101.3348 1114.7344 1153.2602 1198.1615 1254.3498 1275.7006 1294.3402 1324.0832 1365.7860 1391.1163 1415.8081 1429.9589 1484.3909 1493.7599 1507.3585 1542.2438 1763.2634 3052.9439 3059.8976 3102.3769 3134.6999 3172.6145 3197.6155 3274.4211 3899.6003 Zero-point correction (Hartree): 0.141311 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96183654 Electronic state : 2-A Cartesian coordinates (Angs): C 2.629007 -0.922654 -0.603459 C 2.240438 0.488707 -0.194275 C 0.806572 0.913824 -0.175306 O 2.015824 0.675014 1.150920 C 0.516301 2.251187 -0.274138 C -0.261039 -0.143766 -0.108236 O -1.520170 0.544510 -0.053333 N -2.615013 -0.295414 0.013417 O -2.407757 -1.474775 0.020583 O -3.649766 0.291337 0.054738 O 1.964572 -1.905362 0.149170 H 2.385039 -1.087166 -1.653649 H 3.714910 -1.011351 -0.494284 H 2.901491 1.226042 -0.659670 H 2.047178 -1.656939 1.076861 H 1.324987 2.965409 -0.318919 H -0.498250 2.615128 -0.271568 H -0.236007 -0.785824 -0.988187 H -0.143547 -0.766980 0.771363 Rotational constants (GHz): 2.0277000 0.6412700 0.5215300 Vibrational harmonic frequencies (cm-1): i529.4498 41.4766 59.3891 102.6661 115.0922 149.4133 193.8838 223.3458 277.4444 304.4207 364.6347 412.5351 452.1691 469.3993 565.9934 641.3977 721.1407 752.9111 821.5151 830.2760 874.7850 923.4921 948.4759 968.2257 1005.0953 1023.7586 1089.2804 1115.2808 1153.0437 1206.4358 1262.1001 1279.9187 1299.0506 1353.5827 1370.1868 1400.5448 1427.4147 1436.3048 1447.1235 1486.2046 1510.1473 1528.6574 1762.9286 3035.6412 3054.5174 3106.3289 3109.1729 3184.3448 3188.9424 3296.0376 3828.5829 Zero-point correction (Hartree): 0.141644 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95814542 Electronic state : 2-A Cartesian coordinates (Angs): C -1.568149 1.692784 -0.411411 C -2.083020 0.267017 -0.293012 C -1.173805 -0.923106 -0.175015 O -2.410473 -0.201868 0.951440 C -1.595376 -2.135132 -0.640668 C 0.161441 -0.804559 0.495336 O 1.033173 -0.170203 -0.473130 N 2.352718 -0.072589 -0.061390 O 2.648781 -0.593253 0.974039 O 3.033432 0.538819 -0.824516 O -0.526423 2.040252 0.468019 H -1.291756 1.866251 -1.454896 H -2.415104 2.341956 -0.181118 H -2.860500 0.113819 -1.051763 H 0.308778 1.926029 0.009991 H -2.567644 -2.241793 -1.099088 H -0.982294 -3.018532 -0.532985 H 0.103587 -0.185743 1.385524 H 0.561436 -1.785868 0.735874 Rotational constants (GHz): 1.7901900 0.7544600 0.6162500 Vibrational harmonic frequencies (cm-1): i545.8468 39.3535 52.1802 67.7122 144.9337 174.5635 190.6713 222.4344 250.6923 309.4503 328.6391 369.6360 427.5439 470.8997 581.6575 637.0398 712.6857 741.9547 817.9964 822.6188 889.5332 891.6236 945.2197 975.6128 1000.5676 1023.6738 1059.7809 1135.5992 1163.1891 1205.2415 1270.2161 1271.5995 1330.7877 1347.3125 1391.7384 1400.6194 1416.7195 1443.0970 1460.5739 1490.9945 1505.7120 1545.6886 1762.2693 3019.0070 3055.3739 3102.8068 3121.5364 3174.5821 3189.2251 3275.7257 3892.4482 Zero-point correction (Hartree): 0.141521 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96266655 Electronic state : 2-A Cartesian coordinates (Angs): C -1.231841 1.607631 0.533720 C -1.985544 0.362742 0.098212 C -1.208760 -0.865281 -0.281341 O -2.345260 -0.519108 1.086820 C -1.746770 -1.785704 -1.133970 C 0.160760 -1.060235 0.292680 O 1.001903 -0.117837 -0.412556 N 2.319797 -0.094913 0.020790 O 2.975258 0.728708 -0.532962 O 2.631126 -0.880240 0.867872 O -0.737106 2.323878 -0.570238 H -1.936226 2.260157 1.049348 H -0.446755 1.345581 1.248403 H -2.772729 0.609151 -0.619829 H 0.018279 1.849475 -0.930934 H -2.739119 -1.644201 -1.536154 H -1.209639 -2.685064 -1.398772 H 0.182747 -0.840984 1.356623 H 0.530420 -2.067852 0.118495 Rotational constants (GHz): 1.6542100 0.7712800 0.6220600 Vibrational harmonic frequencies (cm-1): i544.6693 48.0187 57.6741 94.6863 130.7459 159.7601 184.6271 246.9545 264.4377 362.2779 404.3387 423.1342 428.6325 486.5811 531.3562 581.1618 644.0773 740.5754 804.9432 819.2593 886.6496 937.8044 975.7709 986.1688 1022.0075 1063.2827 1103.0441 1126.7603 1142.8840 1182.4331 1249.4425 1254.9080 1317.1291 1341.5387 1359.6758 1394.7068 1412.1283 1439.4394 1457.9700 1509.1084 1522.3291 1547.3007 1769.0567 3055.4691 3064.9718 3115.9542 3119.7263 3173.3545 3176.8137 3276.1684 3850.3122 Zero-point correction (Hartree): 0.141810 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95723036 Electronic state : 2-A Cartesian coordinates (Angs): C -1.440864 1.505398 0.554851 C -2.007563 0.176128 0.088733 C -1.081739 -0.939736 -0.289292 O -2.280600 -0.747555 1.066010 C -1.492672 -1.904821 -1.162903 C 0.283675 -0.994196 0.325352 O 1.084496 -0.074552 -0.442640 N 2.385390 0.042092 0.010948 O 2.690742 -0.598236 0.978851 O 3.046507 0.783829 -0.641615 O -1.100802 2.335229 -0.531247 H -2.181193 1.971640 1.211798 H -0.535624 1.355906 1.140163 H -2.811701 0.325193 -0.641651 H -1.899174 2.691877 -0.926758 H -2.482431 -1.870916 -1.594130 H -0.849241 -2.733139 -1.422506 H 0.261882 -0.689747 1.367803 H 0.711984 -1.991815 0.253342 Rotational constants (GHz): 1.6064500 0.7384000 0.6027800 Vibrational harmonic frequencies (cm-1): i524.6883 43.2804 47.9527 80.0277 113.2892 152.8932 166.9238 228.9759 249.6703 270.6787 362.1568 412.8792 429.1277 486.4335 530.6400 577.1563 643.5647 739.8483 808.6308 821.0036 887.1658 948.3285 977.4402 986.5813 1028.0696 1069.6837 1078.7916 1131.1770 1144.8832 1182.3265 1244.6767 1256.0765 1323.3959 1342.1606 1377.2216 1383.6540 1399.8337 1443.2969 1462.2409 1509.6248 1525.4411 1547.3336 1760.9326 3025.6708 3052.7277 3111.5092 3139.7246 3172.3967 3175.1662 3275.6949 3887.0396 Zero-point correction (Hartree): 0.141281 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95752863 Electronic state : 2-A Cartesian coordinates (Angs): C 1.403896 -1.370719 -0.142475 C 1.857211 0.075582 -0.208830 C 0.831439 1.167836 -0.191587 O 2.134251 0.702205 0.980617 C 1.103430 2.381811 -0.752544 C -0.492004 0.902431 0.459059 O -1.209046 0.063405 -0.471702 N -2.457433 -0.331312 -0.023806 O -2.809386 0.071057 1.048639 O -3.028832 -1.037257 -0.792053 O 2.495259 -2.224902 0.122677 H 0.707442 -1.505050 0.683508 H 0.894132 -1.637112 -1.072706 H 2.624105 0.215238 -0.980076 H 3.072110 -2.255735 -0.644186 H 2.063465 2.573476 -1.208731 H 0.381436 3.185068 -0.721507 H -0.372107 0.383165 1.405901 H -1.050354 1.822429 0.617283 Rotational constants (GHz): 1.5901200 0.6904200 0.5489100 Vibrational harmonic frequencies (cm-1): i556.4539 46.6937 54.7110 114.9414 118.6627 160.9836 174.8499 202.8630 248.4804 265.1235 344.9071 384.6438 433.6785 504.9623 521.2599 583.9184 647.5507 748.4673 820.8182 878.0045 884.5455 907.1688 955.1611 983.5502 1023.1388 1058.2202 1072.8951 1122.6682 1156.8085 1206.6476 1226.1538 1255.9769 1328.7158 1341.9787 1380.1947 1398.2538 1407.9531 1446.0955 1461.6520 1498.9340 1520.0620 1547.8104 1763.2710 3026.6098 3056.7028 3111.9702 3136.2883 3172.8975 3176.0696 3276.9141 3880.8557 Zero-point correction (Hartree): 0.141341 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96067071 Electronic state : 2-A Cartesian coordinates (Angs): C 1.398972 -1.382345 -0.238939 C 1.839510 0.066106 -0.289048 C 0.828992 1.165172 -0.180914 O 2.165444 0.623226 0.929588 C 1.109367 2.405960 -0.676490 C -0.484846 0.883740 0.481508 O -1.224423 0.093923 -0.473068 N -2.463090 -0.322113 -0.015795 O -2.785603 0.021522 1.086205 O -3.056234 -0.983167 -0.806415 O 2.516089 -2.203975 0.019641 H 0.626805 -1.519591 0.522596 H 0.993531 -1.685921 -1.202758 H 2.586197 0.226010 -1.071513 H 2.883495 -1.957352 0.873577 H 2.063230 2.608346 -1.140880 H 0.399794 3.215940 -0.587444 H -0.354108 0.322540 1.402502 H -1.031473 1.800797 0.690171 Rotational constants (GHz): 1.6118300 0.6874500 0.5497500 Vibrational harmonic frequencies (cm-1): i533.2637 44.8729 51.3293 106.2555 118.1108 158.5917 175.3591 210.8742 263.1249 336.9997 371.6416 386.6675 435.9087 505.6335 526.0905 583.1052 647.4524 748.4511 820.2136 881.9917 890.8046 898.0632 954.5470 984.5001 1022.6232 1072.0856 1090.2136 1111.3781 1145.1431 1208.3153 1239.8427 1254.6981 1324.9526 1340.7284 1368.9505 1400.3912 1405.0772 1446.4609 1462.8058 1496.6852 1518.8572 1547.7846 1764.1057 3057.1627 3067.6024 3111.7751 3134.6102 3172.5683 3176.3007 3277.9990 3861.0138 Zero-point correction (Hartree): 0.141658 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95816413 Electronic state : 2-A Cartesian coordinates (Angs): C -1.387078 1.368106 -0.143113 C -1.858718 -0.066755 -0.203560 C -0.842754 -1.166886 -0.196446 O -2.127505 -0.690376 0.991639 C -1.133062 -2.376817 -0.757459 C 0.488140 -0.920831 0.446497 O 1.205310 -0.069635 -0.474208 N 2.451407 0.321726 -0.021380 O 3.018394 1.046286 -0.776277 O 2.808372 -0.099244 1.042445 O -2.549383 2.154229 0.025586 H -0.697555 1.496093 0.696001 H -0.865761 1.615113 -1.072459 H -2.636457 -0.185519 -0.962764 H -2.302638 3.078658 0.092267 H -2.098531 -2.555249 -1.207362 H -0.421073 -3.189138 -0.731848 H 0.379171 -0.416380 1.402499 H 1.042329 -1.846636 0.584331 Rotational constants (GHz): 1.5973000 0.6924900 0.5499600 Vibrational harmonic frequencies (cm-1): i559.4947 45.7229 53.6186 116.8453 119.4592 161.4209 182.3345 206.2589 240.9539 267.6066 344.7347 384.0542 435.9941 508.5665 511.8617 584.3376 647.8835 748.2992 821.4385 877.0914 885.2651 910.7795 956.7203 985.8076 1023.3194 1069.9155 1103.7544 1118.6666 1146.1988 1199.6816 1254.0536 1257.0294 1291.2557 1329.8445 1342.4719 1398.4539 1410.9969 1450.7044 1481.8815 1510.2782 1519.1354 1548.2128 1761.1279 3039.6482 3065.8821 3088.8048 3112.8007 3173.3224 3176.2826 3277.2423 3897.7611 Zero-point correction (Hartree): 0.141351 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------------- TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcptpm 3.455e+42 0.00 0.00 3.455e+42 59.1 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcpttp 1.370e+43 1.57 1.57 9.644e+41 16.5 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmttp 1.918e+43 2.63 2.63 2.241e+41 3.84 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhtttp 2.602e+43 2.94 2.94 1.828e+41 3.13 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhptpm 2.016e+43 2.94 2.94 1.412e+41 2.42 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhttpm 1.996e+43 2.94 2.94 1.391e+41 2.38 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hctttp 3.000e+43 3.22 3.22 1.303e+41 2.23 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmttp 2.741e+43 3.27 3.27 1.103e+41 1.89 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmmpm 8.693e+42 2.77 2.77 8.101e+40 1.39 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhpptp 9.785e+42 2.88 2.88 7.547e+40 1.29 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcptmm 9.020e+42 3.16 3.16 4.321e+40 0.74 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcttpm 2.474e+43 3.84 3.84 3.806e+40 0.652 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtpm 3.810e+42 2.87 2.87 2.983e+40 0.511 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtpm 2.140e+43 3.90 3.90 2.962e+40 0.507 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtmm 1.997e+43 3.89 3.89 2.806e+40 0.48 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmpmm 9.485e+42 3.64 3.64 2.021e+40 0.346 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clpttp 2.086e+43 4.20 4.20 1.725e+40 0.295 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.cltttp 3.326e+43 4.49 4.49 1.681e+40 0.288 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlptpm 1.386e+43 4.08 4.08 1.411e+40 0.241 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmttp 1.130e+43 4.02 4.02 1.278e+40 0.219 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcptpp 1.762e+43 4.42 4.42 1.013e+40 0.173 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hltttp 3.929e+43 5.06 5.06 7.619e+39 0.13 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtmp 6.922e+42 4.28 4.28 5.065e+39 0.0867 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlpttp 2.088e+43 4.96 4.96 4.804e+39 0.0822 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhppmm 3.763e+42 4.06 4.06 3.943e+39 0.0675 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chtttp 4.331e+43 5.70 5.70 2.854e+39 0.0489 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcpttm 1.928e+43 5.25 5.25 2.731e+39 0.0467 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmttp 3.016e+43 5.54 5.54 2.630e+39 0.045 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtmp 3.559e+42 4.29 4.29 2.561e+39 0.0438 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptmm 2.121e+43 5.35 5.35 2.514e+39 0.043 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptpm 8.219e+42 4.84 4.84 2.337e+39 0.04 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtmp 2.412e+43 5.49 5.49 2.252e+39 0.0385 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccpttp 4.101e+43 5.81 5.81 2.247e+39 0.0385 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcttmp 3.106e+43 5.66 5.66 2.190e+39 0.0375 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttpm 1.523e+43 5.25 5.25 2.148e+39 0.0368 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttmm 2.031e+43 5.42 5.42 2.146e+39 0.0367 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttmm 4.036e+43 5.83 5.83 2.131e+39 0.0365 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhttpp 3.130e+43 5.71 5.71 2.025e+39 0.0347 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.cctttp 4.409e+43 5.96 5.96 1.863e+39 0.0319 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtmm 3.581e+42 4.53 4.53 1.717e+39 0.0294 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtpp 4.076e+43 6.01 6.01 1.608e+39 0.0275 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.llpmmt 2.067e+43 5.61 5.61 1.587e+39 0.0272 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttmp 2.200e+43 5.66 5.66 1.559e+39 0.0267 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhttmm 1.099e+43 5.30 5.30 1.420e+39 0.0243 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtmm 1.112e+43 5.36 5.36 1.311e+39 0.0224 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtmp 7.738e+42 5.19 5.19 1.199e+39 0.0205 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtpp 6.685e+42 5.11 5.11 1.193e+39 0.0204 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmttp 7.684e+42 5.20 5.20 1.186e+39 0.0203 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttpm 2.955e+43 6.16 6.16 8.943e+38 0.0153 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtmm 2.954e+43 6.17 6.17 8.894e+38 0.0152 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clmttp 2.562e+43 6.17 6.17 7.680e+38 0.0131 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptmm 3.545e+43 6.44 6.44 6.718e+38 0.0115 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.llptpt 1.639e+43 6.01 6.01 6.412e+38 0.011 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttmm 8.310e+43 6.97 6.97 6.402e+38 0.011 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.lhttmm 3.370e+43 6.46 6.46 6.202e+38 0.0106 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmttm 3.436e+43 6.53 6.53 5.594e+38 0.00958 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtmm 4.724e+43 6.76 6.76 5.242e+38 0.00897 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.lhmtmm 2.307e+43 6.35 6.35 5.044e+38 0.00864 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhptpp 1.564e+43 6.14 6.14 4.939e+38 0.00845 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chpttp 1.698e+43 6.25 6.25 4.400e+38 0.00753 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clppmt 6.627e+42 5.84 5.84 3.476e+38 0.00595 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhtttm 4.316e+43 6.97 6.97 3.331e+38 0.0057 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hctttm 4.268e+43 7.05 7.05 2.890e+38 0.00495 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmttm 3.792e+43 7.02 7.02 2.689e+38 0.0046 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccttmm 3.323e+43 7.04 7.04 2.296e+38 0.00393 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptmp 4.492e+42 5.92 5.92 2.031e+38 0.00348 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlptmm 5.368e+42 6.17 6.17 1.596e+38 0.00273 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtpm 1.303e+43 6.77 6.77 1.415e+38 0.00242 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clmtmm 1.786e+43 6.98 6.98 1.354e+38 0.00232 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttpp 4.933e+43 7.64 7.64 1.231e+38 0.00211 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptpt 6.362e+42 6.55 6.55 1.008e+38 0.00173 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptpp 7.030e+42 6.62 6.62 9.737e+37 0.00167 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.llptpp 2.679e+43 7.58 7.58 7.439e+37 0.00127 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtpm 2.448e+43 7.63 7.63 6.173e+37 0.00106 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhpttm 2.025e+43 7.56 7.56 5.799e+37 0.000993 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptpp 3.783e+43 7.97 7.97 5.423e+37 0.000928 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttpm 3.637e+43 8.03 8.03 4.667e+37 0.000799 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chptpp 7.969e+42 7.14 7.14 4.646e+37 0.000795 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttmp 4.953e+43 8.22 8.22 4.631e+37 0.000793 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtpp 3.182e+43 8.02 8.02 4.168e+37 0.000713 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtpp 1.342e+43 7.56 7.56 3.821e+37 0.000654 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clpttm 3.523e+43 8.39 8.39 2.461e+37 0.000421 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttpp 9.848e+42 7.64 7.64 2.457e+37 0.000421 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttpp 1.494e+43 7.91 7.91 2.374e+37 0.000406 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccttpp 5.251e+43 8.65 8.65 2.366e+37 0.000405 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptpm 2.645e+43 8.30 8.30 2.181e+37 0.000373 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmttm 2.215e+43 8.27 8.27 1.919e+37 0.000329 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttmp 3.053e+43 8.47 8.47 1.866e+37 0.000319 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtpp 1.426e+43 8.03 8.03 1.854e+37 0.000317 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtmp 2.139e+43 8.33 8.33 1.661e+37 0.000284 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hltttm 5.692e+43 8.96 8.96 1.517e+37 0.00026 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptmp 2.693e+43 8.64 8.64 1.234e+37 0.000211 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlpttm 3.128e+43 8.77 8.77 1.166e+37 0.0002 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clmttm 8.464e+42 8.20 8.20 8.224e+36 0.000141 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chpttm 6.502e+42 8.25 8.25 5.814e+36 9.95e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.lhtttm 7.071e+43 9.85 9.85 4.252e+36 7.28e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlptpp 1.144e+43 8.80 8.80 4.021e+36 6.88e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clpppp 1.602e+43 9.11 9.11 3.367e+36 5.76e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.cctttm 6.300e+43 10.10 10.10 2.449e+36 4.19e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chtmpm 1.692e+43 9.33 9.33 2.424e+36 4.15e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccpttm 5.121e+43 10.03 10.03 2.251e+36 3.85e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chtttm 7.051e+43 10.41 10.41 1.647e+36 2.82e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmttm 4.673e+43 10.26 10.26 1.400e+36 2.4e-05 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmmtm 1.684e+43 9.75 9.75 1.182e+36 2.02e-05 Total 5.842e+42 100 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96493414 Electronic state : 2-A Cartesian coordinates (Angs): C -0.309931 -1.059790 1.404608 C -0.487615 -0.967580 0.094642 C -1.846780 -0.743972 -0.488619 C 0.624353 -1.087371 -0.908300 O -2.885990 -0.835176 0.191990 C -1.783401 1.292363 -0.647116 H -1.899842 -0.881274 -1.584057 O -1.924986 1.723476 0.607363 H -1.163570 -0.976488 2.062769 H 0.667276 -1.219741 1.840020 H -0.814100 1.531407 -1.065565 H -2.653696 1.334783 -1.293182 H -2.751267 1.373674 0.969306 O 1.920901 -0.911880 -0.331694 H 0.682054 -2.097412 -1.313913 H 0.491199 -0.394146 -1.739078 N 2.229314 0.401470 -0.010982 O 1.496894 1.260953 -0.413315 O 3.225306 0.502255 0.629315 Rotational constants (GHz): 1.9387900 0.7116900 0.6197100 Vibrational harmonic frequencies (cm-1): i340.3257 47.7299 60.6052 71.0834 112.2495 120.9774 178.9365 211.3525 260.2065 315.5218 350.3653 399.4515 408.9082 498.1201 522.3590 631.6524 668.9012 703.3966 735.6489 740.0269 819.3309 909.9540 926.1664 945.4053 978.9350 987.0063 1032.9064 1077.5882 1094.8023 1131.7089 1234.6417 1266.5823 1303.7178 1378.7715 1385.5647 1401.8417 1429.5689 1436.8360 1485.7475 1511.6474 1551.2465 1734.2832 1766.5531 2936.6024 3088.1701 3118.8630 3130.2057 3175.1290 3248.1669 3267.6272 3781.2302 Zero-point correction (Hartree): 0.140277 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96683493 Electronic state : 2-A Cartesian coordinates (Angs): C -0.394742 -1.084013 1.406303 C -0.609220 -0.973455 0.102455 C -1.977973 -0.667027 -0.427189 C 0.463960 -1.136550 -0.934316 O -2.985569 -0.742644 0.282783 C -1.694979 1.418075 -0.608477 H -2.071342 -0.735357 -1.527977 O -1.307602 1.909824 0.566220 H -1.225879 -0.956428 2.086629 H 0.582865 -1.308888 1.812622 H -0.967650 1.419952 -1.414994 H -2.728076 1.630930 -0.841345 H -0.357506 1.771622 0.679196 O 1.791329 -1.000403 -0.403488 H 0.482359 -2.150015 -1.333835 H 0.331103 -0.444348 -1.765657 N 2.130744 0.277694 -0.030340 O 1.372734 1.170675 -0.323638 O 3.168688 0.348360 0.538758 Rotational constants (GHz): 1.8799500 0.7712300 0.6518400 Vibrational harmonic frequencies (cm-1): i304.9027 66.2003 78.9043 101.9831 126.4824 159.8684 176.9261 221.7073 269.0731 311.2460 344.0850 376.5090 397.1015 508.4869 521.3187 631.3685 672.6807 715.6692 733.5489 745.6714 822.8190 909.8237 936.7589 943.5720 968.1399 988.5957 1026.4562 1053.0379 1085.2808 1125.5726 1232.7280 1273.7066 1301.1237 1372.6946 1394.3435 1406.1037 1426.6537 1435.0568 1485.9545 1508.9505 1564.1075 1733.9760 1755.9979 2918.4589 3092.6991 3117.7543 3136.6818 3168.7381 3259.6071 3262.8588 3791.9834 Zero-point correction (Hartree): 0.140470 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97166737 Electronic state : 2-A Cartesian coordinates (Angs): C 0.261745 -1.762894 -0.921854 C 0.665337 -1.081291 0.140958 C 2.124045 -0.860413 0.384858 C -0.246851 -0.496954 1.178234 O 2.996640 -1.308066 -0.317229 C 1.816591 1.923697 -0.458167 H 2.370718 -0.281306 1.294257 O 0.890071 2.652756 0.209191 H 1.001607 -2.144300 -1.612744 H -0.782020 -1.966107 -1.121348 H 2.833730 2.145892 -0.178863 H 1.583625 1.570639 -1.453406 H 0.012395 2.451766 -0.132899 O -1.627051 -0.716792 0.872915 H -0.130250 -1.005161 2.135765 H -0.049453 0.564295 1.330431 N -2.141212 0.104704 -0.111584 O -3.139547 -0.312935 -0.598357 O -1.567247 1.134848 -0.344555 Rotational constants (GHz): 1.3703700 0.7822402 0.5748067 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96139336 Electronic state : 2-A Cartesian coordinates (Angs): C 0.093615 -1.938730 -0.611029 C 0.513792 -1.014800 0.240511 C 1.964272 -0.630408 0.302585 C -0.382582 -0.296767 1.209043 O 2.823368 -1.203031 -0.384134 C 1.849018 1.222175 -0.607040 H 2.259905 -0.132768 1.245931 O 1.551103 2.188791 0.287497 H 0.807615 -2.416288 -1.267936 H -0.945389 -2.234560 -0.667421 H 2.855377 1.208043 -1.005772 H 1.027282 1.014995 -1.278020 H 2.348214 2.509767 0.719747 O -1.771482 -0.438746 0.893980 H -0.320321 -0.739142 2.203411 H -0.124521 0.758965 1.282289 N -2.184413 0.313402 -0.193505 O -1.407659 1.100879 -0.655471 O -3.301075 0.075651 -0.527137 Rotational constants (GHz): 1.7104500 0.7512100 0.6099700 Vibrational harmonic frequencies (cm-1): i302.6615 42.6402 65.4852 75.1997 92.3838 126.1195 163.9051 241.8984 262.1661 319.7513 346.7151 385.2851 401.4691 441.6403 509.2193 627.1946 665.4729 701.1562 730.3218 751.5382 820.2691 914.4164 927.6589 950.1353 972.1765 993.7218 1036.2119 1091.1558 1095.8425 1103.2006 1223.4389 1239.3025 1307.6883 1377.9566 1380.3571 1386.7354 1430.8563 1439.2061 1491.9668 1506.1628 1555.6401 1736.6495 1762.5642 2921.5518 3094.3043 3139.1923 3141.6044 3172.4538 3265.0740 3271.0008 3864.2945 Zero-point correction (Hartree): 0.140249 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95972804 Electronic state : 2-A Cartesian coordinates (Angs): C -0.032269 -1.580510 -1.079139 C 0.326072 -1.029788 0.071620 C 1.772102 -0.785075 0.395499 C -0.643567 -0.636495 1.148164 O 2.689604 -1.320830 -0.228318 C 1.814686 1.188112 -0.352195 H 1.953317 -0.400799 1.418774 O 2.978394 1.753363 0.004933 H 0.732976 -1.858345 -1.791779 H -1.067458 -1.774321 -1.326203 H 1.795500 0.879889 -1.387518 H 0.901547 1.588268 0.075827 H 2.912843 2.168215 0.869537 O -1.999202 -0.579529 0.695931 H -0.687506 -1.396337 1.928601 H -0.367827 0.310358 1.612982 N -2.299646 0.529960 -0.076387 O -1.483730 1.407750 -0.135270 O -3.372317 0.468732 -0.583427 Rotational constants (GHz): 1.8447100 0.6491600 0.5462300 Vibrational harmonic frequencies (cm-1): i342.9853 53.2141 60.1152 71.4283 74.1283 114.3846 153.4841 216.9069 245.6425 304.1586 318.9015 362.6835 398.9766 422.4364 497.7427 627.3140 674.8546 707.1390 723.3587 748.8675 819.5760 913.8964 928.3168 950.2429 965.2261 993.3604 1031.5094 1056.2292 1093.5536 1100.9998 1228.8682 1252.7410 1302.5305 1371.7553 1379.6469 1393.5195 1428.8451 1436.8693 1485.9834 1500.9380 1582.6566 1738.3058 1764.1263 2910.1759 3087.8560 3128.4378 3129.2876 3170.3715 3262.5701 3266.1170 3874.0371 Zero-point correction (Hartree): 0.139707 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96694518 Electronic state : 2-A Cartesian coordinates (Angs): C -0.045660 -1.639484 -1.054554 C 0.290953 -1.057995 0.089055 C 1.715469 -0.725829 0.393292 C -0.700151 -0.697197 1.159786 O 2.658161 -1.108357 -0.319464 C 1.734376 1.272687 -0.140626 H 1.910057 -0.435822 1.441571 O 3.016128 1.587218 0.063098 H 0.726717 -1.882867 -1.771667 H -1.072332 -1.883800 -1.292321 H 1.406907 1.065146 -1.153803 H 1.051686 1.804791 0.508939 H 3.569492 0.962235 -0.428878 O -2.037536 -0.574621 0.665803 H -0.795510 -1.495142 1.895772 H -0.412395 0.216076 1.679882 N -2.256269 0.558208 -0.100946 O -1.390155 1.387835 -0.129181 O -3.316678 0.561530 -0.637080 Rotational constants (GHz): 1.9427500 0.6598200 0.5608900 Vibrational harmonic frequencies (cm-1): i335.6476 58.4281 62.7571 69.5956 115.3890 121.6094 147.8767 218.7213 254.2918 311.9522 344.5110 386.0039 410.3405 491.8239 523.3627 624.5647 668.8247 713.0227 727.7679 748.5863 820.4855 920.1771 927.5432 956.0100 975.7313 995.3622 1030.7188 1055.4769 1092.3556 1122.4191 1236.1323 1263.9826 1303.5032 1377.1498 1382.9894 1396.8663 1428.9642 1436.5112 1487.3677 1508.1943 1569.7347 1729.8937 1764.5709 2944.4175 3093.5400 3119.7421 3136.4280 3171.0627 3250.9958 3263.9684 3758.4029 Zero-point correction (Hartree): 0.140153 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96300277 Electronic state : 2-A Cartesian coordinates (Angs): C 0.319335 -0.001840 1.800731 C 0.368490 -0.066369 0.477402 C 1.257708 0.851972 -0.299138 C -0.469546 -1.032165 -0.313981 O 2.054284 1.626321 0.263741 C 2.621974 -0.489830 -0.983440 H 0.887039 1.080194 -1.313618 O 3.304610 -0.857434 0.106770 H 0.923377 0.726514 2.324332 H -0.332289 -0.646610 2.376121 H 2.071107 -1.311183 -1.427453 H 3.090960 0.218516 -1.657615 H 3.657622 -0.064338 0.534950 O -1.846761 -1.042095 0.092066 H -0.409519 -0.829066 -1.383071 H -0.173720 -2.064150 -0.130815 N -2.528973 0.120308 -0.229016 O -1.958607 0.925253 -0.910401 O -3.628468 0.157625 0.221678 Rotational constants (GHz): 2.3996100 0.5706800 0.5534300 Vibrational harmonic frequencies (cm-1): i381.7898 23.8463 50.3759 77.3123 92.4704 103.2245 156.9305 206.9775 266.9294 299.8907 344.8476 396.3225 442.5550 497.4484 511.4929 621.3501 683.6892 706.9085 735.8433 751.9437 821.3040 901.2786 925.4627 949.3305 979.5254 1000.2206 1023.8215 1074.4783 1077.6051 1129.6187 1255.3396 1259.7386 1310.1099 1375.6445 1382.0735 1392.9355 1429.6930 1435.3209 1491.0126 1513.9120 1549.5172 1728.7971 1764.5998 2959.1981 3091.6001 3113.4627 3140.1827 3169.8066 3229.1613 3263.5767 3774.9194 Zero-point correction (Hartree): 0.140070 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95899079 Electronic state : 2-A Cartesian coordinates (Angs): C 0.243945 0.074700 1.367743 C 0.448453 0.304982 0.077245 C 1.699683 0.993035 -0.391056 C -0.509134 -0.074569 -1.014936 O 2.425809 1.628154 0.377754 C 2.807017 -0.782894 -0.659884 H 1.734638 1.192998 -1.478604 O 2.943069 -1.354468 0.538888 H 0.979417 0.417594 2.084254 H -0.645200 -0.420743 1.734419 H 2.155653 -1.267562 -1.382783 H 3.723599 -0.338503 -1.019690 H 2.087409 -1.664305 0.863488 O -1.633651 -0.816843 -0.546912 H -0.844835 0.808120 -1.558392 H -0.047028 -0.753705 -1.733428 N -2.653988 -0.041298 0.001875 O -3.507600 -0.699899 0.503558 O -2.565817 1.146016 -0.097920 Rotational constants (GHz): 2.3418500 0.5517900 0.5164800 Vibrational harmonic frequencies (cm-1): i350.6325 29.7200 62.2990 67.1475 89.5296 122.8442 164.8854 209.0681 262.4565 321.5519 339.9747 362.6117 405.8217 453.6236 506.4033 631.4479 672.0475 695.9368 705.3339 751.8318 817.1354 902.4914 919.5422 934.7230 958.7309 989.0774 1029.8471 1044.2866 1102.7334 1113.0092 1226.8642 1260.9990 1310.6389 1377.9444 1383.6361 1395.4456 1430.4947 1438.1868 1478.5302 1508.5235 1568.1908 1736.7787 1773.2196 2927.5678 3083.8786 3103.1651 3127.1621 3166.9499 3252.7841 3259.0958 3788.2893 Zero-point correction (Hartree): 0.139571 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96008771 Electronic state : 2-A Cartesian coordinates (Angs): C 0.415289 0.463330 1.895064 C 0.441758 0.126661 0.611826 C 1.210535 0.951873 -0.381137 C -0.322382 -1.057298 0.079259 O 1.771401 2.009107 -0.065407 C 2.868202 -0.289223 -0.539865 H 0.920272 0.768812 -1.428939 O 2.568320 -1.598629 -0.389851 H 0.944704 1.346986 2.227132 H -0.153984 -0.104742 2.620001 H 3.142293 -0.039882 -1.555008 H 3.415311 0.190443 0.262245 H 2.528921 -1.818581 0.546573 O -1.731663 -0.981669 0.364908 H -0.171107 -1.184935 -0.991100 H -0.049857 -1.981916 0.583081 N -2.392032 0.017453 -0.326498 O -1.764207 0.630400 -1.144284 O -3.532943 0.131988 -0.011538 Rotational constants (GHz): 1.9090600 0.6458400 0.5937600 Vibrational harmonic frequencies (cm-1): i323.3153 43.9749 57.3217 63.0980 81.8933 102.4478 134.9396 236.8175 274.1703 289.0143 327.6182 392.5662 419.6351 458.5298 519.7067 614.6750 675.6875 710.2129 743.0956 761.2978 821.5268 894.7050 926.4561 951.7202 978.6133 1004.2958 1019.5114 1066.9997 1071.2488 1103.3950 1225.5241 1253.4037 1316.8389 1377.9100 1382.7365 1390.5679 1426.8732 1433.2300 1488.5903 1501.1649 1560.9501 1730.9642 1762.5292 2971.7352 3107.0829 3134.7440 3156.4400 3162.8699 3256.4515 3264.9940 3851.6785 Zero-point correction (Hartree): 0.140113 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96041639 Electronic state : 2-A Cartesian coordinates (Angs): C 0.149207 1.340638 1.481632 C 0.394033 0.455171 0.524962 C 1.344647 0.788550 -0.586596 C -0.297558 -0.880453 0.469004 O 1.960131 1.858519 -0.631934 C 2.894604 -0.493695 -0.046394 H 1.167245 0.208271 -1.511693 O 2.505355 -1.788202 0.007724 H 0.644470 2.302131 1.458605 H -0.556037 1.136466 2.276777 H 3.569507 -0.206515 -0.843053 H 3.058843 -0.065775 0.931964 H 2.577694 -2.202348 -0.857215 O -1.714132 -0.773831 0.691706 H -0.118013 -1.385430 -0.477842 H 0.014971 -1.536457 1.278098 N -2.393207 -0.151599 -0.340605 O -1.774724 0.103346 -1.336114 O -3.541108 0.043867 -0.097265 Rotational constants (GHz): 1.8666900 0.6396400 0.5792100 Vibrational harmonic frequencies (cm-1): i322.2535 25.9750 49.1858 71.8613 95.7121 111.5393 138.7684 230.6112 269.7245 295.8722 337.6691 395.2236 420.9688 425.0011 504.1256 620.8004 668.3792 695.0840 740.5357 747.1070 821.8042 903.7646 926.1735 943.0090 974.3712 1003.9213 1021.7022 1069.0931 1074.0338 1097.3562 1220.8805 1253.7029 1305.8507 1371.7433 1379.8986 1386.0709 1427.6387 1433.7515 1486.1547 1502.2047 1576.7926 1728.0131 1761.2850 2931.0035 3109.5446 3137.0127 3158.6680 3169.1488 3263.0199 3268.2447 3867.8132 Zero-point correction (Hartree): 0.139920 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95679954 Electronic state : 2-A Cartesian coordinates (Angs): C 0.023610 1.943870 0.608748 C 0.245729 0.661671 0.352816 C 1.262220 0.254935 -0.675485 C -0.522492 -0.435947 1.037803 O 1.922142 1.080263 -1.310098 C 2.670863 -0.486731 0.667146 H 1.103244 -0.761954 -1.082897 O 3.691142 -1.016408 -0.025586 H 0.577102 2.699089 0.066622 H -0.719290 2.259129 1.330133 H 2.920855 0.463604 1.117250 H 2.053590 -1.172358 1.242853 H 3.485887 -1.905955 -0.327555 O -1.945287 -0.245158 0.978121 H -0.274298 -1.414047 0.625368 H -0.345803 -0.447134 2.112237 N -2.473629 -0.391993 -0.294394 O -3.627029 -0.111890 -0.357674 O -1.736651 -0.782209 -1.155941 Rotational constants (GHz): 2.1694900 0.5462800 0.5359000 Vibrational harmonic frequencies (cm-1): i373.5030 26.6786 52.5574 75.9836 77.8412 102.8483 132.3802 219.7804 268.6674 277.9423 317.3187 357.5357 399.1945 433.2070 507.0501 616.3166 675.6925 713.2447 737.2472 750.8059 820.5561 902.9227 925.9299 958.0413 972.0521 1005.0684 1020.6538 1059.4387 1073.7301 1105.1115 1250.6518 1257.8513 1312.2785 1372.8801 1380.2408 1388.3700 1428.3005 1434.2621 1491.6548 1500.9214 1579.2693 1730.6236 1765.2734 2927.1425 3088.4914 3099.0719 3138.5705 3164.7289 3249.1339 3258.9274 3869.4593 Zero-point correction (Hartree): 0.139592 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96397066 Electronic state : 2-A Cartesian coordinates (Angs): C 0.018321 1.941850 0.472801 C 0.239145 0.641775 0.324992 C 1.296220 0.146913 -0.608160 C -0.563794 -0.401299 1.054686 O 2.051006 0.914505 -1.228748 C 2.661930 -0.563603 0.740604 H 1.124718 -0.876606 -0.983944 O 3.649946 -0.990195 -0.052932 H 0.604492 2.651217 -0.095915 H -0.755904 2.315265 1.130542 H 2.781113 0.394851 1.236034 H 2.196270 -1.367224 1.299706 H 3.899549 -0.266838 -0.647627 O -1.979170 -0.174566 0.972794 H -0.335375 -1.403480 0.692891 H -0.394011 -0.364855 2.129622 N -2.500661 -0.370739 -0.296761 O -1.766571 -0.819663 -1.131269 O -3.646107 -0.065202 -0.384036 Rotational constants (GHz): 2.3127700 0.5402900 0.5326600 Vibrational harmonic frequencies (cm-1): i370.6894 20.5544 53.7854 77.5551 96.4859 111.5745 135.4986 222.7647 269.6860 290.7931 334.1720 393.0100 420.9257 496.3416 525.5857 618.3251 676.2347 716.5857 741.9970 745.2921 820.8428 908.7889 926.1888 963.5080 976.6509 1003.1063 1023.3288 1061.9627 1076.3200 1128.6259 1251.4146 1264.3143 1310.9255 1379.3296 1382.3093 1397.5229 1428.3768 1434.3442 1491.9586 1512.8655 1566.1657 1724.3461 1765.9376 2967.0085 3092.9371 3106.1938 3141.7603 3168.1946 3227.9273 3262.2466 3756.1730 Zero-point correction (Hartree): 0.140036 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96192549 Electronic state : 2-A Cartesian coordinates (Angs): C 0.746254 1.725586 0.380932 C 0.646717 0.606932 -0.322000 C 1.851021 -0.006822 -0.968025 C -0.624428 -0.146196 -0.571271 O 2.938362 0.596050 -1.050918 C 2.391169 -1.328851 0.484073 H 1.619335 -0.811434 -1.689643 O 2.928765 -0.572992 1.444566 H 1.713754 2.198696 0.478366 H -0.109067 2.182611 0.855930 H 1.484036 -1.827136 0.803719 H 3.067812 -1.876740 -0.163076 H 3.655037 -0.056479 1.067380 O -1.648148 0.426003 0.245843 H -0.918339 -0.079531 -1.620386 H -0.515088 -1.205056 -0.326683 N -2.887164 -0.167471 0.094459 O -3.730916 0.334765 0.765419 O -2.969530 -1.090892 -0.666046 Rotational constants (GHz): 2.3694500 0.4795300 0.4711500 Vibrational harmonic frequencies (cm-1): i362.6505 34.8304 45.7228 87.9762 102.6484 125.9071 141.1151 183.8147 217.8767 281.6225 316.9391 359.4653 410.2945 496.5368 523.1605 629.7566 659.4832 724.5458 735.5958 766.6573 822.2992 910.9417 952.3560 979.0565 982.9520 994.1474 1043.1749 1077.2084 1105.4528 1130.2057 1238.1788 1264.6455 1276.9778 1373.4669 1382.6645 1398.6131 1434.1835 1447.5698 1508.4830 1514.4309 1550.0662 1738.9718 1764.2314 2934.8116 3066.4752 3105.7158 3114.1090 3183.4187 3234.5555 3278.0731 3777.1773 Zero-point correction (Hartree): 0.139945 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.ccttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95920716 Electronic state : 2-A Cartesian coordinates (Angs): C 0.724018 -1.915802 -0.718237 C 0.756716 -0.856203 0.077382 C 2.050095 -0.410975 0.700328 C -0.430230 -0.033523 0.473072 O 3.080170 -1.092752 0.638645 C 2.561698 1.118035 -0.616891 H 1.930202 0.331856 1.513109 O 1.700166 2.157732 -0.589831 H 1.644265 -2.449968 -0.914240 H -0.192642 -2.266542 -1.168341 H 3.552386 1.279559 -0.210619 H 2.472823 0.525311 -1.515863 H 1.946185 2.789477 0.092467 O -1.569734 -0.529846 -0.235887 H -0.611980 -0.109811 1.546909 H -0.278066 1.017669 0.226769 N -2.741227 0.145034 0.041082 O -3.678274 -0.278041 -0.558016 O -2.688374 1.050158 0.826129 Rotational constants (GHz): 1.8942100 0.5579200 0.4778400 Vibrational harmonic frequencies (cm-1): i310.2558 30.4535 43.5284 62.6754 115.3236 127.6034 136.0863 170.5282 256.5572 271.4587 313.7070 349.2596 408.4478 430.9983 501.0292 625.3284 657.3343 704.5982 740.1045 768.0391 822.3373 910.4584 950.5543 974.8361 982.0106 995.3267 1044.6214 1077.5431 1100.7596 1105.1087 1223.4737 1241.4808 1282.7159 1373.6411 1375.5380 1389.3568 1431.6396 1446.0503 1503.3397 1513.0729 1571.8527 1738.1926 1761.3276 2912.1528 3073.5823 3123.2804 3137.0497 3180.5216 3269.6667 3277.6109 3864.0649 Zero-point correction (Hartree): 0.139803 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.cctttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95648078 Electronic state : 2-A Cartesian coordinates (Angs): C -0.504457 1.916249 -0.643175 C -0.559657 0.847056 0.137679 C -1.864357 0.395737 0.733551 C 0.614368 0.004770 0.531541 O -2.857833 1.123705 0.778442 C -2.368806 -0.920393 -0.823066 H -1.775734 -0.457174 1.435600 O -3.430308 -1.652492 -0.450856 H -1.415456 2.467262 -0.837445 H 0.420071 2.261181 -1.082027 H -2.621504 -0.138720 -1.524694 H -1.425625 -1.440717 -0.962736 H -3.163036 -2.426425 0.053019 O 1.722252 0.366263 -0.296852 H 0.875290 0.167051 1.578944 H 0.401540 -1.059539 0.408614 N 2.885192 -0.327554 -0.017079 O 3.802454 0.004625 -0.696955 O 2.839131 -1.159670 0.845107 Rotational constants (GHz): 2.0971400 0.4790600 0.4345600 Vibrational harmonic frequencies (cm-1): i359.1958 29.5113 45.6328 77.7184 92.3405 125.1572 134.5923 183.2354 226.0787 268.7678 310.8189 321.1127 367.4664 419.3704 502.3014 631.1005 651.1193 716.4434 743.3613 764.1429 822.0565 914.8650 953.1781 968.5518 979.3343 996.0111 1038.8279 1056.1952 1100.3645 1104.9532 1233.6089 1253.6996 1275.6884 1371.9029 1374.6890 1391.8905 1432.0851 1446.4049 1496.7923 1510.3049 1580.5364 1740.2245 1764.4668 2905.3593 3065.3976 3104.0269 3111.9945 3177.8383 3257.4612 3274.8548 3870.9629 Zero-point correction (Hartree): 0.139389 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.cctttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96349039 Electronic state : 2-A Cartesian coordinates (Angs): C -0.474911 1.933317 -0.496227 C -0.533022 0.789030 0.171414 C -1.835104 0.276648 0.702476 C 0.641067 -0.087923 0.485248 O -2.867060 0.967242 0.723523 C -2.388116 -0.988763 -0.835088 H -1.748924 -0.591256 1.381061 O -3.568206 -1.444606 -0.405247 H -1.385723 2.498868 -0.642598 H 0.452229 2.322866 -0.889611 H -2.381030 -0.192718 -1.571968 H -1.640681 -1.768013 -0.921643 H -4.133943 -0.685846 -0.197611 O 1.766468 0.398569 -0.249406 H 0.867181 -0.067416 1.552886 H 0.447342 -1.126217 0.208793 N 2.931761 -0.314099 -0.032487 O 2.875604 -1.252300 0.711514 O 3.860911 0.115418 -0.637738 Rotational constants (GHz): 2.3437400 0.4665400 0.4257500 Vibrational harmonic frequencies (cm-1): i355.1707 31.7626 46.6622 85.9708 96.4345 126.2527 144.1828 164.9246 220.0195 278.3947 315.6517 345.7597 403.1242 488.0531 529.4700 629.2435 652.8781 724.3574 741.8771 765.8008 821.8394 922.6139 961.0954 975.4763 980.6851 999.6589 1038.6719 1057.5957 1105.7501 1122.5076 1237.0258 1263.8229 1275.1413 1372.9920 1383.2743 1399.5507 1432.1792 1446.5733 1508.8710 1512.1802 1570.5536 1734.8658 1765.1600 2944.7087 3069.0092 3108.4518 3113.9630 3179.2286 3238.6090 3276.2660 3756.4635 Zero-point correction (Hartree): 0.139801 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96232465 Electronic state : 2-A Cartesian coordinates (Angs): C -0.900504 2.164713 -0.340230 C -0.495087 0.910108 -0.204994 C -0.989459 0.095291 0.953786 C 0.415563 0.275144 -1.214664 O -1.964140 0.465438 1.624353 C -1.879696 -1.501016 -0.067170 H -0.255005 -0.603695 1.387056 O -2.795001 -0.911088 -0.849590 H -1.606579 2.581219 0.364843 H -0.537052 2.794775 -1.141823 H -1.091331 -1.990141 -0.625325 H -2.220485 -1.968127 0.848630 H -3.420516 -0.424529 -0.296233 O 1.266461 -0.740821 -0.654682 H -0.159397 -0.296079 -1.944404 H 1.015077 1.016594 -1.736920 N 2.309547 -0.254705 0.123285 O 2.917461 -1.117167 0.673565 O 2.475663 0.929572 0.146457 Rotational constants (GHz): 1.7491500 0.7002300 0.6392800 Vibrational harmonic frequencies (cm-1): i365.1168 32.1149 41.3915 64.7975 71.7209 98.1623 150.0573 210.2964 260.7355 330.0109 356.7749 401.3645 436.7017 476.8067 499.5004 620.4028 667.8932 695.1950 716.8856 738.7751 821.9359 862.5372 920.5646 941.5019 985.7070 994.2346 1022.3517 1044.6107 1095.0038 1114.8827 1250.6359 1285.9020 1306.4528 1363.2884 1377.3563 1394.4011 1409.9478 1446.0235 1489.4194 1521.3171 1569.6637 1730.0768 1767.6021 2971.7108 3093.5977 3127.4746 3152.6602 3167.7021 3249.8462 3261.7939 3798.0739 Zero-point correction (Hartree): 0.139897 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95959061 Electronic state : 2-A Cartesian coordinates (Angs): C -0.587808 1.383339 0.952851 C -0.438347 0.344067 0.138282 C -1.198931 -0.931720 0.370669 C 0.490893 0.363970 -1.037162 O -1.764427 -1.168222 1.441726 C -2.820343 -0.422965 -0.865138 H -0.923234 -1.757065 -0.310678 O -3.420995 0.642033 -0.325210 H -1.260324 1.306223 1.798473 H -0.022039 2.295191 0.813992 H -2.276614 -0.281572 -1.795768 H -3.392714 -1.331298 -0.745962 H -2.846738 1.416435 -0.378170 O 1.595872 -0.542713 -0.850660 H 0.021596 -0.048525 -1.930974 H 0.862600 1.361740 -1.252658 N 2.600185 -0.062636 -0.019251 O 2.532688 1.080782 0.331092 O 3.427286 -0.879734 0.225488 Rotational constants (GHz): 2.3443100 0.5560900 0.5423000 Vibrational harmonic frequencies (cm-1): i355.0516 37.6388 55.8135 82.6600 92.3624 121.3228 158.4497 196.4885 249.5386 296.7179 321.9625 385.8147 422.0585 438.6225 537.7620 614.7540 679.3313 697.7188 699.9627 776.1290 820.7348 869.4656 922.1566 931.9413 981.7808 1003.2453 1012.6736 1044.4334 1072.5570 1110.9365 1253.5090 1271.1894 1316.7551 1369.4675 1380.2838 1395.5716 1414.2735 1438.7406 1485.1544 1507.5123 1566.4187 1729.3808 1768.9789 2942.5450 3093.8990 3104.1343 3161.6594 3162.2685 3254.2722 3257.7649 3800.6689 Zero-point correction (Hartree): 0.139673 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96114623 Electronic state : 2-A Cartesian coordinates (Angs): C 0.474055 0.684827 1.725549 C 0.463579 0.203698 0.488502 C 1.255314 0.860260 -0.607328 C -0.334593 -1.000625 0.089216 O 1.740369 1.992399 -0.487178 C 2.987018 -0.282451 -0.386442 H 1.060253 0.445078 -1.611416 O 2.748359 -1.570737 -0.063537 H 1.062217 1.564764 1.954878 H -0.120171 0.236278 2.510504 H 3.369056 -0.168804 -1.390809 H 3.395516 0.357748 0.386019 H 2.562680 -1.641534 0.879106 O -1.416969 -0.643067 -0.794505 H 0.252747 -1.672624 -0.535734 H -0.722039 -1.542900 0.947409 N -2.515830 -0.080484 -0.161751 O -2.533016 -0.087264 1.036384 O -3.328954 0.332560 -0.924249 Rotational constants (GHz): 1.9648200 0.6007900 0.5712600 Vibrational harmonic frequencies (cm-1): i313.3249 40.6828 58.9495 77.8649 83.3330 110.6665 133.9024 199.9553 257.2186 306.8429 344.5773 379.2520 428.6165 464.5543 534.4467 611.0376 674.3362 700.1226 731.6642 772.5064 822.1250 870.7622 925.5692 946.1496 986.5794 1005.1928 1015.4953 1066.8292 1073.2371 1105.6768 1230.0239 1269.1745 1314.8747 1369.5825 1383.2617 1396.5155 1414.1259 1439.8027 1490.9135 1500.9320 1564.7801 1737.1971 1765.6706 2962.1203 3105.0508 3134.6149 3163.7402 3164.8415 3258.9821 3267.6012 3842.5048 Zero-point correction (Hartree): 0.140117 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96039008 Electronic state : 2-A Cartesian coordinates (Angs): C 1.166506 -2.160269 -0.758627 C 0.661333 -0.983103 -0.415324 C 1.095882 -0.341121 0.871844 C -0.338008 -0.283288 -1.297087 O 1.981135 -0.834312 1.577846 C 2.109422 1.345614 0.127151 H 0.354963 0.340070 1.325242 O 1.387829 2.084129 -0.739549 H 1.913139 -2.625753 -0.129954 H 0.847462 -2.677223 -1.654564 H 2.293751 1.759058 1.111215 H 2.914779 0.808049 -0.352430 H 0.717695 2.600819 -0.279442 O -1.153910 0.671637 -0.592477 H 0.159087 0.357342 -2.021909 H -0.974644 -0.996379 -1.815210 N -2.106783 0.112523 0.246388 O -2.245273 -1.074389 0.213694 O -2.675976 0.925356 0.906060 Rotational constants (GHz): 1.4094700 0.8384400 0.7011700 Vibrational harmonic frequencies (cm-1): i299.1524 25.0148 61.1728 67.1654 80.8645 113.3181 158.3818 227.3521 250.3547 327.6266 360.0706 394.8097 417.1684 445.8660 487.0721 612.0779 664.6431 697.1851 718.2695 734.3982 821.8015 861.1575 923.4198 948.0049 985.0800 987.6575 1020.7900 1061.5156 1093.6649 1106.0631 1234.7746 1285.2943 1310.9633 1368.4402 1375.9842 1399.6218 1415.5184 1443.4702 1479.8365 1504.1456 1578.4193 1723.3225 1764.7527 2953.9352 3113.5443 3134.1542 3163.6407 3167.0994 3261.7722 3266.1119 3846.9303 Zero-point correction (Hartree): 0.139979 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95649199 Electronic state : 2-A Cartesian coordinates (Angs): C 0.519200 2.493713 0.171708 C 0.302992 1.186783 0.225895 C 1.049052 0.271321 -0.707549 C -0.660033 0.604654 1.223431 O 1.954155 0.689607 -1.432615 C 2.068053 -0.857731 0.738983 H 0.507919 -0.650062 -0.988570 O 2.922449 -1.670416 0.103328 H 1.254283 2.885254 -0.518071 H -0.025483 3.187430 0.799285 H 2.566412 -0.037731 1.237698 H 1.209438 -1.316560 1.220379 H 2.470153 -2.440482 -0.254411 O -1.226692 -0.650974 0.808822 H -0.152490 0.316153 2.144593 H -1.453296 1.307353 1.467163 N -2.163222 -0.551364 -0.213510 O -2.506005 0.545788 -0.541285 O -2.507652 -1.612036 -0.629288 Rotational constants (GHz): 1.4779800 0.7446000 0.6131100 Vibrational harmonic frequencies (cm-1): i345.1708 26.0090 57.7347 66.7608 83.5941 96.2086 144.6216 219.2672 255.7155 313.0439 325.8425 373.1034 413.2992 435.7008 483.1030 612.3498 660.6021 706.5549 715.7632 735.8561 821.0544 861.2360 920.9765 958.7441 979.6814 989.2694 1018.2057 1042.8872 1094.6512 1113.0562 1265.6010 1281.8240 1306.8454 1364.1554 1380.3660 1397.3646 1413.2310 1442.6594 1488.5938 1515.3268 1581.7050 1725.4913 1769.1578 2945.4323 3091.4643 3111.1888 3148.5485 3167.8876 3250.3199 3262.4437 3862.9699 Zero-point correction (Hartree): 0.139646 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96440412 Electronic state : 2-A Cartesian coordinates (Angs): C -0.175323 1.990063 -0.103541 C -0.277865 0.671264 -0.215714 C -1.279778 -0.093754 0.589555 C 0.597252 -0.131479 -1.129411 O -1.948613 0.432386 1.496133 C -2.800985 -0.288403 -0.781566 H -1.136389 -1.188172 0.581538 O -3.727449 -0.941466 -0.073527 H -0.825070 2.523921 0.578022 H 0.561788 2.548005 -0.665014 H -2.912266 0.783669 -0.907174 H -2.434885 -0.861568 -1.624941 H -3.877041 -0.458009 0.753300 O 1.498004 -0.980868 -0.388477 H 0.024431 -0.865220 -1.696407 H 1.159078 0.495591 -1.815333 N 2.602344 -0.327034 0.140035 O 2.787200 0.809598 -0.189824 O 3.246375 -1.016540 0.863175 Rotational constants (GHz): 2.2760100 0.5328000 0.5100200 Vibrational harmonic frequencies (cm-1): i362.7599 33.9674 52.9868 72.3926 99.4908 112.6677 137.2224 198.1162 230.3293 315.0280 343.4310 388.4210 429.2741 521.5009 525.5092 611.4729 671.2056 696.1519 731.7503 767.7623 821.0597 879.3916 923.4722 965.6670 990.9052 1003.5460 1018.0649 1058.9451 1070.4571 1125.4407 1260.5171 1271.7833 1315.8092 1366.2850 1382.1786 1398.7199 1414.0861 1440.9453 1486.7284 1512.0066 1566.3688 1730.4467 1766.6799 2964.7913 3101.4969 3110.8676 3166.4275 3168.2163 3234.2417 3262.4127 3750.0828 Zero-point correction (Hartree): 0.140031 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96233932 Electronic state : 2-A Cartesian coordinates (Angs): C 1.917779 -1.854531 -0.645918 C 0.969724 -0.998268 -0.285946 C 1.162293 -0.138375 0.930242 C -0.302234 -0.878058 -1.071025 O 2.148729 -0.261723 1.664984 C 1.652558 1.682119 -0.005527 H 0.240807 0.316492 1.329670 O 0.885896 2.011100 -1.060202 H 2.837030 -1.906331 -0.077950 H 1.797436 -2.510742 -1.497825 H 1.533212 2.260264 0.903368 H 2.653306 1.389861 -0.289143 H 0.013988 2.299577 -0.765241 O -1.470974 -1.085043 -0.237021 H -0.392009 0.079229 -1.573919 H -0.372714 -1.678009 -1.803686 N -2.131629 0.036365 0.196472 O -3.091639 -0.207014 0.850422 O -1.695809 1.119903 -0.109625 Rotational constants (GHz): 1.4678100 0.8070000 0.6851000 Vibrational harmonic frequencies (cm-1): i289.3544 55.8935 74.9586 85.1429 98.0014 145.9498 163.3520 199.5102 246.3937 322.4386 324.1394 399.6927 440.8211 492.2802 500.8165 620.9395 676.8832 693.7841 726.0064 755.0373 814.3901 862.4486 937.5141 945.0301 992.1014 1003.6735 1030.0473 1049.6852 1064.9782 1117.9346 1241.2918 1276.0783 1317.8915 1361.6683 1391.3803 1403.9525 1410.4357 1444.0164 1491.3903 1503.2475 1572.6316 1728.2319 1750.7352 2974.2364 3127.3510 3131.5552 3168.9461 3189.6227 3262.1871 3265.6905 3828.4212 Zero-point correction (Hartree): 0.140519 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96063192 Electronic state : 2-A Cartesian coordinates (Angs): C 2.072951 -1.953649 -0.331842 C 1.051237 -1.127864 -0.145165 C 1.219041 0.080362 0.738737 C -0.268305 -1.389194 -0.812693 O 2.276116 0.279077 1.347348 C 1.249057 1.590962 -0.734831 H 0.284480 0.521113 1.121197 O 0.557542 2.642468 -0.277813 H 3.026593 -1.734917 0.129196 H 1.980678 -2.848379 -0.933778 H 2.318211 1.742595 -0.715542 H 0.824044 1.046473 -1.571186 H -0.388296 2.486745 -0.391793 O -1.383833 -1.281145 0.104796 H -0.457677 -0.733598 -1.658789 H -0.324309 -2.421401 -1.148679 N -2.031575 -0.073544 0.138531 O -1.649240 0.801852 -0.603017 O -2.923908 -0.035695 0.917990 Rotational constants (GHz): 1.3507200 0.9021400 0.6555700 Vibrational harmonic frequencies (cm-1): i331.5533 57.9571 75.7254 81.6097 112.4375 142.2754 180.0203 211.2112 259.4905 319.8359 331.2009 365.8966 444.6490 497.6344 521.1850 621.5655 677.2938 694.3635 750.0550 760.5449 815.9135 855.8171 937.7005 943.7009 985.0564 1003.6685 1032.4563 1054.5495 1063.4160 1111.9983 1259.8719 1278.1606 1318.9220 1361.0012 1392.8407 1406.0237 1409.5646 1444.7923 1486.1748 1505.4722 1558.1790 1726.9955 1752.0545 2977.0567 3118.0179 3127.6696 3167.1136 3169.2148 3263.1339 3264.3792 3812.0586 Zero-point correction (Hartree): 0.140581 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96337720 Electronic state : 2-A Cartesian coordinates (Angs): C -1.256413 2.439722 -0.159408 C -0.569546 1.304394 -0.110206 C -1.103861 0.140540 0.666127 C 0.733906 1.155740 -0.838018 O -2.176612 0.210716 1.288503 C -1.731954 -1.110926 -0.868156 H -0.365409 -0.627768 0.944034 O -2.318936 -2.091899 -0.179084 H -2.206163 2.516000 0.352731 H -0.888199 3.302830 -0.698268 H -2.363584 -0.347966 -1.312425 H -0.851158 -1.437426 -1.406159 H -2.958669 -1.698954 0.434304 O 1.816859 0.829161 0.059845 H 0.692718 0.403762 -1.622031 H 1.035245 2.105702 -1.272565 N 2.193973 -0.500656 0.111562 O 1.589832 -1.290358 -0.562961 O 3.103184 -0.693670 0.850874 Rotational constants (GHz): 1.4578800 0.7712300 0.5956100 Vibrational harmonic frequencies (cm-1): i339.9884 43.6762 73.1066 75.2995 90.9635 124.1594 137.5818 200.5130 228.1609 328.4047 332.5964 381.9117 441.6565 494.3941 520.4987 622.6194 674.5772 692.0172 720.1329 759.1402 813.7861 868.2393 926.1090 953.4658 991.8790 1006.5561 1028.3061 1045.7797 1058.4886 1130.5177 1264.5160 1277.4076 1321.8980 1364.1143 1386.5286 1408.4426 1410.9511 1445.2586 1487.4729 1518.7983 1569.7287 1725.2550 1760.6870 2996.4530 3110.3370 3115.5803 3165.9373 3169.7671 3245.1642 3263.1617 3746.5189 Zero-point correction (Hartree): 0.140149 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chtmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95855506 Electronic state : 2-A Cartesian coordinates (Angs): C 2.223476 -1.831770 -0.517264 C 1.290887 -0.952143 -0.178016 C 1.642039 0.218631 0.703408 C -0.109559 -1.079541 -0.689688 O 2.827558 0.467546 0.968851 C 1.101038 1.824932 -0.491832 H 0.843070 0.534790 1.391567 O -0.180854 2.184498 -0.299449 H 3.241879 -1.684856 -0.184505 H 1.994815 -2.697307 -1.125340 H 1.797445 2.507832 -0.028669 H 1.372883 1.413809 -1.459314 H -0.796336 1.703113 -0.866549 O -1.017178 -0.938225 0.427047 H -0.336108 -0.316212 -1.429186 H -0.285345 -2.055658 -1.139468 N -2.199432 -0.272407 0.187948 O -2.340051 0.284260 -0.874797 O -2.954920 -0.320493 1.099122 Rotational constants (GHz): 1.6379500 0.7586100 0.6185900 Vibrational harmonic frequencies (cm-1): i306.5147 27.3875 58.0231 86.6520 113.6088 150.3679 165.6884 194.0316 264.1050 299.1311 344.2294 386.6605 402.4602 492.9214 519.4239 636.2166 640.0221 720.2998 732.7417 758.2248 819.2797 868.2563 935.5607 946.3456 990.2858 1006.2923 1045.2935 1056.2478 1087.9707 1116.0684 1238.8942 1266.8507 1298.6289 1350.7478 1373.0622 1386.5043 1409.5448 1445.9790 1508.4067 1515.7086 1549.0606 1732.6592 1756.7607 2987.8741 3102.9668 3117.3199 3156.7808 3169.6649 3260.3815 3264.5975 3798.3466 Zero-point correction (Hartree): 0.140232 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96203427 Electronic state : 2-A Cartesian coordinates (Angs): C 1.527015 2.087768 0.426451 C 0.854120 1.013487 0.036659 C 1.476332 0.074251 -0.956786 C -0.495904 0.704019 0.607569 O 2.685199 0.147358 -1.226296 C 1.513157 -1.689939 0.159523 H 0.775077 -0.388590 -1.667033 O 2.273645 -1.379306 1.217839 H 2.525524 2.260857 0.049339 H 1.103368 2.803632 1.118570 H 0.490278 -1.925593 0.425773 H 1.969112 -2.251807 -0.646567 H 3.142948 -1.090211 0.908352 O -1.310260 0.217608 -0.478629 H -0.436636 -0.070461 1.373789 H -0.957436 1.587819 1.042484 N -2.585481 -0.159073 -0.102275 O -2.881573 -0.027179 1.051801 O -3.237285 -0.577186 -1.005874 Rotational constants (GHz): 1.8062800 0.5964900 0.5588800 Vibrational harmonic frequencies (cm-1): i369.6858 19.4671 43.2384 62.3981 83.6699 131.2906 136.1562 173.0104 251.3608 271.5833 347.5662 386.7408 410.3195 491.1492 509.4722 626.8798 644.5430 695.5364 741.3142 771.7218 822.4168 878.7955 949.1394 956.6735 997.5587 1005.9306 1034.3435 1055.4533 1079.9031 1115.3727 1252.1875 1264.3149 1300.0710 1361.0071 1379.0409 1397.6570 1416.5039 1452.4653 1507.8749 1524.4926 1567.3436 1730.0126 1761.6863 3003.7059 3081.5371 3125.1756 3143.4283 3170.3224 3245.2804 3264.5354 3789.7251 Zero-point correction (Hartree): 0.139951 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95926491 Electronic state : 2-A Cartesian coordinates (Angs): C 1.285027 0.476697 1.829425 C 0.699390 0.271747 0.654723 C 1.311366 0.802026 -0.611709 C -0.579135 -0.493483 0.519817 O 2.195757 1.662099 -0.594488 C 2.415144 -0.936763 -1.043822 H 0.695788 0.648552 -1.515938 O 3.307327 -1.105639 -0.063044 H 2.207778 1.041820 1.873262 H 0.849625 0.116590 2.752404 H 1.590893 -1.642185 -1.107988 H 2.865471 -0.596386 -1.964714 H 2.863940 -1.346650 0.759680 O -1.565420 0.468348 0.092693 H -0.514006 -1.275496 -0.238748 H -0.889791 -0.939302 1.462300 N -2.806658 -0.081335 -0.173407 O -2.932215 -1.263700 -0.011131 O -3.607179 0.719024 -0.536156 Rotational constants (GHz): 2.1675600 0.5096800 0.4915100 Vibrational harmonic frequencies (cm-1): i353.1799 39.5421 55.0691 64.7358 105.6346 146.4374 148.7491 169.7924 229.5471 260.0591 312.4463 366.5138 392.1255 439.2167 533.4568 630.9500 648.5995 696.5651 746.5565 780.4409 821.5646 879.4646 935.3541 951.7434 995.7680 1004.2603 1023.3674 1044.0303 1076.2630 1110.3273 1252.1880 1259.5653 1299.7971 1368.1218 1381.6350 1394.5856 1419.1685 1447.6025 1506.7850 1508.9652 1566.0609 1732.9827 1762.4987 2949.4741 3077.4519 3106.8143 3143.0967 3162.7406 3255.6095 3257.2224 3804.4228 Zero-point correction (Hartree): 0.139573 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96038463 Electronic state : 2-A Cartesian coordinates (Angs): C -1.326281 -1.109641 1.708025 C -0.795116 -0.561695 0.622374 C -1.446359 -0.717292 -0.723322 C 0.467672 0.240029 0.660150 O -2.324927 -1.561784 -0.935927 C -2.637048 0.997764 -0.631242 H -0.853344 -0.309066 -1.559400 O -2.035521 2.051290 -0.043179 H -2.242294 -1.681277 1.627249 H -0.855750 -1.020348 2.678280 H -2.770000 1.133798 -1.694915 H -3.427935 0.502339 -0.081154 H -2.081673 1.963560 0.914956 O 1.449066 -0.552985 -0.041581 H 0.354969 1.192400 0.141185 H 0.807682 0.419332 1.678178 N 2.672004 0.073651 -0.191115 O 3.463618 -0.577553 -0.794461 O 2.796153 1.164622 0.292338 Rotational constants (GHz): 1.7576200 0.5780400 0.5261500 Vibrational harmonic frequencies (cm-1): i308.5733 43.1473 55.4111 60.9187 86.4657 126.7130 149.8649 162.0126 245.0838 266.3381 321.2385 366.8858 404.8526 461.2951 528.7033 622.5467 649.3055 725.6642 746.0469 780.2933 822.2263 881.4263 950.3407 953.9545 996.3060 1008.2595 1029.4232 1066.1369 1076.1012 1104.2176 1231.9169 1258.9000 1299.9298 1368.7608 1380.6509 1396.3020 1420.1360 1448.0972 1501.6922 1514.8236 1565.5827 1740.7081 1760.2245 2966.2107 3089.8660 3133.0251 3148.6483 3165.2039 3257.7631 3266.1313 3844.0710 Zero-point correction (Hartree): 0.139993 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96076929 Electronic state : 2-A Cartesian coordinates (Angs): C -2.239757 -1.866777 0.297963 C -1.319037 -0.947881 0.039030 C -1.724684 0.339511 -0.629134 C 0.114347 -1.153181 0.427694 O -2.914723 0.665665 -0.719098 C -1.004964 1.759990 0.721886 H -0.989680 0.729902 -1.351150 O 0.344082 1.812071 0.770534 H -3.276805 -1.665603 0.066896 H -1.982207 -2.819304 0.742538 H -1.522443 2.586823 0.252261 H -1.437041 1.344457 1.622191 H 0.700952 2.307756 0.025343 O 0.920532 -0.607682 -0.636474 H 0.356070 -0.612072 1.341250 H 0.353294 -2.205838 0.566116 N 2.191364 -0.247323 -0.249205 O 2.610388 -0.697342 0.776394 O 2.727581 0.486684 -1.024562 Rotational constants (GHz): 1.7514600 0.7551700 0.6225100 Vibrational harmonic frequencies (cm-1): i311.5017 37.8204 54.7172 73.7687 126.6480 131.2790 181.1054 201.9016 257.9358 277.7060 340.7097 388.4067 398.0272 446.6697 497.1936 634.1763 635.7504 698.6246 741.5123 763.9973 824.6137 873.9010 949.1349 957.5914 990.2658 1002.7457 1045.4216 1073.5647 1077.1946 1103.4777 1228.0441 1272.3682 1293.3068 1362.7282 1373.4221 1384.4807 1419.8221 1451.3064 1505.7456 1509.6243 1568.7174 1727.0891 1753.9324 2973.7413 3097.5615 3135.4976 3147.8126 3170.1161 3261.7619 3264.5209 3842.8161 Zero-point correction (Hartree): 0.140176 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95618497 Electronic state : 2-A Cartesian coordinates (Angs): C 1.264049 2.434103 0.256286 C 0.743944 1.232913 0.040497 C 1.553735 0.194942 -0.693049 C -0.626559 0.891141 0.545142 O 2.742139 0.386043 -0.963855 C 1.628306 -1.253992 0.816386 H 0.959881 -0.511439 -1.296389 O 2.510243 -2.192116 0.448030 H 2.274915 2.642857 -0.066409 H 0.704386 3.216469 0.752028 H 1.997942 -0.628705 1.617907 H 0.578095 -1.532624 0.822646 H 2.136365 -2.785511 -0.210468 O -1.272772 0.109604 -0.480905 H -0.591020 0.294965 1.458626 H -1.210712 1.787042 0.743541 N -2.545252 -0.316022 -0.147949 O -2.978176 0.020046 0.918047 O -3.053176 -0.981771 -0.993494 Rotational constants (GHz): 1.5610200 0.6202500 0.5140100 Vibrational harmonic frequencies (cm-1): i349.7820 26.7153 47.3727 67.3962 82.0515 123.4170 137.5401 188.2102 243.6009 266.5193 310.7877 342.6152 402.8039 407.7151 495.5477 624.9554 637.2433 701.0781 740.1097 770.9610 822.3017 880.8707 954.2108 965.6697 995.6405 1002.9758 1029.5688 1052.9448 1077.5425 1113.3312 1261.9002 1266.7335 1294.9468 1360.7907 1380.6905 1394.4709 1416.5508 1449.8126 1506.7872 1522.2290 1578.5479 1728.3962 1761.2127 2966.2581 3077.5233 3104.0873 3142.0512 3169.7635 3243.6297 3264.7788 3862.9800 Zero-point correction (Hartree): 0.139574 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.chtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96402166 Electronic state : 2-A Cartesian coordinates (Angs): C -0.949403 2.265070 -0.446294 C -0.574124 1.017688 -0.192755 C -1.425180 0.114152 0.642589 C 0.700612 0.443139 -0.725080 O -2.428172 0.524269 1.251553 C -2.416931 -0.938119 -0.825660 H -0.928795 -0.815576 0.968250 O -3.217660 -1.725620 -0.102114 H -1.881826 2.637814 -0.042774 H -0.340309 2.931182 -1.042512 H -2.841444 -0.043623 -1.269755 H -1.688463 -1.494613 -1.402870 H -3.716974 -1.170489 0.516077 O 1.545838 0.233624 0.426344 H 0.546039 -0.518532 -1.215917 H 1.192770 1.120513 -1.419213 N 2.750464 -0.379089 0.134991 O 2.969185 -0.647938 -1.013737 O 3.430298 -0.559914 1.093825 Rotational constants (GHz): 1.8669500 0.5186200 0.4793000 Vibrational harmonic frequencies (cm-1): i360.6018 33.0542 50.3958 66.3152 113.1730 121.6341 147.1231 165.3296 223.4483 252.9524 330.0885 374.4588 405.4954 514.2194 522.7685 626.5562 640.1892 722.6728 745.7281 778.1874 821.8257 891.9153 952.7990 967.7771 998.7191 1011.2246 1026.3652 1055.6349 1074.2613 1126.1517 1254.7811 1263.4165 1300.9492 1365.6242 1382.5911 1399.0165 1420.0926 1448.8926 1508.7583 1513.8572 1566.2660 1734.0751 1760.9015 2971.3941 3085.5674 3111.1693 3148.6981 3169.0975 3235.7652 3262.0580 3751.0907 Zero-point correction (Hartree): 0.139913 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96255625 Electronic state : 2-A Cartesian coordinates (Angs): C -1.725004 1.720671 -0.780763 C -0.827256 1.135833 0.002869 C -1.241732 0.033096 0.934619 C 0.596682 1.608747 0.027981 O -2.451479 -0.215807 1.138963 C -0.849993 -1.586592 -0.200851 H -0.496884 -0.222857 1.701867 O -1.840925 -1.611522 -1.097340 H -2.758211 1.402469 -0.751253 H -1.453794 2.526564 -1.449918 H 0.115485 -1.445261 -0.670450 H -0.907951 -2.276948 0.634085 H -2.685688 -1.605985 -0.624647 O 1.501647 0.726419 -0.683560 H 0.692722 2.540033 -0.523896 H 0.969165 1.746919 1.039967 N 2.140761 -0.233901 0.071068 O 1.924339 -0.269523 1.251182 O 2.844373 -0.941835 -0.578790 Rotational constants (GHz): 1.6226600 0.7918500 0.6818600 Vibrational harmonic frequencies (cm-1): i374.6259 27.2274 70.3346 90.6158 96.3980 106.3043 162.5784 224.7488 251.7737 278.9486 336.5162 393.9836 444.4954 507.8329 538.3513 622.9151 688.4840 693.9798 733.2672 769.8810 818.8229 870.4587 929.2966 964.6166 987.1915 1007.7818 1021.0821 1044.3973 1102.9731 1134.8635 1259.0733 1270.5988 1327.3418 1369.4646 1382.3495 1404.6032 1414.2202 1443.0599 1489.1776 1506.8476 1524.7789 1727.2233 1750.2616 3009.6893 3118.8756 3120.3545 3171.7326 3173.7872 3245.7873 3265.0444 3772.7275 Zero-point correction (Hartree): 0.140488 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96075638 Electronic state : 2-A Cartesian coordinates (Angs): C 1.872555 -1.792601 -0.779761 C 1.127616 -1.080118 0.057012 C 1.613717 0.262011 0.544596 C -0.155032 -1.639381 0.602704 O 2.790718 0.607613 0.371381 C 0.621640 1.539163 -0.790245 H 1.026277 0.688710 1.373586 O 0.118321 2.581506 -0.117360 H 2.815878 -1.394930 -1.130577 H 1.568741 -2.775401 -1.116182 H 1.499220 1.792811 -1.366917 H -0.078383 0.843743 -1.245640 H -0.704656 2.328042 0.320394 O -1.320637 -1.325022 -0.212741 H -0.145691 -2.724682 0.554271 H -0.349193 -1.321683 1.623936 N -1.951139 -0.146102 0.058729 O -2.854358 0.096209 -0.675384 O -1.541193 0.521153 0.980379 Rotational constants (GHz): 1.4540600 0.9327500 0.6559700 Vibrational harmonic frequencies (cm-1): i338.0704 42.8830 63.2570 72.0877 123.7494 150.1760 201.1370 243.9236 262.1702 282.5526 333.4901 353.2022 433.1792 494.3534 538.6562 620.0234 693.5070 703.0052 758.4760 776.4782 825.4419 866.3802 941.5556 967.2673 980.1374 1010.4995 1018.1599 1033.6959 1081.4542 1116.4622 1253.6850 1265.7839 1326.5189 1364.5684 1388.5862 1400.3004 1416.4598 1437.2365 1491.6069 1520.7193 1543.5189 1727.0626 1738.1013 2982.4198 3113.2279 3120.7284 3166.4059 3176.3606 3253.5651 3259.4009 3794.4513 Zero-point correction (Hartree): 0.140627 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96360641 Electronic state : 2-A Cartesian coordinates (Angs): C 1.740345 -2.091658 -0.592980 C 0.844985 -1.300016 -0.014815 C 1.279396 -0.037402 0.666716 C -0.607170 -1.670514 0.033447 O 2.485459 0.212470 0.862269 C 0.973444 1.364530 -0.801134 H 0.516082 0.439238 1.302928 O 1.450588 2.470657 -0.225624 H 2.790457 -1.833206 -0.557783 H 1.450895 -3.009342 -1.087805 H 1.611001 0.835571 -1.502740 H -0.081566 1.430713 -1.037261 H 2.342303 2.283109 0.105358 O -1.424180 -0.706674 -0.670374 H -0.785169 -2.603154 -0.496051 H -0.972035 -1.759452 1.053481 N -2.098206 0.222071 0.107283 O -2.039546 0.122287 1.298740 O -2.668637 1.035308 -0.549825 Rotational constants (GHz): 1.4014300 0.8652500 0.6391300 Vibrational harmonic frequencies (cm-1): i354.3127 26.6659 62.9713 76.1225 92.0360 114.5919 157.8678 211.1453 249.1376 293.9483 331.1402 377.0691 437.2590 502.2927 543.5756 620.1501 678.9679 695.9639 754.3949 770.3242 814.1344 870.0281 921.2912 970.5396 987.6613 1006.5105 1031.3314 1050.3600 1079.3085 1128.6417 1261.3174 1276.0544 1320.6287 1367.2186 1380.4874 1401.6389 1411.9734 1444.8301 1488.2901 1511.6245 1547.4889 1729.4425 1758.1909 2985.2312 3111.9999 3116.8460 3167.8070 3170.6559 3242.9490 3260.6030 3747.8023 Zero-point correction (Hartree): 0.140241 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clppmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96444340 Electronic state : 2-A Cartesian coordinates (Angs): C 0.547152 -1.722545 -1.069800 C 0.720499 -1.090786 0.085965 C 2.021112 -0.399070 0.382290 C -0.348627 -1.047031 1.131623 O 2.947965 -0.392030 -0.436647 C 1.425952 1.606439 0.417035 H 2.239942 -0.303958 1.463498 O 0.715813 1.929442 -0.664978 H 1.340975 -1.709849 -1.805015 H -0.366269 -2.257241 -1.294490 H 0.911451 1.628719 1.372674 H 2.445267 1.962567 0.377632 H -0.233684 1.824601 -0.510817 O -1.131386 0.175166 0.996684 H -1.017511 -1.901007 1.095723 H 0.057917 -0.944012 2.136656 N -2.020327 0.154224 -0.062520 O -2.492401 -0.889943 -0.385396 O -2.219033 1.244687 -0.519775 Rotational constants (GHz): 1.6864500 0.8661800 0.7006000 Vibrational harmonic frequencies (cm-1): i307.7178 52.4693 63.3311 83.8514 110.5405 149.5802 174.3257 230.1358 258.6323 297.8876 323.8061 396.8867 429.0368 558.7941 574.6819 616.6560 673.3183 688.3340 749.8166 773.1298 829.2826 872.8652 928.3321 961.2418 972.6186 994.9824 1023.7338 1037.4575 1074.5956 1133.2748 1260.3936 1272.6089 1310.1667 1368.2117 1382.2828 1389.9520 1422.7996 1435.9258 1495.8798 1510.0607 1553.8833 1724.3222 1757.5386 2912.0106 3112.3208 3118.8187 3170.0484 3178.0199 3256.1397 3265.2294 3764.0669 Zero-point correction (Hartree): 0.140550 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95902260 Electronic state : 2-A Cartesian coordinates (Angs): C 0.276934 -2.223886 -0.267994 C 0.598135 -1.083988 0.333346 C 1.984505 -0.525537 0.167804 C -0.350431 -0.352891 1.238552 O 2.783220 -0.995880 -0.652070 C 1.598460 1.358717 -0.627679 H 2.360635 -0.010666 1.072734 O 1.357773 2.242662 0.362323 H 1.002787 -2.712069 -0.905079 H -0.694605 -2.679465 -0.136140 H 2.541889 1.440106 -1.152234 H 0.713386 1.128339 -1.203345 H 2.182923 2.598547 0.705127 O -1.086664 0.674021 0.531929 H -1.050601 -1.021249 1.729712 H 0.183258 0.232442 1.986047 N -2.165039 0.217534 -0.203215 O -2.540778 -0.905160 -0.018720 O -2.604803 1.042705 -0.940772 Rotational constants (GHz): 1.5464000 0.8144300 0.6199800 Vibrational harmonic frequencies (cm-1): i304.0127 41.9266 48.3210 73.2129 104.0352 127.1165 174.2374 231.9203 268.8469 307.7774 329.4017 381.2963 433.4842 450.2141 544.5260 615.2911 669.7683 693.5054 706.9675 781.7521 823.3495 880.0358 928.3593 962.8321 979.2879 1003.5111 1028.3416 1056.8510 1084.9504 1098.6487 1233.4213 1264.1999 1319.6923 1371.0813 1378.4770 1379.7480 1419.6742 1436.9954 1492.8508 1507.3691 1564.4492 1723.7134 1758.3253 2915.8488 3111.5556 3140.7479 3173.8766 3174.6270 3269.6149 3270.8270 3864.5764 Zero-point correction (Hartree): 0.140338 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96501793 Electronic state : 2-A Cartesian coordinates (Angs): C -0.814342 -1.564836 1.228281 C -0.660206 -1.123976 -0.014020 C -1.758502 -0.361258 -0.690848 C 0.581413 -1.404287 -0.803615 O -2.882463 -0.241571 -0.166073 C -1.156559 1.586309 -0.416138 H -1.650575 -0.280699 -1.787174 O -1.251946 1.767178 0.904465 H -1.740561 -1.379083 1.755504 H -0.030859 -2.115132 1.731610 H -0.142350 1.666791 -0.784635 H -1.957638 1.975390 -1.034490 H -2.161832 1.590032 1.180678 O 1.353711 -0.206284 -1.047251 H 1.207330 -2.150605 -0.323604 H 0.348941 -1.724537 -1.818681 N 2.043932 0.263352 0.061712 O 2.422744 1.385344 -0.072289 O 2.191603 -0.481833 0.984504 Rotational constants (GHz): 1.6495600 0.8436800 0.7087400 Vibrational harmonic frequencies (cm-1): i359.2551 33.6627 43.8461 71.0608 100.7043 111.3943 180.6667 224.1746 250.4780 317.1404 328.7100 409.3606 431.2395 503.5475 546.6496 617.9674 676.7370 697.0772 733.4505 769.2218 824.4270 872.4338 922.8440 952.4920 979.0973 1004.8562 1016.9710 1064.2458 1071.4346 1130.4037 1258.7352 1270.4228 1314.9956 1368.0601 1378.8375 1396.6295 1414.1461 1440.8545 1490.2565 1525.7966 1544.3145 1730.9760 1763.2370 2946.6941 3104.9890 3125.3403 3168.6434 3172.3179 3255.2299 3265.9365 3786.1690 Zero-point correction (Hartree): 0.140355 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96406822 Electronic state : 2-A Cartesian coordinates (Angs): C -1.448682 -1.188376 1.346194 C -0.907682 -1.004790 0.149061 C -1.612610 -0.175711 -0.884514 C 0.370699 -1.683757 -0.238597 O -2.815693 0.096277 -0.779084 C -0.745731 1.687992 -0.391374 H -1.123854 -0.154205 -1.874684 O -0.809587 1.868225 0.929749 H -2.413142 -0.751952 1.569626 H -0.954401 -1.777493 2.108004 H 0.232311 1.559295 -0.846626 H -1.470725 2.278004 -0.932463 H -0.119171 1.358860 1.375484 O 1.350776 -0.812482 -0.857791 H 0.826973 -2.189727 0.608935 H 0.205099 -2.399798 -1.043085 N 1.970151 0.067934 -0.007960 O 1.633246 0.063431 1.150152 O 2.777495 0.758214 -0.542287 Rotational constants (GHz): 1.6410000 0.8673400 0.7541600 Vibrational harmonic frequencies (cm-1): i336.7482 55.4065 74.4862 103.2952 125.5467 144.2696 182.4054 213.4903 270.6620 317.1515 337.2968 369.4477 395.6423 473.8260 521.1825 621.1266 676.9938 712.4658 730.1438 761.6771 828.7922 866.9019 934.2737 940.8176 981.0913 995.3846 1011.1053 1054.9278 1072.4238 1122.8408 1257.0917 1278.1884 1315.0906 1363.0488 1390.3416 1403.5789 1411.9874 1443.9159 1483.5554 1523.9160 1549.8604 1735.0942 1742.7507 2950.5433 3098.6613 3120.5924 3156.4934 3166.5901 3257.7296 3261.3791 3785.9006 Zero-point correction (Hartree): 0.140315 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96616870 Electronic state : 2-A Cartesian coordinates (Angs): C 0.968540 -2.046402 -0.729189 C 0.842022 -1.107402 0.200653 C 1.884077 -0.028403 0.350172 C -0.294911 -1.123564 1.171671 O 2.948782 -0.099498 -0.290707 C 1.045495 1.621696 -0.549322 H 1.852180 0.504636 1.316767 O 0.334269 2.398738 0.275501 H 1.826250 -2.035763 -1.388856 H 0.234976 -2.834096 -0.839121 H 2.001993 2.051773 -0.807598 H 0.507145 1.097332 -1.334442 H -0.586155 2.104954 0.315367 O -1.164136 0.024184 0.978129 H -0.882067 -2.035001 1.110340 H 0.039210 -0.968956 2.196511 N -1.914720 -0.025374 -0.178520 O -2.240962 1.065781 -0.558767 O -2.160681 -1.089556 -0.652060 Rotational constants (GHz): 1.4857800 0.9550600 0.6959300 Vibrational harmonic frequencies (cm-1): i268.5845 43.9034 62.3520 88.2128 105.1257 136.5211 182.6420 219.2162 257.1531 324.6889 346.9131 390.6247 423.3944 523.0592 544.9963 616.5844 684.6674 695.5214 752.2848 771.5572 827.9030 872.0881 935.6624 949.0317 978.3804 999.6057 1020.6953 1056.5434 1105.0978 1142.9396 1257.1128 1270.1865 1311.0216 1368.4501 1380.1987 1412.1857 1417.9346 1439.5016 1492.0256 1512.3935 1526.9204 1733.3986 1754.6770 2949.4730 3110.9964 3111.5397 3167.8701 3174.1050 3256.4486 3262.3430 3785.1456 Zero-point correction (Hartree): 0.140680 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96299393 Electronic state : 2-A Cartesian coordinates (Angs): C -1.285698 -1.528802 1.182601 C -0.977088 -0.981376 0.015690 C -1.874530 0.039100 -0.626073 C 0.214403 -1.419820 -0.780125 O -3.075377 0.133611 -0.339249 C -1.203338 1.777732 0.334218 H -1.512738 0.400194 -1.606545 O 0.120708 1.843670 0.548930 H -2.195367 -1.237552 1.692350 H -0.651281 -2.274136 1.643500 H -1.635520 2.468185 -0.380849 H -1.759866 1.578216 1.238426 H 0.601267 2.155581 -0.226716 O 1.141037 -0.342859 -1.043588 H 0.737446 -2.245906 -0.307874 H -0.078406 -1.707387 -1.789765 N 2.016292 -0.063419 -0.008810 O 2.673775 0.912524 -0.216159 O 2.032098 -0.798729 0.930226 Rotational constants (GHz): 1.7300400 0.8462400 0.6967700 Vibrational harmonic frequencies (cm-1): i300.7879 52.6424 62.7363 98.5031 114.7954 137.8105 157.1353 211.0944 252.8666 311.5737 346.9345 381.7222 429.6743 475.7036 521.4747 619.1217 687.9574 698.4435 730.2541 763.9559 821.0261 872.6843 926.5306 955.2463 982.1203 1001.9643 1015.6397 1068.8609 1072.0381 1100.3849 1246.9275 1273.5819 1315.2335 1359.5427 1372.6047 1393.8807 1415.2289 1444.7619 1488.1863 1500.0738 1565.2001 1742.4681 1763.6155 2938.0571 3101.2127 3130.2180 3165.9074 3168.9749 3258.3271 3264.1387 3830.4863 Zero-point correction (Hartree): 0.140357 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96298916 Electronic state : 2-A Cartesian coordinates (Angs): C -1.411911 -1.282100 1.325608 C -0.985736 -0.935968 0.118391 C -1.787983 -0.003722 -0.750627 C 0.239428 -1.549665 -0.493445 O -3.013778 0.106356 -0.628447 C -1.193907 1.806965 0.166053 H -1.295867 0.268064 -1.699562 O 0.092136 1.815026 0.551238 H -2.354712 -0.898666 1.696089 H -0.851280 -1.964084 1.951519 H -1.388760 2.467295 -0.666797 H -1.951177 1.720038 0.936046 H 0.209688 1.290352 1.353439 O 1.186883 -0.590445 -1.005975 H 0.737522 -2.224951 0.197047 H -0.027214 -2.092449 -1.400451 N 2.023567 -0.034832 -0.061486 O 2.816374 0.718551 -0.519517 O 1.868069 -0.366344 1.086099 Rotational constants (GHz): 1.7508800 0.8277800 0.7159000 Vibrational harmonic frequencies (cm-1): i298.1668 60.2325 75.6115 92.3224 99.6243 145.0585 160.5266 200.2158 247.5739 309.0425 341.3423 372.6506 417.1965 470.7538 516.5892 623.5370 688.4760 708.9549 727.0539 761.6205 820.8962 867.2227 931.0827 946.4409 980.0554 996.6235 1012.6501 1055.9496 1078.1859 1109.7760 1250.5352 1272.8065 1316.4303 1358.7218 1383.9262 1393.3917 1412.2211 1444.4945 1483.0539 1504.3405 1567.7587 1738.7236 1761.3182 2971.3788 3096.5418 3131.0857 3160.2170 3161.4332 3252.8405 3265.2339 3807.8473 Zero-point correction (Hartree): 0.140225 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95955191 Electronic state : 2-A Cartesian coordinates (Angs): C 0.390738 -2.018369 -0.992226 C 0.414975 -1.265519 0.100298 C 1.675678 -0.551594 0.508404 C -0.769822 -1.152919 1.010637 O 2.773688 -0.846334 0.029729 C 1.305710 1.294685 -0.440507 H 1.616859 -0.053658 1.495774 O 2.344093 2.105742 -0.192206 H 1.284241 -2.118102 -1.595383 H -0.503287 -2.547459 -1.294101 H 1.318958 0.890264 -1.443015 H 0.350944 1.558540 0.001542 H 2.226404 2.573668 0.639454 O -1.330414 0.181544 1.021786 H -1.544797 -1.871184 0.760762 H -0.482575 -1.276835 2.054231 N -2.092377 0.492155 -0.093786 O -2.425243 -0.403543 -0.812438 O -2.327597 1.657839 -0.182170 Rotational constants (GHz): 1.4930500 0.7988200 0.6109100 Vibrational harmonic frequencies (cm-1): i351.6619 35.8484 58.8473 67.7097 77.4501 104.7135 146.8987 208.1645 241.6686 290.4950 319.8711 356.4836 406.3739 435.8544 517.9391 614.5236 683.5241 700.6478 715.0726 772.1730 823.3296 871.0695 923.7583 954.1298 978.4166 1001.0403 1020.7743 1047.2257 1062.4049 1111.7979 1258.5154 1270.8464 1314.7573 1368.0430 1380.4738 1388.7247 1413.3100 1441.1578 1490.9871 1513.1576 1574.8756 1735.2032 1759.4119 2916.2498 3105.2387 3127.7000 3166.8098 3170.5736 3260.8795 3261.4808 3869.5590 Zero-point correction (Hartree): 0.139734 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96664911 Electronic state : 2-A Cartesian coordinates (Angs): C 0.321150 -2.083649 -0.909508 C 0.365416 -1.274970 0.142749 C 1.623302 -0.536120 0.482483 C -0.808028 -1.100776 1.057866 O 2.691568 -0.753476 -0.118964 C 1.266252 1.342878 -0.278691 H 1.646271 -0.104830 1.498838 O 2.443859 1.941477 -0.085538 H 1.202966 -2.217932 -1.522351 H -0.580651 -2.621781 -1.168966 H 1.043802 0.960232 -1.271113 H 0.460316 1.793433 0.286430 H 3.139538 1.379880 -0.460298 O -1.338045 0.243977 1.010969 H -1.599177 -1.813694 0.845718 H -0.515162 -1.182868 2.103977 N -2.063170 0.532694 -0.134328 O -2.412562 -0.382742 -0.820660 O -2.255352 1.700080 -0.278471 Rotational constants (GHz): 1.5510000 0.8102800 0.6232500 Vibrational harmonic frequencies (cm-1): i336.3153 34.4986 55.2894 73.2637 104.9915 121.3948 143.5717 213.0168 246.9819 310.5356 324.8710 387.7143 434.5133 514.6654 533.8292 612.6536 676.0296 698.8614 738.9041 771.0667 824.2938 877.4530 924.6292 968.1740 979.3242 1004.3467 1020.6495 1060.0551 1065.9850 1135.6813 1261.1888 1272.9628 1314.8446 1367.3462 1378.4142 1396.7506 1413.5893 1440.3470 1490.4830 1523.7175 1557.3366 1729.6784 1759.4216 2957.1074 3101.9227 3105.9911 3169.1797 3170.1559 3241.7881 3263.8424 3746.5449 Zero-point correction (Hartree): 0.140153 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96480441 Electronic state : 2-A Cartesian coordinates (Angs): C 1.452166 -1.719157 -1.031506 C 0.782143 -1.059045 -0.096394 C 1.501714 -0.256979 0.945297 C -0.707556 -1.147815 0.017596 O 2.728735 -0.377767 1.130770 C 1.566356 1.573001 0.023032 H 0.855501 0.109927 1.761235 O 2.497527 1.423975 -0.922603 H 2.533199 -1.688380 -1.042166 H 0.945356 -2.306755 -1.785166 H 0.576099 1.745518 -0.374787 H 1.854812 2.088915 0.932423 H 3.325603 1.148454 -0.504794 O -1.218810 0.194405 -0.149166 H -1.131748 -1.793464 -0.747747 H -1.013172 -1.507801 1.000631 N -2.587413 0.305710 0.011238 O -3.201393 -0.699464 0.228659 O -2.981396 1.424299 -0.095965 Rotational constants (GHz): 1.9150800 0.6076800 0.5277200 Vibrational harmonic frequencies (cm-1): i349.4765 43.6008 58.6677 70.0258 109.3981 137.5281 150.2299 189.0536 227.0778 252.3291 338.9920 365.6935 412.3494 504.1821 537.1633 637.3131 645.3868 730.8947 739.6994 779.0614 822.3257 885.3432 952.2866 957.9322 997.5270 1003.0639 1029.2848 1065.6891 1074.0655 1130.7387 1257.9688 1262.2815 1298.5119 1366.2311 1383.8737 1400.9398 1420.5169 1451.2227 1507.4805 1520.4193 1545.9528 1739.4289 1761.1209 2960.2125 3085.8210 3123.8031 3151.0523 3173.3772 3261.0286 3266.0614 3778.6161 Zero-point correction (Hartree): 0.140250 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96429254 Electronic state : 2-A Cartesian coordinates (Angs): C -1.521914 -1.507417 1.276118 C -1.050808 -1.017878 0.136274 C -1.959660 -0.279227 -0.803333 C 0.385095 -1.186932 -0.250812 O -3.167445 -0.159462 -0.570846 C -1.233310 1.673751 -0.475150 H -1.588046 -0.221927 -1.843458 O -1.040688 1.882154 0.829023 H -2.563699 -1.361848 1.529115 H -0.891134 -2.058621 1.961505 H -0.352277 1.626936 -1.107714 H -2.114330 2.165897 -0.859893 H -0.191582 1.507155 1.097286 O 1.073350 -0.003785 0.243100 H 0.833126 -2.062871 0.211077 H 0.523136 -1.234624 -1.330871 N 2.425833 0.053123 -0.058419 O 2.894770 -0.872594 -0.652099 O 2.945958 1.050469 0.332486 Rotational constants (GHz): 1.8635400 0.6782600 0.5781700 Vibrational harmonic frequencies (cm-1): i305.2031 34.3743 54.6918 69.8932 120.9901 127.9186 159.8476 190.4019 245.6856 273.7996 320.6634 369.7078 386.4585 507.2799 540.3306 626.7676 646.6076 736.1453 739.8468 782.3841 819.1516 882.2550 946.3975 959.6482 990.2374 1014.0468 1017.0146 1045.3891 1062.9988 1122.1209 1245.5632 1266.7304 1299.6823 1369.3677 1388.9155 1399.7705 1423.2809 1442.1005 1509.5690 1512.0387 1558.7814 1730.8186 1766.3060 2928.6611 3094.8942 3118.1824 3159.0643 3168.2893 3259.7155 3263.3594 3805.3453 Zero-point correction (Hartree): 0.140115 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96533981 Electronic state : 2-A Cartesian coordinates (Angs): C 1.914113 -1.891033 -0.809374 C 1.189124 -1.082239 -0.048210 C 1.823091 0.090144 0.656034 C -0.258822 -1.345721 0.211958 O 3.057703 0.236101 0.636468 C 1.231929 1.705773 -0.494517 H 1.228551 0.493608 1.494607 O 0.176049 2.360777 0.004056 H 2.973768 -1.706901 -0.926306 H 1.476705 -2.746199 -1.307153 H 2.156509 2.247884 -0.362346 H 1.091978 1.159783 -1.421671 H -0.650158 1.939864 -0.267272 O -0.967217 -0.203279 -0.332151 H -0.610686 -2.250875 -0.276570 H -0.477448 -1.397223 1.279040 N -2.298294 -0.115603 0.015460 O -2.803568 -1.060684 0.539225 O -2.775187 0.943051 -0.274584 Rotational constants (GHz): 1.6611200 0.7584200 0.5666300 Vibrational harmonic frequencies (cm-1): i272.7582 44.7753 51.7121 68.4152 125.7198 136.8078 167.4323 198.7975 251.2700 275.2975 338.7983 364.5805 397.3951 532.5828 569.7138 627.2640 652.0435 743.8792 766.7792 780.7800 822.9189 876.0286 948.7558 957.8449 990.7504 1009.8470 1029.2952 1058.2000 1098.4010 1121.3154 1249.9681 1258.5793 1293.7945 1361.2492 1381.3863 1388.2288 1423.2422 1448.7763 1507.5581 1509.7497 1530.8789 1738.3000 1758.9961 2953.1405 3088.6785 3124.1110 3155.5530 3169.7792 3263.6706 3264.1979 3800.9827 Zero-point correction (Hartree): 0.140513 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.clttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96123921 Electronic state : 2-A Cartesian coordinates (Angs): C 1.900898 -1.950069 -0.510745 C 1.297148 -0.967980 0.145240 C 2.040690 0.300662 0.453449 C -0.115047 -1.081489 0.632037 O 3.149563 0.544044 -0.036502 C 0.824871 1.703837 -0.487481 H 1.748029 0.759875 1.417466 O -0.284852 1.949332 0.242879 H 2.920204 -1.824541 -0.850906 H 1.395633 -2.884789 -0.716611 H 1.576719 2.481498 -0.528950 H 0.614412 1.144464 -1.387616 H -0.120828 2.630997 0.901159 O -0.948698 -0.644231 -0.466278 H -0.386702 -2.104291 0.886075 H -0.297767 -0.435771 1.488248 N -2.212421 -0.221982 -0.104029 O -2.537685 -0.350027 1.042540 O -2.835091 0.220465 -1.017096 Rotational constants (GHz): 1.8364000 0.7497000 0.6113300 Vibrational harmonic frequencies (cm-1): i302.0291 49.1225 63.3276 71.1929 122.3358 157.0351 174.5961 207.1984 262.1847 290.2861 319.6423 368.4967 388.7360 426.9385 537.1703 615.3904 652.0907 705.1055 732.9097 782.0313 820.1283 882.7380 945.7378 961.3873 990.7719 1016.7663 1031.3881 1062.4583 1083.6490 1096.3346 1226.6006 1250.9755 1298.2797 1370.5126 1372.9458 1380.9851 1426.3133 1442.7738 1502.3288 1513.1830 1569.7251 1731.1046 1759.3940 2915.7599 3100.6034 3140.8287 3156.5965 3168.7977 3262.7430 3273.0435 3868.6270 Zero-point correction (Hartree): 0.140220 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.cltttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96601542 Electronic state : 2-A Cartesian coordinates (Angs): C 1.177242 2.176781 0.891989 C 0.697324 1.257848 0.062863 C 1.621032 0.324377 -0.656807 C -0.763487 1.165368 -0.249231 O 2.854287 0.484831 -0.642349 C 1.564096 -1.362854 0.546450 H 1.151538 -0.253294 -1.471953 O 2.479965 -2.135714 -0.040783 H 2.245506 2.255204 1.045856 H 0.527460 2.869174 1.410166 H 1.856019 -0.800073 1.427654 H 0.564007 -1.772193 0.510047 H 3.298916 -1.625817 -0.135563 O -1.210487 -0.113646 0.254139 H -1.328858 1.959526 0.232545 H -0.947739 1.194409 -1.323662 N -2.536510 -0.399082 -0.016391 O -3.174801 0.436160 -0.590462 O -2.872529 -1.471940 0.375463 Rotational constants (GHz): 1.6753100 0.6368300 0.5016600 Vibrational harmonic frequencies (cm-1): i333.3264 35.6403 55.9966 64.8621 114.4156 123.1334 147.2751 173.2287 227.4917 253.1938 328.7989 355.2304 413.5263 506.1513 535.8072 632.7806 641.5348 735.1591 746.6413 780.9706 821.5521 890.7846 952.2369 963.6426 996.2396 1010.0975 1026.3831 1051.7116 1070.1831 1127.9012 1253.4556 1265.2463 1300.4558 1365.4250 1379.1226 1396.3121 1419.5562 1449.0621 1508.9956 1519.9314 1561.7020 1731.8184 1762.0344 2958.1560 3086.2494 3115.3926 3150.9506 3170.2556 3258.1201 3263.2033 3747.6437 Zero-point correction (Hartree): 0.139984 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96718828 Electronic state : 2-A Cartesian coordinates (Angs): C -0.086804 0.905983 -1.553696 C 0.395319 0.479117 -0.394399 C 1.678229 1.016118 0.150495 C -0.271371 -0.533653 0.485733 O 1.985356 0.852797 1.349476 C 2.998135 -0.291024 -0.666908 H 2.086757 1.865896 -0.422146 O 2.857689 -1.420939 0.043295 H 0.449407 1.651937 -2.127497 H -1.017341 0.538261 -1.964433 H 2.690492 -0.403155 -1.698082 H 3.870168 0.319877 -0.457467 H 3.048435 -1.228636 0.972012 O -1.517154 -0.993052 -0.042815 H 0.331525 -1.439755 0.543956 H -0.398486 -0.140929 1.491700 N -2.585269 -0.129812 0.160407 O -2.402838 0.836135 0.841286 O -3.578694 -0.489197 -0.389772 Rotational constants (GHz): 2.3779600 0.5628100 0.5493100 Vibrational harmonic frequencies (cm-1): i353.2321 41.2920 58.8285 66.6463 101.1018 102.1262 172.7248 205.8085 220.2071 315.3055 363.6526 383.6406 468.1279 507.2443 525.1359 598.8928 688.2278 710.5921 734.2606 743.4022 820.5000 855.2552 925.3472 954.5537 970.2430 987.9013 1037.9158 1080.0522 1104.7267 1130.8495 1248.4094 1278.5596 1299.5534 1354.8627 1381.4566 1395.1599 1429.8616 1450.2072 1477.0544 1512.7418 1547.4764 1737.7486 1764.8901 2962.9816 3106.0422 3114.8983 3158.4366 3163.5623 3245.0926 3250.5344 3783.2921 Zero-point correction (Hartree): 0.140192 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96432861 Electronic state : 2-A Cartesian coordinates (Angs): C -0.113129 -0.256490 1.648634 C -0.491213 0.274853 0.493480 C -1.775732 1.031135 0.354325 C 0.277146 0.179872 -0.789041 O -2.008660 1.688554 -0.672044 C -3.013180 -0.629469 0.148718 H -2.263897 1.290178 1.309139 O -2.406661 -1.582735 -0.579998 H -0.726159 -0.131950 2.533530 H 0.810477 -0.808296 1.761659 H -3.140667 -0.829085 1.208435 H -3.823215 -0.151653 -0.382805 H -1.738170 -2.030319 -0.047352 O 1.436453 -0.649922 -0.681977 H -0.326451 -0.309036 -1.553416 H 0.539943 1.170187 -1.153254 N 2.544073 -0.033931 -0.114540 O 3.454041 -0.784576 0.049800 O 2.469361 1.133440 0.132862 Rotational constants (GHz): 2.1689500 0.6047600 0.5584700 Vibrational harmonic frequencies (cm-1): i331.7009 37.2100 64.1371 71.0794 77.3527 109.0546 155.5494 205.8464 253.2567 310.0109 341.2232 385.4444 449.2689 483.9057 515.8600 591.2027 689.4709 721.6624 724.4887 741.6104 819.9438 850.9975 924.3151 953.2481 964.6359 980.7818 1033.1655 1068.4818 1104.0727 1112.8733 1241.8720 1274.8596 1296.8917 1356.5250 1379.7020 1385.4038 1430.9903 1449.1166 1469.1684 1506.1253 1550.1739 1737.0923 1765.4116 2960.5755 3109.2733 3112.3310 3157.6923 3159.9961 3245.7080 3258.9356 3816.9317 Zero-point correction (Hartree): 0.139891 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96682691 Electronic state : 2-A Cartesian coordinates (Angs): C -0.216923 -0.999368 1.108907 C -0.468674 0.074678 0.368537 C -1.709379 0.882327 0.555594 C 0.434505 0.604236 -0.704709 O -1.834595 1.986660 0.006911 C -2.965414 -0.328658 -0.611809 H -2.303249 0.615227 1.444890 O -3.048641 -1.552089 -0.069699 H -0.907911 -1.296129 1.888687 H 0.677666 -1.594871 0.983151 H -3.866839 0.253488 -0.489252 H -2.415192 -0.218142 -1.540037 H -2.220805 -2.030387 -0.202411 O 1.563712 -0.236826 -0.948106 H -0.077350 0.634122 -1.666212 H 0.748932 1.618562 -0.470222 N 2.614888 -0.073307 -0.053692 O 3.491691 -0.859733 -0.227496 O 2.529813 0.803486 0.754405 Rotational constants (GHz): 2.1869600 0.5740100 0.5171500 Vibrational harmonic frequencies (cm-1): i296.6098 37.1307 61.6345 67.0432 94.9264 124.0456 159.8564 203.7631 261.7709 315.8258 349.7632 378.6632 419.6925 468.6435 507.9052 588.8702 677.7992 701.5255 727.5073 752.4581 819.2403 853.5418 921.8983 940.1627 969.5006 977.9785 1030.5468 1055.3081 1102.0936 1105.0727 1246.1395 1278.4636 1295.4977 1358.6209 1378.4471 1381.7542 1431.8298 1451.1003 1468.8670 1506.6901 1564.9005 1729.8085 1767.2428 2977.4501 3107.2579 3126.8834 3154.9161 3162.5269 3249.0026 3265.7672 3807.6775 Zero-point correction (Hartree): 0.139845 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96337361 Electronic state : 2-A Cartesian coordinates (Angs): C 0.197748 -1.108758 -0.996546 C 0.429430 0.010865 -0.326477 C 1.656804 0.821708 -0.564136 C -0.480850 0.590331 0.714281 O 1.769459 1.965534 -0.091615 C 2.984219 -0.222782 0.624737 H 2.230946 0.523267 -1.459671 O 3.201209 -1.461145 0.142944 H 0.904050 -1.455998 -1.739544 H -0.682891 -1.714035 -0.828793 H 3.789124 0.498220 0.548827 H 2.405023 -0.228989 1.537621 H 3.879100 -1.449018 -0.539144 O -1.630362 -0.222159 0.962979 H 0.013841 0.634714 1.684420 H -0.773888 1.602733 0.446788 N -2.652463 -0.079826 0.034968 O -2.535145 0.765605 -0.802568 O -3.545432 -0.847872 0.212457 Rotational constants (GHz): 2.2749100 0.5544800 0.5043000 Vibrational harmonic frequencies (cm-1): i306.8344 36.4350 50.7834 60.9702 78.4091 108.2365 137.3362 203.6216 263.3389 314.5788 358.7899 377.0084 408.6287 468.5400 501.3522 589.4323 678.2218 701.1200 720.5265 745.9687 820.1679 855.6379 924.2127 949.1528 968.3192 981.8286 1033.1249 1081.1811 1093.9410 1106.0755 1237.5576 1280.5881 1297.5320 1350.7829 1372.3705 1380.6009 1433.3892 1450.7328 1470.6742 1502.0797 1555.8445 1740.9363 1764.8877 2941.6457 3105.0473 3134.1996 3155.3310 3169.8845 3254.2738 3259.9495 3867.4009 Zero-point correction (Hartree): 0.139749 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96165114 Electronic state : 2-A Cartesian coordinates (Angs): C 0.072221 -1.227474 1.109731 C -0.314891 -0.169350 0.411246 C -1.618187 0.512643 0.673901 C 0.478731 0.464307 -0.691505 O -1.877741 1.611668 0.162009 C -2.802192 -0.796576 -0.400196 H -2.114300 0.202641 1.611921 O -4.034239 -0.283924 -0.521851 H -0.551339 -1.613738 1.907238 H 1.008727 -1.736083 0.925205 H -2.263991 -0.791003 -1.338505 H -2.669963 -1.660863 0.243366 H -4.534281 -0.374425 0.294837 O 1.693997 -0.232750 -0.973870 H -0.064571 0.425953 -1.635258 H 0.674773 1.510217 -0.467540 N 2.739898 0.049054 -0.105144 O 3.699484 -0.627091 -0.306152 O 2.573694 0.906175 0.711824 Rotational constants (GHz): 2.8372900 0.4897700 0.4730700 Vibrational harmonic frequencies (cm-1): i336.0327 34.8024 52.2902 65.6934 85.9323 106.3829 145.5388 204.6328 235.7921 308.2848 324.9907 381.3260 404.5361 473.7421 504.8754 586.4243 682.1229 711.9253 723.4847 750.9298 820.0867 852.0250 923.7256 962.7361 968.9559 990.7937 1033.0623 1071.5559 1100.8933 1107.2694 1253.8107 1279.2394 1298.1383 1353.0938 1374.8008 1380.0565 1432.7747 1449.5048 1471.2412 1497.6336 1560.1078 1738.9746 1765.7436 2934.8919 3107.0318 3111.5325 3156.1070 3161.5495 3245.0817 3248.7929 3862.7301 Zero-point correction (Hartree): 0.139646 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96783004 Electronic state : 2-A Cartesian coordinates (Angs): C 0.104801 1.401572 -0.924521 C -0.305073 0.272747 -0.361125 C -1.625545 -0.326889 -0.697968 C 0.479734 -0.514746 0.644532 O -1.934385 -1.467390 -0.302604 C -2.861261 0.769291 0.522979 H -2.123872 0.112669 -1.577739 O -4.043119 0.172757 0.335561 H -0.517944 1.903492 -1.654982 H 1.055694 1.858425 -0.686316 H -2.319232 0.547966 1.437812 H -2.829231 1.786796 0.155515 H -3.939798 -0.777954 0.492625 O 1.719742 0.103883 0.991648 H -0.051421 -0.572727 1.594461 H 0.638899 -1.531606 0.293200 N 2.746342 -0.103174 0.078458 O 3.730492 0.510726 0.346720 O 2.540590 -0.847062 -0.834721 Rotational constants (GHz): 2.9793300 0.4873900 0.4720700 Vibrational harmonic frequencies (cm-1): i337.7238 35.9329 55.9879 65.5133 96.8494 118.3694 137.0654 209.8633 223.5737 311.6637 356.3529 378.9884 477.0251 487.1567 507.1423 586.0825 678.3803 710.0730 720.7157 747.8987 819.3381 856.2356 922.4902 966.5974 972.7730 987.9600 1030.4726 1054.3760 1105.5574 1125.7787 1257.3735 1284.6075 1299.0374 1353.0505 1379.7025 1383.1466 1433.6322 1450.6039 1469.0080 1506.3569 1562.4974 1736.8303 1766.8545 2975.4966 3104.6316 3107.1923 3154.6578 3165.8332 3239.5398 3252.7999 3754.0419 Zero-point correction (Hartree): 0.139841 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96863873 Electronic state : 2-A Cartesian coordinates (Angs): C -0.131248 -1.684003 1.198866 C 0.451683 -1.055232 0.186894 C 1.926706 -0.833657 0.165923 C -0.270772 -0.538676 -1.020700 O 2.536096 -0.671409 -0.916794 C 2.006577 1.046952 0.850792 H 2.450375 -1.259547 1.037958 O 1.783897 1.846894 -0.201046 H 0.457077 -2.035264 2.037221 H -1.195955 -1.874375 1.222307 H 1.220005 1.108830 1.591983 H 3.031741 0.969595 1.200272 H 2.449886 1.664871 -0.878496 O -1.692613 -0.558261 -0.861412 H 0.069881 0.463357 -1.272909 H -0.102016 -1.186337 -1.879355 N -2.179946 0.428463 -0.018972 O -1.406636 1.247102 0.389433 O -3.348124 0.327841 0.187716 Rotational constants (GHz): 1.8797600 0.7406700 0.6462200 Vibrational harmonic frequencies (cm-1): i329.5699 46.4295 69.6365 73.7585 117.8229 134.8385 184.8584 206.4366 218.8576 314.9817 349.1363 392.7524 457.9846 493.0198 533.4279 604.4965 685.9526 724.4847 733.2397 764.9900 822.5054 861.1456 926.5090 957.1385 973.4108 994.6504 1032.7474 1096.3538 1102.7596 1140.2641 1254.4880 1283.9608 1296.9508 1354.5806 1382.5176 1393.4886 1433.3689 1447.0837 1476.8494 1513.8394 1531.0013 1733.8008 1760.6354 2963.9411 3109.4072 3112.0993 3159.4742 3164.9850 3241.9982 3251.0520 3785.5234 Zero-point correction (Hartree): 0.140485 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09909154 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98742624 T1 diagnostic: 0.026825 E(MP2/Aug-CC-pVTZ) (Hartree): -624.95473472 E(MP3/Aug-CC-pVTZ) (Hartree): -624.96050110 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.97160437 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97291442 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74219255 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72269481 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97393537 Electronic state : 2-A Cartesian coordinates (Angs): C 0.214189 -0.511809 1.830669 C 0.615506 -0.807370 0.600705 C 2.032134 -0.639449 0.176915 C -0.289080 -1.321319 -0.479860 O 2.467183 -1.217868 -0.833127 C 1.843181 1.323017 -0.525879 H 2.710839 -0.309852 0.980312 O 1.272392 2.116833 0.384077 H 0.922519 -0.137482 2.558534 H -0.812697 -0.636191 2.149786 H 2.903052 1.496009 -0.645603 H 1.267017 1.070651 -1.408504 H 0.313191 1.995439 0.358219 O -1.678875 -1.091254 -0.193809 H -0.027777 -0.897384 -1.446753 H -0.234804 -2.405037 -0.562843 N -2.065183 0.223897 -0.261688 O -1.261410 1.030643 -0.664126 O -3.184370 0.411415 0.086156 Rotational constants (GHz): 1.6987100 0.8131400 0.6845200 Vibrational harmonic frequencies (cm-1): i263.2280 68.1968 74.4473 107.7291 131.6548 158.4617 165.0250 211.4671 271.6036 305.8883 357.3327 382.7147 454.3246 508.8201 533.2651 598.7680 686.6720 716.2518 739.3606 760.6775 825.0134 862.3688 938.4158 946.2059 969.0516 984.9766 1026.8801 1066.4227 1090.2522 1116.8392 1261.0661 1277.0081 1292.2724 1354.9700 1375.2131 1403.1573 1429.4617 1448.9322 1481.3518 1504.3823 1554.1648 1732.6725 1750.7027 2975.5313 3116.3266 3136.1726 3161.0733 3164.7240 3250.4312 3265.0831 3784.2398 Zero-point correction (Hartree): 0.140741 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96631626 Electronic state : 2-A Cartesian coordinates (Angs): C 0.193118 -0.248352 1.826375 C 0.501886 -0.748441 0.638053 C 1.909776 -0.819477 0.159047 C -0.496202 -1.301623 -0.335521 O 2.220345 -1.538266 -0.805379 C 2.005322 1.079186 -0.668761 H 2.662703 -0.535478 0.915711 O 1.979137 2.013845 0.298541 H 0.969935 0.133354 2.476221 H -0.826773 -0.199262 2.184029 H 2.939750 0.920327 -1.193306 H 1.086639 1.045873 -1.237951 H 2.860425 2.165759 0.652145 O -1.843969 -0.957743 0.001944 H -0.265173 -0.993372 -1.352772 H -0.500778 -2.390031 -0.311585 N -2.181196 0.356425 -0.271303 O -1.393708 1.022616 -0.882731 O -3.254524 0.658311 0.144057 Rotational constants (GHz): 1.6797100 0.7397200 0.6359700 Vibrational harmonic frequencies (cm-1): i291.9294 36.8053 62.2127 72.1769 101.6727 121.1936 149.1567 209.8094 266.7155 309.0320 355.4415 385.5172 424.8752 469.5470 515.0246 595.9438 683.6632 702.1259 732.7140 747.2089 822.0292 860.4082 929.4956 953.8883 972.7510 984.3610 1030.5446 1082.4586 1097.9204 1103.7272 1239.9604 1279.5902 1293.1438 1353.9368 1376.4792 1380.9716 1432.0438 1447.4920 1479.4331 1501.3666 1558.3716 1738.8324 1760.5043 2949.3567 3112.9276 3133.1483 3156.1406 3168.4894 3254.2307 3263.9753 3865.6872 Zero-point correction (Hartree): 0.140163 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96474799 Electronic state : 2-A Cartesian coordinates (Angs): C -0.166735 -1.062381 1.661995 C 0.297643 -0.972287 0.423222 C 1.759832 -0.916735 0.129588 C -0.562502 -0.939470 -0.805129 O 2.187692 -1.134999 -1.013722 C 1.935524 1.135374 0.336427 H 2.408859 -1.080935 1.009144 O 3.130717 1.519449 -0.131442 H 0.517843 -1.096322 2.500917 H -1.224932 -1.115274 1.880569 H 1.118964 1.448564 -0.299953 H 1.771555 1.174419 1.409109 H 3.833908 1.316256 0.492439 O -1.946474 -0.730184 -0.505910 H -0.206327 -0.197067 -1.515738 H -0.555863 -1.906665 -1.304858 N -2.263551 0.569361 -0.153698 O -1.408747 1.404210 -0.259323 O -3.388403 0.692085 0.213851 Rotational constants (GHz): 1.8860400 0.6478600 0.5751200 Vibrational harmonic frequencies (cm-1): i322.4447 52.9883 59.9900 69.8039 80.9030 124.8234 145.9830 209.7383 232.8403 309.7844 321.8494 378.7147 412.0923 471.3128 515.2696 590.6679 685.9133 711.1209 740.9234 751.6706 821.9412 856.7587 930.1746 962.0683 974.4200 990.9965 1032.3022 1080.0437 1101.0641 1102.1052 1253.3647 1279.0712 1292.3728 1355.5486 1372.5668 1381.1590 1431.5497 1448.0339 1477.3383 1501.6853 1561.0148 1737.3824 1760.3566 2936.3161 3112.5455 3113.5910 3157.1556 3161.9465 3248.9107 3250.8666 3865.5313 Zero-point correction (Hartree): 0.139917 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97077205 Electronic state : 2-A Cartesian coordinates (Angs): C -0.195850 -1.159674 1.621169 C 0.282086 -0.985994 0.395401 C 1.741992 -0.865527 0.137477 C -0.566226 -0.911725 -0.839626 O 2.202591 -0.969270 -1.015040 C 1.951263 1.169434 0.396758 H 2.385081 -1.047545 1.014103 O 3.228473 1.361218 0.051177 H 0.478482 -1.212183 2.466991 H -1.254899 -1.256518 1.819368 H 1.177565 1.439851 -0.314917 H 1.755869 1.357921 1.444414 H 3.369251 1.002096 -0.837231 O -1.952297 -0.711236 -0.546351 H -0.203839 -0.144521 -1.519933 H -0.556453 -1.860605 -1.373511 N -2.266440 0.575147 -0.142363 O -3.393463 0.687905 0.220365 O -1.405999 1.408431 -0.206378 Rotational constants (GHz): 1.9662400 0.6409000 0.5765800 Vibrational harmonic frequencies (cm-1): i319.7739 51.3414 68.1717 69.5409 108.4912 125.3743 135.1159 215.3200 219.5356 308.7290 348.0644 388.4939 468.2662 485.1026 513.2826 590.6082 684.1436 702.3911 737.5130 744.6830 821.6272 859.9288 928.3743 964.6789 978.7180 987.0308 1029.7703 1055.4893 1101.5492 1124.8271 1256.7024 1282.9883 1292.9851 1354.9622 1380.6710 1385.0354 1432.1589 1447.9066 1476.8396 1509.9544 1564.5213 1733.5919 1761.3985 2979.1110 3112.1875 3118.6306 3156.3731 3164.8727 3246.0760 3252.5430 3763.1183 Zero-point correction (Hartree): 0.140082 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96406154 Electronic state : 2-A Cartesian coordinates (Angs): C -0.802583 1.730596 -1.074859 C -0.829408 0.433681 -0.792736 C -2.101346 -0.355002 -0.846524 C 0.350615 -0.397323 -0.401123 O -2.074685 -1.594924 -0.824293 C -2.773421 0.153217 1.055448 H -2.951076 0.179696 -1.304036 O -1.745449 0.220607 1.918990 H -1.715731 2.238618 -1.363114 H 0.109208 2.309303 -1.048194 H -3.243807 1.092010 0.778622 H -3.406963 -0.704425 1.229354 H -1.244891 1.033019 1.776110 O 1.446127 0.498450 -0.172755 H 0.132947 -0.967555 0.501940 H 0.597703 -1.107058 -1.190065 N 2.631883 -0.130388 0.157536 O 2.627232 -1.325885 0.215028 O 3.526311 0.632765 0.347453 Rotational constants (GHz): 1.8889800 0.5713800 0.5654600 Vibrational harmonic frequencies (cm-1): i328.8495 32.7213 50.9017 77.7530 104.8391 128.4966 140.6535 200.0555 237.4197 257.7591 310.4546 345.8818 442.0316 475.0390 531.0908 587.0872 680.8744 725.3070 743.6390 758.1786 822.7178 885.9639 956.1441 964.1028 977.3930 990.1589 1038.6183 1070.1257 1104.8956 1115.5484 1243.0073 1263.1101 1279.0707 1356.9473 1379.1142 1386.3665 1437.4172 1451.3754 1494.1668 1507.6097 1551.9661 1733.6212 1763.8188 2958.1131 3094.7776 3111.9456 3139.6593 3160.7014 3258.2403 3260.4773 3816.6837 Zero-point correction (Hartree): 0.139889 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hcttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96685076 Electronic state : 2-A Cartesian coordinates (Angs): C -0.811667 -1.312033 1.303006 C -0.731188 -0.105229 0.750882 C -1.923882 0.787580 0.653743 C 0.513982 0.516671 0.201509 O -1.798823 1.984775 0.362169 C -2.686895 -0.028017 -1.125558 H -2.814913 0.418387 1.187451 O -3.007225 -1.315378 -0.930511 H -1.757833 -1.657144 1.702856 H 0.045560 -1.963501 1.392788 H -3.548984 0.616804 -1.212026 H -1.823758 0.196009 -1.743077 H -2.206527 -1.849676 -0.860582 O 1.537544 -0.484257 0.213578 H 0.356455 0.882473 -0.813660 H 0.810910 1.371659 0.808291 N 2.764856 -0.043414 -0.245223 O 2.843009 1.094630 -0.609223 O 3.603370 -0.887889 -0.216883 Rotational constants (GHz): 1.9736000 0.5354700 0.4905900 Vibrational harmonic frequencies (cm-1): i294.0228 39.6677 46.9235 94.3869 115.6317 135.9675 145.0818 175.7557 238.0561 267.8658 311.3734 352.5216 414.0671 461.1642 521.7149 583.6788 676.2391 704.0513 743.0818 763.1864 822.6472 889.4302 942.5973 961.7482 976.2850 989.4547 1034.3728 1055.3648 1103.1193 1109.3893 1246.6341 1255.5911 1281.2963 1357.3128 1378.0971 1383.0849 1436.9489 1452.9195 1493.6005 1506.4116 1568.5905 1725.3311 1763.7829 2975.7685 3090.9586 3126.5902 3132.5309 3164.2972 3261.8100 3264.5400 3810.6146 Zero-point correction (Hartree): 0.139769 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hctttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96154058 Electronic state : 2-A Cartesian coordinates (Angs): C 0.448984 2.091011 0.221958 C 0.553535 0.788937 0.453528 C 1.853193 0.169897 0.857117 C -0.565465 -0.200922 0.376337 O 1.899435 -0.981978 1.311028 C 2.629210 -0.038815 -1.048240 H 2.643408 0.901697 1.107010 O 3.740491 -0.785606 -0.994653 H 1.319105 2.728623 0.327402 H -0.483523 2.555813 -0.061909 H 1.806240 -0.564975 -1.513024 H 2.734866 1.018346 -1.271691 H 4.488837 -0.278318 -0.666381 O -1.719503 0.489859 -0.114421 H -0.313019 -1.029587 -0.286128 H -0.766622 -0.624933 1.359719 N -2.847905 -0.299397 -0.219335 O -2.747945 -1.452781 0.087545 O -3.798816 0.296564 -0.617480 Rotational constants (GHz): 2.2091100 0.4799400 0.4543900 Vibrational harmonic frequencies (cm-1): i335.2903 37.7045 46.1861 76.9597 104.4844 124.2937 136.8624 178.0888 228.6307 245.3721 311.3962 322.3067 405.4638 467.0266 517.2098 581.0756 674.9710 716.9849 740.6572 761.4848 822.7946 889.2074 960.8113 971.8968 978.0023 994.2185 1036.4821 1069.3004 1103.4888 1110.4712 1254.1296 1257.3030 1281.6448 1355.0950 1375.4258 1378.5557 1437.9276 1453.0054 1495.5240 1498.7524 1563.8074 1735.5864 1762.8911 2930.6863 3089.9789 3113.0578 3133.2292 3164.0983 3245.7694 3263.6197 3864.2304 Zero-point correction (Hartree): 0.139579 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hctttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96787143 Electronic state : 2-A Cartesian coordinates (Angs): C -0.412734 2.118872 -0.206253 C -0.542428 0.814242 -0.414904 C -1.859330 0.219086 -0.775949 C 0.562478 -0.191677 -0.345419 O -1.947148 -0.953566 -1.185236 C -2.681335 -0.036688 1.090838 H -2.646588 0.953966 -1.012313 O -3.818597 -0.681639 0.811458 H -1.276718 2.766392 -0.296902 H 0.533331 2.572534 0.049243 H -1.851399 -0.616145 1.484626 H -2.837061 0.955594 1.493905 H -3.610390 -1.464027 0.278989 O 1.741816 0.490531 0.092026 H 0.316725 -0.997357 0.347602 H 0.726979 -0.645851 -1.322209 N 2.857048 -0.318824 0.193291 O 2.724452 -1.479635 -0.070914 O 3.830212 0.269765 0.544434 Rotational constants (GHz): 2.3192300 0.4802200 0.4483100 Vibrational harmonic frequencies (cm-1): i334.9349 39.9692 46.1878 91.2662 105.6860 126.5212 148.5980 173.9135 216.8998 247.4685 313.8857 357.9072 474.8393 488.2872 513.7367 580.9307 675.4379 710.6264 739.3734 760.9897 822.0158 893.2102 961.4983 971.9823 981.2725 994.0300 1033.2278 1053.1000 1111.3710 1126.3239 1257.2614 1260.5535 1286.5587 1353.5120 1378.5045 1384.3940 1439.0939 1454.3078 1493.9658 1508.3762 1564.9483 1733.0345 1763.6876 2971.7939 3087.4881 3108.5831 3131.1772 3168.0004 3239.8906 3267.2601 3756.7343 Zero-point correction (Hartree): 0.139810 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96971579 Electronic state : 2-A Cartesian coordinates (Angs): C 0.324369 -1.236998 1.705910 C 0.704634 -1.020623 0.451621 C 2.028708 -0.398877 0.140866 C -0.158216 -1.356650 -0.724406 O 2.605402 -0.625624 -0.936296 C 1.483642 1.592748 -0.176641 H 2.602911 -0.117743 1.039036 O 0.615997 2.058964 0.728130 H 0.960420 -0.942619 2.532009 H -0.616577 -1.715294 1.944468 H 2.489653 1.962551 -0.036548 H 1.132121 1.461140 -1.192359 H -0.295832 1.939752 0.424812 O -0.901032 -0.159209 -1.100418 H 0.444238 -1.549000 -1.608132 H -0.852788 -2.169288 -0.539968 N -1.932856 0.138995 -0.238829 O -2.132619 1.319699 -0.133277 O -2.516870 -0.758837 0.282410 Rotational constants (GHz): 1.5690400 0.9052300 0.7521800 Vibrational harmonic frequencies (cm-1): i266.8884 35.3562 62.7576 92.5984 114.9546 147.7694 164.5115 202.6449 265.4169 311.3571 350.2027 394.9282 435.0516 572.6986 588.3139 613.7653 686.7822 698.4331 746.8894 766.3381 832.3773 877.1507 935.0471 960.8790 981.0867 992.8900 1006.1913 1045.8086 1076.8285 1131.3045 1261.7310 1278.8011 1326.8532 1358.1020 1377.7104 1395.5171 1418.8223 1453.0084 1491.2286 1507.0984 1554.1666 1731.1860 1746.4301 2970.9784 3133.9358 3141.1973 3162.5744 3196.0710 3251.6426 3266.2558 3749.4366 Zero-point correction (Hartree): 0.140934 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96757655 Electronic state : 2-A Cartesian coordinates (Angs): C 1.085701 -1.825912 1.194541 C 0.956031 -1.093318 0.096701 C 1.989262 -0.081265 -0.289575 C -0.157098 -1.308852 -0.885859 O 1.971417 0.448235 -1.410711 C 1.438748 1.526215 0.914800 H 2.928809 -0.150532 0.287450 O 0.171757 1.829514 0.604924 H 1.938119 -1.695957 1.851774 H 0.349736 -2.568048 1.473047 H 1.534448 1.129488 1.917112 H 2.220465 2.176838 0.538984 H 0.106780 2.130394 -0.311197 O -1.012441 -0.162162 -1.049752 H 0.253430 -1.418674 -1.887472 H -0.756823 -2.175842 -0.623499 N -1.912850 0.040346 -0.021842 O -1.948429 -0.768611 0.860865 O -2.564914 1.026612 -0.164945 Rotational constants (GHz): 1.5217000 0.9479000 0.8050700 Vibrational harmonic frequencies (cm-1): i347.5510 43.6689 64.7159 100.2612 111.9354 121.6770 152.5270 201.1007 211.0336 302.7912 357.8274 410.3418 420.0171 484.4216 542.0623 603.7626 675.2140 700.1955 714.2999 749.5244 820.9874 877.8458 931.3082 962.0880 978.2140 999.4332 1009.9423 1058.1812 1080.4718 1110.2319 1258.7795 1298.1988 1339.2565 1354.0146 1375.4782 1377.8968 1417.5503 1454.1640 1473.8065 1510.3240 1573.5301 1740.0883 1760.2535 2944.9272 3115.0942 3119.2001 3156.4771 3173.2226 3246.7201 3247.8848 3802.1666 Zero-point correction (Hartree): 0.140187 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96375072 Electronic state : 2-A Cartesian coordinates (Angs): C 0.020908 2.120271 -0.811024 C 0.520381 1.170481 -0.028654 C 1.943207 0.733940 -0.213125 C -0.250742 0.529930 1.090148 O 2.660223 0.436389 0.767386 C 1.725956 -1.115128 -0.976195 H 2.405408 1.145895 -1.125862 O 1.592499 -1.940410 0.068492 H 0.618598 2.545071 -1.609123 H -0.980861 2.503194 -0.676445 H 0.833020 -1.068487 -1.587315 H 2.686143 -1.110555 -1.483221 H 2.361910 -1.841591 0.645915 O -0.974327 -0.631506 0.622147 H 0.432823 0.106593 1.822007 H -0.939589 1.217438 1.570017 N -2.178780 -0.362297 0.004803 O -2.610025 0.755847 0.062544 O -2.658902 -1.320125 -0.515131 Rotational constants (GHz): 1.7175900 0.7976100 0.6403200 Vibrational harmonic frequencies (cm-1): i344.4068 31.0433 33.5266 74.3846 116.4399 129.1783 165.5679 198.7299 224.2315 275.3278 364.1201 401.1345 437.0775 478.4493 567.5929 618.8156 697.6643 705.7705 733.5026 763.2477 822.8220 873.4118 929.8560 966.3175 984.9632 1006.8618 1017.1210 1062.4447 1089.1543 1135.6864 1260.4731 1279.0204 1330.9826 1361.8388 1375.8869 1390.2778 1417.9204 1451.0732 1488.8751 1509.8025 1538.1563 1730.5177 1754.9118 2961.7890 3108.1775 3128.0140 3161.7079 3185.7021 3234.6113 3257.9401 3787.8979 Zero-point correction (Hartree): 0.140381 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96712552 Electronic state : 2-A Cartesian coordinates (Angs): C -0.318987 -2.077447 -1.161788 C -0.612224 -1.285914 -0.137447 C -1.885772 -0.489360 -0.095732 C 0.280743 -1.155434 1.055051 O -2.376501 -0.152219 0.999672 C -1.381677 1.293568 -0.921368 H -2.540365 -0.688967 -0.962794 O -0.948137 2.186471 -0.033557 H -0.993158 -2.164227 -2.006077 H 0.589988 -2.663825 -1.186146 H -0.663980 0.919296 -1.649100 H -2.373470 1.533238 -1.281265 H -0.005861 2.069885 0.151817 O 0.904333 0.156675 1.044303 H -0.300456 -1.119860 1.972835 H 1.046881 -1.922749 1.101929 N 1.846755 0.317822 0.053695 O 2.434145 -0.641685 -0.339214 O 1.963739 1.463255 -0.289874 Rotational constants (GHz): 1.4556200 1.0068200 0.7607200 Vibrational harmonic frequencies (cm-1): i281.2636 53.9065 66.0749 86.5015 107.0171 134.2698 178.7492 197.4925 240.3845 295.4124 353.2248 422.6786 425.3713 515.4446 581.7825 611.3201 688.6371 698.9053 745.1722 764.0372 828.5379 878.3495 939.6770 967.5871 990.6322 997.9587 1010.0353 1055.3821 1115.2435 1156.1388 1275.6496 1284.0734 1329.7597 1352.0638 1376.4497 1413.6460 1423.9929 1450.8890 1480.5770 1510.4148 1530.0575 1737.0458 1748.2991 2942.2767 3089.2279 3128.5261 3158.3396 3190.5530 3230.1208 3248.1379 3773.9062 Zero-point correction (Hartree): 0.140745 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96924042 Electronic state : 2-A Cartesian coordinates (Angs): C 1.404375 -0.706215 1.791904 C 1.020869 -0.832384 0.527475 C 1.804129 -0.210356 -0.578711 C -0.163311 -1.665022 0.139852 O 1.679845 -0.593111 -1.753161 C 0.860251 1.643157 -0.614694 H 2.730607 0.283168 -0.239947 O 0.759520 2.147535 0.621715 H 2.302993 -0.157234 2.044983 H 0.839939 -1.143952 2.605157 H 1.601997 2.146494 -1.218257 H -0.043834 1.324503 -1.121941 H 0.033817 1.722231 1.099779 O -1.146295 -0.971673 -0.666596 H 0.140210 -2.452430 -0.547042 H -0.654943 -2.088276 1.012680 N -1.850199 0.007816 -0.025805 O -2.663383 0.540590 -0.710753 O -1.574347 0.243623 1.127578 Rotational constants (GHz): 1.4052700 0.9459000 0.8713400 Vibrational harmonic frequencies (cm-1): i285.7912 57.1026 69.8553 107.4042 135.9181 152.3966 187.1447 200.5760 277.3673 325.5294 327.3428 379.8345 409.8989 492.1309 544.1622 604.8080 673.6929 713.6421 734.3509 752.5368 829.3109 882.4438 936.9999 962.4741 979.0295 987.4696 1009.2787 1069.9309 1076.4361 1115.1269 1248.8495 1297.6393 1342.8988 1358.9541 1367.3767 1403.1061 1414.4275 1455.2475 1472.3403 1521.6782 1555.9719 1733.5653 1735.5105 2964.1912 3108.8082 3136.7121 3161.3701 3167.7853 3248.2930 3259.7736 3777.8597 Zero-point correction (Hartree): 0.140623 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96538420 Electronic state : 2-A Cartesian coordinates (Angs): C 0.965244 -1.486858 1.507543 C 0.983365 -0.976478 0.283616 C 2.037424 0.002129 -0.118393 C -0.001726 -1.365814 -0.774979 O 2.393732 0.131784 -1.300966 C 0.981492 1.780212 0.131712 H 2.733538 0.256373 0.701561 O 0.029782 1.673568 1.077257 H 1.719142 -1.209535 2.235763 H 0.208961 -2.196091 1.816010 H 1.847597 2.392614 0.356271 H 0.565859 1.839154 -0.863226 H 0.403555 1.705829 1.963097 O -0.877522 -0.270853 -1.116063 H 0.512200 -1.543926 -1.717122 H -0.590249 -2.232172 -0.488542 N -1.888319 -0.027067 -0.201824 O -2.021740 -0.798372 0.705153 O -2.521399 0.946133 -0.461387 Rotational constants (GHz): 1.5555900 0.9188000 0.8215700 Vibrational harmonic frequencies (cm-1): i310.6554 50.3742 70.7991 101.2608 112.8774 128.4076 156.5992 206.6238 263.3435 314.3844 348.4877 377.6364 395.1303 426.8759 555.0522 603.0230 681.6945 702.7184 728.6742 758.9200 821.8603 881.4762 927.2981 965.4970 982.6957 997.3300 1010.4632 1071.1364 1076.6307 1096.9734 1236.4877 1293.5396 1339.4181 1359.3330 1369.7234 1377.3309 1415.5091 1453.9339 1478.3470 1505.1587 1553.8964 1741.9824 1762.9764 2936.0819 3118.9513 3131.0081 3154.5442 3178.5522 3246.0142 3270.7082 3862.3385 Zero-point correction (Hartree): 0.140335 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96263130 Electronic state : 2-A Cartesian coordinates (Angs): C 0.050978 -1.841482 1.409909 C 0.299481 -1.304889 0.221902 C 1.671414 -0.818597 -0.137987 C -0.739495 -1.194328 -0.852352 O 2.023892 -0.705216 -1.317366 C 1.486584 1.166367 0.487852 H 2.422688 -0.980745 0.658054 O 2.685609 1.756442 0.366722 H 0.835663 -1.929225 2.153123 H -0.931098 -2.209820 1.673859 H 0.781650 1.501803 -0.260167 H 1.117826 0.972996 1.491314 H 3.254990 1.546473 1.112466 O -1.150154 0.180326 -1.032632 H -0.305456 -1.428318 -1.821450 H -1.608413 -1.814182 -0.655291 N -1.985638 0.664031 -0.043668 O -2.109562 1.849142 -0.077435 O -2.485054 -0.124397 0.707939 Rotational constants (GHz): 1.4516500 0.8096100 0.6651800 Vibrational harmonic frequencies (cm-1): i343.9438 33.6037 51.6416 68.6594 85.3555 119.6611 141.6176 198.4238 232.9280 288.4298 333.8714 367.8578 418.8792 431.9004 557.8378 601.0588 676.2386 696.3990 724.7918 755.6625 824.6723 878.2552 929.0823 967.0913 979.2370 1000.1662 1006.0878 1057.6776 1067.6883 1106.8449 1252.7873 1288.9437 1333.5964 1354.8583 1376.5671 1378.3851 1415.8057 1451.7111 1480.5143 1514.1089 1573.4024 1738.0331 1754.4436 2922.7070 3106.0401 3125.9852 3156.0516 3186.4619 3249.5365 3253.9803 3867.9422 Zero-point correction (Hartree): 0.139842 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96922030 Electronic state : 2-A Cartesian coordinates (Angs): C -0.008631 1.975604 -1.260450 C 0.278060 1.320263 -0.141503 C 1.653085 0.795165 0.112366 C -0.725388 1.100635 0.949998 O 2.028255 0.481703 1.255785 C 1.554715 -1.092449 -0.720356 H 2.391858 1.070220 -0.659209 O 2.777348 -1.569296 -0.461224 H 0.750546 2.136533 -2.017319 H -0.998583 2.366748 -1.452354 H 0.733459 -1.438211 -0.101142 H 1.372175 -0.936974 -1.776172 H 2.925705 -1.541893 0.494919 O -1.124706 -0.287255 1.013938 H -0.263467 1.246785 1.923330 H -1.602390 1.730325 0.838949 N -2.002177 -0.678127 0.018859 O -2.529672 0.176024 -0.634660 O -2.126863 -1.861420 -0.051757 Rotational constants (GHz): 1.5108400 0.7985500 0.6627700 Vibrational harmonic frequencies (cm-1): i334.4787 41.0405 54.2466 83.2576 101.6134 123.2960 129.3140 203.1590 217.5837 298.6519 364.1485 389.4701 433.7748 481.0707 555.6840 601.1667 672.2639 695.5678 725.1060 754.4527 824.3675 883.3240 928.0354 971.4295 985.7633 1004.4823 1006.9651 1051.3421 1066.5434 1129.4780 1262.0246 1293.2533 1338.0719 1359.4651 1378.0261 1391.2292 1416.0945 1453.6489 1481.3883 1517.4526 1568.4984 1734.7657 1755.3904 2968.6208 3117.7089 3126.0389 3157.9738 3186.1656 3244.7412 3250.1663 3774.3889 Zero-point correction (Hartree): 0.140225 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhppmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96733936 Electronic state : 2-A Cartesian coordinates (Angs): C -2.470499 -1.378665 -0.496211 C -1.308401 -0.979792 0.002091 C -1.213043 0.024224 1.105414 C 0.004134 -1.562909 -0.431323 O -0.132120 0.174564 1.705136 C -1.395043 1.839956 0.091656 H -2.168429 0.252569 1.607184 O -0.685287 1.848932 -1.035556 H -3.403330 -0.972965 -0.122764 H -2.531985 -2.122072 -1.279880 H -2.462310 1.858280 -0.093595 H -1.013536 2.400149 0.938330 H 0.268428 1.832242 -0.852556 O 0.833151 -0.504727 -0.955531 H 0.523996 -2.035230 0.398993 H -0.118511 -2.274045 -1.244094 N 1.859449 -0.076063 -0.130880 O 2.083483 1.097459 -0.262048 O 2.424103 -0.874150 0.539848 Rotational constants (GHz): 1.5108000 0.9973400 0.8175400 Vibrational harmonic frequencies (cm-1): i286.5387 58.5789 94.8058 108.3648 122.7201 125.2281 167.5419 208.3929 253.1674 272.5365 342.7037 398.6908 420.3640 554.2326 591.2108 616.6639 668.4620 709.2203 740.9186 766.0939 812.2325 876.7594 930.8154 961.9912 977.2034 992.4286 1029.6764 1055.6451 1079.8952 1143.1328 1276.5942 1285.5943 1332.3591 1348.7707 1365.4942 1407.9707 1413.9128 1454.2486 1485.6734 1515.3919 1548.8843 1742.3214 1764.4435 2959.1657 3112.6161 3115.8924 3159.5912 3172.2621 3235.8738 3245.7328 3702.4011 Zero-point correction (Hartree): 0.140620 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96875434 Electronic state : 2-A Cartesian coordinates (Angs): C -2.138426 -2.004455 -0.302679 C -1.097210 -1.281137 0.090440 C -1.259551 -0.000790 0.838625 C 0.324083 -1.703219 -0.137870 O -0.287548 0.509410 1.427615 C -1.468042 1.334893 -0.724117 H -2.288649 0.228368 1.159502 O -1.403059 2.523625 -0.121625 H -3.150111 -1.688389 -0.077643 H -2.017300 -2.933805 -0.843495 H -0.597227 0.995570 -1.273202 H -2.449546 1.112550 -1.123084 H -0.530615 2.623606 0.285295 O 0.992213 -0.669015 -0.887447 H 0.850468 -1.850562 0.802097 H 0.387041 -2.606305 -0.740097 N 1.901087 0.104822 -0.164523 O 1.980423 1.219644 -0.583945 O 2.508371 -0.419481 0.712390 Rotational constants (GHz): 1.3417500 1.0392700 0.7225400 Vibrational harmonic frequencies (cm-1): i300.7232 35.7244 78.1525 108.1371 114.5377 119.1858 155.4708 214.8465 225.0224 278.9510 352.4450 372.7543 425.0878 464.7096 549.6004 595.8974 661.9597 702.5729 733.0897 747.7601 810.9831 880.0392 918.1367 965.0040 975.2873 988.9527 1031.2377 1052.5006 1062.5784 1124.2444 1266.8748 1285.8901 1335.3124 1351.3338 1365.7567 1396.1324 1416.5112 1454.9051 1487.3406 1511.4453 1559.8334 1736.2587 1774.8927 2975.7393 3114.1858 3130.0231 3159.4190 3170.1603 3245.5552 3254.9886 3781.9337 Zero-point correction (Hartree): 0.140151 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96899999 Electronic state : 2-A Cartesian coordinates (Angs): C -1.666188 -1.288860 -1.575243 C -1.131079 -0.995407 -0.397365 C -1.950907 -0.394990 0.698836 C 0.314492 -1.234811 -0.097399 O -1.627716 -0.526328 1.891292 C -1.485137 1.623530 0.417321 H -3.003166 -0.224192 0.417392 O -1.293717 1.923688 -0.873081 H -2.713060 -1.092923 -1.772149 H -1.085261 -1.737139 -2.370873 H -2.408391 2.023298 0.812577 H -0.619508 1.614590 1.067247 H -0.405150 1.650141 -1.135944 O 0.940363 0.062241 -0.296639 H 0.458584 -1.536041 0.937413 H 0.768421 -1.950878 -0.777694 N 2.282604 0.118056 0.040403 O 2.747050 1.208257 -0.087349 O 2.801796 -0.896611 0.398566 Rotational constants (GHz): 1.5294000 0.7486700 0.6708200 Vibrational harmonic frequencies (cm-1): i277.2692 38.0429 56.5610 66.8185 117.5182 123.6005 161.8420 176.5824 242.1043 289.2478 324.8899 368.8544 422.2575 529.3200 543.5290 614.9389 656.7552 734.8400 749.5615 770.6007 819.6013 885.3542 950.7464 968.0330 982.9833 996.8709 1027.4023 1053.2889 1074.7552 1117.6705 1257.2164 1259.3585 1324.5879 1358.1003 1374.9924 1397.6531 1425.8559 1456.2027 1505.0386 1510.4809 1552.7494 1739.2690 1765.4297 2968.0933 3111.0017 3141.6794 3161.8945 3175.8782 3248.4820 3267.0788 3801.4202 Zero-point correction (Hartree): 0.140488 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96341860 Electronic state : 2-A Cartesian coordinates (Angs): C 1.961305 1.865790 -0.353585 C 0.910588 1.188157 0.089333 C 1.043300 0.109180 1.110975 C -0.493386 1.474045 -0.348515 O 0.045046 -0.329756 1.703267 C 1.523214 -1.493932 -0.137817 H 2.047819 0.032232 1.564027 O 2.731597 -1.305506 -0.701769 H 2.955488 1.655544 0.020695 H 1.864202 2.648986 -1.093944 H 1.438244 -2.249385 0.633766 H 0.704894 -1.383578 -0.834352 H 3.432498 -1.607866 -0.117069 O -1.033848 0.275927 -0.936392 H -1.115592 1.761973 0.494829 H -0.529278 2.245441 -1.114572 N -2.092322 -0.319042 -0.249964 O -2.750019 0.361961 0.472844 O -2.220545 -1.468812 -0.533697 Rotational constants (GHz): 1.6342100 0.8010500 0.6855900 Vibrational harmonic frequencies (cm-1): i292.6007 47.7390 62.1940 71.2522 95.8079 112.2897 150.4742 216.0424 265.4208 289.7536 337.4637 385.5004 409.6418 425.0055 544.4207 600.6433 666.4664 702.4208 714.7511 742.0245 808.7053 883.3218 919.4140 956.1350 974.9683 981.8448 1036.7917 1060.6145 1075.2221 1097.6365 1236.1697 1287.1141 1336.0406 1351.0251 1369.2123 1376.3053 1416.9705 1455.6772 1489.3282 1510.1026 1563.6736 1741.0368 1775.6292 2941.9749 3110.4565 3137.7235 3162.6895 3169.1473 3248.1113 3274.3408 3868.1128 Zero-point correction (Hartree): 0.140004 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96087118 Electronic state : 2-A Cartesian coordinates (Angs): C 1.732908 2.287760 -0.401792 C 0.842399 1.413588 0.048822 C 1.240250 0.230075 0.873281 C -0.632622 1.567638 -0.163106 O 0.396070 -0.397547 1.524622 C 1.709139 -1.090330 -0.688169 H 2.304252 0.219579 1.173780 O 2.124755 -2.243273 -0.145564 H 2.787557 2.171011 -0.180470 H 1.442010 3.151019 -0.985657 H 0.723652 -1.164071 -1.126196 H 2.448392 -0.466650 -1.181542 H 3.041824 -2.187084 0.137922 O -1.108850 0.402838 -0.858885 H -1.154712 1.649032 0.786746 H -0.864475 2.428176 -0.787013 N -2.001985 -0.409465 -0.155994 O -2.054040 -1.509642 -0.607521 O -2.616315 0.074232 0.742370 Rotational constants (GHz): 1.3543200 0.9176700 0.6753400 Vibrational harmonic frequencies (cm-1): i328.8166 45.3537 59.8859 74.8474 91.3031 113.2178 143.7501 216.6711 233.4419 281.9507 332.9595 345.7631 407.6408 427.1653 544.3876 596.2117 663.7454 702.6766 730.5408 750.0601 808.4060 879.9718 915.7727 964.4727 973.2144 984.8581 1037.5896 1056.3701 1068.7329 1101.1031 1254.9083 1282.3925 1334.5459 1351.7448 1365.1468 1375.6234 1416.2415 1454.7893 1488.3998 1508.8762 1571.5751 1737.8007 1778.5706 2930.2866 3110.7327 3112.4777 3158.2106 3171.2291 3244.8003 3263.3689 3867.0518 Zero-point correction (Hartree): 0.139722 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96508574 Electronic state : 2-A Cartesian coordinates (Angs): C 1.892889 2.023873 -0.645768 C 1.357853 1.003689 0.011002 C 2.100159 -0.292750 0.133461 C 0.012157 1.079080 0.666377 O 2.060404 -0.963674 1.185594 C 0.932648 -1.503207 -1.002568 H 2.978369 -0.358606 -0.530247 O -0.077853 -1.880687 -0.206216 H 2.857672 1.932670 -1.129775 H 1.389821 2.979721 -0.714395 H 0.602986 -0.885626 -1.828264 H 1.715909 -2.231705 -1.184960 H 0.282037 -2.316224 0.578937 O -0.933794 0.790529 -0.388645 H -0.074025 0.333997 1.451351 H -0.205465 2.068727 1.063471 N -2.112857 0.195813 0.020795 O -2.305130 0.080424 1.196773 O -2.810068 -0.121312 -0.890844 Rotational constants (GHz): 1.6401800 0.8415600 0.7013100 Vibrational harmonic frequencies (cm-1): i357.5713 42.1637 62.2806 71.6083 115.6977 158.9377 188.5375 199.6755 240.4024 264.5694 297.2301 392.5405 409.8477 492.7532 557.5280 616.5551 675.7026 721.5388 737.3650 765.2382 817.1454 887.7546 942.3441 964.3810 976.1417 996.1732 1040.5487 1064.7897 1082.3816 1130.9215 1251.9010 1252.6329 1319.7422 1362.0975 1372.1844 1389.9719 1423.7264 1451.7092 1504.9287 1511.8852 1543.6482 1738.2988 1761.5329 2966.4381 3108.0097 3113.6619 3161.0928 3182.3074 3242.4569 3247.6021 3784.6415 Zero-point correction (Hartree): 0.140342 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96900028 Electronic state : 2-A Cartesian coordinates (Angs): C -1.664452 -1.286823 -1.577078 C -1.130281 -0.995300 -0.398280 C -1.951065 -0.396908 0.698226 C 0.315216 -1.234569 -0.097798 O -1.628442 -0.529313 1.890677 C -1.486400 1.622377 0.418831 H -3.003228 -0.226251 0.416313 O -1.296227 1.924354 -0.871405 H -2.711228 -1.090802 -1.774409 H -1.082817 -1.733552 -2.373066 H -2.409574 2.020982 0.815425 H -0.620198 1.613095 1.067978 H -0.407543 1.652203 -1.135207 O 0.940717 0.062777 -0.296087 H 0.458986 -1.536229 0.936936 H 0.769569 -1.950205 -0.778254 N 2.283030 0.118706 0.040598 O 2.802680 -0.896099 0.397718 O 2.747111 1.209175 -0.086316 Rotational constants (GHz): 1.5294200 0.7484200 0.6706300 Vibrational harmonic frequencies (cm-1): i277.2762 38.0693 56.4701 67.3575 118.0175 123.8196 161.8377 176.5710 242.0778 289.2910 324.8552 368.9240 422.2847 529.0676 543.5540 614.9374 656.7572 734.8806 749.4192 770.5297 819.6005 885.3984 950.7691 968.0237 983.0250 996.9333 1027.3940 1053.3447 1074.6386 1117.6085 1257.1190 1259.2176 1324.6327 1358.1664 1375.0307 1397.6119 1425.8560 1456.2196 1505.0910 1510.3977 1552.9484 1739.2711 1765.3656 2968.0529 3111.0190 3141.7646 3161.8634 3175.8955 3248.4489 3267.1827 3802.4912 Zero-point correction (Hartree): 0.140493 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96413436 Electronic state : 2-A Cartesian coordinates (Angs): C -1.538357 -1.724213 -1.137178 C -0.868608 -1.133981 -0.155936 C -1.578087 -0.444123 0.963575 C 0.624233 -1.168788 -0.063212 O -0.991355 -0.154968 2.015979 C -1.860931 1.426483 0.092988 H -2.673877 -0.588690 0.951521 O -2.717869 1.332422 -0.942130 H -2.621202 -1.710445 -1.154619 H -1.034181 -2.237647 -1.945014 H -2.213320 1.907560 0.997211 H -0.841418 1.603908 -0.215868 H -3.628620 1.378937 -0.637307 O 1.064053 0.179447 -0.338336 H 0.940122 -1.438289 0.942320 H 1.062048 -1.844890 -0.794069 N 2.413693 0.386006 -0.141513 O 3.079734 -0.560964 0.166254 O 2.746073 1.515968 -0.321143 Rotational constants (GHz): 1.6360000 0.6530400 0.5981300 Vibrational harmonic frequencies (cm-1): i299.7153 42.7517 54.4796 56.8957 95.4635 135.5477 149.0718 163.3165 247.1906 274.4759 322.7748 383.0576 401.6686 432.7849 542.0639 613.9981 652.1629 707.3073 733.4160 761.7771 821.5842 894.0197 958.5594 971.2902 982.5429 992.5349 1029.4230 1070.2256 1078.4842 1095.9607 1235.5095 1268.9732 1329.5773 1355.6524 1375.6187 1376.0356 1426.7297 1459.2383 1498.1713 1508.3235 1568.3044 1740.1859 1758.3232 2936.6069 3104.5797 3138.1354 3164.7261 3165.9532 3251.4829 3276.2001 3868.7123 Zero-point correction (Hartree): 0.140043 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96179186 Electronic state : 2-A Cartesian coordinates (Angs): C 1.160812 2.260764 -0.970671 C 0.720881 1.357497 -0.104012 C 1.668070 0.510616 0.690293 C -0.733471 1.175067 0.197634 O 1.298988 -0.076646 1.712478 C 1.928259 -1.035369 -0.696670 H 2.731871 0.781853 0.552774 O 2.756271 -1.942680 -0.159616 H 2.223405 2.400515 -1.134027 H 0.485721 2.894727 -1.529759 H 0.904808 -1.377838 -0.744853 H 2.303949 -0.426731 -1.513795 H 3.673620 -1.661633 -0.223292 O -1.096168 -0.092360 -0.391339 H -0.896170 1.120455 1.271910 H -1.342400 1.962135 -0.241329 N -2.376746 -0.511005 -0.087719 O -2.639335 -1.580423 -0.541494 O -3.059118 0.226123 0.564591 Rotational constants (GHz): 1.4987400 0.6821600 0.5645100 Vibrational harmonic frequencies (cm-1): i334.3764 44.7352 50.7192 67.3975 74.3350 127.9147 147.5430 161.8502 232.8890 246.5091 317.8181 337.4256 416.5040 424.2134 541.9522 609.6444 651.2907 720.4723 740.1624 761.1551 821.0288 891.6605 959.0219 975.3956 981.4374 992.2108 1028.6826 1057.1232 1077.4403 1100.3238 1253.8292 1268.2218 1326.7151 1356.7090 1373.8717 1375.8324 1426.4651 1457.9579 1498.7836 1510.1894 1577.1656 1738.7622 1760.7265 2922.5520 3104.7963 3111.7778 3156.6251 3166.6505 3245.5867 3265.0885 3867.2823 Zero-point correction (Hartree): 0.139707 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hhtttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96859927 Electronic state : 2-A Cartesian coordinates (Angs): C 1.174432 2.359203 -0.829165 C 0.736016 1.378847 -0.048675 C 1.684505 0.449469 0.634086 C -0.715639 1.182094 0.257002 O 1.316317 -0.271437 1.576846 C 1.961649 -1.007649 -0.812023 H 2.747551 0.721214 0.521810 O 2.749526 -1.876993 -0.170880 H 2.235931 2.501524 -0.994848 H 0.498214 3.050360 -1.314133 H 0.908150 -1.243126 -0.910999 H 2.456898 -0.510807 -1.636471 H 2.304506 -2.161735 0.640421 O -1.089184 -0.045524 -0.405005 H -0.867732 1.060499 1.327450 H -1.327273 1.996787 -0.123899 N -2.361188 -0.488550 -0.100510 O -2.625813 -1.534109 -0.606234 O -3.035059 0.207232 0.603634 Rotational constants (GHz): 1.5172200 0.6970200 0.5690900 Vibrational harmonic frequencies (cm-1): i326.0345 42.6897 54.8125 75.4099 108.4958 123.2550 149.9572 161.2899 221.5697 247.9811 327.8470 375.3142 428.1740 489.0758 540.2975 609.2321 648.0513 719.8208 738.9753 760.8790 820.7963 896.7645 960.1332 977.9121 983.7806 997.0006 1030.0332 1050.9006 1076.2182 1121.6014 1258.9073 1269.2747 1330.7576 1357.7045 1376.2086 1389.9812 1427.1157 1459.4630 1499.5497 1516.2301 1571.8488 1738.6001 1760.8296 2969.0056 3104.4241 3126.5780 3158.7637 3165.5328 3247.0142 3252.8791 3770.6858 Zero-point correction (Hartree): 0.140084 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95741390 Electronic state : 2-A Cartesian coordinates (Angs): C 1.414101 2.483783 0.094832 C 0.660115 1.391020 0.086621 C 1.092119 0.189027 0.872651 C -0.604729 1.332904 -0.725208 O 0.297407 -0.654399 1.298295 C 2.027966 -0.831137 -0.696963 H 2.068110 0.333541 1.375155 O 2.546194 -1.968699 -0.211441 H 2.350333 2.508660 0.639819 H 1.124825 3.384262 -0.431268 H 1.146597 -1.007509 -1.298910 H 2.717255 -0.048456 -0.999079 H 3.382443 -1.808945 0.235461 O -1.724135 0.848551 0.019459 H -0.896910 2.335233 -1.031393 H -0.477507 0.721470 -1.616041 N -1.994974 -0.511179 -0.118495 O -1.433680 -1.113099 -0.989006 O -2.809256 -0.891552 0.653207 Rotational constants (GHz): 1.4330700 0.8755800 0.6576700 Vibrational harmonic frequencies (cm-1): i354.4896 38.1899 67.8830 82.4579 95.9920 129.7837 146.9579 211.6729 233.7532 299.1062 313.1493 374.6240 399.6912 430.6772 521.9788 588.4256 680.8722 711.1906 714.4498 742.9955 808.5662 864.9649 916.9164 962.8714 974.6814 978.0312 1032.1990 1055.6610 1090.7812 1105.9189 1255.5376 1299.9066 1343.8316 1364.4576 1369.8399 1378.4820 1417.1325 1459.0576 1480.2017 1508.8295 1579.3188 1727.1913 1780.4052 2917.3836 3107.3929 3110.0320 3154.3335 3157.3359 3242.0580 3252.9607 3868.9798 Zero-point correction (Hartree): 0.139764 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96645079 Electronic state : 2-A Cartesian coordinates (Angs): C 2.073100 1.996244 -0.101120 C 1.111890 1.086223 0.002069 C 1.187400 0.033472 1.062822 C -0.067081 1.077675 -0.929065 O 0.175390 -0.569769 1.456723 C 2.045528 -1.508545 -0.022701 H 2.073596 0.124552 1.714873 O 1.140307 -1.821786 -0.958223 H 2.937291 1.968740 0.551781 H 2.030561 2.792045 -0.833064 H 2.957296 -1.101578 -0.441128 H 2.121684 -2.157593 0.842817 H 0.293023 -2.051326 -0.545327 O -1.308752 1.147835 -0.211084 H -0.060932 1.967857 -1.554324 H -0.063573 0.194967 -1.562151 N -1.997433 -0.044521 -0.060026 O -1.669694 -0.985475 -0.731958 O -2.888743 0.037141 0.716376 Rotational constants (GHz): 1.5588200 0.9254700 0.7541100 Vibrational harmonic frequencies (cm-1): i356.9844 68.7857 89.8611 98.0402 110.9692 165.5716 168.2975 215.4048 230.5185 300.7938 336.4851 389.8870 431.1488 526.1275 555.7693 599.6761 680.3451 703.8694 713.1897 743.7615 810.1285 869.1728 924.3725 949.5560 976.6923 983.7586 1042.1325 1065.4771 1074.7593 1126.4744 1255.7935 1296.0434 1345.1183 1364.0096 1365.4737 1382.9716 1415.1653 1458.4052 1489.6739 1512.5445 1568.5300 1731.5311 1769.4125 2953.4478 3115.7046 3116.9164 3159.3807 3176.4807 3242.2068 3245.6471 3743.2201 Zero-point correction (Hartree): 0.140469 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96520695 Electronic state : 2-A Cartesian coordinates (Angs): C -1.589130 -2.430552 0.106468 C -0.771155 -1.383670 0.094895 C -1.164619 -0.138485 0.822558 C 0.520910 -1.429102 -0.675664 O -0.337441 0.688220 1.242614 C -1.945725 0.958933 -0.739913 H -2.160711 -0.204486 1.293096 O -2.208318 2.134038 -0.161218 H -2.545197 -2.381480 0.613270 H -1.335435 -3.362107 -0.382586 H -1.054756 0.890795 -1.356135 H -2.835278 0.429001 -1.055437 H -1.391462 2.477348 0.230573 O 1.642077 -0.943419 0.068433 H 0.781511 -2.460377 -0.903376 H 0.447400 -0.876865 -1.610164 N 1.948407 0.398543 -0.113933 O 2.765988 0.788581 0.649108 O 1.406868 0.987033 -1.009159 Rotational constants (GHz): 1.4022000 0.9456600 0.6829100 Vibrational harmonic frequencies (cm-1): i338.3250 47.0608 80.5799 95.7875 111.8406 129.9744 152.6280 211.0833 234.8071 316.0304 329.5661 400.8224 435.2969 477.9592 518.9001 590.5328 684.0345 714.2832 720.3477 742.1470 808.8778 867.3559 921.6903 968.2167 977.1870 983.6323 1033.1546 1053.1847 1089.9811 1134.6509 1267.7940 1306.1060 1346.9283 1366.8315 1370.7518 1393.4471 1416.9586 1459.9605 1484.8447 1509.5106 1570.1708 1724.6982 1774.8809 2960.8909 3109.0344 3116.5350 3155.8515 3160.8749 3243.6415 3245.9851 3763.3613 Zero-point correction (Hartree): 0.140291 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96237210 Electronic state : 2-A Cartesian coordinates (Angs): C 1.868298 1.895613 0.226014 C 0.848457 1.041378 0.218535 C 0.890678 -0.159399 1.111539 C -0.314894 1.244724 -0.715811 O -0.117967 -0.794626 1.433893 C 1.787913 -1.458334 -0.299162 H 1.805554 -0.205674 1.727004 O 2.997761 -0.985751 -0.641525 H 2.729928 1.722464 0.859384 H 1.869675 2.791864 -0.381551 H 1.838045 -2.324936 0.342971 H 0.983937 -1.411812 -1.026012 H 2.907482 -0.218210 -1.217506 O -1.583336 1.040502 -0.094372 H -0.343468 2.278857 -1.053050 H -0.239920 0.598745 -1.588597 N -2.123893 -0.235752 -0.242667 O -3.082224 -0.403320 0.432073 O -1.610072 -0.977422 -1.031401 Rotational constants (GHz): 1.8052800 0.7649700 0.6711600 Vibrational harmonic frequencies (cm-1): i297.9756 27.7745 74.8903 99.4346 108.8064 129.6386 154.6319 221.3983 255.3620 317.7730 341.4458 374.8942 391.4433 433.7203 523.8258 592.3988 680.1248 691.4458 713.7079 743.5578 807.4889 864.3879 915.9958 936.8182 972.5995 979.0766 1032.3328 1049.5238 1091.7199 1098.3080 1238.6625 1308.8492 1345.2320 1368.4860 1375.2278 1379.0135 1416.7434 1461.1133 1481.3929 1510.4227 1583.8947 1717.0662 1781.7983 2962.5578 3103.7803 3128.9783 3149.6692 3157.0846 3242.7287 3268.3172 3832.1293 Zero-point correction (Hartree): 0.139965 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96047150 Electronic state : 2-A Cartesian coordinates (Angs): C 1.802803 2.014699 0.176579 C 0.840775 1.100454 0.167829 C 0.925203 -0.058567 1.106704 C -0.301433 1.191002 -0.804616 O -0.067584 -0.682177 1.503886 C 1.733253 -1.470462 -0.210717 H 1.853677 -0.053015 1.708319 O 2.862771 -1.030838 -0.797836 H 2.655374 1.917155 0.837351 H 1.774844 2.882818 -0.469053 H 1.820184 -2.250771 0.535400 H 0.889456 -1.517750 -0.885160 H 3.624847 -1.177229 -0.230215 O -1.579598 1.019696 -0.184020 H -0.345191 2.188197 -1.236999 H -0.194360 0.467950 -1.610375 N -2.101364 -0.268073 -0.223951 O -3.064040 -0.390646 0.456183 O -1.573160 -1.071485 -0.940249 Rotational constants (GHz): 1.7252500 0.7825800 0.6800700 Vibrational harmonic frequencies (cm-1): i308.8914 37.1327 53.8501 95.4920 101.5753 123.5085 163.8200 216.6979 253.8265 314.4766 346.8466 378.0602 413.5349 434.7975 517.4880 592.4684 682.3479 705.6960 716.7739 736.2880 809.7840 873.6624 920.2425 947.3401 973.5195 978.6267 1037.8372 1068.3609 1087.4232 1093.6011 1236.3572 1302.5749 1346.3937 1364.7542 1369.9776 1372.3989 1416.6971 1459.3505 1483.1296 1510.9031 1572.7516 1727.9400 1776.1137 2925.6378 3109.8629 3136.1073 3156.8595 3160.9153 3245.1001 3265.0430 3868.4118 Zero-point correction (Hartree): 0.140067 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96520697 Electronic state : 2-A Cartesian coordinates (Angs): C 1.589786 2.430104 0.106270 C 0.771365 1.383564 0.095015 C 1.164564 0.138262 0.822642 C -0.520841 1.429538 -0.675312 O 0.337230 -0.688227 1.242843 C 1.945088 -0.959179 -0.739943 H 2.160760 0.203978 1.293001 O 2.207520 -2.134389 -0.161390 H 2.545969 2.380671 0.612821 H 1.336358 3.361728 -0.382794 H 1.054080 -0.890849 -1.356096 H 2.834699 -0.429325 -1.055445 H 1.390623 -2.477489 0.230483 O -1.642014 0.943623 0.068612 H -0.781372 2.460971 -0.902386 H -0.447502 0.877861 -1.610164 N -1.948180 -0.398313 -0.114030 O -2.765886 -0.788575 0.648759 O -1.406366 -0.986569 -1.009230 Rotational constants (GHz): 1.4021900 0.9458600 0.6830100 Vibrational harmonic frequencies (cm-1): i338.2664 47.3070 80.5228 95.8379 112.0436 130.0893 152.6365 211.0929 234.8152 316.1172 329.6212 400.8759 435.3858 477.9325 518.8754 590.5435 684.0860 714.2992 720.4332 742.1577 808.8738 867.3223 921.7158 968.2463 977.2086 983.6168 1033.1908 1053.2427 1090.0247 1134.6962 1267.8078 1306.2025 1346.9186 1366.9029 1370.7650 1393.4666 1416.9886 1459.9711 1484.9258 1509.5514 1570.1251 1724.6639 1774.9270 2960.8940 3109.0299 3116.5758 3155.8346 3160.8714 3243.6524 3245.9796 3763.4474 Zero-point correction (Hartree): 0.140295 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96356483 Electronic state : 2-A Cartesian coordinates (Angs): C 1.275712 2.370040 0.000397 C 0.752825 1.151276 -0.045477 C 1.091249 0.182168 1.047098 C -0.141759 0.752793 -1.193089 O 0.296495 -0.685179 1.445902 C 2.393794 -1.047363 0.030211 H 1.882559 0.559554 1.718437 O 1.621190 -1.675437 -0.868181 H 1.965605 2.648711 0.786883 H 1.027275 3.128136 -0.731360 H 3.130108 -0.399880 -0.428978 H 2.679584 -1.596765 0.920644 H 0.884066 -2.110181 -0.413820 O -0.989589 -0.373432 -0.958755 H -0.738299 1.602963 -1.519167 H 0.463222 0.394119 -2.024490 N -1.961295 -0.166814 0.008509 O -2.587992 -1.145223 0.253571 O -2.064600 0.940216 0.452144 Rotational constants (GHz): 1.5436000 0.9520600 0.7830500 Vibrational harmonic frequencies (cm-1): i372.8789 58.4248 75.9315 99.6600 109.2578 131.1373 160.8318 209.8484 254.1616 324.3161 336.1254 396.1341 404.9321 505.1088 531.2523 595.6740 686.3791 696.4055 722.4953 742.4110 816.7312 863.2710 927.2756 950.4857 967.9470 975.2088 1021.9483 1062.0521 1115.0629 1126.5781 1252.5763 1310.1470 1337.0448 1369.3654 1371.9468 1383.8394 1415.7742 1458.2175 1475.5004 1513.7495 1565.5841 1724.8485 1775.1509 2952.1159 3098.1759 3115.7036 3147.3619 3161.2631 3240.8446 3245.2125 3762.4232 Zero-point correction (Hartree): 0.140207 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96683221 Electronic state : 2-A Cartesian coordinates (Angs): C -2.086275 -1.706897 -0.383578 C -0.989888 -1.128719 0.095858 C -1.044395 -0.119295 1.194213 C 0.388279 -1.463242 -0.386852 O -0.011200 0.223451 1.786378 C -1.451252 1.601088 0.024981 H -2.036223 -0.000297 1.659763 O -2.537197 1.390871 -0.734647 H -3.061691 -1.466484 0.022026 H -2.041210 -2.447729 -1.171692 H -1.639674 2.263601 0.856789 H -0.483012 1.640193 -0.458609 H -2.308516 0.839232 -1.491235 O 0.958564 -0.264665 -0.945185 H 1.017523 -1.805888 0.430305 H 0.373563 -2.207191 -1.180418 N 2.064498 0.258529 -0.270534 O 2.221815 1.416507 -0.501889 O 2.721636 -0.481508 0.390227 Rotational constants (GHz): 1.6168200 0.8196300 0.7145400 Vibrational harmonic frequencies (cm-1): i276.2522 42.8976 49.9474 79.1074 107.3678 137.2131 161.5780 219.4190 268.3576 286.4742 341.2443 371.2295 412.9678 431.1296 548.7092 600.4897 664.6120 703.8833 718.5855 753.2266 807.6625 878.9593 917.3444 951.8722 974.3719 985.0744 1035.9292 1051.9740 1064.2495 1105.5546 1245.9464 1280.8642 1336.8253 1356.6673 1367.0115 1384.2596 1415.8160 1454.7245 1489.6196 1513.1715 1569.4154 1730.4520 1778.2750 2975.5518 3110.0198 3148.3275 3158.1651 3169.7654 3244.9127 3278.6232 3834.4502 Zero-point correction (Hartree): 0.140140 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95897777 Electronic state : 2-A Cartesian coordinates (Angs): C 1.271812 2.194383 0.325872 C 0.682335 1.022200 0.138050 C 0.882641 -0.059080 1.154168 C -0.119232 0.755736 -1.108471 O -0.026063 -0.806661 1.535809 C 1.957953 -1.391423 -0.057606 H 1.750589 0.133270 1.812138 O 2.834350 -0.758441 -0.864641 H 1.907714 2.363941 1.185650 H 1.128966 3.023632 -0.355462 H 2.356642 -1.980505 0.759543 H 1.105578 -1.787597 -0.591557 H 3.636735 -0.524172 -0.389248 O -1.009427 -0.358155 -1.031485 H -0.658340 1.647770 -1.421658 H 0.553652 0.444652 -1.908669 N -2.080237 -0.173722 -0.163772 O -2.203767 0.911599 0.324667 O -2.754209 -1.142822 -0.046400 Rotational constants (GHz): 1.7157000 0.8076700 0.7271400 Vibrational harmonic frequencies (cm-1): i329.9704 48.1108 58.9506 91.0809 108.6405 113.9341 145.9945 231.6176 249.3000 319.1692 331.3780 385.7486 403.4407 414.1872 487.2946 589.5837 684.9988 700.0354 719.3937 743.1984 815.9078 873.1493 921.8274 948.5828 964.0966 972.8752 1020.7573 1059.0645 1095.9794 1117.6927 1230.4507 1303.3299 1336.9087 1365.7347 1369.4324 1376.4676 1412.9519 1457.3165 1481.2226 1508.3039 1570.0993 1730.5479 1780.6988 2933.9116 3087.7501 3133.4338 3140.5099 3159.2413 3243.0784 3263.7875 3867.4309 Zero-point correction (Hartree): 0.139808 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95908443 Electronic state : 2-A Cartesian coordinates (Angs): C -0.172997 1.864197 -0.526830 C -0.323375 0.617608 -0.095411 C -1.353179 -0.294073 -0.690553 C 0.510546 0.022641 1.001675 O -1.372488 -1.504809 -0.433870 C -2.962497 0.420664 0.389350 H -1.800212 0.082735 -1.629639 O -4.022303 -0.376739 0.194929 H -0.789683 2.247693 -1.332584 H 0.573798 2.525988 -0.110963 H -2.560633 0.326371 1.389438 H -2.986345 1.416152 -0.044265 H -4.417422 -0.230209 -0.669705 O 1.538703 -0.839249 0.474728 H 0.958233 0.781886 1.635625 H -0.080041 -0.673755 1.593122 N 2.650517 -0.181571 -0.012003 O 2.719613 1.006522 0.148906 O 3.431188 -0.909735 -0.536741 Rotational constants (GHz): 2.6469800 0.5315500 0.4826000 Vibrational harmonic frequencies (cm-1): i347.7394 39.1726 45.5164 72.8280 97.9119 108.7211 151.8691 194.8623 235.9626 294.8463 328.1440 371.6227 404.5908 437.4967 563.0666 600.2594 680.1988 703.8694 727.2109 758.6729 822.1630 870.0296 931.8115 966.4674 985.3915 1000.0305 1013.8956 1069.3257 1073.7806 1105.8120 1254.5408 1294.1077 1334.0242 1356.9407 1373.7551 1379.7126 1421.5742 1450.6392 1477.3650 1497.7109 1564.9583 1733.7568 1756.8530 2923.9039 3107.8126 3118.4980 3153.5340 3177.4766 3242.6717 3251.7029 3863.9814 Zero-point correction (Hartree): 0.139859 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96544770 Electronic state : 2-A Cartesian coordinates (Angs): C -0.142382 1.925937 -0.486985 C -0.310985 0.679849 -0.058700 C -1.365553 -0.199295 -0.646569 C 0.526418 0.067577 1.025610 O -1.433049 -1.411204 -0.373147 C -3.010101 0.431355 0.401527 H -1.818550 0.185983 -1.575636 O -3.960431 -0.407386 -0.026046 H -0.767096 2.326651 -1.277506 H 0.623733 2.569903 -0.078166 H -2.580100 0.253771 1.383232 H -3.180860 1.459750 0.109500 H -3.642167 -1.316465 0.082217 O 1.508697 -0.839396 0.488269 H 1.016204 0.818369 1.638209 H -0.074094 -0.597362 1.642894 N 2.630034 -0.228574 -0.039155 O 2.741676 0.959084 0.097116 O 3.371645 -0.992737 -0.568685 Rotational constants (GHz): 2.6306800 0.5404200 0.4874900 Vibrational harmonic frequencies (cm-1): i348.8851 41.6860 48.2174 75.4820 106.1663 124.6963 149.1136 196.8460 228.6172 303.8217 342.7631 393.6596 436.5718 506.5340 557.3726 600.2826 673.8130 702.8562 725.3007 758.3285 822.0910 874.1148 931.2418 968.6111 984.5949 1005.9723 1014.1407 1053.8466 1074.7953 1130.6552 1258.4193 1295.6723 1337.9529 1355.8185 1378.3937 1383.9377 1421.5410 1452.4333 1476.1277 1507.9994 1565.8285 1732.0075 1758.8289 2965.8244 3105.2008 3117.2528 3157.8728 3175.9137 3236.0427 3254.2923 3753.0805 Zero-point correction (Hartree): 0.140159 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96391690 Electronic state : 2-A Cartesian coordinates (Angs): C 1.165254 2.274065 -0.487472 C 0.802915 1.054726 -0.110412 C 1.547805 0.318766 0.959605 C -0.375757 0.345027 -0.699072 O 1.072090 -0.703084 1.487834 C 2.990796 -0.589275 -0.165225 H 2.289490 0.935153 1.495727 O 2.351699 -1.566069 -0.825882 H 2.020385 2.764359 -0.036644 H 0.622351 2.820843 -1.246688 H 3.368632 0.182983 -0.822144 H 3.598101 -0.879289 0.685771 H 1.958462 -2.172485 -0.183139 O -1.436866 0.503051 0.263707 H -0.682711 0.783406 -1.646661 H -0.166843 -0.713871 -0.830057 N -2.559329 -0.246833 -0.013410 O -2.551187 -0.910888 -1.013304 O -3.420566 -0.124651 0.799290 Rotational constants (GHz): 1.8465800 0.6127100 0.5656600 Vibrational harmonic frequencies (cm-1): i365.8084 36.2059 48.2970 53.6511 94.7428 140.6479 159.0903 171.3348 221.5022 244.6900 333.1346 374.2490 426.9177 498.6433 560.8542 622.0329 659.4071 715.0207 733.0496 766.7644 821.5543 888.6034 955.8539 967.5506 980.9541 993.0065 1034.3868 1072.7636 1080.9402 1124.8902 1247.1168 1260.4250 1326.4446 1355.2005 1374.2222 1390.7500 1426.2474 1456.2343 1501.1712 1511.9070 1555.8779 1739.0048 1755.9460 2959.1534 3104.5408 3115.2959 3157.0466 3167.4304 3244.8908 3245.4459 3785.4794 Zero-point correction (Hartree): 0.140017 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95985812 Electronic state : 2-A Cartesian coordinates (Angs): C 1.273644 2.048336 -0.535726 C 0.822849 0.896588 -0.054147 C 1.464840 0.225237 1.124185 C -0.353294 0.177243 -0.639805 O 0.910551 -0.726626 1.689485 C 3.005730 -0.707735 0.073116 H 2.193855 0.852074 1.665988 O 2.561684 -1.147261 -1.118687 H 2.123519 2.545783 -0.081765 H 0.800539 2.540196 -1.375542 H 3.694454 0.131907 0.061652 H 3.192431 -1.512095 0.769311 H 2.491296 -0.411769 -1.737380 O -1.462547 0.503679 0.218150 H -0.573008 0.511577 -1.652552 H -0.191528 -0.898659 -0.623136 N -2.613800 -0.201064 -0.067920 O -2.583770 -0.956951 -0.999164 O -3.515614 0.053460 0.665607 Rotational constants (GHz): 1.9615400 0.5749200 0.5682100 Vibrational harmonic frequencies (cm-1): i348.5397 40.7052 48.2735 53.4185 72.7821 135.6670 150.8216 164.9844 246.6320 248.5390 331.3686 349.5074 403.5346 453.5636 562.6098 613.4656 660.9193 718.8817 738.3440 768.3689 820.7235 884.7391 954.9336 963.0762 979.3829 991.4102 1032.9897 1066.2461 1085.7138 1110.0083 1238.5236 1262.2832 1323.6296 1358.4219 1375.1054 1384.9444 1427.2667 1454.8314 1500.3433 1506.9906 1557.0848 1739.0087 1759.1606 2954.7868 3095.3407 3111.2061 3153.4776 3159.1769 3241.9093 3260.2448 3834.4264 Zero-point correction (Hartree): 0.139765 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96326430 Electronic state : 2-A Cartesian coordinates (Angs): C -1.277118 1.788230 -0.734706 C -0.758237 0.617967 -0.375217 C -1.366955 -0.677347 -0.809068 C 0.473536 0.506170 0.469851 O -0.777102 -1.751123 -0.639553 C -2.835502 -0.772068 0.692691 H -2.162444 -0.576320 -1.565775 O -3.666759 0.277013 0.591903 H -2.155431 1.832637 -1.368273 H -0.829444 2.726213 -0.432655 H -3.283848 -1.701288 0.373736 H -2.152007 -0.803547 1.534226 H -3.231143 1.078112 0.905757 O 1.546522 0.253244 -0.455666 H 0.680041 1.424587 1.016322 H 0.399504 -0.333804 1.158358 N 2.749698 -0.041811 0.153472 O 3.624327 -0.271241 -0.619362 O 2.782080 -0.024346 1.353015 Rotational constants (GHz): 2.3491500 0.5197400 0.4974300 Vibrational harmonic frequencies (cm-1): i303.8261 39.5622 52.7036 57.0598 117.0820 141.6654 149.1737 167.4261 247.3055 267.8060 332.9839 353.2955 409.5042 420.2599 557.5387 611.4035 656.9721 698.9019 743.8753 769.1612 820.7161 890.8333 943.7845 960.7742 982.9320 992.0261 1028.5618 1055.5580 1086.9579 1100.9586 1242.3324 1266.6729 1327.4871 1362.6701 1377.3846 1379.2127 1428.3642 1456.3155 1498.6508 1505.7629 1571.4225 1727.7786 1759.6613 2977.0069 3094.3378 3127.8953 3152.8766 3156.7854 3245.3836 3266.3625 3823.3536 Zero-point correction (Hartree): 0.139890 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hlttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96081027 Electronic state : 2-A Cartesian coordinates (Angs): C -1.244417 1.873295 -0.608876 C -0.732351 0.683971 -0.321192 C -1.368470 -0.577038 -0.806568 C 0.505841 0.513305 0.501466 O -0.792030 -1.670545 -0.714673 C -2.809907 -0.790890 0.667565 H -2.160423 -0.419860 -1.561318 O -3.696422 0.223267 0.637998 H -2.142398 1.960965 -1.207909 H -0.788774 2.790107 -0.259226 H -3.148165 -1.768668 0.347043 H -2.155200 -0.747263 1.526789 H -4.390609 0.051080 -0.004839 O 1.566051 0.268868 -0.443917 H 0.739012 1.406120 1.078072 H 0.422161 -0.348430 1.161418 N 2.766263 -0.074710 0.139840 O 2.812599 -0.104539 1.338995 O 3.629349 -0.294170 -0.650064 Rotational constants (GHz): 2.3763500 0.5129000 0.4908200 Vibrational harmonic frequencies (cm-1): i316.6179 39.5844 40.8634 56.8055 93.8626 131.3966 145.4576 159.9900 245.0073 266.9469 333.8934 362.8396 402.4691 424.1217 552.0100 612.1318 655.9482 700.4302 731.1600 765.2124 821.6441 894.0378 953.4813 965.5741 981.9523 989.9951 1030.4084 1077.0149 1083.2896 1095.5387 1234.4691 1266.1563 1327.6464 1354.3763 1371.5888 1377.8319 1428.9848 1456.7797 1497.9616 1502.4549 1563.8719 1741.1380 1755.7690 2938.0985 3096.5844 3134.2270 3154.8009 3165.2170 3251.7147 3260.0154 3868.4912 Zero-point correction (Hartree): 0.139791 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hltttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95850672 Electronic state : 2-A Cartesian coordinates (Angs): C -0.914723 2.315559 -0.125231 C -0.609350 1.024541 -0.102214 C -1.443010 0.005022 -0.815488 C 0.585319 0.489666 0.624761 O -1.051680 -1.158990 -0.963798 C -2.888389 -0.187833 0.657426 H -2.189004 0.435973 -1.508849 O -3.685808 -1.223902 0.364477 H -1.778805 2.672561 -0.674208 H -0.312167 3.054803 0.385301 H -2.247455 -0.393383 1.504411 H -3.300670 0.813545 0.575329 H -4.303992 -1.003787 -0.338793 O 1.592844 0.301001 -0.387448 H 0.954699 1.188137 1.373030 H 0.365392 -0.472818 1.083095 N 2.726907 -0.339104 0.067270 O 2.769646 -0.632513 1.230153 O 3.543070 -0.510975 -0.781602 Rotational constants (GHz): 2.1092300 0.5209600 0.4817000 Vibrational harmonic frequencies (cm-1): i346.6284 35.5173 48.2437 58.7377 86.4228 133.0071 145.6667 165.1931 234.2859 245.8846 313.8123 333.5475 394.4113 427.2251 557.1384 605.0966 657.4350 713.8120 741.9978 765.1955 821.0252 889.6205 960.3889 974.2367 982.3799 992.4076 1030.1730 1067.2012 1083.6979 1106.1184 1255.4268 1267.8075 1324.9143 1356.7030 1373.6732 1378.8913 1429.7017 1455.8340 1497.2901 1500.8336 1567.0524 1738.7351 1757.6045 2928.6068 3097.6836 3107.9563 3156.5812 3157.4769 3242.5585 3246.1242 3864.9937 Zero-point correction (Hartree): 0.139598 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.hltttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96499031 Electronic state : 2-A Cartesian coordinates (Angs): C -0.915407 2.358205 -0.188140 C -0.610958 1.068455 -0.109150 C -1.468107 0.026719 -0.748753 C 0.598715 0.566768 0.615834 O -1.103904 -1.159696 -0.822517 C -2.913708 -0.197323 0.697731 H -2.229932 0.419759 -1.442479 O -3.646699 -1.204316 0.211662 H -1.796703 2.687792 -0.726152 H -0.298726 3.119747 0.269961 H -2.216636 -0.416959 1.501268 H -3.448823 0.742753 0.740632 H -3.058990 -1.948932 0.013201 O 1.569305 0.285451 -0.410180 H 1.003078 1.310356 1.299745 H 0.379303 -0.354903 1.152017 N 2.701321 -0.353567 0.052368 O 2.770947 -0.574802 1.229943 O 3.487222 -0.599334 -0.806396 Rotational constants (GHz): 2.0872800 0.5332100 0.4860400 Vibrational harmonic frequencies (cm-1): i348.2826 35.6886 49.2704 58.4769 124.3900 124.9407 146.2968 165.5698 222.7830 247.8124 333.1872 356.0941 433.1139 501.7625 550.9374 604.5865 653.0765 708.3001 739.9113 764.4811 821.0052 893.7758 960.7918 970.9191 982.9498 996.5789 1029.6082 1050.9256 1084.3575 1128.8327 1259.5000 1267.3669 1328.1883 1354.4275 1377.1245 1384.0523 1428.8428 1456.6068 1498.7204 1508.7792 1567.4997 1737.5182 1758.4638 2969.0613 3096.1784 3106.5292 3154.0745 3159.9752 3237.5241 3249.0736 3752.6599 Zero-point correction (Hartree): 0.139863 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.lhmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96323869 Electronic state : 2-A Cartesian coordinates (Angs): C -0.510950 1.724080 0.307036 C -0.400868 0.449769 -0.044393 C -1.216297 -0.609839 0.630345 C 0.539101 -0.011765 -1.114502 O -1.904636 -0.368546 1.641704 C -2.750529 -0.768544 -0.693367 H -0.869203 -1.639598 0.436681 O -3.468922 0.343996 -0.511740 H -1.200338 2.010457 1.090075 H 0.089741 2.491356 -0.162385 H -2.311011 -0.823871 -1.681903 H -3.128210 -1.687838 -0.259003 H -3.722798 0.400974 0.420534 O 1.600533 -0.828628 -0.575213 H 0.060475 -0.708319 -1.803244 H 0.959121 0.817116 -1.676490 N 2.616522 -0.116424 0.045666 O 3.395390 -0.816470 0.609131 O 2.608113 1.076208 -0.063212 Rotational constants (GHz): 2.4329800 0.5465600 0.5365600 Vibrational harmonic frequencies (cm-1): i374.5175 37.9048 50.8686 76.3753 91.6378 116.1385 159.4019 200.2752 228.4981 316.1312 333.9247 421.3363 447.7888 505.7861 524.2562 617.4197 681.0681 696.8823 723.2496 764.4362 821.2485 874.1262 923.7499 948.9866 992.3215 1002.2225 1013.7055 1068.3769 1077.2940 1129.4443 1259.9929 1271.2010 1316.2029 1367.3335 1382.2577 1397.7022 1414.6733 1441.9867 1486.0519 1511.2735 1546.8677 1735.4597 1766.1509 2956.3338 3098.6339 3116.1950 3166.1451 3172.8053 3235.0589 3266.3293 3774.4171 Zero-point correction (Hartree): 0.140171 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.lhttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96295714 Electronic state : 2-A Cartesian coordinates (Angs): C -1.212111 1.576505 -1.192187 C -0.666818 0.654976 -0.409984 C -1.331628 0.235266 0.865005 C 0.621374 -0.021789 -0.753346 O -2.317496 0.845112 1.322911 C -2.328277 -1.414517 0.207764 H -0.688001 -0.353910 1.539980 O -3.334021 -0.929401 -0.526445 H -2.149332 2.036774 -0.909868 H -0.739539 1.890235 -2.113272 H -1.625526 -1.994509 -0.377759 H -2.558313 -1.762849 1.208791 H -3.854366 -0.323372 0.019961 O 1.575367 0.419344 0.238042 H 0.546830 -1.108569 -0.693821 H 0.973690 0.254729 -1.744328 N 2.816300 -0.177707 0.129289 O 3.586851 0.182264 0.961113 O 2.974951 -0.964472 -0.762900 Rotational constants (GHz): 2.2376300 0.5008600 0.4909300 Vibrational harmonic frequencies (cm-1): i371.2290 36.6770 52.1276 61.4683 104.8864 138.6083 146.7963 179.7546 217.3910 255.2150 329.1832 388.5640 434.1824 494.8053 523.5229 640.0769 641.0973 723.1048 739.0544 777.2764 822.2715 885.2644 954.3666 955.1560 1001.4566 1007.6850 1025.5405 1068.6176 1077.0161 1128.7454 1256.5369 1261.1083 1300.3188 1365.7008 1382.8302 1398.8752 1420.7491 1450.1988 1507.1422 1512.0471 1547.6249 1737.3431 1758.7359 2963.5520 3082.6174 3117.5155 3148.7362 3172.9410 3237.6807 3265.5823 3777.8095 Zero-point correction (Hartree): 0.140052 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.lhtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95696740 Electronic state : 2-A Cartesian coordinates (Angs): C -0.972605 2.208234 -0.665868 C -0.591770 1.002826 -0.264809 C -1.418029 0.223614 0.720301 C 0.663672 0.357454 -0.758011 O -2.329219 0.744004 1.367525 C -2.495252 -0.883403 -0.699494 H -0.936443 -0.702871 1.086006 O -3.222184 -1.811696 -0.058925 H -1.889214 2.635921 -0.280459 H -0.383622 2.788056 -1.363842 H -3.090505 -0.051549 -1.047735 H -1.689926 -1.233567 -1.338689 H -2.700921 -2.597795 0.127816 O 1.546425 0.293900 0.383292 H 0.495865 -0.660213 -1.113610 H 1.135248 0.934683 -1.550160 N 2.733876 -0.369018 0.139241 O 3.446247 -0.425086 1.089932 O 2.909517 -0.798858 -0.967666 Rotational constants (GHz): 1.7667800 0.5224100 0.4806700 Vibrational harmonic frequencies (cm-1): i365.5242 33.5124 46.4103 69.1865 75.1868 122.1347 145.6107 170.1377 225.6305 249.2280 321.3374 329.5116 392.1099 425.1817 524.4450 621.0007 645.5995 714.2548 745.2664 778.0760 822.0701 882.8440 952.0575 956.6290 995.4697 1010.1938 1024.2507 1053.3641 1071.8154 1102.1487 1253.1855 1255.5937 1298.1341 1365.8572 1375.2234 1390.5878 1420.8322 1448.7195 1497.9926 1508.5750 1578.0241 1739.8120 1759.1510 2927.7987 3082.5909 3110.4014 3146.1848 3168.9536 3254.1612 3261.7484 3869.4727 Zero-point correction (Hartree): 0.139464 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.llpmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96454762 Electronic state : 2-A Cartesian coordinates (Angs): C 0.208084 2.023662 0.374642 C 0.418609 0.729918 0.163897 C 1.380605 -0.039345 1.015566 C -0.289392 -0.047795 -0.906070 O 1.391749 -1.285325 1.015389 C 3.102608 0.255358 -0.021649 H 1.751693 0.523384 1.889541 O 2.992536 -0.525503 -1.108470 H 0.738381 2.549662 1.160669 H -0.502640 2.586938 -0.213891 H 3.112944 1.309907 -0.263458 H 3.753988 -0.091907 0.773634 H 2.889945 -1.443056 -0.820062 O -1.332009 -0.880265 -0.360256 H -0.701753 0.600567 -1.673171 H 0.379748 -0.779814 -1.350770 N -2.504747 -0.216171 -0.062579 O -2.595599 0.938790 -0.378324 O -3.308197 -0.906857 0.478817 Rotational constants (GHz): 2.2443900 0.6084300 0.5631400 Vibrational harmonic frequencies (cm-1): i371.3450 38.9874 50.6353 77.1516 95.7755 115.7428 173.6791 193.5039 223.4563 303.9426 350.6070 391.2381 438.5774 500.7658 566.7415 614.6740 686.7803 705.0172 717.7888 759.7459 822.5439 871.6669 931.3456 954.7560 980.0476 1001.0768 1016.1197 1073.9682 1077.7898 1129.5388 1246.6570 1287.9324 1336.5443 1356.4847 1373.7894 1394.0457 1418.4057 1451.0813 1478.4213 1512.6818 1552.7880 1734.3293 1756.4412 2954.5327 3114.9150 3126.6788 3157.2186 3183.5221 3244.8933 3253.2663 3784.2871 Zero-point correction (Hartree): 0.140295 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.llptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96121320 Electronic state : 2-A Cartesian coordinates (Angs): C -0.519835 1.618360 -0.544694 C -0.453780 0.372611 -0.091398 C -1.317912 -0.703381 -0.663705 C 0.472110 -0.051489 1.009862 O -1.132694 -1.899813 -0.392960 C -3.043974 -0.347164 0.412042 H -1.836855 -0.413076 -1.595825 O -3.554350 0.869174 0.136274 H -1.203802 1.879368 -1.343406 H 0.104777 2.404100 -0.142889 H -3.581135 -1.215110 0.049272 H -2.621746 -0.404285 1.405746 H -4.097413 0.839581 -0.656817 O 1.621733 -0.755477 0.497342 H 0.798072 0.787298 1.617221 H 0.005336 -0.814646 1.629208 N 2.609960 0.055202 -0.022376 O 3.493124 -0.555234 -0.535592 O 2.490112 1.243441 0.102622 Rotational constants (GHz): 2.4165200 0.5724000 0.5060900 Vibrational harmonic frequencies (cm-1): i317.3718 41.6069 45.6898 76.2315 84.9045 119.9528 144.3596 196.7190 253.2479 321.9561 349.3844 375.5043 421.8773 432.7295 557.9398 606.6222 675.1250 702.9335 716.2497 755.3968 822.7060 874.6868 932.5354 953.3644 978.5564 1000.7886 1014.5516 1071.5785 1083.0204 1096.9082 1233.9393 1295.4973 1336.4774 1354.9616 1373.0732 1379.2312 1420.2384 1451.7586 1478.6789 1500.2204 1561.2017 1735.1198 1755.7691 2937.0026 3116.6919 3133.6876 3164.1569 3176.6044 3255.6414 3258.7451 3867.9417 Zero-point correction (Hartree): 0.140093 TS.isoprene5NO3-4-OH-3-oxy.NMACR+CH2OH.llptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96379399 Electronic state : 2-A Cartesian coordinates (Angs): C 0.538755 -1.564201 -0.625038 C 0.479136 -0.329850 -0.131837 C 1.328406 0.770081 -0.687145 C -0.437175 0.061589 0.991894 O 1.142683 1.950972 -0.366394 C 3.064278 0.320470 0.396484 H 1.855873 0.510064 -1.620105 O 3.501801 -0.907772 0.076757 H 1.198271 -1.792771 -1.454936 H -0.085014 -2.360233 -0.241553 H 3.681432 1.109141 -0.007943 H 2.639762 0.469557 1.383541 H 2.926622 -1.577038 0.466306 O -1.603315 0.751674 0.503703 H -0.740824 -0.790891 1.592112 H 0.027985 0.824355 1.612844 N -2.591047 -0.070225 -0.004085 O -3.493041 0.531579 -0.491688 O -2.449025 -1.257595 0.106646 Rotational constants (GHz): 2.3714100 0.5833600 0.5125400 Vibrational harmonic frequencies (cm-1): i307.1539 43.2208 52.4164 84.0127 98.4067 124.1392 162.7752 204.5007 253.6226 321.3628 340.9157 375.8120 429.4915 433.8744 564.5100 605.8702 675.1743 702.2205 718.0432 766.8050 822.0738 871.7707 930.9003 943.0630 977.1448 1003.5379 1012.9652 1057.5698 1074.8142 1102.2729 1242.1797 1294.9257 1336.5780 1362.2356 1378.5225 1379.3093 1420.3937 1451.8610 1478.3014 1505.4510 1569.3249 1723.7365 1759.0635 2973.5874 3116.0562 3124.7150 3154.7810 3175.1303 3249.5583 3263.4462 3818.1298 Zero-point correction (Hartree): 0.140177 ################################################################################# anti-1-NO3-isoprene-2,3-epoxide-4-OH-5-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-OH-5-yl.mtptppt 6.563e+42 0.00 0.00 6.563e+42 14.9 isoprene1NO3-23epoxy-4-OH-5-yl.mtpttmm 1.392e+43 0.71 0.71 4.188e+42 9.52 isoprene1NO3-23epoxy-4-OH-5-yl.mtptmpm 1.153e+43 0.87 0.87 2.643e+42 6.01 isoprene1NO3-23epoxy-4-OH-5-yl.mtttppm 1.258e+43 0.94 0.94 2.552e+42 5.8 isoprene1NO3-23epoxy-4-OH-5-yl.mptttmm 2.150e+43 1.35 1.35 2.204e+42 5.01 isoprene1NO3-23epoxy-4-OH-5-yl.mttttmm 2.191e+43 1.39 1.39 2.102e+42 4.78 isoprene1NO3-23epoxy-4-OH-5-yl.mmptppc 4.613e+42 0.62 0.62 1.627e+42 3.7 isoprene1NO3-23epoxy-4-OH-5-yl.mpttppc 9.516e+42 1.05 1.05 1.618e+42 3.68 isoprene1NO3-23epoxy-4-OH-5-yl.mmpttmh 1.367e+43 1.30 1.30 1.535e+42 3.49 isoprene1NO3-23epoxy-4-OH-5-yl.mmmtpph 8.451e+42 1.05 1.05 1.445e+42 3.28 isoprene1NO3-23epoxy-4-OH-5-yl.mmmttmh 1.524e+43 1.49 1.49 1.223e+42 2.78 isoprene1NO3-23epoxy-4-OH-5-yl.mtpttth 2.068e+43 1.80 1.80 9.830e+41 2.23 isoprene1NO3-23epoxy-4-OH-5-yl.mmttppc 1.149e+43 1.52 1.52 8.855e+41 2.01 isoprene1NO3-23epoxy-4-OH-5-yl.mpttmph 1.472e+43 1.67 1.67 8.818e+41 2 isoprene1NO3-23epoxy-4-OH-5-yl.mppttmm 1.382e+43 1.65 1.65 8.452e+41 1.92 isoprene1NO3-23epoxy-4-OH-5-yl.mtmmpmm 1.196e+43 1.59 1.59 8.092e+41 1.84 isoprene1NO3-23epoxy-4-OH-5-yl.mtmtppc 1.197e+43 1.60 1.60 8.089e+41 1.84 isoprene1NO3-23epoxy-4-OH-5-yl.mtptmth 2.834e+43 2.13 2.13 7.708e+41 1.75 isoprene1NO3-23epoxy-4-OH-5-yl.mpttmth 3.407e+43 2.25 2.25 7.645e+41 1.74 isoprene1NO3-23epoxy-4-OH-5-yl.mtptmmc 1.311e+43 1.70 1.70 7.408e+41 1.68 isoprene1NO3-23epoxy-4-OH-5-yl.mtpttph 2.103e+43 2.00 2.00 7.127e+41 1.62 isoprene1NO3-23epoxy-4-OH-5-yl.mtttmth 5.046e+43 2.65 2.65 5.753e+41 1.31 isoprene1NO3-23epoxy-4-OH-5-yl.mpptppm 9.756e+42 1.76 1.76 5.021e+41 1.14 isoprene1NO3-23epoxy-4-OH-5-yl.mttttth 3.031e+43 2.48 2.48 4.633e+41 1.05 isoprene1NO3-23epoxy-4-OH-5-yl.mpptmph 1.296e+43 1.98 1.98 4.558e+41 1.04 isoprene1NO3-23epoxy-4-OH-5-yl.mpmttmh 1.152e+43 1.96 1.96 4.208e+41 0.956 isoprene1NO3-23epoxy-4-OH-5-yl.mmtttmh 1.837e+43 2.25 2.25 4.124e+41 0.937 isoprene1NO3-23epoxy-4-OH-5-yl.mttmmmp 6.030e+43 2.96 2.96 4.083e+41 0.928 isoprene1NO3-23epoxy-4-OH-5-yl.mmptmph 8.982e+42 1.84 1.84 3.992e+41 0.907 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtppc 6.561e+42 1.70 1.70 3.723e+41 0.846 isoprene1NO3-23epoxy-4-OH-5-yl.mpttttm 2.670e+43 2.58 2.58 3.422e+41 0.777 isoprene1NO3-23epoxy-4-OH-5-yl.mmptmtm 1.639e+43 2.33 2.33 3.189e+41 0.725 isoprene1NO3-23epoxy-4-OH-5-yl.mpttmmh 3.187e+43 2.74 2.74 3.139e+41 0.713 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtmpm 1.154e+43 2.26 2.26 2.542e+41 0.578 isoprene1NO3-23epoxy-4-OH-5-yl.mttttph 3.420e+43 2.92 2.92 2.466e+41 0.56 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtmtm 2.671e+43 2.78 2.78 2.444e+41 0.555 isoprene1NO3-23epoxy-4-OH-5-yl.mpptmtm 2.078e+43 2.70 2.70 2.164e+41 0.492 isoprene1NO3-23epoxy-4-OH-5-yl.mmmpttp 1.985e+43 2.69 2.69 2.098e+41 0.477 isoprene1NO3-23epoxy-4-OH-5-yl.mmttmtm 3.783e+43 3.22 3.22 1.648e+41 0.374 isoprene1NO3-23epoxy-4-OH-5-yl.mtmtmth 2.752e+43 3.03 3.03 1.639e+41 0.372 isoprene1NO3-23epoxy-4-OH-5-yl.mmmttpm 1.891e+43 2.86 2.86 1.520e+41 0.345 isoprene1NO3-23epoxy-4-OH-5-yl.mmttmpm 1.481e+43 2.73 2.73 1.472e+41 0.334 isoprene1NO3-23epoxy-4-OH-5-yl.mmttmmm 3.731e+43 3.34 3.34 1.318e+41 0.299 isoprene1NO3-23epoxy-4-OH-5-yl.mtptpth 1.396e+43 2.76 2.76 1.314e+41 0.299 isoprene1NO3-23epoxy-4-OH-5-yl.mmmtmmm 1.560e+43 2.86 2.86 1.254e+41 0.285 isoprene1NO3-23epoxy-4-OH-5-yl.mptttpm 2.633e+43 3.19 3.19 1.198e+41 0.272 isoprene1NO3-23epoxy-4-OH-5-yl.mmpttth 1.295e+43 2.84 2.84 1.076e+41 0.244 isoprene1NO3-23epoxy-4-OH-5-yl.mmpttph 1.432e+43 2.96 2.96 9.671e+40 0.22 isoprene1NO3-23epoxy-4-OH-5-yl.mmptpth 2.211e+43 3.25 3.25 9.095e+40 0.207 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtmmm 2.399e+43 3.37 3.37 8.059e+40 0.183 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtttm 1.684e+43 3.26 3.26 6.808e+40 0.155 isoprene1NO3-23epoxy-4-OH-5-yl.mmtttth 2.541e+43 3.55 3.55 6.366e+40 0.145 isoprene1NO3-23epoxy-4-OH-5-yl.mppttpm 2.167e+43 3.54 3.54 5.519e+40 0.125 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtppt 6.623e+42 2.87 2.87 5.239e+40 0.119 isoprene1NO3-23epoxy-4-OH-5-yl.mttpptt 2.503e+43 3.71 3.71 4.757e+40 0.108 isoprene1NO3-23epoxy-4-OH-5-yl.mmtttph 2.183e+43 3.78 3.78 3.719e+40 0.0845 isoprene1NO3-23epoxy-4-OH-5-yl.mmmtptm 1.784e+43 3.67 3.67 3.602e+40 0.0818 isoprene1NO3-23epoxy-4-OH-5-yl.mpttptc 1.922e+43 4.03 4.03 2.136e+40 0.0485 isoprene1NO3-23epoxy-4-OH-5-yl.mpmttph 1.426e+43 3.94 3.94 1.834e+40 0.0417 isoprene1NO3-23epoxy-4-OH-5-yl.mpmmtpl 1.403e+43 3.95 3.95 1.784e+40 0.0405 isoprene1NO3-23epoxy-4-OH-5-yl.mmttpth 1.714e+43 4.40 4.40 1.008e+40 0.0229 isoprene1NO3-23epoxy-4-OH-5-yl.mpptpth 1.456e+43 4.66 4.66 5.613e+39 0.0128 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtptc 4.845e+43 5.52 5.52 4.367e+39 0.00992 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtptm 1.189e+43 4.75 4.75 3.901e+39 0.00886 Total 4.401e+43 100 isoprene1NO3-23epoxy-4-OH-5-yl.mmmpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97337550 Electronic state : 2-A Cartesian coordinates (Angs): C -2.176174 -0.735743 0.507726 C -1.028828 -0.217393 -0.304508 C -0.457925 1.133594 -0.064292 O -1.265928 0.843826 -1.205248 C -1.036538 2.042438 0.919362 C 1.001503 1.402156 -0.377233 O 1.727258 0.254890 -0.824755 N 2.034238 -0.643422 0.185337 O 1.719305 -0.350173 1.305064 O 2.586911 -1.619038 -0.209971 O -2.714727 -1.843437 -0.186735 H -1.799224 -1.029446 1.493730 H -2.918351 0.055366 0.635590 H -0.378544 -0.994103 -0.697248 H -3.438829 -2.216942 0.319421 H -0.419448 2.476005 1.689815 H -2.091875 2.257152 0.897006 H 1.067444 2.075945 -1.229133 H 1.504388 1.841114 0.480297 Rotational constants (GHz): 1.5503700 0.8151500 0.6556900 Vibrational harmonic frequencies (cm-1): 33.6220 55.2314 74.4335 98.0517 153.0288 188.8780 206.3374 243.3140 267.8919 327.8399 366.7157 414.6911 448.1809 500.4634 522.8489 562.4371 667.9415 723.2958 770.7918 823.1343 840.7619 921.5468 930.7356 941.6024 1039.6791 1076.2665 1096.2433 1103.6318 1115.9417 1153.7296 1245.0783 1266.6525 1280.0029 1317.1769 1327.2545 1381.9938 1421.9591 1436.1617 1463.6443 1480.7585 1505.2535 1507.5039 1763.0103 3030.5832 3087.7787 3112.9090 3149.8778 3169.4611 3193.9451 3305.1649 3896.2129 Zero-point correction (Hartree): 0.141273 isoprene1NO3-23epoxy-4-OH-5-yl.mmmtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97336032 Electronic state : 2-A Cartesian coordinates (Angs): C 2.128528 1.088330 -0.540745 C 0.946653 0.184063 -0.775703 C 0.709976 -0.999083 0.090442 O 1.184018 -1.123099 -1.253458 C 1.645162 -1.372176 1.144288 C -0.699992 -1.507494 0.309790 O -1.700249 -0.795646 -0.425053 N -2.023035 0.440907 0.106121 O -1.493197 0.764307 1.132642 O -2.806767 1.043011 -0.556684 O 1.940964 1.896096 0.603086 H 3.016694 0.487503 -0.359842 H 2.309401 1.697131 -1.431547 H 0.079585 0.660439 -1.228360 H 1.112397 2.377698 0.529803 H 1.297492 -1.502614 2.156225 H 2.699984 -1.425918 0.934940 H -0.786704 -2.517975 -0.084681 H -0.947711 -1.501815 1.367918 Rotational constants (GHz): 1.6070900 0.8691900 0.7220400 Vibrational harmonic frequencies (cm-1): 40.5933 58.1961 72.7732 85.9973 145.9222 178.3132 227.7045 248.4930 274.7272 356.2814 371.4715 413.5814 449.1753 476.8897 537.9185 588.0170 667.2804 723.1137 749.1561 812.6050 824.1633 929.3061 935.7505 969.7416 1034.7048 1050.1239 1077.9261 1104.4930 1140.0153 1158.8349 1217.7677 1271.8063 1318.9167 1331.2986 1361.9220 1382.3756 1406.5552 1435.3307 1465.6976 1477.5266 1486.6674 1520.7696 1758.3060 3050.3267 3114.5221 3124.2453 3147.2186 3171.3944 3198.0356 3308.9503 3865.3638 Zero-point correction (Hartree): 0.141516 isoprene1NO3-23epoxy-4-OH-5-yl.mmmtpph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97667376 Electronic state : 2-A Cartesian coordinates (Angs): C -1.991161 -1.401125 0.262277 C -0.846828 -0.607433 -0.334322 C -0.602275 0.826101 -0.037467 O -1.205391 0.382662 -1.275308 C -1.436862 1.582008 0.884283 C 0.779451 1.414649 -0.236800 O 1.739467 0.491785 -0.755171 N 2.246423 -0.389212 0.188624 O 1.878911 -0.263313 1.322484 O 3.002025 -1.182382 -0.274901 O -3.223780 -0.731560 0.175174 H -2.038808 -2.366431 -0.251841 H -1.789303 -1.593960 1.316665 H 0.006704 -1.211138 -0.629337 H -3.255014 -0.292796 -0.682301 H -2.488237 1.368733 0.966597 H -0.988516 2.331388 1.516949 H 0.735662 2.177783 -1.011669 H 1.148757 1.848175 0.688527 Rotational constants (GHz): 2.0989700 0.7084100 0.6441400 Vibrational harmonic frequencies (cm-1): 37.3769 68.3360 85.0260 108.6870 171.9197 186.2298 217.0909 248.5993 309.8881 376.3935 391.4660 415.7556 459.4964 523.6662 558.4863 663.8650 687.8783 719.7858 743.5161 783.6552 822.9230 926.1031 929.8723 943.1070 991.8626 1044.4544 1072.8555 1107.1675 1144.1971 1169.2150 1245.5512 1276.2449 1315.3068 1324.0968 1366.6697 1382.9893 1431.5526 1443.3269 1467.8870 1472.3631 1478.5282 1514.9058 1763.3031 3039.0662 3105.7058 3111.8760 3144.1608 3169.8196 3197.6578 3313.7643 3832.4248 Zero-point correction (Hartree): 0.141944 isoprene1NO3-23epoxy-4-OH-5-yl.mmmtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97183544 Electronic state : 2-A Cartesian coordinates (Angs): C -1.940993 -1.445360 -0.019693 C -0.844699 -0.536081 -0.497370 C -0.610820 0.867957 -0.063498 O -1.158119 0.538121 -1.348224 C -1.479317 1.593720 0.852995 C 0.792294 1.441295 -0.130379 O 1.772394 0.548065 -0.667497 N 2.205879 -0.420244 0.222355 O 1.777069 -0.383648 1.341207 O 2.972015 -1.190574 -0.264110 O -3.083751 -0.725867 0.380526 H -2.178524 -2.125149 -0.845123 H -1.534005 -2.043523 0.803089 H 0.027332 -1.105062 -0.813792 H -3.813584 -1.337488 0.492436 H -1.049174 2.136057 1.679881 H -2.545779 1.542023 0.732595 H 0.804627 2.266099 -0.840460 H 1.112299 1.790792 0.847339 Rotational constants (GHz): 1.9947100 0.7274600 0.6542500 Vibrational harmonic frequencies (cm-1): 38.3254 69.4155 75.5686 92.0117 137.9671 162.5765 199.6241 235.7625 250.9167 305.4197 378.7316 386.9447 455.4508 516.8544 541.7200 661.0787 669.5355 719.4910 753.3566 801.4108 824.0118 926.7623 930.9977 940.5713 999.4637 1043.7140 1088.9753 1105.8222 1155.9502 1177.0402 1233.1092 1269.7950 1301.6147 1324.4712 1333.8157 1383.8397 1431.2651 1460.1289 1467.3826 1478.2275 1495.1484 1512.4618 1759.9440 3023.6048 3057.9725 3113.4624 3125.5793 3171.5907 3202.5467 3327.4543 3902.3620 Zero-point correction (Hartree): 0.141295 isoprene1NO3-23epoxy-4-OH-5-yl.mmmttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97571281 Electronic state : 2-A Cartesian coordinates (Angs): C -2.165744 -0.813840 0.643635 C -0.991081 -0.320888 -0.148699 C -0.488191 1.076659 -0.067810 O -1.280979 0.624467 -1.166382 C -1.100596 2.080728 0.795883 C 0.954962 1.379231 -0.422915 O 1.703268 0.243150 -0.857039 N 2.114958 -0.590773 0.173566 O 1.855192 -0.258092 1.295609 O 2.687871 -1.558023 -0.212545 O -2.930018 -1.721246 -0.122566 H -1.813218 -1.360234 1.517759 H -2.773280 0.027441 0.984129 H -0.301903 -1.097731 -0.467468 H -3.233740 -1.266996 -0.913928 H -2.161499 2.259278 0.747376 H -0.499537 2.629234 1.503237 H 0.977692 2.032279 -1.293306 H 1.462012 1.858754 0.410056 Rotational constants (GHz): 1.6451900 0.7718500 0.6392000 Vibrational harmonic frequencies (cm-1): 40.0975 52.4919 72.8103 98.1991 148.9271 192.9416 207.3559 269.6449 312.8462 360.6962 373.0931 413.6410 441.8364 514.4683 533.9821 569.6084 670.0030 720.1723 773.1802 821.7989 832.5692 909.3113 926.4716 938.8405 1036.5822 1053.2767 1098.2219 1108.3626 1130.8769 1150.6247 1228.7631 1267.1154 1315.8266 1326.1930 1367.7408 1381.6042 1412.1692 1434.4937 1464.5507 1477.0613 1486.9633 1501.6955 1765.7801 3069.5982 3113.5074 3125.9314 3151.2550 3170.0378 3195.3606 3306.9738 3862.2159 Zero-point correction (Hartree): 0.141697 isoprene1NO3-23epoxy-4-OH-5-yl.mmmttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97320136 Electronic state : 2-A Cartesian coordinates (Angs): C -2.177205 -0.749221 0.532249 C -1.018909 -0.233744 -0.274302 C -0.464423 1.131799 -0.068855 O -1.253399 0.795714 -1.210173 C -1.065275 2.067170 0.875363 C 0.995289 1.409188 -0.371530 O 1.726542 0.266000 -0.822275 N 2.041401 -0.632662 0.183835 O 1.746999 -0.336954 1.308057 O 2.577828 -1.615138 -0.219371 O -2.862152 -1.791803 -0.129698 H -1.810358 -1.068573 1.513632 H -2.902638 0.047182 0.681782 H -0.342132 -1.004400 -0.639108 H -2.307564 -2.575073 -0.155755 H -0.462550 2.535930 1.636512 H -2.122963 2.266784 0.834388 H 1.063362 2.087894 -1.219386 H 1.491626 1.845194 0.491211 Rotational constants (GHz): 1.5587800 0.8066600 0.6496700 Vibrational harmonic frequencies (cm-1): 37.1359 52.5655 72.0550 98.9723 149.0900 188.6104 199.4212 265.2072 281.3801 324.0225 367.5421 416.0582 444.9791 506.6371 525.2147 562.9208 669.5681 721.7720 769.6434 823.8552 844.6380 912.8880 930.2441 940.1284 1038.2495 1047.1825 1093.2678 1098.8061 1124.3093 1146.4462 1223.1081 1268.5630 1318.8091 1327.0222 1376.6417 1384.2452 1405.0085 1433.8120 1463.5623 1480.4592 1488.8208 1493.5867 1760.8914 3040.7531 3113.2898 3118.6838 3146.2034 3170.2847 3194.9095 3306.3160 3880.9068 Zero-point correction (Hartree): 0.141357 isoprene1NO3-23epoxy-4-OH-5-yl.mmptmph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97529734 Electronic state : 2-A Cartesian coordinates (Angs): C -2.553837 -0.928067 -0.433973 C -1.114162 -0.672490 -0.072619 C -0.573436 0.710831 -0.035746 O -0.261946 -0.196796 -1.096188 C -1.398496 1.866142 -0.357493 C 0.586778 1.001992 0.899992 O 1.432583 -0.130820 1.039360 N 2.351801 -0.295243 -0.005734 O 2.854505 -1.370983 0.000940 O 2.543525 0.634865 -0.727946 O -3.400753 -0.691319 0.671323 H -2.826320 -0.320108 -1.299721 H -2.688753 -1.973671 -0.706345 H -0.651987 -1.390584 0.598183 H -3.351530 0.242777 0.895819 H -1.249114 2.800884 0.160775 H -2.099704 1.827113 -1.174516 H 1.158270 1.861089 0.556376 H 0.222132 1.189172 1.908699 Rotational constants (GHz): 2.3124900 0.6623500 0.6068500 Vibrational harmonic frequencies (cm-1): 41.5032 62.9037 87.1319 104.7331 131.1329 208.5599 225.0156 285.0484 346.2273 360.4126 377.4734 421.3639 457.8884 478.5220 541.4165 580.5631 678.1434 692.3272 749.4725 799.9272 817.8244 909.4678 929.6563 954.3094 1044.4079 1060.0670 1098.4419 1110.1204 1120.2836 1154.9259 1221.0450 1273.9827 1308.8144 1326.9775 1358.2969 1384.3382 1412.1754 1433.7225 1471.9026 1484.7433 1491.5499 1522.5181 1784.1549 3067.7575 3107.6950 3126.1810 3154.4973 3160.6055 3188.8046 3297.8539 3853.2601 Zero-point correction (Hartree): 0.141839 isoprene1NO3-23epoxy-4-OH-5-yl.mmptmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97414405 Electronic state : 2-A Cartesian coordinates (Angs): C -2.566385 -0.816546 -0.487387 C -1.136982 -0.589309 -0.092018 C -0.548563 0.767947 -0.004597 O -0.265022 -0.117653 -1.098413 C -1.307221 1.973459 -0.291300 C 0.616859 0.971835 0.947130 O 1.424700 -0.195029 1.033901 N 2.334613 -0.344333 -0.018574 O 2.559869 0.609747 -0.698948 O 2.799695 -1.436851 -0.063004 O -3.334620 -0.731509 0.697794 H -2.871172 -0.070444 -1.224298 H -2.653766 -1.804792 -0.948418 H -0.709235 -1.348547 0.556293 H -4.224281 -1.045817 0.526136 H -1.099151 2.883525 0.249221 H -2.078389 1.976751 -1.042248 H 1.219085 1.827072 0.649782 H 0.251385 1.118620 1.961945 Rotational constants (GHz): 2.2404600 0.6680000 0.6075000 Vibrational harmonic frequencies (cm-1): 38.3122 63.6252 66.3338 103.1950 127.8108 178.3699 224.4711 244.2048 297.6392 351.9216 372.2630 415.8969 446.6513 482.9475 531.0405 571.3090 678.6974 693.7129 750.0526 791.3517 818.5338 912.6209 929.7328 975.4080 1047.6762 1055.6078 1109.5819 1115.1589 1134.8962 1149.7270 1246.8129 1258.9193 1277.0067 1308.8235 1332.9045 1385.3809 1420.7740 1440.5130 1475.2534 1491.1178 1506.4483 1534.4539 1781.0237 3045.2037 3089.4957 3109.1302 3150.4405 3162.0310 3196.4889 3305.7989 3899.3785 Zero-point correction (Hartree): 0.141465 isoprene1NO3-23epoxy-4-OH-5-yl.mmptppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97757113 Electronic state : 2-A Cartesian coordinates (Angs): C -2.552471 -0.983925 0.538173 C -1.097284 -0.571211 0.577239 C -0.596092 0.757252 0.162330 O -0.475182 -0.411123 -0.684762 C -1.467167 1.841285 -0.261260 C 0.736521 1.220389 0.723623 O 1.613236 0.126259 0.959492 N 2.290586 -0.327312 -0.178821 O 2.790923 -1.391886 -0.012419 O 2.320263 0.390686 -1.131174 O -3.204782 -0.582971 -0.640456 H -2.598601 -2.071715 0.654886 H -3.083552 -0.537195 1.379719 H -0.492403 -1.109034 1.302608 H -2.595569 -0.730895 -1.372670 H -2.453542 1.639422 -0.641167 H -1.109178 2.858298 -0.206224 H 1.205041 1.945179 0.061743 H 0.597001 1.666671 1.706768 Rotational constants (GHz): 2.2764000 0.6935000 0.6293800 Vibrational harmonic frequencies (cm-1): 52.9223 59.8986 100.1244 116.0456 181.5197 208.8383 248.9811 253.5538 319.5276 377.5618 401.5246 420.8936 430.4494 539.9196 578.1009 675.3515 686.4725 696.8705 735.1155 776.4161 817.7463 910.6713 926.8131 947.4939 989.4160 1044.1460 1078.7486 1115.0120 1146.8027 1168.8664 1244.4021 1277.9426 1306.1273 1332.4736 1369.0764 1385.0284 1427.3867 1442.6654 1473.0359 1481.9954 1487.4446 1515.6314 1782.0072 3036.4620 3102.7454 3107.4919 3139.3978 3160.0851 3187.1902 3306.0375 3829.7462 Zero-point correction (Hartree): 0.142158 isoprene1NO3-23epoxy-4-OH-5-yl.mmptpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97230113 Electronic state : 2-A Cartesian coordinates (Angs): C -2.492557 -1.127151 0.388429 C -1.070926 -0.641707 0.424378 C -0.583776 0.732469 0.148593 O -0.428238 -0.343567 -0.793784 C -1.433563 1.853581 -0.217762 C 0.722566 1.150449 0.804461 O 1.599252 0.043438 0.977058 N 2.317011 -0.308595 -0.171288 O 2.804644 -1.389373 -0.086053 O 2.390568 0.494733 -1.049892 O -3.306107 -0.336332 -0.448039 H -2.466390 -2.163982 0.038475 H -2.870655 -1.131412 1.416496 H -0.460148 -1.227920 1.108779 H -4.047308 -0.860517 -0.754585 H -1.122952 2.855016 0.039337 H -2.337030 1.692384 -0.776224 H 1.211408 1.931559 0.226954 H 0.542584 1.507992 1.816865 Rotational constants (GHz): 2.3408500 0.6824900 0.6146000 Vibrational harmonic frequencies (cm-1): 49.3506 56.8480 74.5523 92.8582 110.2389 145.7107 194.8924 223.7491 249.6445 320.3768 370.6597 403.7682 422.3208 531.4272 536.1539 663.3769 686.5203 689.9379 745.8298 784.7588 818.6632 909.6018 923.8800 944.0685 989.7166 1051.8502 1094.1394 1113.3925 1142.7359 1174.3679 1248.4714 1273.8480 1306.3789 1310.8606 1343.5177 1384.8263 1425.9563 1458.7064 1470.8356 1488.3030 1500.6445 1510.4315 1779.6150 3028.5106 3063.8321 3107.5066 3119.9716 3160.2735 3193.8562 3328.3871 3910.8230 Zero-point correction (Hartree): 0.141089 isoprene1NO3-23epoxy-4-OH-5-yl.mmpttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97591245 Electronic state : 2-A Cartesian coordinates (Angs): C -2.720120 -0.338116 0.282052 C -1.230884 -0.213071 0.409372 C -0.475748 1.013150 0.048948 O -0.516332 -0.123853 -0.816854 C -1.117467 2.234505 -0.415983 C 0.870262 1.237543 0.717900 O 1.522683 0.006618 0.995478 N 2.199143 -0.547541 -0.099885 O 2.415417 0.160543 -1.035382 O 2.503462 -1.680461 0.084404 O -3.074672 -1.644452 -0.120314 H -3.188019 -0.174030 1.252302 H -3.106021 0.407239 -0.416644 H -0.769710 -0.884705 1.128036 H -2.651475 -1.826263 -0.964635 H -1.942314 2.194297 -1.106601 H -0.737128 3.195632 -0.106529 H 1.505341 1.872825 0.105063 H 0.734600 1.696568 1.695815 Rotational constants (GHz): 1.8378200 0.7374200 0.6064800 Vibrational harmonic frequencies (cm-1): 47.1063 58.5303 66.3926 108.4461 138.3169 174.6643 198.0090 275.5560 323.4966 354.5971 375.4324 413.0423 433.7556 508.6476 526.6596 576.2929 681.4961 691.5259 754.3754 813.7361 836.7453 898.9126 917.2460 933.8536 1045.5731 1061.3443 1097.8360 1111.4846 1133.0143 1145.0895 1229.3018 1270.6443 1309.7561 1330.1936 1368.9089 1384.2189 1411.2734 1432.8519 1472.3996 1489.6546 1492.8122 1501.7158 1783.8894 3068.7019 3107.6560 3123.2533 3150.8284 3161.0454 3191.5738 3302.9710 3861.6284 Zero-point correction (Hartree): 0.141580 isoprene1NO3-23epoxy-4-OH-5-yl.mmpttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97290801 Electronic state : 2-A Cartesian coordinates (Angs): C -2.716084 -0.311700 0.176211 C -1.220946 -0.236611 0.290071 C -0.458930 1.016187 0.053473 O -0.475457 -0.049059 -0.897083 C -1.106142 2.263991 -0.325632 C 0.867726 1.194062 0.770874 O 1.501428 -0.056785 1.001979 N 2.211183 -0.558400 -0.098367 O 2.479364 0.199688 -0.978815 O 2.486488 -1.706738 0.029677 O -3.158904 -1.607386 -0.169178 H -3.163267 0.024551 1.118264 H -3.061228 0.345691 -0.618212 H -0.770939 -0.954365 0.973907 H -2.911415 -2.227021 0.521492 H -1.906327 2.268376 -1.046232 H -0.756930 3.200897 0.079844 H 1.525399 1.853695 0.209664 H 0.709330 1.603636 1.767220 Rotational constants (GHz): 1.8376000 0.7276300 0.5973900 Vibrational harmonic frequencies (cm-1): 46.0806 62.1887 68.8973 107.1611 150.2284 181.5095 201.5442 253.6556 269.3755 334.3735 352.6607 407.4347 437.7011 503.5174 526.1944 570.3924 680.9567 688.6997 754.9264 813.2956 845.6194 902.3806 916.9656 937.5470 1045.7126 1060.9372 1093.2406 1100.2329 1119.9783 1151.2645 1225.3354 1270.4314 1308.7864 1338.4871 1371.9567 1382.8168 1408.5538 1431.0619 1472.5490 1485.5094 1494.0557 1498.1703 1783.9303 3033.0771 3106.5413 3118.3351 3147.5870 3159.3994 3190.9652 3301.9889 3877.8170 Zero-point correction (Hartree): 0.141228 isoprene1NO3-23epoxy-4-OH-5-yl.mmpttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97313249 Electronic state : 2-A Cartesian coordinates (Angs): C -2.720605 -0.285449 0.101533 C -1.230172 -0.247672 0.251752 C -0.452386 0.999270 0.057492 O -0.453706 -0.047321 -0.914779 C -1.085507 2.258093 -0.309250 C 0.855882 1.153397 0.813050 O 1.492779 -0.101767 1.005619 N 2.227968 -0.551781 -0.099117 O 2.531794 -1.695606 -0.002786 O 2.486623 0.239436 -0.953987 O -3.097847 -1.644042 -0.004902 H -3.179350 0.183448 0.979398 H -3.008554 0.278763 -0.788317 H -0.824204 -0.992085 0.930736 H -4.045186 -1.703651 -0.143025 H -0.728583 3.187427 0.106857 H -1.883172 2.278649 -1.032585 H 1.522370 1.840998 0.297649 H 0.670500 1.517492 1.822314 Rotational constants (GHz): 1.8605300 0.7224000 0.5954300 Vibrational harmonic frequencies (cm-1): 46.7612 63.4891 70.5390 112.6389 152.0808 182.3068 207.1795 242.5680 268.4955 338.9669 351.9872 413.3976 442.1067 492.5877 525.0184 570.1289 681.0644 691.8170 753.3382 813.5159 842.8757 905.1710 921.5883 942.1110 1062.3986 1072.7257 1092.5507 1102.3430 1119.7074 1153.6867 1247.5742 1267.7425 1282.8317 1308.3766 1332.7778 1383.0296 1421.0976 1437.7696 1472.5187 1491.9752 1507.8186 1511.2494 1783.2273 3028.4534 3086.9059 3107.1405 3151.6699 3160.0295 3190.4560 3300.6126 3896.2498 Zero-point correction (Hartree): 0.141257 isoprene1NO3-23epoxy-4-OH-5-yl.mmttmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97218262 Electronic state : 2-A Cartesian coordinates (Angs): C 2.870603 -0.701204 0.211800 C 1.402379 -0.449981 0.426933 C 0.759584 0.852086 0.106459 O 1.048991 0.460603 1.448493 C 1.513991 1.985430 -0.415610 C -0.711719 0.917739 -0.234976 O -1.306425 -0.340801 0.094592 N -2.674891 -0.381702 -0.083001 O -3.207290 0.604791 -0.507173 O -3.153623 -1.429577 0.214420 O 3.106589 -1.290210 -1.050575 H 3.421856 0.235662 0.231861 H 3.248813 -1.327410 1.025392 H 0.771019 -1.332905 0.379060 H 2.803959 -2.201157 -1.041659 H 1.157996 2.528825 -1.276083 H 2.438748 2.279072 0.050922 H -1.188047 1.708477 0.343178 H -0.845070 1.118487 -1.297351 Rotational constants (GHz): 2.1154500 0.5657600 0.5068900 Vibrational harmonic frequencies (cm-1): 41.8154 49.8798 60.4767 107.2035 135.5873 156.2517 177.9501 218.1878 266.6705 283.7744 354.9014 405.7291 422.3005 466.2638 525.0585 578.0096 632.3423 747.3090 787.4422 819.6594 823.0948 942.5898 961.2408 963.9249 1041.5579 1070.5253 1074.4720 1109.7402 1124.5840 1164.4070 1221.8745 1265.9772 1296.5946 1337.9584 1376.1629 1380.1040 1395.5802 1441.7611 1469.8230 1492.2431 1506.5349 1513.0606 1761.9052 3052.0236 3090.1908 3139.4496 3145.3497 3153.4898 3196.6142 3307.2912 3884.8126 Zero-point correction (Hartree): 0.141114 isoprene1NO3-23epoxy-4-OH-5-yl.mmttmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97366485 Electronic state : 2-A Cartesian coordinates (Angs): C 2.843569 -0.838787 0.180254 C 1.376502 -0.599369 0.427069 C 0.783249 0.747338 0.200998 O 1.030592 0.240700 1.510744 C 1.601896 1.875815 -0.231237 C -0.676492 0.898713 -0.160709 O -1.328385 -0.349410 0.080262 N -2.694599 -0.319110 -0.126198 O -3.224411 -1.358951 0.100603 O -3.172739 0.713588 -0.502988 O 3.098782 -1.035611 -1.194360 H 3.424850 -0.011030 0.592443 H 3.158024 -1.750813 0.685403 H 0.722946 -1.453220 0.288830 H 2.887325 -0.221545 -1.661132 H 2.542874 2.075698 0.253363 H 1.233983 2.565324 -0.974848 H -1.129421 1.673132 0.457423 H -0.781450 1.171435 -1.210438 Rotational constants (GHz): 2.2449400 0.5583500 0.5145800 Vibrational harmonic frequencies (cm-1): 45.7979 52.2877 87.9968 114.8466 139.5598 177.3051 200.8242 263.4328 269.8006 348.3305 357.3940 407.3243 443.2987 467.6409 533.7958 587.7268 632.6465 748.8321 788.5776 817.2549 821.2746 941.5785 954.7331 960.7937 1042.3927 1069.0534 1098.9241 1112.0973 1117.6320 1156.0890 1221.5666 1266.6337 1296.4557 1328.9037 1359.9086 1378.1548 1413.8996 1442.0157 1468.5452 1483.3738 1507.7247 1522.7899 1764.7043 3070.9079 3087.5637 3126.6919 3141.8126 3174.3849 3191.9201 3302.7085 3854.2222 Zero-point correction (Hartree): 0.141620 isoprene1NO3-23epoxy-4-OH-5-yl.mmttmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97241814 Electronic state : 2-A Cartesian coordinates (Angs): C 2.855174 -0.743432 0.217544 C 1.389595 -0.499710 0.429671 C 0.765731 0.817488 0.139865 O 1.036197 0.385907 1.472938 C 1.538683 1.954012 -0.347403 C -0.699893 0.906409 -0.219214 O -1.318082 -0.341795 0.103736 N -2.682927 -0.363022 -0.099660 O -3.192263 0.629254 -0.539420 O -3.183880 -1.401194 0.194506 O 3.001443 -1.198202 -1.113985 H 3.416506 0.175895 0.396139 H 3.193386 -1.496788 0.935393 H 0.759150 -1.377570 0.343403 H 3.894969 -1.520535 -1.245869 H 1.193257 2.525463 -1.193969 H 2.466969 2.220420 0.128233 H -1.171069 1.704963 0.352611 H -0.815745 1.108951 -1.283309 Rotational constants (GHz): 2.1669600 0.5647600 0.5125000 Vibrational harmonic frequencies (cm-1): 37.3645 47.9901 62.1998 110.6631 132.3538 155.8940 178.1269 247.2667 266.8767 286.1764 355.0449 401.3020 424.2838 471.4151 524.3347 579.8476 632.6496 748.6271 788.4993 817.8802 821.6427 942.8597 962.8545 975.3974 1041.3147 1071.1932 1106.5817 1114.1184 1136.2673 1147.1539 1248.3074 1258.4271 1267.5790 1297.0413 1334.3432 1378.5596 1427.0994 1443.0655 1469.9510 1504.2177 1506.7648 1528.8743 1761.7614 3043.7866 3089.6346 3090.0002 3144.6880 3172.9694 3196.2163 3307.0410 3899.8519 Zero-point correction (Hartree): 0.141152 isoprene1NO3-23epoxy-4-OH-5-yl.mmttppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97565511 Electronic state : 2-A Cartesian coordinates (Angs): C 2.722125 -1.030813 -0.596704 C 1.294416 -0.735737 -0.186493 C 0.760641 0.633501 0.010698 O 1.130391 -0.212955 1.119011 C 1.557959 1.829108 -0.228926 C -0.725585 0.895431 -0.078782 O -1.406590 -0.361225 -0.051264 N -2.783561 -0.256216 -0.032310 O -3.253928 0.845871 -0.059911 O -3.332109 -1.311012 0.004748 O 3.667419 -0.282122 0.125476 H 2.896112 -2.103507 -0.463365 H 2.854992 -0.801836 -1.654881 H 0.577939 -1.505814 -0.452262 H 3.365904 -0.242463 1.040089 H 1.070506 2.742894 -0.531669 H 2.625994 1.805288 -0.101303 H -1.042006 1.501379 0.769667 H -0.963304 1.420177 -1.003356 Rotational constants (GHz): 2.9342700 0.5354700 0.4803000 Vibrational harmonic frequencies (cm-1): 45.6540 60.0704 104.9912 112.7323 139.8021 169.3879 202.8234 234.8671 252.3287 331.7398 366.1088 414.5843 437.5615 531.0135 550.4279 632.3041 690.6877 744.7014 781.4873 789.0813 820.8524 933.8409 955.5178 963.2426 985.6266 1058.3101 1075.3051 1115.0403 1146.5896 1166.5429 1244.3557 1270.9266 1294.5339 1335.9957 1367.3873 1378.8761 1434.3958 1444.6732 1470.6156 1479.2991 1508.4843 1515.1156 1763.4836 3037.0323 3088.2826 3103.3768 3143.3617 3162.9257 3190.5912 3311.1793 3830.8977 Zero-point correction (Hartree): 0.141677 isoprene1NO3-23epoxy-4-OH-5-yl.mmttpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97062488 Electronic state : 2-A Cartesian coordinates (Angs): C 2.677262 -1.154339 -0.433250 C 1.288790 -0.750974 -0.024914 C 0.762079 0.636058 0.085282 O 1.099506 -0.148234 1.234454 C 1.553776 1.835207 -0.159390 C -0.721312 0.891836 -0.077635 O -1.409522 -0.362203 -0.038526 N -2.784139 -0.253377 -0.074711 O -3.250763 0.847667 -0.158285 O -3.338704 -1.305267 -0.022427 O 3.625273 -0.146113 -0.168186 H 2.917860 -2.069003 0.118866 H 2.650134 -1.404635 -1.499441 H 0.560238 -1.522127 -0.259971 H 4.502693 -0.532048 -0.174192 H 2.570063 1.884709 0.185066 H 1.109493 2.672646 -0.674337 H -1.071262 1.523859 0.737650 H -0.920145 1.386709 -1.027463 Rotational constants (GHz): 2.8655800 0.5357600 0.4791600 Vibrational harmonic frequencies (cm-1): 47.4257 54.2509 89.9237 112.0978 152.3843 179.9523 189.7119 226.0220 234.9242 267.7117 321.2398 369.2875 433.3586 519.7353 537.3441 628.8054 678.4897 749.6878 786.1965 801.2740 821.6113 930.8675 950.0887 965.2455 989.4181 1065.9953 1088.0033 1112.5025 1142.9123 1178.4563 1240.7781 1266.9833 1292.0983 1308.0675 1348.8986 1377.9663 1437.2850 1459.8781 1468.9989 1498.5754 1507.1081 1511.5865 1759.8211 3025.3116 3059.0930 3090.2266 3143.0794 3145.9054 3199.5989 3329.1759 3905.1752 Zero-point correction (Hartree): 0.141248 isoprene1NO3-23epoxy-4-OH-5-yl.mmtttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97433197 Electronic state : 2-A Cartesian coordinates (Angs): C 2.836065 -0.434733 -0.612467 C 1.402307 -0.372113 -0.174496 C 0.681103 0.908121 0.057594 O 1.185731 0.130448 1.138306 C 1.305189 2.212033 -0.151033 C -0.827369 0.963990 -0.041166 O -1.328321 -0.374188 -0.059764 N -2.707936 -0.458526 -0.051598 O -3.107295 -1.578389 -0.044626 O -3.323654 0.569939 -0.058644 O 3.497481 -1.508933 0.022359 H 2.885662 -0.627866 -1.683622 H 3.338407 0.513647 -0.409956 H 0.808282 -1.249203 -0.406645 H 3.441327 -1.377886 0.973482 H 0.796787 2.976624 -0.716659 H 2.267406 2.424385 0.282820 H -1.229417 1.493584 0.821667 H -1.128201 1.481599 -0.951529 Rotational constants (GHz): 2.2332500 0.5571900 0.4729700 Vibrational harmonic frequencies (cm-1): 44.5672 63.0683 66.0371 104.2632 148.8822 183.6299 211.0778 238.3451 264.9808 320.2466 362.5747 386.3650 438.4470 503.7168 528.6692 580.9507 646.1928 750.9931 794.7202 820.6573 841.1894 912.1956 942.9384 960.6897 1044.6292 1070.7725 1099.0688 1105.8913 1132.1968 1144.5017 1229.0384 1263.3062 1295.0119 1329.0003 1368.3593 1378.1468 1413.8600 1440.2140 1468.0897 1488.4412 1502.4216 1506.3141 1764.5993 3069.6385 3089.0036 3124.6544 3143.5335 3172.6132 3192.9939 3305.2778 3862.2000 Zero-point correction (Hartree): 0.141518 isoprene1NO3-23epoxy-4-OH-5-yl.mmtttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97153933 Electronic state : 2-A Cartesian coordinates (Angs): C 2.842802 -0.405692 -0.510269 C 1.416042 -0.346565 -0.044029 C 0.671698 0.937061 0.070958 O 1.155420 0.242300 1.214759 C 1.299803 2.222141 -0.221784 C -0.833382 0.971029 -0.071568 O -1.318598 -0.373835 -0.039740 N -2.695796 -0.477271 -0.059695 O -3.080508 -1.601945 -0.013618 O -3.325494 0.540437 -0.126114 O 3.520662 -1.532825 0.003907 H 2.861507 -0.393576 -1.605589 H 3.386947 0.464690 -0.151454 H 0.828553 -1.240094 -0.237714 H 3.123788 -2.334200 -0.345924 H 0.801266 2.946606 -0.845864 H 2.256851 2.461739 0.209872 H -1.264944 1.534986 0.754368 H -1.117036 1.439838 -1.013231 Rotational constants (GHz): 2.1632800 0.5589800 0.4714200 Vibrational harmonic frequencies (cm-1): 45.2801 64.1041 69.0650 100.9393 149.7305 182.1412 212.7033 218.8613 261.9233 266.5412 323.4330 376.0550 439.7207 497.3544 523.2012 574.4777 645.0619 750.1606 795.4416 820.8616 850.9528 917.6445 944.4864 963.2079 1044.1292 1071.2984 1087.6971 1103.9222 1115.4124 1150.6827 1223.9669 1264.4799 1295.8110 1339.2200 1376.1780 1377.6842 1408.8643 1440.4821 1468.7792 1492.4076 1495.6586 1506.3606 1763.0436 3037.4479 3090.1219 3137.8805 3144.9383 3151.7531 3194.7719 3306.3642 3879.0722 Zero-point correction (Hartree): 0.141159 isoprene1NO3-23epoxy-4-OH-5-yl.mmtttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97169336 Electronic state : 2-A Cartesian coordinates (Angs): C 2.846989 -0.384738 -0.462355 C 1.419119 -0.342555 -0.008239 C 0.669943 0.937362 0.079414 O 1.140817 0.262688 1.240632 C 1.300728 2.217909 -0.229437 C -0.832807 0.966337 -0.083543 O -1.317320 -0.377185 -0.025461 N -2.693982 -0.480839 -0.065949 O -3.321749 0.535341 -0.170845 O -3.080964 -1.603095 0.004617 O 3.369831 -1.641865 -0.080652 H 2.876804 -0.258443 -1.550446 H 3.400427 0.434994 0.000888 H 0.857256 -1.250271 -0.199203 H 4.293661 -1.694459 -0.333302 H 2.252641 2.466136 0.208897 H 0.807748 2.932493 -0.869244 H -1.275612 1.550034 0.722609 H -1.103808 1.412427 -1.039929 Rotational constants (GHz): 2.1355300 0.5639000 0.4741500 Vibrational harmonic frequencies (cm-1): 43.6793 64.2741 67.8192 99.8995 149.7605 180.2516 206.7317 212.0979 239.8557 265.1855 321.0041 377.1099 440.7924 487.5137 519.1113 572.7293 643.6356 749.4168 795.1745 820.9159 847.4476 926.2650 944.4692 963.4909 1067.3143 1072.9770 1094.4490 1101.1513 1114.4793 1153.7058 1243.7009 1260.7740 1279.2212 1296.6864 1333.2309 1377.8162 1426.4408 1440.7275 1468.0682 1505.7969 1506.5117 1508.4768 1763.4506 3029.2171 3086.0460 3088.7919 3143.1762 3173.5145 3193.4565 3304.9040 3896.5592 Zero-point correction (Hartree): 0.140949 isoprene1NO3-23epoxy-4-OH-5-yl.mpmmtpl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97123829 Electronic state : 2-A Cartesian coordinates (Angs): C -2.991382 0.470942 -0.104491 C -1.752068 -0.203899 0.411465 C -0.381016 0.288633 0.105933 O -0.927227 -0.882391 -0.503763 C -0.138923 1.426653 -0.768786 C 0.645426 0.032122 1.192888 O 1.964928 0.481607 0.868505 N 2.587479 -0.239369 -0.144057 O 2.010795 -1.196141 -0.568678 O 3.645073 0.211780 -0.450096 O -4.083402 -0.420350 -0.195805 H -3.228381 1.328350 0.534596 H -2.812790 0.837184 -1.112652 H -1.880319 -0.727910 1.360309 H -4.356398 -0.687385 0.684958 H -0.669026 1.505398 -1.702873 H 0.586289 2.177289 -0.500149 H 0.424426 0.627141 2.077058 H 0.650278 -1.027220 1.443809 Rotational constants (GHz): 3.3860500 0.5209800 0.5097100 Vibrational harmonic frequencies (cm-1): 45.4663 57.1584 71.0130 102.5159 151.4845 177.9110 220.0857 276.4732 288.9893 302.9736 356.1233 388.1825 421.8768 474.0368 525.8102 598.7063 673.0757 707.5882 785.9123 820.5748 856.8980 903.2947 930.0018 946.4536 1021.1532 1048.8392 1061.6164 1103.3069 1117.0326 1146.6478 1222.5636 1296.8996 1302.5602 1345.4504 1369.9569 1382.3326 1402.9372 1421.2408 1469.4079 1476.2076 1492.3756 1497.0467 1771.4602 3037.7084 3083.8073 3103.0119 3149.0260 3160.6165 3196.0156 3307.1211 3881.7711 Zero-point correction (Hartree): 0.141134 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97206607 Electronic state : 2-A Cartesian coordinates (Angs): C -3.033845 -0.306867 -0.353589 C -1.745460 -0.493241 0.402163 C -0.443775 0.064883 -0.053215 O -0.768869 -1.327311 -0.168685 C -0.294541 0.800915 -1.297418 C 0.521548 0.408955 1.063289 O 1.793982 0.885120 0.611484 N 2.580748 -0.074226 -0.013589 O 2.169610 -1.196609 -0.026888 O 3.590898 0.372093 -0.456726 O -3.771198 0.783118 0.161986 H -2.826635 -0.087625 -1.398332 H -3.608959 -1.236529 -0.316617 H -1.868699 -0.615745 1.479515 H -4.217850 0.517170 0.968420 H 0.290918 1.705067 -1.328307 H -0.773953 0.445452 -2.193558 H 0.156119 1.264146 1.628649 H 0.644872 -0.451517 1.718599 Rotational constants (GHz): 3.1277600 0.5465900 0.5283600 Vibrational harmonic frequencies (cm-1): 36.6862 61.7799 62.6575 86.3125 128.8138 168.1204 217.7958 238.5330 298.1479 342.0416 363.5251 395.3726 419.7739 473.4803 523.8967 574.9196 651.8884 706.2475 792.8502 816.9512 826.3327 919.1188 937.6921 957.0808 1015.1583 1053.0201 1072.9314 1091.8348 1120.8381 1158.4918 1220.3949 1292.2280 1302.1426 1346.5900 1375.9307 1380.1002 1389.6829 1417.9282 1471.3758 1476.0830 1494.0133 1510.1432 1770.0732 3053.6052 3084.9089 3102.8595 3147.4879 3161.1190 3201.0981 3311.5533 3890.0134 Zero-point correction (Hartree): 0.141045 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97432293 Electronic state : 2-A Cartesian coordinates (Angs): C 3.048936 0.321494 -0.290645 C 1.758780 0.653825 0.412387 C 0.480561 0.002762 0.013612 O 0.778497 1.366719 -0.301770 C 0.411093 -0.928812 -1.102558 C -0.515077 -0.196006 1.138668 O -1.752818 -0.784630 0.725294 N -2.545082 0.035206 -0.070363 O -2.163847 1.152929 -0.254651 O -3.525836 -0.510698 -0.464698 O 3.579417 -0.898540 0.183217 H 2.880181 0.306845 -1.369549 H 3.795801 1.085445 -0.079797 H 1.853744 0.933760 1.460009 H 2.980770 -1.607180 -0.071952 H -0.201864 -1.813314 -1.037669 H 0.914080 -0.696379 -2.026445 H -0.147145 -0.934795 1.848210 H -0.689053 0.753369 1.641817 Rotational constants (GHz): 2.9932400 0.5716800 0.5455400 Vibrational harmonic frequencies (cm-1): 39.8727 63.5792 82.7531 88.0644 132.1245 205.8434 221.4129 296.8326 343.4265 355.7868 366.6259 396.2824 435.4784 469.6671 537.6136 589.3156 652.2118 706.7617 793.5543 817.0861 826.5464 916.4196 938.3112 953.3870 1013.7844 1054.4312 1086.2016 1100.9136 1111.5446 1150.7498 1220.0785 1290.3037 1301.6806 1340.2597 1361.1618 1378.5847 1409.0116 1419.4754 1470.1191 1475.7884 1486.5904 1519.4461 1771.4798 3071.4017 3102.8812 3113.6840 3130.7303 3161.0293 3195.7690 3305.7172 3851.2092 Zero-point correction (Hartree): 0.141527 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97301683 Electronic state : 2-A Cartesian coordinates (Angs): C -3.032453 -0.325716 -0.322827 C -1.745101 -0.532049 0.418860 C -0.452658 0.045054 -0.037434 O -0.770250 -1.344991 -0.183902 C -0.323228 0.815451 -1.263000 C 0.518437 0.370000 1.079461 O 1.782061 0.871463 0.629058 N 2.571396 -0.060813 -0.030840 O 3.573481 0.407882 -0.470026 O 2.170792 -1.186350 -0.074352 O -3.651290 0.808056 0.254254 H -2.830041 -0.181988 -1.385965 H -3.652751 -1.220069 -0.208551 H -1.865213 -0.677117 1.491317 H -4.530420 0.915286 -0.113719 H -0.805775 0.477695 -2.164276 H 0.251377 1.726995 -1.274412 H 0.148420 1.205884 1.670029 H 0.656302 -0.505913 1.710835 Rotational constants (GHz): 3.0967100 0.5555600 0.5350300 Vibrational harmonic frequencies (cm-1): 34.1233 58.7867 62.8453 85.7966 128.7704 172.3896 204.7395 240.6813 300.1495 343.0989 365.6386 394.2684 421.3864 473.3685 526.0590 577.4744 652.1847 707.5489 791.7961 817.3725 827.5250 920.1675 940.2543 975.9871 1013.6496 1055.6325 1073.7408 1113.5504 1137.1638 1147.0474 1246.7118 1256.6857 1290.8526 1303.1498 1348.5488 1378.0217 1412.0182 1430.5804 1471.4783 1477.1150 1506.8516 1528.2495 1768.7794 3042.8060 3091.4995 3104.0816 3116.9864 3162.8821 3201.1109 3311.4516 3900.5365 Zero-point correction (Hartree): 0.141050 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97549288 Electronic state : 2-A Cartesian coordinates (Angs): C -3.134406 0.285773 -0.148998 C -1.762776 0.851294 0.156796 C -0.486570 0.231104 -0.280063 O -0.983898 0.120380 1.074526 C -0.431795 -0.976307 -1.086565 C 0.669886 1.200160 -0.425220 O 1.910703 0.581990 -0.780668 N 2.475321 -0.198673 0.221456 O 1.929852 -0.203751 1.285030 O 3.458967 -0.766030 -0.133347 O -3.216208 -1.095845 0.087963 H -3.867149 0.826861 0.459142 H -3.379620 0.459234 -1.197723 H -1.748073 1.929407 0.312121 H -2.707390 -1.283980 0.884999 H 0.371307 -1.108080 -1.793325 H -1.202261 -1.721752 -0.995478 H 0.505066 1.862735 -1.273033 H 0.779516 1.780189 0.489382 Rotational constants (GHz): 2.9070000 0.5860000 0.5793200 Vibrational harmonic frequencies (cm-1): 49.2573 61.9241 83.5275 111.7198 169.3476 201.6808 230.7238 268.8469 305.1774 363.3448 383.7437 411.2300 425.3977 526.6874 572.6535 650.8586 692.8873 703.4797 762.5282 816.0127 826.3648 919.0744 935.6417 941.3747 983.2612 1026.8112 1062.5384 1102.1082 1144.5218 1165.7373 1240.1018 1294.8291 1306.2923 1348.3546 1361.8258 1381.1272 1417.4110 1439.6946 1472.5983 1475.0765 1478.2237 1514.9056 1771.6268 3032.0858 3101.7128 3102.6019 3107.0013 3160.5719 3199.5436 3313.9573 3826.9048 Zero-point correction (Hartree): 0.141804 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97407540 Electronic state : 2-A Cartesian coordinates (Angs): C -2.641465 -0.907139 0.497812 C -1.174289 -0.551367 0.600918 C -0.591587 0.756933 0.197367 O -0.485538 -0.435281 -0.623285 C -1.401646 1.848867 -0.313111 C 0.747785 1.141504 0.815119 O 1.818204 0.914309 -0.102302 N 2.303803 -0.390344 -0.113780 O 3.045528 -0.594641 -1.017687 O 1.965655 -1.123755 0.770969 O -3.215107 -0.526933 -0.727270 H -2.737409 -1.987108 0.651908 H -3.196764 -0.408032 1.293001 H -0.626756 -1.095394 1.367530 H -2.574213 -0.719855 -1.420799 H -1.035953 2.861013 -0.246277 H -2.351713 1.651677 -0.779239 H 0.789690 2.212783 0.994264 H 0.943760 0.614934 1.744035 Rotational constants (GHz): 2.3323000 0.6807700 0.6150700 Vibrational harmonic frequencies (cm-1): 33.9605 60.4328 102.7854 121.1630 176.7302 208.4759 246.3165 282.2927 302.5569 329.6011 404.3053 427.6554 448.7671 553.0331 588.9790 669.7940 682.3916 704.2499 752.2776 813.6219 841.0183 915.7126 920.5926 952.1186 978.8948 996.2028 1082.3681 1093.4935 1146.2105 1168.4418 1244.0485 1275.9106 1303.8722 1358.6662 1368.8083 1379.2794 1427.4739 1439.6017 1465.2935 1472.5762 1500.3665 1513.9219 1772.4550 3035.8480 3103.1073 3124.9309 3130.4715 3177.0979 3197.0682 3311.8071 3831.8082 Zero-point correction (Hartree): 0.142246 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96885355 Electronic state : 2-A Cartesian coordinates (Angs): C -2.615666 -1.038986 0.354317 C -1.171500 -0.638006 0.461340 C -0.578652 0.706422 0.199888 O -0.445499 -0.400825 -0.714781 C -1.332301 1.854988 -0.271973 C 0.727247 1.019992 0.922112 O 1.834536 0.921460 0.023833 N 2.343423 -0.364189 -0.128279 O 1.996173 -1.203973 0.652519 O 3.115178 -0.448070 -1.026891 O -3.325622 -0.227412 -0.552223 H -2.631722 -2.086446 0.035543 H -3.051528 -0.988273 1.358069 H -0.636084 -1.242674 1.193108 H -4.114600 -0.690481 -0.837971 H -1.011259 2.848749 -0.004116 H -2.177326 1.714506 -0.920833 H 0.748144 2.059354 1.239392 H 0.897517 0.378682 1.780985 Rotational constants (GHz): 2.4322200 0.6629300 0.5974200 Vibrational harmonic frequencies (cm-1): 13.2458 58.7069 84.4716 114.4093 124.2868 160.7506 190.8205 223.7326 271.0796 302.0290 332.5707 416.7896 449.8270 535.4379 557.5302 656.3953 682.8256 711.7486 764.5199 814.1461 841.3245 914.8536 922.6185 951.6637 978.3817 1000.7519 1080.7747 1104.6556 1143.4142 1173.9109 1241.9762 1273.7307 1301.4313 1310.5168 1365.5542 1377.9221 1426.9159 1456.4006 1469.0291 1488.8903 1498.4776 1510.0530 1769.6661 3025.2128 3059.9597 3104.9659 3126.7342 3179.4360 3202.8715 3325.4470 3907.5660 Zero-point correction (Hartree): 0.141247 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97009044 Electronic state : 2-A Cartesian coordinates (Angs): C 3.148287 -0.326122 -0.125119 C 1.742812 -0.857245 -0.079529 C 0.481153 -0.087065 -0.257086 O 0.930609 -0.560855 1.023373 C 0.411870 1.351913 -0.447735 C -0.649279 -0.901625 -0.861215 O -1.888149 -0.193816 -0.976654 N -2.504070 0.092669 0.234664 O -3.477460 0.766791 0.111247 O -2.008709 -0.361240 1.223002 O 3.203471 1.041063 0.206364 H 3.739255 -0.922511 0.578220 H 3.542293 -0.507717 -1.131291 H 1.704303 -1.902755 -0.391483 H 4.099181 1.267333 0.461968 H 1.076316 1.992555 0.101954 H -0.299767 1.763941 -1.144575 H -0.435662 -1.135981 -1.902534 H -0.784579 -1.818232 -0.289464 Rotational constants (GHz): 2.9465100 0.5806400 0.5687200 Vibrational harmonic frequencies (cm-1): 50.4400 62.6131 72.8244 100.3239 144.6298 183.0914 205.8017 262.8284 272.6972 314.0345 365.4801 383.8918 405.8452 516.1416 558.8381 648.1002 689.8130 706.5008 771.5260 816.5850 827.2836 916.4307 935.0151 942.2061 985.9205 1025.7993 1066.9097 1111.6859 1142.0773 1171.4315 1239.7806 1295.1645 1304.5171 1308.9007 1352.8824 1380.1852 1416.3164 1460.1697 1469.7906 1476.9215 1498.1132 1510.7037 1769.4681 3022.5369 3056.8355 3080.6800 3102.0328 3159.7550 3208.2422 3332.4605 3905.7541 Zero-point correction (Hartree): 0.141265 isoprene1NO3-23epoxy-4-OH-5-yl.mpmttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97482221 Electronic state : 2-A Cartesian coordinates (Angs): C 3.015324 -0.476664 -0.128915 C 1.756175 -0.004838 0.536758 C 0.389135 -0.359722 0.067735 O 0.974580 0.917503 -0.197045 C 0.141000 -1.213829 -1.084722 C -0.665769 -0.366770 1.158702 O -1.984121 -0.676182 0.696011 N -2.557297 0.301006 -0.109292 O -1.944276 1.316355 -0.258324 O -3.615480 -0.021757 -0.546691 O 3.993462 0.541771 -0.108190 H 3.432251 -1.320386 0.420007 H 2.802145 -0.801111 -1.149609 H 1.867541 0.256221 1.588084 H 3.645392 1.303181 -0.581787 H 0.685971 -1.052611 -1.999186 H -0.602351 -1.992633 -1.035257 H -0.483777 -1.179181 1.859629 H -0.654606 0.588897 1.679723 Rotational constants (GHz): 3.2965400 0.5323400 0.5184900 Vibrational harmonic frequencies (cm-1): 44.7057 56.0180 70.2145 102.0823 154.9192 187.2085 244.8621 292.0354 294.0525 356.5361 368.0454 391.8785 427.6609 476.2817 536.5718 604.5164 675.9265 708.7235 782.6225 820.5739 850.2676 899.8127 928.4679 941.3255 1017.4790 1052.3739 1073.0663 1108.2123 1124.3676 1144.2356 1229.1112 1294.0979 1298.9859 1343.5073 1361.3406 1382.3102 1409.7654 1422.0255 1468.4847 1477.9516 1490.3912 1500.6993 1771.3062 3070.5754 3104.0778 3111.4699 3128.6848 3162.3856 3199.1520 3310.4557 3860.8394 Zero-point correction (Hartree): 0.141549 isoprene1NO3-23epoxy-4-OH-5-yl.mpmttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97123828 Electronic state : 2-A Cartesian coordinates (Angs): C -2.991300 0.470567 -0.105194 C -1.751896 -0.203895 0.411102 C -0.380909 0.288763 0.105770 O -0.926773 -0.882563 -0.503735 C -0.138934 1.426561 -0.769309 C 0.645413 0.032941 1.192995 O 1.964957 0.481988 0.868582 N 2.587401 -0.239531 -0.143975 O 2.010465 -1.196268 -0.568210 O 3.645046 0.211273 -0.450068 O -4.083419 -0.420776 -0.194889 H -3.227857 1.328767 0.532969 H -2.813027 0.835592 -1.113868 H -1.880315 -0.727743 1.360008 H -4.359082 -0.683022 0.686456 H -0.670125 1.505669 -1.702753 H 0.587896 2.176145 -0.502085 H 0.424261 0.628659 2.076667 H 0.649978 -1.026207 1.444810 Rotational constants (GHz): 3.3859800 0.5210000 0.5097200 Vibrational harmonic frequencies (cm-1): 45.4038 56.9816 70.7593 102.3789 151.5060 177.5521 220.0563 272.6987 288.9335 303.0005 356.0637 388.1817 421.7977 474.1275 525.8436 598.6186 672.9102 707.5148 785.8814 820.5179 856.8650 903.1799 929.7513 946.4415 1021.1976 1048.7644 1061.6671 1103.4395 1117.0435 1146.6218 1222.3917 1296.9241 1302.6100 1345.4549 1370.0839 1382.4433 1402.7999 1421.2646 1469.4726 1476.2549 1492.2959 1497.1106 1771.8497 3037.8798 3083.8640 3102.9268 3148.9232 3160.4912 3195.9590 3307.0345 3882.0746 Zero-point correction (Hartree): 0.141123 isoprene1NO3-23epoxy-4-OH-5-yl.mpmtttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97218694 Electronic state : 2-A Cartesian coordinates (Angs): C -2.976937 0.459815 -0.120659 C -1.750567 -0.247518 0.371449 C -0.381490 0.264958 0.106203 O -0.914199 -0.875012 -0.571555 C -0.142784 1.452757 -0.701169 C 0.636939 -0.044425 1.186339 O 1.955196 0.436172 0.900867 N 2.593296 -0.217341 -0.145866 O 3.649509 0.260693 -0.415147 O 2.030059 -1.152450 -0.632564 O -4.057933 -0.444427 0.000322 H -3.142977 1.355987 0.487496 H -2.822542 0.763338 -1.158230 H -1.905884 -0.819048 1.285033 H -4.852310 -0.043931 -0.358471 H -0.673212 1.583214 -1.629412 H 0.579986 2.189333 -0.390266 H 0.401760 0.495561 2.101500 H 0.650083 -1.116402 1.375057 Rotational constants (GHz): 3.4219600 0.5207100 0.5099300 Vibrational harmonic frequencies (cm-1): 41.2904 56.4028 69.3762 99.9121 151.1791 178.5883 222.3265 246.5607 288.5003 309.4702 356.7660 387.6042 414.7738 474.5348 521.2262 597.5013 670.7914 707.5445 785.6167 820.8412 855.5108 908.2556 934.7859 949.1808 1021.6974 1059.9500 1081.4550 1097.1657 1115.1285 1149.9282 1245.3603 1275.1412 1295.4616 1305.2639 1342.6803 1375.5841 1409.9986 1432.8762 1470.0065 1475.8857 1505.8027 1510.3550 1769.8849 3029.4028 3088.6438 3102.9539 3119.9281 3161.0689 3195.6374 3306.4216 3895.7823 Zero-point correction (Hartree): 0.140991 isoprene1NO3-23epoxy-4-OH-5-yl.mpptmph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97495808 Electronic state : 2-A Cartesian coordinates (Angs): C 3.150035 -0.030606 0.238593 C 1.917028 -0.704189 -0.304498 C 0.558552 -0.240158 0.097588 O 1.130102 -1.455174 0.590142 C 0.379469 0.834838 1.067341 C -0.532413 -0.454656 -0.920201 O -1.771584 -0.820590 -0.292332 N -2.655277 0.214307 -0.035924 O -2.365765 1.315914 -0.415178 O -3.629932 -0.145356 0.539713 O 3.428938 1.154574 -0.475606 H 3.023735 0.151679 1.307720 H 4.014343 -0.680348 0.109089 H 2.016892 -1.132816 -1.298927 H 2.725408 1.786644 -0.299189 H 0.891115 0.789934 2.014494 H -0.282215 1.657581 0.851629 H -0.677909 0.421080 -1.546579 H -0.294518 -1.320219 -1.533614 Rotational constants (GHz): 2.8187300 0.5470400 0.5103100 Vibrational harmonic frequencies (cm-1): 36.3048 58.4439 83.3645 94.9056 140.7425 213.2331 240.5764 260.1960 306.2275 355.2649 397.1610 430.0009 442.1730 469.4831 533.2220 599.1393 667.3150 690.2117 791.1607 815.2903 857.2144 920.2555 937.8809 954.9523 987.7754 1055.0152 1083.7487 1097.5868 1113.2199 1151.4750 1220.7411 1286.8242 1293.8693 1350.7008 1368.1868 1376.1947 1409.7142 1426.5232 1463.0599 1473.8164 1484.3225 1517.9590 1763.4068 3074.2759 3119.5481 3122.2232 3136.0293 3180.1804 3196.1724 3308.0348 3852.9023 Zero-point correction (Hartree): 0.141721 isoprene1NO3-23epoxy-4-OH-5-yl.mpptmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97352189 Electronic state : 2-A Cartesian coordinates (Angs): C 3.129868 -0.015153 0.316038 C 1.894024 -0.627750 -0.273151 C 0.524924 -0.195611 0.120691 O 1.102346 -1.423257 0.575901 C 0.291060 0.822571 1.137149 C -0.537508 -0.380526 -0.932968 O -1.783279 -0.800007 -0.353104 N -2.685646 0.206039 -0.053237 O -3.656898 -0.197375 0.500358 O -2.415931 1.328217 -0.381282 O 3.538484 1.000696 -0.579024 H 2.911367 0.381133 1.309624 H 3.894515 -0.792073 0.414069 H 2.024104 -1.015587 -1.280984 H 4.377777 1.363710 -0.289943 H 0.744954 0.720900 2.108644 H -0.290933 1.698160 0.902318 H -0.683481 0.523908 -1.516896 H -0.270765 -1.209796 -1.583526 Rotational constants (GHz): 2.9209800 0.5290700 0.5017400 Vibrational harmonic frequencies (cm-1): 34.6811 54.8123 68.1467 95.0756 135.5316 210.9733 240.4563 252.1062 260.1486 305.6080 399.8298 422.3763 432.6140 474.9528 528.0240 592.8987 666.5824 690.3926 790.6872 815.2842 863.0210 920.9715 941.1166 976.8944 990.6220 1047.8831 1082.4974 1113.3286 1135.0416 1147.0256 1249.8067 1258.9435 1285.3337 1295.1860 1362.2633 1375.5862 1417.9715 1432.4072 1464.1324 1475.2111 1507.4638 1526.3265 1761.9365 3043.2345 3092.3468 3119.7431 3130.5440 3180.4429 3200.4709 3312.8248 3899.9680 Zero-point correction (Hartree): 0.141433 isoprene1NO3-23epoxy-4-OH-5-yl.mpptppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97541464 Electronic state : 2-A Cartesian coordinates (Angs): C -3.191289 -0.031689 0.492709 C -1.886723 -0.789200 0.354186 C -0.569129 -0.135152 0.135629 O -1.302200 -0.780910 -0.928750 C -0.414629 1.310559 0.072206 C 0.632646 -0.936478 0.568134 O 1.717002 -0.789363 -0.362189 N 2.683190 0.149132 -0.037405 O 2.592522 0.718468 1.014952 O 3.515681 0.259156 -0.877533 O -3.359070 0.952278 -0.494642 H -4.009516 -0.758743 0.457638 H -3.226686 0.462934 1.464337 H -1.876738 -1.758243 0.849270 H -3.021169 0.593954 -1.323080 H 0.418761 1.776472 0.571542 H -1.168269 1.913830 -0.402790 H 0.960270 -0.660577 1.566617 H 0.404286 -1.998840 0.526421 Rotational constants (GHz): 3.0904400 0.5361900 0.5175500 Vibrational harmonic frequencies (cm-1): 44.0823 59.3333 85.8018 104.7764 156.6012 192.2959 219.9652 255.3641 296.3090 316.5671 405.1856 420.0309 443.7430 527.7507 571.2656 663.2588 688.5919 696.8674 764.9970 814.5442 850.4759 918.9777 935.7486 947.9215 975.8982 1002.9752 1073.9694 1091.6275 1142.3474 1165.6528 1241.6934 1289.2229 1298.5967 1361.8173 1367.3725 1377.6744 1427.1666 1440.3104 1468.2764 1471.4049 1479.8872 1515.4795 1764.4520 3033.7503 3102.9409 3117.2525 3121.2817 3179.3795 3207.1488 3321.5254 3831.2908 Zero-point correction (Hartree): 0.141818 isoprene1NO3-23epoxy-4-OH-5-yl.mpptpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97033769 Electronic state : 2-A Cartesian coordinates (Angs): C -3.214304 -0.135098 0.404822 C -1.880447 -0.816461 0.283188 C -0.563905 -0.161371 0.042367 O -1.262302 -0.892012 -0.974969 C -0.385750 1.268090 -0.174142 C 0.623074 -0.912819 0.598321 O 1.754516 -0.821541 -0.281802 N 2.676274 0.169830 0.006127 O 2.533482 0.805880 1.013623 O 3.534765 0.250412 -0.811891 O -3.238025 1.094681 -0.278755 H -3.964197 -0.822566 -0.001549 H -3.423935 -0.003536 1.472237 H -1.857134 -1.748140 0.849142 H -4.147991 1.377176 -0.385605 H -1.024739 1.781339 -0.869112 H 0.328757 1.811322 0.422221 H 0.895385 -0.559263 1.588958 H 0.408439 -1.978551 0.623828 Rotational constants (GHz): 3.0100500 0.5432900 0.5152900 Vibrational harmonic frequencies (cm-1): 44.8593 56.5204 70.0485 100.8044 162.5144 190.6422 227.4621 240.9849 271.7229 302.7739 315.9565 409.2074 438.5630 522.1363 558.2123 656.5539 689.6384 703.2201 773.8768 814.0901 850.7187 920.7297 934.8694 944.7963 978.4257 1006.7511 1074.4513 1102.1205 1140.2925 1176.0987 1237.2218 1285.7792 1299.0826 1306.5873 1364.9721 1377.4975 1423.6392 1460.7209 1463.5871 1476.7964 1497.0663 1511.1206 1761.0396 3020.4732 3054.0600 3093.7555 3117.7948 3177.6835 3209.7647 3329.7545 3902.6095 Zero-point correction (Hartree): 0.141360 isoprene1NO3-23epoxy-4-OH-5-yl.mppttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97538825 Electronic state : 2-A Cartesian coordinates (Angs): C -3.042930 0.596426 0.230633 C -1.861076 -0.304208 0.438677 C -0.474027 0.068477 0.045507 O -1.266931 -0.822881 -0.738331 C -0.149001 1.352879 -0.567761 C 0.622721 -0.620928 0.820708 O 1.747753 -0.917582 -0.019872 N 2.768222 0.019943 -0.025911 O 2.689985 0.949176 0.729298 O 3.627851 -0.242140 -0.802581 O -4.177031 -0.158020 -0.141520 H -3.294711 1.097786 1.164593 H -2.807780 1.357573 -0.516413 H -1.981769 -1.040458 1.230205 H -3.980019 -0.611187 -0.966653 H 0.579858 2.002561 -0.112151 H -0.664874 1.662403 -1.461197 H 0.942529 -0.031369 1.675549 H 0.282063 -1.601208 1.144909 Rotational constants (GHz): 3.6321400 0.4860000 0.4706000 Vibrational harmonic frequencies (cm-1): 39.8239 57.4129 80.5229 91.9071 155.7970 186.8612 215.8172 271.0293 289.6026 334.6559 380.4707 417.2794 449.7360 472.3294 535.6657 611.2473 688.9287 712.1530 775.7884 814.3888 868.9325 919.1748 922.0787 940.4182 993.0186 1052.9738 1081.3825 1103.3724 1126.0219 1140.0771 1228.7300 1283.5272 1298.0672 1355.3696 1365.2563 1379.5807 1411.4460 1427.7751 1462.0655 1474.6782 1489.9826 1502.7940 1764.2531 3069.7159 3119.8043 3122.1354 3134.7155 3180.9081 3196.7363 3309.9474 3861.5685 Zero-point correction (Hartree): 0.141629 isoprene1NO3-23epoxy-4-OH-5-yl.mppttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97192962 Electronic state : 2-A Cartesian coordinates (Angs): C -3.018775 0.586843 0.156561 C -1.862765 -0.362915 0.295690 C -0.464281 0.037768 -0.024349 O -1.227329 -0.813444 -0.878188 C -0.143105 1.360811 -0.550412 C 0.613301 -0.681723 0.749003 O 1.774653 -0.912524 -0.063044 N 2.779653 0.036479 0.026674 O 2.656303 0.920652 0.828883 O 3.675063 -0.169931 -0.726020 O -4.237681 -0.090914 -0.066139 H -3.071272 1.222488 1.046839 H -2.861197 1.226574 -0.708513 H -1.996211 -1.137564 1.051041 H -4.495594 -0.561883 0.729535 H 0.575498 1.986603 -0.047644 H -0.651502 1.720099 -1.429594 H 0.892565 -0.142331 1.649954 H 0.275818 -1.684752 0.998771 Rotational constants (GHz): 3.6453000 0.4804600 0.4648900 Vibrational harmonic frequencies (cm-1): 34.6426 56.6466 71.6972 92.3715 150.3921 185.8981 210.7300 260.1221 268.7082 292.0723 344.1086 413.8046 443.9099 472.0999 528.4716 606.8600 689.0513 706.8943 778.7025 814.6126 878.1857 919.3943 923.7776 941.7863 996.6112 1041.4389 1078.0782 1102.7689 1105.9078 1145.2965 1220.5933 1285.6422 1303.8257 1359.7284 1371.7328 1380.2900 1402.7073 1427.0390 1461.5498 1474.8053 1491.3779 1495.5276 1763.6417 3039.9615 3097.0933 3118.5737 3147.6559 3178.3008 3198.1561 3311.2613 3882.0655 Zero-point correction (Hartree): 0.141170 isoprene1NO3-23epoxy-4-OH-5-yl.mpttmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97313531 Electronic state : 2-A Cartesian coordinates (Angs): C 3.262635 0.040895 0.230805 C 1.845031 -0.327697 0.577550 C 0.665663 0.350102 -0.023465 O 1.098396 0.602528 1.323555 C 0.786334 1.449319 -0.968092 C -0.581103 -0.484687 -0.119056 O -1.683427 0.425195 0.032901 N -2.921794 -0.180346 -0.036638 O -2.946828 -1.367939 -0.207020 O -3.826700 0.582050 0.084844 O 3.773032 -0.803183 -0.780387 H 3.303556 1.058183 -0.150764 H 3.873846 0.001478 1.137032 H 1.709642 -1.365443 0.882170 H 4.013205 -1.651656 -0.401998 H 1.517553 2.223926 -0.812669 H 0.106495 1.522239 -1.800842 H -0.648140 -0.976000 -1.089253 H -0.610749 -1.227095 0.675195 Rotational constants (GHz): 3.0875500 0.4681100 0.4514200 Vibrational harmonic frequencies (cm-1): 41.3579 59.1861 63.3225 83.8977 158.9893 165.9655 188.1972 199.4539 265.4549 274.5121 367.6915 412.0535 422.4666 468.6463 520.8994 579.6777 637.5729 732.1811 799.2154 822.5829 860.7516 946.7099 955.3102 964.5994 1003.1133 1059.4489 1081.9080 1089.5620 1121.7428 1158.3966 1220.4440 1267.5189 1296.2291 1354.2741 1376.4153 1379.9236 1392.7549 1436.7708 1476.5304 1496.4097 1501.2693 1510.3547 1759.6791 3054.8743 3095.3970 3099.0422 3149.4451 3159.2764 3202.3673 3311.8512 3889.6311 Zero-point correction (Hartree): 0.141099 isoprene1NO3-23epoxy-4-OH-5-yl.mpttmph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97539216 Electronic state : 2-A Cartesian coordinates (Angs): C 3.264992 -0.080176 0.286445 C 1.851659 -0.442771 0.661249 C 0.700100 0.280166 0.056402 O 1.110940 0.488624 1.414183 C 0.892558 1.386457 -0.872200 C -0.569336 -0.511399 -0.088157 O -1.643005 0.434027 0.049025 N -2.900392 -0.126296 -0.068594 O -2.960565 -1.308647 -0.262391 O -3.780589 0.665822 0.040739 O 3.622090 -0.667182 -0.946543 H 3.371767 1.006576 0.273382 H 3.957450 -0.474082 1.028913 H 1.690466 -1.483496 0.931731 H 3.078270 -0.275126 -1.636838 H 1.637557 2.138250 -0.671582 H 0.207714 1.527800 -1.692668 H -0.627729 -0.985524 -1.067627 H -0.643561 -1.265152 0.692301 Rotational constants (GHz): 3.0811500 0.4760900 0.4668300 Vibrational harmonic frequencies (cm-1): 43.7101 58.8945 77.5863 94.0488 160.9553 176.2323 217.3807 262.1260 268.7562 358.7096 370.8980 413.5888 436.3416 470.0660 542.0923 597.5879 636.4365 733.5954 801.1710 821.9901 859.7852 944.5974 952.1051 963.3483 1000.2773 1070.6476 1084.8974 1098.6757 1113.7604 1150.5724 1219.4350 1266.7919 1293.5688 1343.9012 1364.7838 1376.4792 1410.5899 1436.0627 1472.7560 1489.0046 1500.9112 1521.2872 1761.7904 3073.5953 3095.2366 3122.2838 3137.1719 3160.2659 3196.0988 3305.3954 3849.8184 Zero-point correction (Hartree): 0.141652 isoprene1NO3-23epoxy-4-OH-5-yl.mpttmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97396524 Electronic state : 2-A Cartesian coordinates (Angs): C 3.256949 0.016483 0.257105 C 1.842656 -0.337523 0.610279 C 0.673692 0.336154 -0.013815 O 1.100941 0.617128 1.328976 C 0.810665 1.409546 -0.985655 C -0.577650 -0.492460 -0.098033 O -1.674692 0.429008 0.023527 N -2.916762 -0.168309 -0.042432 O -2.950129 -1.359159 -0.185631 O -3.816851 0.603779 0.053725 O 3.649547 -0.874419 -0.768076 H 3.312633 1.058245 -0.064371 H 3.879963 -0.100777 1.149179 H 1.706978 -1.367242 0.932986 H 4.584737 -0.763279 -0.949263 H 1.547754 2.181329 -0.844938 H 0.135530 1.467938 -1.823340 H -0.640813 -1.006879 -1.056325 H -0.617846 -1.215070 0.713644 Rotational constants (GHz): 3.0860800 0.4723600 0.4566400 Vibrational harmonic frequencies (cm-1): 37.4511 56.8645 62.0030 84.5904 157.4349 162.0847 187.4346 225.9865 265.5600 279.0784 368.8398 410.7614 422.5587 469.6368 521.9533 582.5225 636.7835 733.3316 797.8884 822.7594 861.0758 947.2481 965.0095 974.4751 1003.3285 1061.8817 1084.9940 1114.8017 1133.9763 1147.1930 1248.2414 1256.4989 1268.8770 1294.3696 1357.1173 1376.7273 1421.9915 1442.5002 1476.0716 1501.0965 1509.6206 1527.9960 1759.2120 3043.2717 3092.6867 3097.8867 3130.4147 3161.6702 3201.5678 3311.0745 3900.2356 Zero-point correction (Hartree): 0.141152 isoprene1NO3-23epoxy-4-OH-5-yl.mpttppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97653261 Electronic state : 2-A Cartesian coordinates (Angs): C 3.257204 -0.613978 -0.251263 C 1.802204 -0.895743 0.061567 C 0.699280 0.060709 -0.196023 O 1.249352 -0.159824 1.129573 C 0.907298 1.357553 -0.821233 C -0.664903 -0.550911 -0.361284 O -1.596506 0.411407 0.158173 N -2.917195 0.017714 0.066632 O -3.139589 -1.058408 -0.414963 O -3.679586 0.825611 0.491251 O 3.669511 0.661438 0.167109 H 3.861062 -1.392529 0.226728 H 3.420674 -0.680598 -1.327742 H 1.542955 -1.952500 0.058666 H 3.250734 0.838656 1.017115 H 0.082851 1.839223 -1.321446 H 1.861548 1.849613 -0.751651 H -0.885653 -0.736777 -1.411970 H -0.745759 -1.476656 0.204141 Rotational constants (GHz): 3.5720000 0.4805700 0.4589600 Vibrational harmonic frequencies (cm-1): 48.4241 58.2773 84.8130 118.4279 156.7581 207.9850 213.7632 252.0219 252.4964 317.4227 377.1824 414.7053 427.0909 538.7632 569.3808 633.9077 692.1250 731.2857 767.3477 822.3328 848.8373 932.4170 957.3933 964.5907 982.3249 1017.0630 1082.2304 1096.2761 1140.9088 1168.2222 1240.4136 1271.1200 1296.1708 1356.6733 1362.7980 1378.6651 1435.2483 1439.6964 1473.3915 1483.2510 1501.1537 1515.0839 1761.1952 3033.0133 3095.1697 3103.2543 3121.3392 3158.4039 3199.9866 3316.8996 3828.7354 Zero-point correction (Hartree): 0.141808 isoprene1NO3-23epoxy-4-OH-5-yl.mpttptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97112622 Electronic state : 2-A Cartesian coordinates (Angs): C 3.250788 -0.683929 -0.171037 C 1.787209 -0.878835 0.113754 C 0.695683 0.108632 -0.099395 O 1.209393 -0.217949 1.207664 C 0.895241 1.464667 -0.586189 C -0.655396 -0.498902 -0.372809 O -1.621267 0.401603 0.195076 N -2.929119 0.000468 0.021976 O -3.119052 -1.030041 -0.563633 O -3.720458 0.755162 0.490955 O 3.628019 0.669799 -0.091668 H 3.800301 -1.285755 0.560432 H 3.454810 -1.097040 -1.165097 H 1.504494 -1.928040 0.023933 H 4.577302 0.725883 0.028650 H 0.119553 1.933394 -1.169721 H 1.775034 2.012821 -0.304707 H -0.835001 -0.590415 -1.443656 H -0.746884 -1.472507 0.103227 Rotational constants (GHz): 3.5463900 0.4782400 0.4552600 Vibrational harmonic frequencies (cm-1): 47.7215 58.3778 78.4892 108.1506 154.6477 160.7682 183.4970 219.1357 249.3108 267.8538 315.7417 379.4609 418.8770 521.0153 545.7072 635.3377 685.3269 737.7864 779.0619 823.1164 849.9250 930.4704 956.3924 966.5499 983.4753 1018.0206 1085.4158 1105.4140 1142.1578 1174.4181 1241.9676 1271.4817 1296.2044 1310.3964 1361.7117 1377.1563 1436.4672 1460.9994 1470.9666 1500.0965 1502.7813 1512.7617 1757.3100 3024.5942 3058.8659 3093.7956 3097.1698 3158.9498 3205.5475 3329.6538 3906.5964 Zero-point correction (Hartree): 0.141149 isoprene1NO3-23epoxy-4-OH-5-yl.mptttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97568599 Electronic state : 2-A Cartesian coordinates (Angs): C 3.210355 0.014448 -0.460907 C 1.833081 -0.501622 -0.163473 C 0.617153 0.354943 -0.181612 O 1.248625 -0.042452 1.041432 C 0.650995 1.774142 -0.509520 C -0.673084 -0.365092 -0.467398 O -1.692502 0.349391 0.249748 N -2.961001 -0.172849 0.087183 O -3.073308 -1.139444 -0.614512 O -3.796748 0.427383 0.683293 O 4.161487 -0.621273 0.366799 H 3.480921 -0.226048 -1.488469 H 3.242142 1.099148 -0.341041 H 1.699483 -1.566770 -0.338507 H 3.945633 -0.422786 1.282786 H -0.135336 2.208779 -1.104646 H 1.412703 2.410134 -0.092065 H -0.901615 -0.350325 -1.532772 H -0.628358 -1.391934 -0.112185 Rotational constants (GHz): 3.5173300 0.4489400 0.4326700 Vibrational harmonic frequencies (cm-1): 43.2665 56.4847 70.2335 112.2328 129.0766 154.5100 203.2910 245.9313 254.5549 314.2951 385.6020 401.4613 435.5092 476.2845 526.7784 610.0694 656.7825 745.4850 791.7886 822.0841 875.0915 914.3657 948.9682 965.5559 1002.9010 1062.7049 1083.4548 1103.0249 1128.2029 1139.1005 1229.7813 1264.3384 1298.0159 1348.2996 1364.4130 1380.3507 1411.9939 1437.9645 1473.4976 1493.5843 1500.6586 1503.5126 1762.0478 3074.4565 3095.5529 3121.1466 3134.8072 3161.2680 3199.1635 3309.9184 3860.7019 Zero-point correction (Hartree): 0.141439 isoprene1NO3-23epoxy-4-OH-5-yl.mptttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97233764 Electronic state : 2-A Cartesian coordinates (Angs): C 3.195769 0.075086 -0.385529 C 1.837714 -0.456205 -0.021740 C 0.606066 0.371009 -0.127961 O 1.210198 0.054036 1.130746 C 0.641043 1.767080 -0.543280 C -0.664288 -0.382956 -0.411671 O -1.717038 0.358477 0.225925 N -2.971702 -0.192110 0.054258 O -3.046999 -1.203834 -0.586709 O -3.836042 0.432170 0.580848 O 4.229644 -0.611720 0.287745 H 3.322910 0.024592 -1.472144 H 3.273814 1.116189 -0.081833 H 1.721121 -1.532516 -0.149215 H 4.289543 -1.510661 -0.043797 H -0.135000 2.161983 -1.178254 H 1.391105 2.430439 -0.147272 H -0.858724 -0.437070 -1.482556 H -0.618784 -1.385308 0.007900 Rotational constants (GHz): 3.5161800 0.4455300 0.4266100 Vibrational harmonic frequencies (cm-1): 41.8552 57.2897 69.4472 102.6295 140.1031 161.8173 206.6121 230.7202 254.6405 269.7739 316.0371 394.4971 433.4020 476.7218 522.4866 605.4868 653.6476 742.7092 797.5692 821.8738 882.1903 916.5826 950.7302 966.4881 1005.2145 1047.8631 1086.1984 1103.7239 1107.6476 1145.0548 1221.6000 1266.2096 1302.1233 1351.7125 1371.0521 1381.0747 1404.2033 1437.4749 1474.3347 1491.6160 1498.5242 1502.0523 1760.4278 3040.3782 3094.0825 3099.3418 3148.7546 3159.2170 3198.3156 3308.9201 3882.5005 Zero-point correction (Hartree): 0.141030 isoprene1NO3-23epoxy-4-OH-5-yl.mpttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97322676 Electronic state : 2-A Cartesian coordinates (Angs): C 3.186944 0.095224 -0.352323 C 1.837934 -0.446692 0.013864 C 0.605933 0.372152 -0.111126 O 1.199459 0.073115 1.157752 C 0.643333 1.762365 -0.546247 C -0.659197 -0.389180 -0.396452 O -1.719871 0.359341 0.220327 N -2.972004 -0.193813 0.042178 O -3.040499 -1.213197 -0.587023 O -3.842388 0.436648 0.551890 O 4.149685 -0.783585 0.195433 H 3.269079 0.141094 -1.443905 H 3.291166 1.104752 0.050475 H 1.747949 -1.524135 -0.103499 H 5.029712 -0.443173 0.022710 H -0.134695 2.152444 -1.181780 H 1.397588 2.428274 -0.162329 H -0.843148 -0.459218 -1.468194 H -0.614396 -1.385127 0.037954 Rotational constants (GHz): 3.4903200 0.4477800 0.4276600 Vibrational harmonic frequencies (cm-1): 42.1527 58.6525 72.1134 100.7509 139.9823 157.3206 206.8898 225.1011 249.3352 264.2619 317.6836 393.1780 428.9891 474.7285 519.0513 604.9537 651.1508 742.0539 796.4517 822.2700 881.2411 926.0176 953.1350 969.1407 1005.0926 1082.5103 1087.0672 1095.7450 1106.7915 1148.8579 1245.0201 1264.7845 1276.0653 1304.1631 1349.0165 1374.8481 1418.8466 1443.8930 1474.2260 1500.5199 1507.0914 1513.4349 1759.8469 3030.1541 3090.5888 3095.6554 3133.9588 3160.7469 3197.4479 3307.6354 3895.6216 Zero-point correction (Hartree): 0.140942 isoprene1NO3-23epoxy-4-OH-5-yl.mtmmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97591388 Electronic state : 2-A Cartesian coordinates (Angs): C 2.644708 -0.144583 1.118014 C 1.567768 0.704622 0.477154 C 0.571622 0.201913 -0.494583 O 1.738771 0.977141 -0.898460 C 0.500599 -1.190979 -0.903368 C -0.687470 1.028460 -0.623987 O -1.585406 0.769265 0.466745 N -2.559071 -0.194935 0.247509 O -2.645539 -0.674146 -0.847271 O -3.211558 -0.413720 1.216200 O 3.300370 -0.984083 0.201777 H 3.358420 0.527843 1.605553 H 2.201144 -0.774552 1.889972 H 1.264568 1.562279 1.074026 H 3.412702 -0.488520 -0.617226 H 1.340498 -1.845896 -0.746583 H -0.385291 -1.552762 -1.399314 H -0.442811 2.082642 -0.518865 H -1.192194 0.861251 -1.571426 Rotational constants (GHz): 2.4921200 0.5683400 0.5652600 Vibrational harmonic frequencies (cm-1): 27.0013 58.2468 95.8423 105.5235 178.1151 195.0428 235.1088 254.4926 304.2519 346.5675 413.2267 444.3481 467.2174 484.1695 605.9731 667.2786 686.9564 691.9320 759.8472 813.9461 818.5159 921.1147 935.8734 949.9000 983.1229 994.9832 1073.8470 1095.6439 1145.5607 1167.4453 1243.5213 1282.5997 1308.2104 1354.2735 1368.3649 1379.5322 1421.0281 1441.4482 1471.7631 1479.9615 1498.7193 1516.3632 1766.5904 3035.5737 3104.9206 3120.9626 3123.2885 3179.2365 3198.5017 3311.7082 3828.9906 Zero-point correction (Hartree): 0.142059 isoprene1NO3-23epoxy-4-OH-5-yl.mtmtmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97300737 Electronic state : 2-A Cartesian coordinates (Angs): C 2.201817 1.074587 -0.200603 C 1.250624 0.046175 -0.736469 C 0.677052 -1.021408 0.130336 O 1.705385 -1.280527 -0.841600 C 1.069402 -1.193461 1.520757 C -0.692529 -1.553422 -0.260783 O -1.557775 -0.565067 -0.836084 N -1.984914 0.397128 0.066414 O -2.628825 1.259228 -0.438310 O -1.675768 0.249947 1.215136 O 1.398682 2.152163 0.238018 H 2.794157 0.649464 0.612252 H 2.882345 1.381919 -1.000678 H 0.636203 0.387899 -1.564887 H 1.955536 2.894308 0.480488 H 0.314900 -1.242669 2.287990 H 2.112350 -1.199959 1.789392 H -0.583428 -2.270268 -1.071010 H -1.189442 -2.021373 0.584852 Rotational constants (GHz): 1.5361800 0.9087600 0.7373600 Vibrational harmonic frequencies (cm-1): 28.9982 50.7197 54.9865 90.3793 142.9918 177.4152 234.9865 254.4447 297.3909 344.5790 385.2166 415.0997 450.0287 489.0638 542.6047 569.8609 659.8959 721.5234 751.8710 820.0144 830.0976 927.0789 955.6261 973.2204 999.5438 1056.6687 1085.0033 1113.5944 1129.3337 1148.3467 1242.8182 1256.0949 1280.6154 1300.2295 1344.1484 1382.5381 1418.6473 1430.5121 1465.7400 1487.7221 1501.5086 1527.4991 1767.1380 3041.0570 3090.0701 3117.3456 3144.5230 3175.0950 3200.2046 3312.1995 3901.4917 Zero-point correction (Hartree): 0.141446 isoprene1NO3-23epoxy-4-OH-5-yl.mtmtppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97591390 Electronic state : 2-A Cartesian coordinates (Angs): C 2.644640 -0.143470 1.118196 C 1.567660 0.705034 0.476512 C 0.571589 0.201390 -0.494838 O 1.738728 0.976300 -0.899333 C 0.500639 -1.191871 -0.902345 C -0.687499 1.027824 -0.625122 O -1.585414 0.769816 0.465904 N -2.558985 -0.194725 0.247745 O -2.645448 -0.675078 -0.846531 O -3.211452 -0.412486 1.216676 O 3.300337 -0.983839 0.202784 H 3.358332 0.529489 1.605016 H 2.201128 -0.772662 1.890806 H 1.264377 1.563217 1.072579 H 3.412646 -0.489082 -0.616707 H -0.385305 -1.554199 -1.397790 H 1.340597 -1.846583 -0.745036 H -0.442806 2.082105 -0.521126 H -1.192237 0.859635 -1.572375 Rotational constants (GHz): 2.4920200 0.5683700 0.5652800 Vibrational harmonic frequencies (cm-1): 26.9769 58.2455 95.8523 105.5071 178.1053 195.0057 235.1476 254.5386 304.2356 346.5977 413.4786 444.3401 467.2234 484.1660 605.9374 667.2931 686.9577 691.9332 759.8384 813.9518 818.5168 921.1227 935.8714 949.8924 983.1027 994.9836 1073.8566 1095.6374 1145.5570 1167.4533 1243.5070 1282.5867 1308.1977 1354.2679 1368.3590 1379.5367 1421.0398 1441.4296 1471.7319 1479.9578 1498.7050 1516.3624 1766.6236 3035.6430 3104.9867 3121.0090 3123.3633 3179.2712 3198.4884 3311.6844 3828.9817 Zero-point correction (Hartree): 0.142060 isoprene1NO3-23epoxy-4-OH-5-yl.mtptmmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97519518 Electronic state : 2-A Cartesian coordinates (Angs): C 2.443818 0.872505 -0.067573 C 1.467938 -0.092547 -0.683821 C 0.602227 -0.955643 0.150516 O 1.733428 -1.475405 -0.577076 C 0.671682 -0.961111 1.601716 C -0.698819 -1.428918 -0.458388 O -1.845136 -0.838242 0.169185 N -2.045802 0.500865 -0.119139 O -1.335413 1.006358 -0.944380 O -2.935100 0.983858 0.502467 O 1.778233 1.996657 0.471215 H 2.970895 0.390876 0.752989 H 3.188193 1.171172 -0.811913 H 1.053942 0.208759 -1.643588 H 1.196441 2.377103 -0.192947 H -0.208720 -1.184175 2.182437 H 1.589795 -0.716400 2.107620 H -0.716097 -1.256480 -1.531971 H -0.843007 -2.488426 -0.254629 Rotational constants (GHz): 1.6830700 0.8432300 0.6883600 Vibrational harmonic frequencies (cm-1): 48.4010 56.5801 72.9968 89.8242 145.5502 174.9454 234.7534 271.4277 278.3053 342.2604 370.8038 405.6993 443.9359 476.1983 538.0904 564.6284 661.0123 704.2559 769.4899 820.4623 833.8228 927.7194 952.5634 964.5336 1009.6474 1049.6973 1066.5096 1094.7097 1134.8830 1161.2580 1216.7545 1278.0702 1315.4358 1346.2872 1370.6004 1377.3521 1408.7672 1421.5476 1475.6599 1488.0972 1497.1944 1527.4599 1764.1635 3048.4597 3108.4459 3123.5153 3143.9742 3165.1043 3200.2485 3309.4530 3863.9421 Zero-point correction (Hartree): 0.141510 isoprene1NO3-23epoxy-4-OH-5-yl.mtptmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97664574 Electronic state : 2-A Cartesian coordinates (Angs): C 2.542526 0.727654 0.052241 C 1.556441 -0.189024 -0.614689 C 0.532958 -0.938501 0.156723 O 1.690964 -1.578465 -0.407573 C 0.440220 -0.868335 1.605612 C -0.723791 -1.355738 -0.579535 O -1.922036 -0.823242 -0.001595 N -2.058650 0.550147 -0.111338 O -1.213009 1.144018 -0.722060 O -3.028350 0.968370 0.432998 O 2.016853 2.033751 0.132893 H 2.820818 0.332508 1.032115 H 3.449704 0.793183 -0.547888 H 1.272723 0.101534 -1.623173 H 1.139084 1.993609 0.525935 H -0.509547 -1.007559 2.096603 H 1.328793 -0.748458 2.201969 H -0.663736 -1.099284 -1.635170 H -0.872779 -2.428367 -0.470442 Rotational constants (GHz): 1.7454500 0.8218100 0.6624300 Vibrational harmonic frequencies (cm-1): 47.5880 56.7188 76.4901 77.7187 153.4166 209.8308 240.9172 283.9529 320.4497 339.9827 360.0895 403.1444 442.1215 479.6003 536.7972 566.0490 659.0845 706.2303 770.1520 822.1866 833.9123 929.1455 942.0167 963.0264 1016.8587 1050.0469 1084.1355 1115.7289 1122.8595 1162.5154 1222.8812 1278.2689 1309.4026 1332.9124 1353.4882 1375.3265 1411.6821 1424.8793 1474.7131 1486.0589 1493.2291 1526.7248 1762.9919 3066.3756 3107.1759 3117.1868 3138.7280 3163.3375 3199.1910 3307.7394 3847.2431 Zero-point correction (Hartree): 0.141639 isoprene1NO3-23epoxy-4-OH-5-yl.mtptmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97430201 Electronic state : 2-A Cartesian coordinates (Angs): C 2.478977 0.823777 -0.049377 C 1.433428 -0.048244 -0.679804 C 0.599975 -0.974435 0.125906 O 1.686203 -1.436841 -0.695845 C 0.741703 -1.108866 1.566394 C -0.733588 -1.395182 -0.450827 O -1.835628 -0.797780 0.241137 N -2.094667 0.525057 -0.099209 O -1.479576 0.995794 -1.011269 O -2.936526 1.018785 0.579391 O 1.814882 1.985764 0.405261 H 2.964966 0.284689 0.766806 H 3.240051 1.065499 -0.797504 H 0.979655 0.349380 -1.582304 H 2.460924 2.644713 0.666513 H 1.705043 -1.006465 2.035806 H -0.130718 -1.277165 2.176744 H -0.783837 -1.185551 -1.516044 H -0.891242 -2.458592 -0.278695 Rotational constants (GHz): 1.6589400 0.8159500 0.6725500 Vibrational harmonic frequencies (cm-1): 30.3135 54.4468 58.0595 89.3116 132.7721 174.3674 236.0990 264.2327 283.3110 338.4847 370.0687 418.3352 434.3587 485.2248 531.9937 550.6318 663.1248 697.7297 763.1021 818.7157 835.7860 921.5915 954.4737 966.5163 1012.6364 1051.9665 1079.5275 1115.5401 1136.8142 1146.1918 1242.5567 1257.4135 1280.3089 1308.9693 1356.6808 1374.9297 1417.1331 1433.8656 1473.4937 1487.8995 1505.5129 1532.1975 1770.9729 3042.4004 3086.2288 3109.4780 3154.2152 3168.9844 3200.6107 3310.3344 3896.8999 Zero-point correction (Hartree): 0.141307 isoprene1NO3-23epoxy-4-OH-5-yl.mtptppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.10231608 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.99432681 T1 diagnostic: 0.020107 E(MP2/Aug-CC-pVTZ) (Hartree): -624.97160981 E(MP3/Aug-CC-pVTZ) (Hartree): -624.97507259 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.97854482 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.98002089 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74043175 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73227022 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97840254 Electronic state : 2-A Cartesian coordinates (Angs): C -2.321374 -1.233285 -0.066704 C -1.278123 -0.360605 -0.728095 C -0.507108 0.690537 -0.028641 O -1.632639 0.999503 -0.894423 C -0.627925 0.952234 1.395123 C 0.770577 1.169666 -0.685165 O 1.943753 0.853552 0.073410 N 2.305688 -0.483536 0.052922 O 1.670717 -1.220026 -0.649083 O 3.234864 -0.725826 0.752791 O -3.189207 -0.512388 0.771873 H -2.882391 -1.746958 -0.854434 H -1.826399 -1.993788 0.538476 H -0.792311 -0.812076 -1.588634 H -3.388540 0.322398 0.333472 H -1.517873 0.665720 1.928337 H 0.187576 1.429734 1.915054 H 0.856969 0.791776 -1.701098 H 0.786967 2.258139 -0.697275 Rotational constants (GHz): 2.2530800 0.6590300 0.6200000 Vibrational harmonic frequencies (cm-1): 46.0423 58.8389 89.1358 114.3915 181.9961 198.9914 241.2576 275.3415 289.5086 371.3770 393.6248 408.4587 459.7247 477.1294 580.4305 660.9403 685.6160 706.5298 766.4803 812.4537 823.1892 927.0422 932.5543 951.2824 987.9631 1007.8931 1064.3557 1101.5849 1149.2336 1165.2181 1241.8548 1281.7205 1310.8880 1358.9411 1362.2563 1376.8053 1420.1482 1439.3224 1470.7083 1478.8248 1489.1731 1515.3092 1765.6478 3035.4156 3104.6584 3109.5312 3142.5978 3166.3749 3193.0264 3308.6381 3832.9013 Zero-point correction (Hartree): 0.142006 isoprene1NO3-23epoxy-4-OH-5-yl.mtptpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97329782 Electronic state : 2-A Cartesian coordinates (Angs): C -2.329573 -1.157580 -0.295372 C -1.294642 -0.191456 -0.796921 C -0.506589 0.772137 0.009894 O -1.602011 1.181442 -0.837072 C -0.642472 0.954352 1.444899 C 0.805276 1.241728 -0.586513 O 1.949478 0.804969 0.159140 N 2.253013 -0.538198 0.026184 O 1.611163 -1.179922 -0.758052 O 3.149133 -0.885902 0.726015 O -2.974506 -0.680801 0.863123 H -3.050009 -1.310332 -1.106087 H -1.823633 -2.111405 -0.110033 H -0.794044 -0.567205 -1.687160 H -3.748819 -1.219538 1.034057 H -1.592062 0.790172 1.920317 H 0.211942 1.278975 2.017507 H 0.894033 0.948342 -1.629728 H 0.873447 2.325009 -0.503315 Rotational constants (GHz): 2.0774700 0.6810200 0.6351000 Vibrational harmonic frequencies (cm-1): 46.3977 54.1350 83.1445 96.2572 167.8843 186.3528 209.1058 217.4186 268.9825 296.6498 364.3850 397.6459 452.4448 466.9449 553.6592 660.7036 666.3927 709.4626 774.1283 816.4426 824.1531 926.8284 936.1878 950.9188 996.8216 1011.0739 1064.9719 1116.3623 1143.8993 1178.3313 1233.0676 1283.4870 1296.0819 1312.3715 1363.4345 1375.9953 1419.8363 1459.5987 1468.3140 1488.5085 1502.2504 1512.9811 1761.9199 3024.0504 3058.1939 3108.4536 3120.5958 3165.6410 3201.5416 3327.0662 3903.6738 Zero-point correction (Hartree): 0.141304 isoprene1NO3-23epoxy-4-OH-5-yl.mtpttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97694012 Electronic state : 2-A Cartesian coordinates (Angs): C -2.328648 -0.812709 0.610500 C -1.338210 -0.215005 -0.343497 C -0.390214 0.867750 0.019456 O -1.588279 1.129833 -0.726310 C -0.296391 1.435757 1.355958 C 0.834004 1.038810 -0.856726 O 2.052299 0.715344 -0.176930 N 2.276657 -0.641866 0.004430 O 3.253493 -0.869600 0.641602 O 1.495380 -1.404635 -0.489314 O -3.541675 -1.099801 -0.054673 H -1.945962 -1.760417 0.987370 H -2.493465 -0.144684 1.458401 H -1.046583 -0.860722 -1.166669 H -3.893202 -0.277314 -0.407781 H -1.181993 1.580870 1.950768 H 0.661945 1.738436 1.746106 H 0.741398 0.466936 -1.776636 H 0.968271 2.093201 -1.091709 Rotational constants (GHz): 2.1177500 0.6435100 0.5742900 Vibrational harmonic frequencies (cm-1): 42.3571 60.2947 67.4820 106.0655 143.5261 186.1680 207.1017 273.9249 294.4127 382.4814 391.1614 400.5825 441.3114 492.1442 527.5210 561.1120 662.2699 707.3462 803.0216 821.8089 834.0050 911.6345 928.9834 959.0674 1012.0269 1048.7866 1077.4833 1104.2580 1124.8449 1149.7222 1231.1747 1279.0068 1309.4768 1349.7637 1360.6837 1381.4373 1410.2895 1425.0354 1470.3572 1486.3144 1494.0659 1502.5362 1767.9123 3071.9621 3110.5257 3127.1032 3149.7958 3168.6740 3198.6596 3309.0063 3862.4552 Zero-point correction (Hartree): 0.141677 isoprene1NO3-23epoxy-4-OH-5-yl.mtpttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97438628 Electronic state : 2-A Cartesian coordinates (Angs): C -2.330597 -0.674347 0.611732 C -1.366800 -0.078501 -0.374065 C -0.367397 0.949797 0.006632 O -1.544334 1.272346 -0.747381 C -0.269705 1.482793 1.357068 C 0.876200 1.070841 -0.848103 O 2.065182 0.664428 -0.158216 N 2.204922 -0.703815 0.008430 O 1.389795 -1.414046 -0.510490 O 3.153746 -0.998941 0.660318 O -3.470486 -1.216473 -0.023138 H -1.807295 -1.429326 1.207875 H -2.695594 0.100069 1.282577 H -1.088588 -0.734111 -1.196663 H -3.219646 -2.003868 -0.511710 H -1.158944 1.644972 1.942588 H 0.692593 1.742451 1.767995 H 0.766347 0.524324 -1.781482 H 1.075234 2.120188 -1.058514 Rotational constants (GHz): 1.9558200 0.6688900 0.5827100 Vibrational harmonic frequencies (cm-1): 39.6175 56.0781 66.2150 101.2063 147.7398 176.7336 197.8336 258.0296 275.2705 297.4677 382.6252 396.5973 445.1846 489.7232 510.6831 557.6692 662.5845 707.2829 799.2032 822.4335 847.3460 913.3519 930.8747 962.4166 1014.7619 1047.2535 1063.3015 1100.8580 1114.4234 1151.7477 1223.2069 1278.6868 1312.8047 1353.3012 1369.0408 1382.3949 1403.2412 1423.8660 1471.5514 1488.3624 1490.4848 1500.3742 1764.9364 3041.3770 3110.5091 3121.0157 3145.4262 3168.2624 3197.6766 3307.5250 3882.1948 Zero-point correction (Hartree): 0.141184 isoprene1NO3-23epoxy-4-OH-5-yl.mtpttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97467066 Electronic state : 2-A Cartesian coordinates (Angs): C -2.336966 -0.676743 0.584802 C -1.380397 -0.057466 -0.386339 C -0.362256 0.936176 0.027706 O -1.541370 1.312564 -0.697243 C -0.239847 1.406791 1.399384 C 0.872890 1.075966 -0.837133 O 2.071476 0.665799 -0.167124 N 2.208344 -0.703952 -0.005364 O 1.380567 -1.408561 -0.509984 O 3.167829 -1.003703 0.629462 O -3.396364 -1.234137 -0.168875 H -1.805827 -1.448280 1.152915 H -2.700672 0.085780 1.277014 H -1.136215 -0.688186 -1.236076 H -4.022885 -1.654350 0.423540 H -1.119961 1.554782 2.002263 H 0.730030 1.640698 1.807909 H 0.755793 0.543483 -1.777773 H 1.063671 2.129700 -1.032645 Rotational constants (GHz): 1.9767200 0.6692900 0.5845300 Vibrational harmonic frequencies (cm-1): 38.1002 58.4620 67.0415 101.2052 148.0858 175.3185 199.8227 252.5618 277.4479 303.1530 377.9969 396.1436 444.6719 492.6366 504.8652 557.5428 661.6144 708.4879 800.9439 822.6859 840.6755 919.9120 933.0054 961.8518 1018.7042 1059.9339 1079.3639 1103.0133 1114.2338 1156.5111 1245.3041 1278.3355 1278.7552 1314.6488 1351.0052 1373.0719 1413.0419 1435.4644 1470.9360 1488.8336 1506.1341 1513.9695 1765.2444 3032.8784 3087.4226 3110.0379 3151.0251 3167.9566 3196.4026 3306.1569 3894.7541 Zero-point correction (Hartree): 0.141149 isoprene1NO3-23epoxy-4-OH-5-yl.mttmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97267462 Electronic state : 2-A Cartesian coordinates (Angs): C 2.980606 0.477797 -0.254911 C 1.700490 -0.184762 -0.687568 C 0.734675 -0.773220 0.273907 O 1.615435 -1.583051 -0.519371 C 0.945628 -0.762751 1.712000 C -0.695844 -0.887733 -0.193252 O -1.336333 0.325613 0.229184 N -2.684625 0.382349 -0.071150 O -3.157462 -0.549218 -0.659285 O -3.207505 1.382953 0.303713 O 2.793974 1.855590 -0.014172 H 3.328745 0.036800 0.675917 H 3.750528 0.301172 -1.012170 H 1.283526 0.182657 -1.624943 H 2.655914 2.315219 -0.845509 H 0.116589 -0.559841 2.370403 H 1.930083 -0.901192 2.125091 H -0.738496 -0.980067 -1.276543 H -1.192709 -1.742261 0.264197 Rotational constants (GHz): 2.0621400 0.5635100 0.5076400 Vibrational harmonic frequencies (cm-1): 30.1473 48.4750 60.6040 84.3215 139.7784 155.9211 192.3903 206.1376 263.7201 279.1570 366.7879 413.7145 431.0069 471.5601 531.0872 555.2643 646.5940 734.3330 784.5599 822.1649 849.9473 949.7382 958.8725 974.3652 1011.1063 1056.3717 1081.6958 1097.2377 1127.0517 1158.4093 1218.0715 1248.1200 1303.1647 1350.4652 1374.2111 1377.9485 1397.6707 1430.1721 1473.4320 1495.1367 1515.2687 1519.8159 1761.8535 3047.5893 3096.2708 3101.7078 3147.6523 3156.5218 3197.5105 3308.3291 3884.9357 Zero-point correction (Hartree): 0.140992 isoprene1NO3-23epoxy-4-OH-5-yl.mttpptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97162370 Electronic state : 2-A Cartesian coordinates (Angs): C -2.786023 -0.641924 -0.931438 C -1.550902 0.208430 -0.834457 C -0.716469 0.437707 0.372755 O -1.618631 1.432354 -0.145341 C -0.991321 -0.117397 1.687480 C 0.722886 0.814665 0.109257 O 1.441593 -0.428810 0.059705 N 2.803293 -0.285242 -0.122952 O 3.230095 0.829039 -0.238035 O 3.386614 -1.322560 -0.145407 O -3.463495 -0.720751 0.300506 H -3.426151 -0.195271 -1.699754 H -2.478372 -1.632441 -1.283645 H -1.023617 0.259012 -1.786816 H -4.343689 -1.070570 0.152436 H -0.163131 -0.403288 2.316445 H -2.004560 -0.258805 2.015663 H 0.817565 1.340537 -0.838417 H 1.120453 1.434456 0.911738 Rotational constants (GHz): 2.7346200 0.5084300 0.4930000 Vibrational harmonic frequencies (cm-1): 41.7747 56.4000 65.0200 116.6652 155.6796 168.4211 186.4877 213.9679 254.8579 260.0934 325.8928 381.6211 454.9706 475.1993 545.6935 641.8109 680.4242 733.0864 784.7970 822.5181 835.7062 939.3688 952.2174 971.1665 998.6665 1011.8213 1093.2396 1105.9038 1141.5979 1177.2053 1235.0341 1252.2637 1295.0003 1309.4854 1362.8670 1373.9415 1430.5307 1460.5442 1469.1677 1500.5942 1512.6500 1521.5959 1759.9719 3024.7438 3059.2337 3097.5229 3103.9631 3158.8353 3201.5281 3327.7935 3903.9654 Zero-point correction (Hartree): 0.141140 isoprene1NO3-23epoxy-4-OH-5-yl.mtttmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97317020 Electronic state : 2-A Cartesian coordinates (Angs): C 3.002957 0.440875 -0.220486 C 1.719068 -0.194370 -0.665112 C 0.721570 -0.755588 0.282012 O 1.607051 -1.587946 -0.478542 C 0.899085 -0.736504 1.724954 C -0.699211 -0.859382 -0.217586 O -1.359202 0.328018 0.244455 N -2.702156 0.384648 -0.077803 O -3.153061 -0.521494 -0.720310 O -3.244236 1.358617 0.337729 O 2.777220 1.835162 -0.195075 H 3.291389 0.055945 0.759759 H 3.787318 0.175127 -0.936480 H 1.338575 0.177026 -1.613577 H 3.600289 2.290027 -0.007025 H 1.864309 -0.930666 2.160742 H 0.066640 -0.485145 2.361819 H -0.721584 -0.906465 -1.304273 H -1.194823 -1.737419 0.194900 Rotational constants (GHz): 2.0905300 0.5560000 0.5046500 Vibrational harmonic frequencies (cm-1): 33.8522 50.2524 60.5936 87.1883 142.8139 158.2325 192.8123 203.3487 264.9217 278.0847 364.2478 410.9401 429.3213 479.3470 527.5450 548.0072 647.3828 734.2068 782.7421 821.9741 850.7223 950.8774 971.0985 975.7265 1020.5181 1054.8252 1099.4124 1118.4938 1135.6275 1145.1520 1243.8229 1251.9539 1258.6165 1301.1455 1353.1902 1373.9926 1423.0671 1437.1990 1471.6454 1507.4717 1519.0579 1526.7221 1762.2576 3039.5207 3088.4790 3094.7973 3133.7784 3156.3698 3197.7120 3308.2195 3900.8592 Zero-point correction (Hartree): 0.140996 isoprene1NO3-23epoxy-4-OH-5-yl.mtttppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97667217 Electronic state : 2-A Cartesian coordinates (Angs): C -2.793109 -0.741046 -0.871083 C -1.543150 0.111581 -0.846138 C -0.714041 0.339367 0.359721 O -1.646276 1.331054 -0.138625 C -0.984014 -0.286664 1.642949 C 0.709223 0.780837 0.122971 O 1.475584 -0.431405 0.046955 N 2.833081 -0.228416 -0.122095 O 3.214279 0.905167 -0.202105 O 3.456296 -1.240548 -0.168925 O -3.636108 -0.510772 0.228934 H -3.319178 -0.542286 -1.810766 H -2.514906 -1.795432 -0.861867 H -1.031879 0.186601 -1.803366 H -3.649061 0.438849 0.392141 H -0.165620 -0.453738 2.325334 H -1.976192 -0.618294 1.895088 H 0.791398 1.336922 -0.808426 H 1.074220 1.393883 0.946135 Rotational constants (GHz): 2.9585700 0.4984600 0.4860000 Vibrational harmonic frequencies (cm-1): 41.6488 55.3645 79.1859 125.7627 154.6727 193.2657 212.7047 247.4153 255.7724 338.9216 375.1992 405.1924 462.2429 487.7001 566.3385 645.7464 692.5717 728.4195 779.1449 821.7418 834.4696 938.3564 952.4056 968.6406 987.8990 1007.3943 1089.4025 1097.0443 1142.9461 1166.1002 1238.1690 1255.0567 1304.8828 1351.6090 1364.9947 1377.7521 1429.9388 1440.1529 1473.6576 1481.6047 1513.8171 1520.7865 1763.1049 3033.3889 3096.7312 3108.0014 3126.6453 3158.2502 3195.0092 3313.6598 3833.6622 Zero-point correction (Hartree): 0.141781 isoprene1NO3-23epoxy-4-OH-5-yl.mttttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97574920 Electronic state : 2-A Cartesian coordinates (Angs): C -2.807865 -0.678924 0.587649 C -1.614502 -0.383883 -0.271377 C -0.629983 0.687675 0.028735 O -1.646598 0.856339 -0.961967 C -0.704952 1.533285 1.212117 C 0.739758 0.530303 -0.588342 O 1.517212 -0.175011 0.390368 N 2.839165 -0.366589 0.026827 O 3.177909 0.042118 -1.047232 O 3.475959 -0.931851 0.857104 O -3.919550 -1.022290 -0.213070 H -2.600324 -1.540826 1.220508 H -3.031488 0.174691 1.230775 H -1.270402 -1.215930 -0.880734 H -4.122427 -0.275763 -0.784258 H 0.189306 1.741693 1.776968 H -1.648151 1.940647 1.534223 H 0.681118 -0.043278 -1.510864 H 1.194019 1.499714 -0.788714 Rotational constants (GHz): 2.6700400 0.4761600 0.4682700 Vibrational harmonic frequencies (cm-1): 35.7545 54.3536 79.2614 100.3810 144.2243 180.0792 217.7258 245.8429 254.8395 342.9869 371.8721 400.3849 442.4768 490.4858 528.5893 562.7682 658.4633 734.3420 817.7163 821.4668 844.2239 920.1381 950.0616 979.6402 1013.5669 1059.5841 1096.3533 1098.6513 1125.2727 1142.3023 1230.5135 1246.3770 1302.7257 1343.9523 1364.3541 1379.0304 1413.4156 1431.5131 1469.5661 1492.8063 1502.6351 1519.3945 1765.4204 3072.9651 3097.6066 3125.3625 3139.1050 3159.3644 3198.0079 3309.9624 3861.9881 Zero-point correction (Hartree): 0.141565 isoprene1NO3-23epoxy-4-OH-5-yl.mttttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97277767 Electronic state : 2-A Cartesian coordinates (Angs): C -2.799391 -0.607444 0.526038 C -1.629496 -0.255787 -0.347891 C -0.623012 0.767158 0.037058 O -1.617718 1.017455 -0.957799 C -0.712605 1.525870 1.276641 C 0.756847 0.615637 -0.555947 O 1.480519 -0.206641 0.373124 N 2.803630 -0.416799 0.026906 O 3.189278 0.075470 -0.995073 O 3.394420 -1.082717 0.816050 O -3.880277 -1.126984 -0.220467 H -2.470875 -1.310325 1.298385 H -3.171144 0.289054 1.016584 H -1.282281 -1.059537 -0.996256 H -3.655032 -2.001046 -0.547132 H -1.659836 1.914444 1.610755 H 0.172406 1.688966 1.870340 H 0.704235 0.130827 -1.528462 H 1.253295 1.579946 -0.654636 Rotational constants (GHz): 2.4693800 0.4866900 0.4702800 Vibrational harmonic frequencies (cm-1): 32.9062 53.7287 72.4274 102.1925 144.7339 175.4644 204.3795 226.1983 253.7836 260.7624 341.1065 396.9016 441.6248 486.5323 515.2867 557.0129 657.1309 733.7104 815.7087 821.4743 857.1287 923.1065 951.3886 981.4126 1014.8558 1047.5991 1094.0559 1099.7371 1102.8412 1147.0519 1220.9437 1247.9350 1305.3361 1350.0700 1370.2511 1381.3534 1402.4342 1431.4148 1470.6618 1491.9556 1498.2403 1519.3701 1763.6311 3045.1612 3098.4431 3105.3311 3147.0023 3159.6767 3195.1169 3306.6598 3884.4367 Zero-point correction (Hartree): 0.141036 isoprene1NO3-23epoxy-4-OH-5-yl.mttttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97345705 Electronic state : 2-A Cartesian coordinates (Angs): C -2.806670 -0.592715 0.497709 C -1.640668 -0.228486 -0.368770 C -0.622588 0.764031 0.054726 O -1.611633 1.068219 -0.930355 C -0.704363 1.473177 1.324436 C 0.755623 0.620415 -0.543910 O 1.481304 -0.216990 0.369851 N 2.803565 -0.420194 0.018321 O 3.187402 0.088651 -0.996238 O 3.396692 -1.097547 0.796112 O -3.762646 -1.222205 -0.333123 H -2.461763 -1.268588 1.287526 H -3.211785 0.310503 0.958879 H -1.321833 -1.018419 -1.044067 H -4.531961 -1.460459 0.187962 H -1.646919 1.863848 1.669472 H 0.180133 1.596866 1.928273 H 0.700287 0.151729 -1.524016 H 1.251927 1.586315 -0.627393 Rotational constants (GHz): 2.4459600 0.4891500 0.4727600 Vibrational harmonic frequencies (cm-1): 34.8211 54.6552 76.1373 105.0363 146.1072 176.7608 202.3728 221.9862 252.4007 264.0983 336.8762 396.2665 441.1643 487.1726 507.9411 556.6424 656.3150 734.0095 815.6031 821.7803 853.6316 932.2070 951.8943 982.3055 1019.7587 1077.4913 1089.9210 1100.7120 1105.1418 1151.2983 1242.0272 1249.4695 1275.1613 1307.4456 1347.8642 1372.4857 1420.2326 1438.8808 1469.5928 1507.4971 1511.4438 1519.4536 1763.2252 3033.7971 3089.9054 3098.2865 3138.7264 3160.2878 3194.4263 3305.8317 3896.0810 Zero-point correction (Hartree): 0.141006 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------- TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpp 5.935e+42 0.00 0.00 5.935e+42 31.8 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpp 4.275e+42 0.02 0.02 4.104e+42 22 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpp 8.677e+42 0.85 0.85 2.074e+42 11.1 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttpp 7.268e+42 1.07 1.07 1.193e+42 6.39 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmppt 5.185e+42 1.16 1.16 7.343e+41 3.93 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmp 2.139e+43 2.00 2.00 7.329e+41 3.92 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptpt 2.620e+42 0.86 0.86 6.148e+41 3.29 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttm 9.737e+42 1.88 1.88 4.095e+41 2.19 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmt 1.604e+43 2.39 2.39 2.824e+41 1.51 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmp 8.919e+42 2.13 2.13 2.464e+41 1.32 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttm 9.640e+42 2.18 2.18 2.409e+41 1.29 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmmmm 1.316e+43 2.49 2.49 1.964e+41 1.05 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mppmtm 1.565e+43 2.65 2.65 1.768e+41 0.946 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttm 1.696e+43 2.79 2.79 1.529e+41 0.818 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttm 1.298e+43 2.71 2.71 1.337e+41 0.716 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmm 7.347e+42 2.39 2.39 1.295e+41 0.694 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmp 1.716e+43 2.96 2.96 1.159e+41 0.621 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmt 1.384e+43 2.93 2.93 9.763e+40 0.523 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmt 1.751e+43 3.12 3.12 9.041e+40 0.484 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptm 9.776e+42 2.80 2.80 8.572e+40 0.459 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmp 1.217e+43 2.97 2.97 8.030e+40 0.43 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmt 2.985e+43 3.62 3.62 6.617e+40 0.354 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmp 9.884e+42 3.00 3.00 6.249e+40 0.335 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmm 2.245e+43 3.53 3.53 5.815e+40 0.311 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmt 1.334e+43 3.23 3.23 5.743e+40 0.308 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpptmt 1.828e+43 3.41 3.41 5.739e+40 0.307 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmttt 1.299e+43 3.29 3.29 5.015e+40 0.269 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtpt 2.186e+42 2.27 2.27 4.731e+40 0.253 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmm 1.889e+43 3.56 3.56 4.634e+40 0.248 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttm 4.796e+42 2.76 2.76 4.500e+40 0.241 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmt 6.906e+42 3.00 3.00 4.323e+40 0.232 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpt 3.999e+43 4.09 4.09 3.971e+40 0.213 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttp 1.281e+43 3.56 3.56 3.143e+40 0.168 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttt 1.157e+43 3.52 3.52 3.035e+40 0.163 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpt 1.088e+43 3.49 3.49 3.015e+40 0.161 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmm 1.493e+43 3.73 3.73 2.744e+40 0.147 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmp 4.748e+42 3.08 3.08 2.635e+40 0.141 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmm 6.285e+42 3.37 3.37 2.115e+40 0.113 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpt 9.867e+42 3.64 3.64 2.101e+40 0.113 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttp 1.001e+43 3.70 3.70 1.953e+40 0.105 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttptt 1.956e+43 4.19 4.19 1.659e+40 0.0888 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttt 1.451e+43 4.29 4.29 1.038e+40 0.0556 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttp 1.897e+43 4.46 4.46 1.018e+40 0.0545 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptt 1.251e+43 4.40 4.40 7.425e+39 0.0398 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttp 1.445e+43 4.84 4.84 4.098e+39 0.0219 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttt 6.689e+42 4.40 4.40 3.963e+39 0.0212 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttm 5.044e+42 4.39 4.39 3.057e+39 0.0164 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptp 1.243e+43 5.00 5.00 2.654e+39 0.0142 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmt 6.149e+42 4.59 4.59 2.650e+39 0.0142 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttp 6.353e+42 4.67 4.67 2.404e+39 0.0129 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmmmp 4.589e+42 4.55 4.55 2.130e+39 0.0114 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmm 6.594e+42 4.77 4.77 2.082e+39 0.0111 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttt 5.978e+42 5.95 5.95 2.570e+38 0.00138 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttp 4.642e+42 6.20 6.20 1.307e+38 0.0007 Total 1.868e+43 100 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96178360 Electronic state : 2-A Cartesian coordinates (Angs): C 2.303351 1.091829 -0.189463 C 1.456913 -0.049782 -0.710613 C 0.635913 -0.833182 0.273137 O 2.028545 -1.294102 -0.780380 C 0.978050 -0.959999 1.590720 C -0.608858 -1.474135 -0.270295 O -1.494751 -0.527652 -0.890248 N -2.144071 0.318456 -0.005488 O -2.833781 1.119814 -0.545598 O -1.946567 0.150131 1.166766 O 1.492013 2.176020 0.205132 H 2.951516 0.739534 0.616983 H 2.944615 1.454905 -0.991500 H 0.872219 0.244765 -1.587151 H 0.943775 1.902574 0.946941 H 1.898722 -0.550204 1.976364 H 0.338741 -1.503013 2.271042 H -0.355180 -2.131046 -1.098464 H -1.141787 -2.028781 0.497911 Rotational constants (GHz): 1.6323600 0.8043500 0.6915200 Vibrational harmonic frequencies (cm-1): i558.4864 12.9131 56.6316 87.0864 96.6168 134.1756 235.7270 249.3141 320.0978 349.9196 364.2198 410.7234 462.0215 492.3998 528.9235 567.6544 668.7944 723.8747 772.9289 821.7827 865.7235 926.1317 953.5854 987.3345 1001.7618 1081.9144 1109.2736 1116.6133 1140.1924 1166.3134 1232.5333 1284.0719 1316.2242 1346.6201 1351.7319 1396.5672 1402.2253 1441.8840 1462.1264 1482.2012 1519.8931 1550.9402 1764.6185 3057.5103 3066.4775 3117.6463 3126.7381 3175.6538 3185.2059 3284.9267 3851.8900 Zero-point correction (Hartree): 0.141525 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96084355 Electronic state : 2-A Cartesian coordinates (Angs): C 2.491694 0.914549 -0.045037 C 1.566650 -0.118585 -0.639654 C 0.573267 -0.814517 0.237307 O 2.022491 -1.413311 -0.661237 C 0.732688 -0.954282 1.587056 C -0.641767 -1.344061 -0.467598 O -1.469175 -0.280311 -0.970309 N -2.235892 0.360978 -0.009147 O -2.216022 -0.082450 1.104639 O -2.840325 1.288903 -0.439590 O 1.711375 2.062085 0.218865 H 2.960049 0.517411 0.859060 H 3.283629 1.120191 -0.771192 H 1.114891 0.235711 -1.571274 H 2.282272 2.801197 0.436006 H 1.605979 -0.576335 2.094437 H -0.021799 -1.456033 2.174281 H -0.346010 -1.864660 -1.374634 H -1.229707 -2.002276 0.165956 Rotational constants (GHz): 1.6932200 0.7508900 0.6532900 Vibrational harmonic frequencies (cm-1): i531.3082 28.2398 56.2382 74.6647 98.8687 122.9898 214.1836 234.2335 260.4714 305.4858 359.9223 426.8202 462.4856 497.5058 525.4770 557.3124 672.1983 711.5500 781.6333 820.2910 869.3722 925.4099 958.9475 995.0851 1005.6631 1076.1975 1099.2121 1123.2705 1148.9272 1181.8484 1243.5283 1253.1766 1282.5266 1319.0538 1353.7936 1400.2216 1410.6414 1440.1085 1483.3420 1486.8371 1528.5365 1555.3921 1766.4538 3043.8305 3052.9195 3085.5395 3122.8389 3180.4490 3189.6325 3290.3595 3901.8345 Zero-point correction (Hartree): 0.141213 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09415413 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98411027 T1 diagnostic: 0.026415 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94507677 E(MP3/Aug-CC-pVTZ) (Hartree): -624.95615496 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96674655 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97252429 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.75025925 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72544436 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96534757 Electronic state : 2-A Cartesian coordinates (Angs): C 2.327132 1.271323 -0.067599 C 1.366140 0.305297 -0.741514 C 0.471731 -0.593837 0.057975 O 1.886043 -0.940565 -1.013954 C 0.701454 -0.923085 1.367030 C -0.739901 -1.098941 -0.673136 O -1.674225 -0.037521 -0.944124 N -2.453978 0.341478 0.138448 O -3.150210 1.275976 -0.095555 O -2.350540 -0.294383 1.149245 O 3.239316 0.611550 0.775188 H 2.854900 1.821660 -0.853582 H 1.771110 1.992359 0.532359 H 0.836190 0.776004 -1.575046 H 3.477609 -0.213501 0.334959 H 1.578385 -0.566572 1.884154 H -0.003022 -1.552223 1.891423 H -0.461341 -1.431678 -1.669337 H -1.238399 -1.901391 -0.136992 Rotational constants (GHz): 2.2462200 0.6013900 0.5958200 Vibrational harmonic frequencies (cm-1): i513.2105 35.9288 59.1871 92.3885 119.7692 165.0164 218.7315 230.8027 299.2113 324.4492 421.1751 443.0938 461.8109 486.3626 573.9061 672.9801 703.2783 716.5718 786.8464 820.8311 907.2850 922.9039 927.4412 960.7772 1003.0078 1023.4219 1075.5423 1114.7604 1154.8507 1195.4693 1247.0507 1284.1420 1318.6758 1353.1803 1359.0433 1400.1359 1432.4164 1434.0601 1447.6051 1488.1866 1511.6624 1538.6788 1765.7229 3035.1438 3057.4448 3109.5754 3125.2147 3180.9256 3183.5913 3289.6948 3809.1652 Zero-point correction (Hartree): 0.141905 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95914841 Electronic state : 2-A Cartesian coordinates (Angs): C -2.310183 -1.122591 -0.545202 C -1.387138 0.045134 -0.812198 C -0.478078 0.634974 0.224232 O -1.879749 1.316914 -0.687336 C -0.725188 0.623244 1.570136 C 0.764794 1.273113 -0.328053 O 1.660552 0.294764 -0.891418 N 2.400969 -0.417438 0.037888 O 2.317047 -0.090377 1.187777 O 3.051159 -1.284970 -0.451846 O -3.001706 -0.976350 0.675063 H -3.008893 -1.167305 -1.386393 H -1.707968 -2.037605 -0.553593 H -0.848622 -0.144467 -1.749262 H -3.766841 -1.553400 0.676349 H -1.635367 0.202766 1.962579 H -0.006127 1.064239 2.245357 H 0.514763 1.889000 -1.188000 H 1.288609 1.865765 0.416339 Rotational constants (GHz): 2.0542100 0.6259900 0.6096900 Vibrational harmonic frequencies (cm-1): i525.1082 38.2923 57.2846 83.7161 115.3264 147.7718 179.5558 224.7167 237.5393 287.9633 324.5655 417.0452 442.2774 481.3819 567.0800 669.9126 689.5393 709.1845 800.7388 822.1925 898.8837 914.3770 927.5404 966.1348 1002.4003 1024.6600 1074.9789 1138.8980 1172.9361 1189.0461 1242.5247 1287.7235 1306.2032 1325.6818 1354.1911 1402.6474 1438.2739 1450.9838 1472.6661 1489.0633 1506.7389 1542.9000 1762.7200 3016.0753 3032.0084 3067.4753 3123.0494 3180.9233 3186.8292 3305.8736 3906.9012 Zero-point correction (Hartree): 0.141263 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96215423 Electronic state : 2-A Cartesian coordinates (Angs): C 2.358831 -0.752247 -0.736096 C 1.445110 -0.190727 0.327395 C 0.351990 0.774494 -0.007388 O 1.889430 0.967918 0.930933 C 0.358961 1.575298 -1.115322 C -0.781349 0.820811 0.977805 O -1.564418 -0.385389 0.940481 N -2.454034 -0.466679 -0.120614 O -2.548119 0.486233 -0.842338 O -3.027933 -1.506000 -0.167011 O 3.540563 -1.234370 -0.134400 H 1.885808 -1.598594 -1.232880 H 2.587615 0.011536 -1.483098 H 1.122319 -0.964700 1.030591 H 3.960136 -0.501110 0.326156 H 1.179827 1.571242 -1.814204 H -0.463360 2.250761 -1.299383 H -0.387944 0.821030 1.990913 H -1.423603 1.683673 0.826517 Rotational constants (GHz): 2.0980200 0.5919900 0.5513300 Vibrational harmonic frequencies (cm-1): i532.3215 33.6265 63.9630 82.6638 108.4953 147.6973 173.4334 234.0074 308.6577 338.5103 394.3843 423.3556 464.6762 500.0262 521.8275 561.8922 673.7500 710.6347 820.9846 865.3790 883.7654 902.8874 925.6703 980.4782 999.5055 1074.5583 1090.4237 1110.3203 1150.3138 1187.1486 1231.8182 1284.1659 1323.3811 1352.6548 1362.8728 1401.1005 1405.8438 1439.4973 1471.3914 1489.2034 1500.6797 1550.7378 1765.7540 3053.5017 3064.5476 3124.9757 3127.1863 3182.6942 3188.9701 3291.1350 3854.7900 Zero-point correction (Hartree): 0.141702 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95902801 Electronic state : 2-A Cartesian coordinates (Angs): C 2.360643 0.669900 0.699108 C 1.470661 0.071506 -0.368079 C 0.350128 -0.843292 0.019904 O 1.861756 -1.118234 -0.931143 C 0.354628 -1.579448 1.171021 C -0.801508 -0.899800 -0.941478 O -1.536406 0.338255 -0.959679 N -2.397182 0.517936 0.112374 O -2.526008 -0.391812 0.882145 O -2.915157 1.587976 0.117927 O 3.456092 1.355408 0.131947 H 1.765069 1.324312 1.344887 H 2.787276 -0.126469 1.305783 H 1.150755 0.829007 -1.094971 H 3.141494 2.138215 -0.326591 H 1.191311 -1.558776 1.851558 H -0.481513 -2.219660 1.410327 H -0.429107 -0.972337 -1.959875 H -1.474548 -1.725780 -0.730177 Rotational constants (GHz): 1.9399700 0.6138300 0.5602000 Vibrational harmonic frequencies (cm-1): i552.5048 31.3034 63.2734 86.5724 108.4238 135.9684 178.1534 231.0472 258.0213 311.3834 346.0977 424.6141 466.6557 492.8349 515.6756 563.9545 673.9346 710.0523 821.2436 860.7165 878.6833 911.5442 926.2701 982.2339 997.9631 1055.2493 1078.9452 1122.1679 1158.0729 1181.1083 1221.2956 1285.9519 1325.9358 1354.1304 1371.9775 1400.2302 1402.4044 1439.7284 1468.6003 1490.7700 1498.8269 1551.6279 1764.6715 3021.0848 3037.5507 3125.4067 3136.4343 3183.2520 3186.1481 3286.7821 3879.5582 Zero-point correction (Hartree): 0.141257 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95954584 Electronic state : 2-A Cartesian coordinates (Angs): C -2.612770 -0.715522 -0.467524 C -1.164790 -0.563230 -0.057581 C -0.559713 0.793650 0.105048 O -0.240329 -0.548401 -1.074956 C -1.022502 1.904273 -0.535003 C 0.590433 0.909650 1.075649 O 1.437121 -0.233515 1.073139 N 2.294289 -0.299930 -0.031009 O 2.417277 0.687273 -0.690943 O 2.822845 -1.357353 -0.134481 O -3.488347 -0.444827 0.607696 H -2.853289 -0.016325 -1.265592 H -2.755050 -1.723765 -0.866633 H -0.901529 -1.225175 0.777005 H -3.493983 -1.189781 1.212588 H -1.888196 1.871536 -1.176981 H -0.512551 2.850912 -0.424100 H 1.167161 1.814042 0.898391 H 0.204932 0.919741 2.095207 Rotational constants (GHz): 2.2781200 0.6670500 0.6198600 Vibrational harmonic frequencies (cm-1): i542.0554 41.5002 74.4543 81.0656 102.0770 131.1983 231.6083 254.8985 268.4528 349.2139 359.5575 403.5421 441.1099 490.8517 560.9778 564.6442 671.3091 705.9519 769.5539 815.2976 875.9197 912.6118 935.0825 997.8585 1009.9140 1071.2564 1108.0507 1126.0504 1140.8972 1176.9258 1229.6462 1288.1751 1315.5835 1356.4006 1375.2771 1380.7112 1404.1626 1446.8127 1463.3197 1483.7051 1513.6101 1559.7923 1785.1700 3021.4617 3058.9576 3098.4043 3139.9552 3155.4168 3182.2482 3283.5836 3886.8567 Zero-point correction (Hartree): 0.141477 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96022392 Electronic state : 2-A Cartesian coordinates (Angs): C -2.609820 -0.823470 -0.391660 C -1.158908 -0.646713 -0.000319 C -0.579029 0.733826 0.063378 O -0.231010 -0.676016 -1.013206 C -1.069673 1.782313 -0.657149 C 0.562275 0.947111 1.029255 O 1.456401 -0.156547 1.083792 N 2.306619 -0.248437 -0.024632 O 2.887856 -1.281284 -0.068934 O 2.370644 0.700907 -0.746456 O -3.471648 -0.413415 0.648341 H -2.809711 -0.298519 -1.329147 H -2.803364 -1.881801 -0.561228 H -0.891045 -1.239610 0.880044 H -3.378331 0.535203 0.771763 H -1.915036 1.669101 -1.318656 H -0.590873 2.750425 -0.612500 H 1.099585 1.865586 0.805540 H 0.175423 0.991114 2.047291 Rotational constants (GHz): 2.3467500 0.6661400 0.6225700 Vibrational harmonic frequencies (cm-1): i566.9432 41.3005 80.5075 88.0386 103.7396 132.2134 229.4693 262.8313 328.2424 355.6954 359.1460 404.1928 441.3675 494.5926 564.6624 576.2783 671.7294 708.4425 767.6912 816.4582 875.6022 912.5500 931.7288 991.9179 1006.7304 1102.1574 1110.2934 1117.5836 1142.8914 1168.2601 1232.1714 1282.8251 1316.1656 1346.0853 1360.2928 1398.4723 1405.4456 1446.2190 1457.7042 1483.4777 1517.6105 1556.0377 1786.0496 3052.1864 3065.6272 3097.8366 3127.1683 3153.4816 3179.4715 3277.5976 3863.5700 Zero-point correction (Hartree): 0.141683 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96005765 Electronic state : 2-A Cartesian coordinates (Angs): C -2.607926 -0.761268 -0.429187 C -1.165033 -0.596787 -0.021195 C -0.563846 0.767091 0.082924 O -0.239934 -0.621145 -1.037954 C -1.030333 1.847525 -0.604113 C 0.580127 0.926940 1.054049 O 1.451436 -0.197658 1.078973 N 2.301709 -0.277101 -0.027788 O 2.393356 0.691092 -0.721147 O 2.858485 -1.322574 -0.102119 O -3.399499 -0.390217 0.682036 H -2.819431 -0.146547 -1.307597 H -2.763552 -1.808076 -0.705951 H -0.912183 -1.222089 0.840855 H -4.313654 -0.631029 0.521706 H -1.894866 1.781321 -1.245339 H -0.525536 2.800650 -0.532785 H 1.138326 1.839289 0.858826 H 0.190240 0.949184 2.071613 Rotational constants (GHz): 2.3200400 0.6683600 0.6237200 Vibrational harmonic frequencies (cm-1): i547.1107 42.1307 71.7331 81.1019 102.1406 131.5910 206.1480 238.0475 271.4539 350.0483 358.6954 403.6374 439.7736 497.0497 560.7835 566.0460 671.6665 708.1773 773.7713 816.3300 872.4771 914.4577 937.2689 1004.6778 1011.4730 1095.4039 1107.2073 1121.6993 1151.7583 1188.5349 1245.9394 1255.1998 1288.4987 1316.7635 1358.4778 1400.0150 1412.8470 1447.1938 1482.6146 1483.9073 1529.5025 1560.2076 1783.2175 3045.9253 3052.4786 3088.1495 3098.9948 3154.9661 3182.5285 3283.9231 3902.0554 Zero-point correction (Hartree): 0.141403 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96412342 Electronic state : 2-A Cartesian coordinates (Angs): C -2.636713 -0.736451 0.590565 C -1.141402 -0.469433 0.633603 C -0.565699 0.856618 0.245634 O -0.461113 -0.791315 -0.521205 C -1.207233 1.758967 -0.552242 C 0.774982 1.209232 0.846621 O 1.638604 0.088354 0.987026 N 2.223994 -0.328761 -0.214119 O 2.155676 0.415164 -1.145420 O 2.754084 -1.385955 -0.119419 O -3.178269 -0.528993 -0.690679 H -2.802007 -1.768257 0.918349 H -3.154132 -0.075528 1.286866 H -0.681641 -0.860981 1.546611 H -2.532974 -0.866701 -1.323881 H -2.191826 1.557362 -0.943700 H -0.720452 2.689091 -0.812899 H 1.262153 2.000274 0.281877 H 0.637460 1.534422 1.878099 Rotational constants (GHz): 2.2350800 0.7065300 0.6520600 Vibrational harmonic frequencies (cm-1): i524.7284 48.9265 74.4897 101.5325 126.5756 170.4897 227.3322 250.8389 309.0996 355.7704 386.8422 415.2409 445.4739 528.4573 588.0936 667.7020 698.0078 717.8946 786.2302 816.3555 909.0853 912.9896 923.6370 939.3928 1015.2673 1027.3145 1108.4546 1116.2740 1156.7852 1201.1656 1245.4911 1290.7462 1316.6664 1353.9709 1361.8925 1402.7106 1428.8888 1438.4763 1449.0632 1487.0583 1510.1118 1544.4235 1785.3000 3032.8372 3053.5588 3095.6942 3106.6784 3153.7436 3173.0571 3285.0268 3811.2154 Zero-point correction (Hartree): 0.142049 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96086241 Electronic state : 2-A Cartesian coordinates (Angs): C -2.762517 -0.093884 0.161947 C -1.267326 -0.132958 0.370294 C -0.411729 1.073551 0.167352 O -0.531966 -0.491683 -0.743521 C -0.751370 2.116486 -0.643844 C 0.878911 1.124140 0.950626 O 1.520188 -0.141148 1.046300 N 2.157311 -0.540360 -0.134458 O 2.313682 0.288371 -0.980188 O 2.493098 -1.677573 -0.109504 O -3.249053 -1.404645 -0.024656 H -3.258093 0.306170 1.046154 H -3.009289 0.537513 -0.695161 H -0.993740 -0.694755 1.269084 H -2.797925 -1.785344 -0.784734 H -1.686411 2.141500 -1.179795 H -0.062096 2.935761 -0.793645 H 1.557686 1.868245 0.541113 H 0.665286 1.362828 1.992487 Rotational constants (GHz): 1.9277500 0.7283700 0.6199600 Vibrational harmonic frequencies (cm-1): i549.2521 46.0500 71.9338 81.5401 119.9512 162.5453 171.8121 269.1943 325.8451 351.6957 384.4320 392.1833 431.7179 523.5815 550.2316 568.6560 670.5806 706.6794 815.8805 851.9246 879.8906 901.8886 913.2894 968.1352 1006.8990 1087.4301 1106.2030 1112.8764 1153.1565 1193.8257 1232.2202 1292.5857 1320.9591 1360.0654 1360.5751 1401.5347 1407.1214 1447.9882 1469.8938 1485.7121 1500.3618 1554.8298 1786.0292 3053.3258 3063.1232 3098.0832 3122.8246 3154.5340 3182.6756 3287.2284 3852.7766 Zero-point correction (Hartree): 0.141826 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95728532 Electronic state : 2-A Cartesian coordinates (Angs): C -2.748452 -0.096333 0.049700 C -1.252000 -0.179917 0.250336 C -0.411779 1.054697 0.187862 O -0.476090 -0.424368 -0.858560 C -0.763805 2.159893 -0.528189 C 0.857157 1.059695 1.006081 O 1.495180 -0.210066 1.045763 N 2.179856 -0.535921 -0.132754 O 2.375871 0.345156 -0.913852 O 2.509322 -1.674712 -0.167007 O -3.327035 -1.376890 -0.075225 H -3.194356 0.468946 0.876090 H -2.965047 0.419973 -0.883330 H -0.990101 -0.808681 1.111467 H -3.192001 -1.871919 0.736614 H -1.688779 2.207634 -1.080811 H -0.097403 3.009216 -0.585691 H 1.546158 1.825009 0.657107 H 0.617828 1.240100 2.054136 Rotational constants (GHz): 1.9371000 0.7154600 0.6102900 Vibrational harmonic frequencies (cm-1): i566.2607 43.4900 77.7976 82.2913 116.9728 145.5454 178.0908 240.3096 266.3688 334.3550 348.9958 391.0309 432.1975 511.3612 547.6346 570.3518 670.4453 703.8512 814.9925 848.3562 875.4679 909.7476 912.0889 968.4673 1005.0726 1057.9788 1110.3715 1125.0449 1161.2674 1186.3209 1221.2722 1294.2149 1322.3404 1359.0578 1365.3288 1398.5146 1406.2940 1447.1917 1466.3291 1485.7323 1497.5620 1555.5903 1787.7084 3015.4240 3029.0816 3096.5407 3137.0052 3153.3916 3180.3573 3282.2758 3876.6813 Zero-point correction (Hartree): 0.141279 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95764758 Electronic state : 2-A Cartesian coordinates (Angs): C -2.747649 -0.083334 0.008492 C -1.260409 -0.188730 0.239346 C -0.408376 1.036474 0.190807 O -0.468542 -0.437203 -0.859662 C -0.741485 2.146965 -0.526140 C 0.846736 1.029147 1.029798 O 1.497721 -0.234596 1.045956 N 2.191837 -0.526254 -0.133968 O 2.373893 0.372480 -0.899414 O 2.543480 -1.657570 -0.188658 O -3.264145 -1.396695 0.084903 H -3.189236 0.561754 0.776549 H -2.926991 0.355663 -0.975882 H -1.036144 -0.827799 1.099420 H -4.176543 -1.402104 -0.210001 H -1.659398 2.202528 -1.090270 H -0.068542 2.991769 -0.572507 H 1.533729 1.810374 0.713403 H 0.588102 1.177134 2.078249 Rotational constants (GHz): 1.9620900 0.7123400 0.6103900 Vibrational harmonic frequencies (cm-1): i572.9927 44.2234 79.5223 84.0705 120.6720 144.7966 170.5936 202.4556 265.8530 333.8294 349.9817 389.0995 436.3023 501.4096 551.0780 572.3010 671.2203 706.4810 815.4393 846.7347 872.5760 912.9397 919.5782 965.5452 1008.8580 1093.9299 1111.0743 1119.7142 1146.5477 1184.5139 1250.1138 1281.4630 1295.2214 1324.0092 1359.8228 1397.9653 1409.5393 1448.1311 1484.7635 1486.5562 1511.3691 1555.1961 1785.4623 3024.2263 3056.7961 3086.0570 3096.6743 3152.9874 3178.7682 3279.6793 3901.3043 Zero-point correction (Hartree): 0.141218 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95808528 Electronic state : 2-A Cartesian coordinates (Angs): C -2.567248 -0.874683 -0.385800 C -1.111551 -0.610453 -0.067865 C -0.632146 0.812640 0.048121 O -0.250877 -0.501997 -1.129741 C -1.274730 1.851443 -0.560818 C 0.596736 1.074855 0.888386 O 1.812315 0.927076 0.153401 N 2.295931 -0.378209 0.078102 O 1.818005 -1.194366 0.811900 O 3.175623 -0.493721 -0.708763 O -3.390938 -0.595310 0.725396 H -2.864834 -0.315259 -1.276271 H -2.689956 -1.933699 -0.609265 H -0.747553 -1.227990 0.758158 H -3.341954 0.344999 0.918764 H -2.142837 1.694662 -1.182990 H -0.900550 2.860910 -0.466446 H 0.615063 2.120687 1.187062 H 0.621714 0.446873 1.774596 Rotational constants (GHz): 2.2702500 0.6708300 0.6082800 Vibrational harmonic frequencies (cm-1): i571.5839 49.6851 63.6357 89.7749 110.1274 142.3227 246.3531 253.1147 284.2501 332.3790 364.1032 443.9821 458.0202 493.0683 572.2415 575.4516 683.8155 693.5123 783.8838 813.0362 883.4418 915.2726 935.4819 989.3914 1004.2965 1080.2088 1107.0135 1117.0306 1143.7235 1168.3500 1234.1119 1283.1210 1315.3767 1345.6711 1374.7027 1400.2381 1413.6343 1434.0320 1458.0801 1498.2558 1518.0567 1557.7967 1778.9545 3062.2845 3071.3135 3117.7688 3127.5566 3171.3388 3180.4666 3277.3509 3863.5147 Zero-point correction (Hartree): 0.141886 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95849686 Electronic state : 2-A Cartesian coordinates (Angs): C 3.038361 0.273159 -0.337415 C 1.712050 0.563490 0.331279 C 0.490562 -0.219857 -0.030767 O 0.924590 1.524844 -0.244849 C 0.315108 -0.822722 -1.243659 C -0.520680 -0.339744 1.073670 O -1.774054 -0.863628 0.638655 N -2.593852 0.059151 -0.015354 O -3.549651 -0.450575 -0.508089 O -2.260999 1.204335 0.003862 O 3.642662 -0.889387 0.190427 H 2.893425 0.109636 -1.403013 H 3.678344 1.153151 -0.228165 H 1.827555 0.656711 1.420649 H 4.056715 -0.684217 1.031209 H 1.053281 -0.733655 -2.023770 H -0.582750 -1.384915 -1.454249 H -0.189936 -1.082415 1.799735 H -0.652465 0.620975 1.566396 Rotational constants (GHz): 2.9084500 0.5526700 0.5266600 Vibrational harmonic frequencies (cm-1): i548.6785 41.6727 54.3921 70.0732 81.5515 110.3734 211.9373 242.8286 274.3506 339.1168 349.1162 386.9650 430.0443 492.3629 540.1513 566.9948 658.9468 697.4793 815.2021 830.1847 864.3682 910.4515 933.0185 995.2111 1016.3521 1065.0780 1099.1510 1125.6446 1133.7605 1162.0169 1230.1088 1281.9310 1314.6428 1373.5359 1377.4319 1380.1354 1408.4785 1422.1341 1468.5979 1473.5202 1511.5395 1549.7517 1776.3148 2994.5049 3057.8733 3098.1020 3141.5165 3156.9101 3191.6593 3292.3130 3891.8131 Zero-point correction (Hartree): 0.140999 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmpmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95937137 Electronic state : 2-A Cartesian coordinates (Angs): C 3.037607 0.283467 -0.313967 C 1.712730 0.579873 0.344156 C 0.495010 -0.207528 -0.020938 O 0.928737 1.534651 -0.247988 C 0.329353 -0.820064 -1.230051 C -0.519751 -0.322463 1.080116 O -1.768246 -0.858349 0.644198 N -2.588639 0.051378 -0.025363 O -3.539649 -0.469124 -0.516867 O -2.261901 1.198554 -0.019528 O 3.548963 -0.886151 0.293027 H 2.901819 0.162504 -1.391095 H 3.692981 1.144344 -0.151194 H 1.828844 0.678903 1.430045 H 4.441415 -1.047896 -0.018100 H 1.073325 -0.732838 -2.005009 H -0.564723 -1.387327 -1.443094 H -0.186663 -1.055759 1.814428 H -0.659456 0.642071 1.562925 Rotational constants (GHz): 2.8996700 0.5584100 0.5309900 Vibrational harmonic frequencies (cm-1): i553.0644 42.9099 54.7418 70.1681 83.7139 111.0782 218.2726 251.7019 277.2647 339.1034 349.0621 387.4212 428.5221 497.0324 542.4365 568.0791 659.2605 698.0735 816.3720 834.3910 861.3426 910.8027 934.0062 1007.8556 1016.2703 1079.5933 1103.6858 1122.0649 1136.0595 1187.0693 1241.4024 1254.6666 1283.8839 1314.1299 1378.2986 1402.2435 1413.0323 1426.9666 1474.1292 1485.8861 1527.1602 1552.0168 1775.0833 3028.2705 3046.1852 3090.2675 3099.5718 3157.9821 3190.6309 3291.0117 3901.2617 Zero-point correction (Hartree): 0.141070 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96329499 Electronic state : 2-A Cartesian coordinates (Angs): C -3.111065 -0.230173 0.272705 C -1.736209 -0.818006 -0.006696 C -0.485265 -0.150061 0.473274 O -1.158871 -0.420049 -1.188336 C -0.410437 1.177123 0.797043 C 0.682819 -1.081389 0.646740 O 1.914281 -0.405090 0.890561 N 2.508648 0.146354 -0.247281 O 3.446080 0.830218 0.015205 O 2.032762 -0.128444 -1.306068 O -3.250141 1.061981 -0.262005 H -3.857875 -0.908260 -0.154044 H -3.282822 -0.173344 1.348229 H -1.719777 -1.899983 0.170005 H -2.781691 1.064964 -1.106226 H -1.264840 1.821965 0.668834 H 0.513241 1.592922 1.173580 H 0.555156 -1.675849 1.551572 H 0.766118 -1.740803 -0.214233 Rotational constants (GHz): 2.8049600 0.5726000 0.5698400 Vibrational harmonic frequencies (cm-1): i535.9792 48.6590 59.4402 69.3961 118.3050 158.4074 220.6240 272.9406 307.5331 345.1553 365.9854 393.9490 463.0983 515.6280 594.8811 657.1369 696.2503 722.1226 816.6807 835.8708 895.1208 904.4726 918.9140 946.4453 1016.0217 1023.3687 1098.4290 1116.5771 1140.8381 1198.9827 1239.5213 1287.9637 1315.5208 1355.6163 1377.7396 1405.2615 1416.8188 1435.2311 1445.6868 1474.6796 1510.8932 1532.8332 1776.9768 3021.7461 3038.0573 3097.2944 3106.9143 3154.9001 3183.7376 3293.6563 3805.5082 Zero-point correction (Hartree): 0.141697 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96039954 Electronic state : 2-A Cartesian coordinates (Angs): C 3.001940 -0.515302 -0.088614 C 1.719523 0.090804 0.432112 C 0.385845 -0.511107 0.132908 O 1.150519 1.050641 -0.374895 C 0.132534 -1.288993 -0.962236 C -0.666208 -0.227110 1.168536 O -1.977455 -0.612415 0.762838 N -2.599708 0.279970 -0.115086 O -3.618985 -0.149842 -0.552858 O -2.063585 1.327640 -0.308184 O 4.023058 0.457677 -0.062754 H 3.325335 -1.333961 0.553634 H 2.855384 -0.899171 -1.100802 H 1.820845 0.395937 1.480448 H 3.740039 1.198909 -0.607551 H 0.891533 -1.475291 -1.703963 H -0.850688 -1.706282 -1.123911 H -0.496604 -0.843304 2.051442 H -0.638107 0.824011 1.446899 Rotational constants (GHz): 3.2152800 0.5228900 0.5059500 Vibrational harmonic frequencies (cm-1): i556.9836 42.9883 60.8050 67.0343 88.6989 151.2968 167.3219 292.3867 309.6839 347.1280 361.6915 390.9191 402.4273 505.9832 558.2069 587.2560 675.1599 707.0191 818.7818 869.0129 877.1977 902.4089 911.9566 963.2814 1015.9644 1076.7394 1094.4148 1116.0803 1140.6300 1185.6684 1229.8996 1290.2150 1315.7579 1358.4806 1378.7041 1402.4631 1409.7755 1423.6343 1472.0904 1472.6878 1500.8217 1544.8080 1777.1881 3029.3710 3066.6862 3099.9380 3124.7392 3157.9278 3190.1131 3293.9759 3851.7361 Zero-point correction (Hartree): 0.141427 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95643374 Electronic state : 2-A Cartesian coordinates (Angs): C -2.977135 0.490756 -0.122828 C -1.716558 -0.230766 0.303433 C -0.386451 0.438363 0.164000 O -1.092910 -1.030675 -0.617817 C -0.132408 1.401664 -0.770706 C 0.642861 0.009415 1.171769 O 1.953447 0.486996 0.876530 N 2.622123 -0.230743 -0.119862 O 3.638018 0.292047 -0.451874 O 2.122529 -1.245270 -0.497894 O -4.099861 -0.363084 -0.082313 H -3.121226 1.377427 0.504508 H -2.879735 0.807987 -1.158989 H -1.842651 -0.700105 1.290199 H -4.292838 -0.598306 0.828324 H -0.880543 1.689153 -1.491689 H 0.838982 1.870458 -0.830060 H 0.434655 0.465763 2.139479 H 0.636864 -1.073889 1.270198 Rotational constants (GHz): 3.2693200 0.5145400 0.4999500 Vibrational harmonic frequencies (cm-1): i577.0589 42.2535 59.5469 69.2757 88.9673 136.8073 174.1609 249.3291 291.3428 317.8093 351.0639 363.3439 401.9712 497.2750 560.5528 587.3480 674.3074 707.2235 818.7437 864.7973 870.3211 910.9739 917.9855 962.9518 1017.3652 1044.9728 1100.7272 1122.2542 1146.9422 1178.9474 1219.9495 1291.1658 1316.3161 1366.0479 1380.2951 1397.0107 1411.0216 1423.6002 1468.2040 1477.0071 1496.6107 1546.4687 1778.3961 2988.8815 3033.8600 3098.7886 3139.4906 3156.8081 3188.6582 3289.0400 3880.0323 Zero-point correction (Hartree): 0.140967 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95735918 Electronic state : 2-A Cartesian coordinates (Angs): C -2.968923 0.480724 -0.135863 C -1.715414 -0.244301 0.290873 C -0.387347 0.427188 0.161410 O -1.086994 -1.034384 -0.638520 C -0.133439 1.401859 -0.761204 C 0.638406 -0.011129 1.168187 O 1.948508 0.477102 0.885814 N 2.624289 -0.221067 -0.118233 O 3.640089 0.310849 -0.437112 O 2.130840 -1.231144 -0.516010 O -4.046277 -0.403581 0.100704 H -3.075065 1.400930 0.449408 H -2.890313 0.735265 -1.195271 H -1.860963 -0.721650 1.267247 H -4.845864 -0.049703 -0.292959 H -0.882624 1.695678 -1.478904 H 0.836216 1.875018 -0.814061 H 0.422830 0.430728 2.140868 H 0.636734 -1.095582 1.251869 Rotational constants (GHz): 3.2847500 0.5158100 0.5014200 Vibrational harmonic frequencies (cm-1): i582.2191 42.7633 59.5278 69.7538 92.5301 136.5470 178.6649 219.4022 289.2036 318.2750 353.6143 363.4829 397.9713 491.4843 562.3323 587.6524 673.9718 706.5206 819.0395 862.7738 872.9681 911.3807 926.7834 959.3861 1016.7184 1075.9386 1109.4446 1115.3313 1141.1779 1172.7227 1249.9469 1279.3967 1294.8461 1315.5005 1378.1304 1397.3947 1412.5847 1427.8436 1475.1862 1487.2567 1511.4674 1545.5312 1777.0156 3028.2690 3031.8914 3089.0118 3100.0096 3157.6603 3187.1429 3286.9799 3899.9208 Zero-point correction (Hartree): 0.140928 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95741270 Electronic state : 2-A Cartesian coordinates (Angs): C -2.568646 -0.783844 -0.446393 C -1.116646 -0.531603 -0.104976 C -0.610604 0.868979 0.084886 O -0.256897 -0.389102 -1.165018 C -1.234071 1.956079 -0.455093 C 0.629766 1.059574 0.927511 O 1.842365 0.889900 0.189499 N 2.273302 -0.426490 0.064135 O 3.150820 -0.548303 -0.724652 O 1.762185 -1.252750 0.765364 O -3.406367 -0.612973 0.677780 H -2.904667 -0.085743 -1.209992 H -2.651884 -1.789377 -0.868866 H -0.755796 -1.201376 0.684115 H -3.299385 -1.357447 1.274010 H -2.128353 1.862358 -1.050246 H -0.829536 2.947569 -0.310029 H 0.687884 2.094304 1.257255 H 0.632981 0.405861 1.795423 Rotational constants (GHz): 2.2044600 0.6745300 0.6073700 Vibrational harmonic frequencies (cm-1): i552.9004 49.9029 62.8939 74.7400 110.6100 145.0676 210.7029 251.9089 260.4579 284.7529 363.4962 443.5524 459.8882 489.7294 559.8990 569.7287 685.4648 691.7152 785.1251 813.4819 881.9366 918.0833 937.4990 998.8157 1002.9231 1066.5238 1081.7685 1127.0810 1140.0234 1176.2710 1230.4979 1288.7505 1317.6770 1370.2428 1372.8524 1382.8172 1414.0239 1434.3439 1462.9210 1498.3741 1513.6888 1559.3717 1775.0638 3036.5380 3056.1428 3118.4295 3140.5723 3170.7386 3185.3696 3285.9389 3886.9274 Zero-point correction (Hartree): 0.141577 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95994294 Electronic state : 2-A Cartesian coordinates (Angs): C 3.050499 0.276355 -0.294923 C 1.728104 0.631894 0.350573 C 0.510549 -0.175518 0.013488 O 0.938629 1.551977 -0.286104 C 0.365220 -0.847475 -1.167291 C -0.516813 -0.244098 1.107806 O -1.750996 -0.820957 0.686553 N -2.574105 0.039883 -0.045338 O -3.514473 -0.518978 -0.513085 O -2.255939 1.187679 -0.105815 O 3.573003 -0.919566 0.241763 H 2.933802 0.230607 -1.380294 H 3.772238 1.062045 -0.075466 H 1.834623 0.778258 1.432111 H 3.001557 -1.648702 -0.015034 H 1.109236 -0.772612 -1.944824 H -0.520182 -1.433996 -1.364592 H -0.185482 -0.927974 1.889041 H -0.674196 0.745002 1.532014 Rotational constants (GHz): 2.8525100 0.5650300 0.5346400 Vibrational harmonic frequencies (cm-1): i574.4488 42.7264 57.5121 70.3005 93.9200 114.8419 227.9022 275.5891 315.8010 339.9591 352.1513 387.9954 431.3882 491.2257 550.1679 579.1029 658.1052 697.1544 815.0673 829.5399 865.4052 909.6461 930.2062 988.0589 1017.0701 1086.6324 1111.5122 1114.3762 1132.8961 1159.2690 1231.0091 1275.4586 1313.7643 1348.7798 1378.0745 1397.6791 1407.4642 1422.7784 1462.6008 1474.0351 1516.1850 1547.1937 1777.5752 3029.2507 3069.4388 3099.4634 3127.2323 3157.3910 3185.7407 3284.4644 3863.4044 Zero-point correction (Hartree): 0.141279 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95780343 Electronic state : 2-A Cartesian coordinates (Angs): C -2.559888 -0.826763 -0.413438 C -1.112984 -0.563679 -0.075981 C -0.618172 0.846381 0.065063 O -0.254269 -0.451904 -1.140674 C -1.250657 1.908010 -0.512648 C 0.618742 1.072762 0.902764 O 1.832649 0.905945 0.165900 N 2.285883 -0.406062 0.072059 O 3.162246 -0.532038 -0.718048 O 1.792495 -1.222655 0.795826 O -3.317018 -0.556234 0.749236 H -2.866570 -0.204418 -1.257711 H -2.647495 -1.873357 -0.719497 H -0.759439 -1.204118 0.736620 H -4.211209 -0.882953 0.635135 H -2.143346 1.782796 -1.104673 H -0.856902 2.908161 -0.401426 H 0.661464 2.114743 1.211436 H 0.631232 0.436398 1.783219 Rotational constants (GHz): 2.2442500 0.6749300 0.6101500 Vibrational harmonic frequencies (cm-1): i556.0620 49.8220 62.1363 73.5110 109.5703 142.8580 243.1422 252.8269 270.5882 284.3350 362.0909 443.9281 456.9668 493.7357 561.5496 570.8916 685.2037 692.0286 788.7840 813.3238 879.0791 917.8361 939.3138 997.5237 1012.6011 1076.9310 1098.5209 1122.1106 1150.5696 1188.5247 1247.3073 1254.5640 1287.8679 1316.7283 1374.1880 1406.4406 1415.0496 1436.2257 1480.6869 1498.9592 1529.1537 1560.4233 1775.1427 3045.6178 3066.6996 3088.4138 3119.1607 3172.4299 3185.5063 3285.2383 3901.6834 Zero-point correction (Hartree): 0.141674 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96207122 Electronic state : 2-A Cartesian coordinates (Angs): C -2.560050 -0.860857 0.577061 C -1.083639 -0.500497 0.548587 C -0.619489 0.896486 0.242707 O -0.471338 -0.655266 -0.674076 C -1.410530 1.817330 -0.385684 C 0.768604 1.287312 0.699563 O 1.793093 0.905969 -0.220697 N 2.251872 -0.399895 -0.079390 O 1.949539 -0.995410 0.915235 O 2.938564 -0.744176 -0.983148 O -3.199721 -0.598903 -0.647838 H -2.638838 -1.922098 0.835401 H -3.068470 -0.287934 1.353517 H -0.536160 -0.938231 1.387588 H -2.574194 -0.831296 -1.344971 H -2.404613 1.563334 -0.719359 H -1.036767 2.814812 -0.570996 H 0.849137 2.371785 0.719212 H 0.996318 0.892535 1.686126 Rotational constants (GHz): 2.2353200 0.7032900 0.6282500 Vibrational harmonic frequencies (cm-1): i541.6392 63.7361 66.0317 114.3807 122.7726 174.5350 219.5331 278.4856 284.6454 325.1273 371.3723 452.0446 460.8076 546.7284 584.4861 680.3464 685.0949 729.2497 794.4454 814.5837 914.8096 916.2186 920.8344 940.0622 1010.3205 1025.0231 1082.5632 1115.8126 1156.1595 1200.8456 1246.7533 1290.7089 1316.6578 1358.8018 1371.9001 1412.2992 1424.6706 1433.6915 1444.3987 1494.8392 1511.3219 1543.6193 1775.6836 3036.2115 3067.8158 3106.0058 3115.8267 3167.4969 3174.7097 3283.4054 3810.9088 Zero-point correction (Hartree): 0.142246 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95840893 Electronic state : 2-A Cartesian coordinates (Angs): C -2.729334 -0.208460 0.205930 C -1.224450 -0.149055 0.322409 C -0.472656 1.138437 0.160146 O -0.536968 -0.361096 -0.854500 C -0.970999 2.208317 -0.526868 C 0.898682 1.233320 0.790933 O 1.935701 0.750876 -0.064890 N 2.143173 -0.626634 -0.014196 O 1.642840 -1.234220 0.887611 O 2.847128 -1.014140 -0.886517 O -3.133664 -1.540722 -0.022150 H -3.193505 0.108467 1.139522 H -3.075405 0.444616 -0.598794 H -0.855352 -0.747768 1.159860 H -2.709562 -1.848921 -0.829031 H -1.934475 2.178185 -1.009767 H -0.384714 3.110211 -0.632202 H 1.161661 2.279594 0.930067 H 0.941396 0.721123 1.747980 Rotational constants (GHz): 1.8604100 0.7407600 0.6044200 Vibrational harmonic frequencies (cm-1): i559.5286 51.0517 66.9979 76.2233 118.9844 156.5614 187.8586 275.7167 287.6564 349.7420 371.1134 397.7930 454.4694 517.7488 563.0269 582.6379 683.4871 703.8204 812.9618 857.3113 886.5559 900.4009 917.2831 967.2058 1003.3835 1077.4924 1090.1701 1112.8057 1150.6540 1193.6973 1231.5421 1289.6931 1318.4998 1359.9423 1373.7434 1404.1708 1414.7543 1433.1001 1467.6419 1497.9730 1501.3728 1555.1660 1778.2589 3059.8947 3071.6437 3117.9408 3123.9011 3172.4256 3184.1635 3286.9120 3854.6479 Zero-point correction (Hartree): 0.141958 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95516181 Electronic state : 2-A Cartesian coordinates (Angs): C -2.716030 -0.204152 0.091914 C -1.207618 -0.181821 0.204554 C -0.466905 1.123367 0.170569 O -0.483595 -0.287963 -0.957145 C -0.982808 2.237123 -0.426588 C 0.887558 1.191818 0.838663 O 1.950609 0.746233 -0.005481 N 2.152488 -0.631314 -0.015961 O 2.891944 -0.978851 -0.875021 O 1.612676 -1.281974 0.832977 O -3.202051 -1.520267 -0.056363 H -3.152656 0.290865 0.966968 H -3.027018 0.329727 -0.803745 H -0.848849 -0.835273 1.008829 H -2.971257 -2.037792 0.719128 H -1.941621 2.223767 -0.920723 H -0.419579 3.159273 -0.447926 H 1.145315 2.231553 1.027291 H 0.906413 0.641658 1.775492 Rotational constants (GHz): 1.8657800 0.7315200 0.5975200 Vibrational harmonic frequencies (cm-1): i576.1704 54.5468 70.3650 88.9294 118.7005 167.0710 179.8579 268.8647 280.5226 290.8028 360.5863 370.3907 449.2618 510.8789 566.2684 580.0814 684.0793 704.2322 813.0928 852.4867 882.4993 911.5467 919.7029 968.9584 1000.2194 1056.2174 1084.9584 1125.7389 1159.7399 1186.2289 1223.7463 1292.4591 1322.5942 1366.6313 1371.6911 1404.3174 1413.7026 1434.0069 1467.5432 1492.6228 1500.2620 1555.1530 1777.1527 3028.6395 3036.1564 3116.2544 3137.8737 3168.5248 3183.3922 3283.6352 3875.2982 Zero-point correction (Hartree): 0.141607 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95532908 Electronic state : 2-A Cartesian coordinates (Angs): C -2.716500 -0.190840 0.050437 C -1.213391 -0.188488 0.191565 C -0.466296 1.111688 0.171493 O -0.473135 -0.295787 -0.961896 C -0.968894 2.229355 -0.428990 C 0.879036 1.169523 0.857833 O 1.952642 0.747724 0.015190 N 2.165508 -0.629259 -0.016421 O 1.626766 -1.297114 0.818020 O 2.912659 -0.955567 -0.877951 O -3.124792 -1.542971 0.099859 H -3.158404 0.387302 0.869930 H -2.988842 0.269587 -0.902311 H -0.887837 -0.854093 0.995885 H -4.053916 -1.607510 -0.128370 H -1.921288 2.219847 -0.936129 H -0.403134 3.150178 -0.439384 H 1.130139 2.205461 1.074751 H 0.887862 0.596337 1.780767 Rotational constants (GHz): 1.8815200 0.7289800 0.5972300 Vibrational harmonic frequencies (cm-1): i580.2625 50.1677 68.3664 86.4219 116.5588 166.9408 179.1219 221.1660 275.3591 292.4441 362.1639 367.3535 448.5910 501.0575 566.6702 580.9151 683.6841 703.6647 813.0556 851.4197 880.0663 916.5785 919.3926 965.1417 1004.3918 1077.2045 1102.9058 1116.6318 1145.2360 1183.0649 1248.3588 1281.7725 1290.7354 1322.1617 1371.5178 1401.0540 1414.2816 1435.2952 1483.6859 1491.0254 1512.4771 1554.3745 1778.1534 3023.9026 3067.1973 3086.5954 3116.1472 3169.1011 3181.7919 3281.0648 3900.0235 Zero-point correction (Hartree): 0.141375 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mppmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96064661 Electronic state : 2-A Cartesian coordinates (Angs): C -2.813165 -0.852658 -0.110368 C -1.762357 0.200415 -0.372533 C -0.381429 0.096993 0.177702 O -1.731581 1.240382 0.536343 C -0.069443 -0.608043 1.308773 C 0.653212 0.833078 -0.630518 O 1.926943 0.912347 0.006552 N 2.726940 -0.215489 -0.151002 O 2.306719 -1.107355 -0.830261 O 3.757168 -0.133281 0.435865 O -4.093141 -0.296975 -0.318143 H -2.706137 -1.679647 -0.811384 H -2.717498 -1.239512 0.906726 H -1.781507 0.528598 -1.418015 H -4.192051 0.450650 0.279773 H -0.830242 -1.122284 1.872259 H 0.936954 -0.620949 1.699554 H 0.761211 0.379703 -1.613928 H 0.350915 1.872208 -0.739149 Rotational constants (GHz): 3.2932900 0.4919300 0.4767600 Vibrational harmonic frequencies (cm-1): i540.8621 23.0503 60.8050 80.0231 91.0895 157.5968 162.9429 280.5314 319.5118 327.6854 361.6291 391.8535 414.8236 506.2296 547.7475 578.2328 677.7508 713.7986 818.5847 859.3569 874.5337 900.9678 921.0653 964.5197 1015.0855 1074.7347 1089.9020 1114.5618 1141.8627 1186.2051 1230.0463 1291.9223 1315.9400 1357.7851 1377.9742 1401.7849 1414.3291 1424.0349 1472.2184 1476.4270 1500.4351 1548.7104 1769.9660 3033.8896 3067.6604 3109.0555 3127.9396 3163.3567 3195.1427 3294.0060 3853.3845 Zero-point correction (Hartree): 0.141435 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95910217 Electronic state : 2-A Cartesian coordinates (Angs): C 3.037432 0.252715 0.196790 C 1.882043 -0.520721 -0.388268 C 0.497528 -0.342477 0.142071 O 1.627015 -1.753181 0.161779 C 0.232166 0.055226 1.422360 C -0.578354 -0.620425 -0.868579 O -1.870180 -0.818034 -0.292363 N -2.594239 0.345294 -0.059210 O -2.102294 1.386637 -0.385862 O -3.645731 0.135905 0.455533 O 2.975527 1.558620 -0.338181 H 2.976581 0.250778 1.287511 H 3.960799 -0.260147 -0.089313 H 1.912383 -0.497485 -1.483802 H 3.749945 2.055814 -0.068907 H 1.030768 0.258647 2.117009 H -0.780195 0.133744 1.788417 H -0.621287 0.180797 -1.604045 H -0.368910 -1.564689 -1.365897 Rotational constants (GHz): 2.4066700 0.5720300 0.5204000 Vibrational harmonic frequencies (cm-1): i535.8311 28.9193 58.6410 73.0791 87.5872 123.4728 210.2463 244.6986 263.0814 312.5417 361.7415 415.4897 420.5968 493.6818 540.6258 552.2731 670.2276 699.3175 816.9758 830.8352 851.4227 920.2841 931.9962 1006.5356 1019.1384 1078.7239 1099.2756 1123.5063 1135.3480 1189.9497 1241.0507 1255.1637 1285.7206 1319.9507 1376.7555 1403.9416 1418.4693 1427.0155 1475.8502 1487.6070 1527.7888 1556.5249 1766.5900 3032.6746 3045.4794 3088.9896 3109.1391 3163.8192 3197.6360 3293.7465 3901.2136 Zero-point correction (Hartree): 0.141099 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95886821 Electronic state : 2-A Cartesian coordinates (Angs): C 3.258155 -0.042749 0.116018 C 1.851104 -0.368214 0.568982 C 0.679486 0.327576 -0.050156 O 1.368473 0.341320 1.637769 C 0.759913 1.568255 -0.613640 C -0.586815 -0.469654 -0.023080 O -1.685149 0.450803 -0.056282 N -2.924918 -0.158474 -0.094227 O -3.825643 0.616272 -0.145959 O -2.951806 -1.356833 -0.070307 O 3.549200 -0.625235 -1.136995 H 3.379541 1.033070 0.011283 H 3.953667 -0.372592 0.892809 H 1.694973 -1.454157 0.630572 H 3.735720 -1.559575 -1.023557 H 1.691234 2.110363 -0.633964 H -0.117600 2.044555 -1.022860 H -0.639967 -1.125738 -0.893078 H -0.634798 -1.068510 0.883840 Rotational constants (GHz): 2.8497900 0.4680300 0.4586800 Vibrational harmonic frequencies (cm-1): i526.1274 39.0459 54.5436 67.8396 98.7155 151.2564 167.3912 209.5451 246.0893 287.9011 335.1361 379.4713 422.9393 489.7216 551.9111 568.4341 641.9268 741.7468 821.2109 842.1731 874.7364 951.8845 969.4840 997.8081 1022.3526 1061.4925 1097.1423 1127.1822 1141.1546 1167.7559 1230.4651 1276.7847 1294.3402 1371.3039 1375.4988 1380.5324 1413.4871 1436.9473 1470.8482 1499.8116 1514.4310 1554.5799 1763.4097 3001.2006 3058.7090 3084.2080 3143.4472 3149.6944 3198.2231 3298.2878 3890.6387 Zero-point correction (Hartree): 0.141098 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96012092 Electronic state : 2-A Cartesian coordinates (Angs): C 3.261804 -0.122534 0.099903 C 1.862716 -0.512566 0.526914 C 0.698305 0.292304 0.029268 O 1.384759 0.031540 1.690232 C 0.806373 1.604707 -0.333165 C -0.580855 -0.478422 -0.072502 O -1.661660 0.458511 0.013029 N -2.912863 -0.116369 -0.119965 O -2.960019 -1.305067 -0.264795 O -3.798208 0.675552 -0.069852 O 3.491853 -0.451071 -1.252633 H 3.434292 0.936104 0.307735 H 3.979151 -0.692409 0.689001 H 1.695196 -1.589668 0.412743 H 2.931951 0.101236 -1.805353 H 1.744912 2.128691 -0.240420 H -0.057205 2.158301 -0.668258 H -0.633839 -1.005705 -1.026051 H -0.648283 -1.198624 0.739999 Rotational constants (GHz): 2.8360800 0.4716500 0.4659600 Vibrational harmonic frequencies (cm-1): i555.4042 39.2043 55.5942 78.6074 101.5540 152.4805 171.9862 240.7178 283.5571 337.0474 348.4113 381.0675 421.1385 489.7939 559.0584 578.8327 641.2512 741.1515 820.7700 840.1870 874.5253 948.6986 967.8846 989.5295 1021.9067 1081.3432 1111.6910 1116.3382 1142.4614 1162.1874 1231.4672 1273.2700 1291.3647 1347.9434 1372.5919 1398.6642 1412.1966 1435.6040 1465.3211 1501.0029 1517.5710 1551.4071 1765.6188 3035.3655 3068.9162 3085.9031 3127.9994 3150.7323 3191.5941 3290.4694 3861.0742 Zero-point correction (Hartree): 0.141417 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95962780 Electronic state : 2-A Cartesian coordinates (Angs): C 3.253752 -0.069521 0.121653 C 1.850879 -0.399514 0.568903 C 0.683877 0.319450 -0.031752 O 1.375099 0.290524 1.653800 C 0.773180 1.572706 -0.564740 C -0.585349 -0.472801 -0.025845 O -1.679438 0.453705 -0.047718 N -2.921695 -0.147973 -0.102362 O -2.955526 -1.346252 -0.099303 O -3.818311 0.632590 -0.145138 O 3.436946 -0.667833 -1.145385 H 3.392089 1.013585 0.089772 H 3.945732 -0.474940 0.865784 H 1.696205 -1.484022 0.600635 H 4.356344 -0.594880 -1.407777 H 1.709188 2.107314 -0.569168 H -0.099875 2.065578 -0.963623 H -0.635672 -1.112516 -0.907954 H -0.640349 -1.088101 0.869515 Rotational constants (GHz): 2.8493800 0.4712600 0.4626100 Vibrational harmonic frequencies (cm-1): i531.1676 39.2989 54.3502 67.1014 98.4449 151.4518 168.9614 228.0386 253.7829 289.6940 335.5076 379.8014 419.4296 494.9151 553.5198 568.7980 641.1292 743.0528 821.5151 845.6869 871.1750 954.1551 969.6344 1004.8288 1024.0508 1078.1180 1102.7869 1122.9789 1145.8113 1187.7751 1241.1912 1254.9932 1276.9017 1294.3154 1373.1411 1404.6615 1416.7839 1441.6863 1486.0051 1499.4224 1529.3226 1556.0503 1762.5997 3034.9008 3046.2156 3086.3484 3091.1310 3151.2068 3198.0357 3297.9212 3901.2546 Zero-point correction (Hartree): 0.141155 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mpttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96348542 Electronic state : 2-A Cartesian coordinates (Angs): C 3.215766 -0.513143 -0.474141 C 1.797172 -0.836863 -0.029527 C 0.669081 0.120913 -0.266241 O 1.490750 -0.463743 1.257557 C 0.851101 1.459697 -0.475772 C -0.680741 -0.527261 -0.302218 O -1.647263 0.457877 0.083950 N -2.954347 0.009821 0.033375 O -3.134475 -1.128793 -0.295733 O -3.746381 0.843824 0.334565 O 3.706994 0.655785 0.132189 H 3.847446 -1.372615 -0.225892 H 3.246363 -0.373872 -1.555418 H 1.525423 -1.867144 -0.285467 H 3.370435 0.661921 1.036968 H 1.841298 1.886017 -0.452216 H 0.000489 2.103571 -0.641795 H -0.908094 -0.878436 -1.309963 H -0.714214 -1.367842 0.387320 Rotational constants (GHz): 3.4822100 0.4720300 0.4468100 Vibrational harmonic frequencies (cm-1): i509.7282 40.4137 55.3347 88.6934 134.5447 149.4163 195.0633 242.8850 267.3311 311.0660 347.3898 385.0205 467.2113 520.2644 596.5609 637.9054 713.0583 754.7546 821.1818 843.0758 910.3554 923.9666 953.9943 970.4912 1016.6205 1030.0909 1093.1008 1118.5972 1149.7655 1201.7198 1240.9738 1279.1811 1296.8636 1356.3567 1372.0960 1410.7659 1424.2840 1438.9717 1452.1758 1500.1172 1512.1761 1537.5256 1764.8410 3026.9980 3041.7084 3083.0155 3107.1639 3149.9402 3185.9940 3293.4385 3805.7712 Zero-point correction (Hartree): 0.141748 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96054041 Electronic state : 2-A Cartesian coordinates (Angs): C 3.165981 0.104511 -0.544669 C 1.822020 -0.410819 -0.084451 C 0.580448 0.410338 -0.216488 O 1.517871 -0.162403 1.236587 C 0.582520 1.776102 -0.266272 C -0.674917 -0.400994 -0.311926 O -1.764826 0.426949 0.110517 N -3.001835 -0.185210 0.018661 O -3.028127 -1.317779 -0.372281 O -3.898015 0.521152 0.352316 O 4.189810 -0.639952 0.077795 H 3.279072 -0.034704 -1.619398 H 3.264145 1.167880 -0.315230 H 1.675587 -1.454480 -0.385034 H 4.092819 -0.540352 1.030067 H 1.501539 2.333921 -0.192782 H -0.344430 2.324300 -0.334417 H -0.842919 -0.722556 -1.340828 H -0.602983 -1.276103 0.330366 Rotational constants (GHz): 3.4977100 0.4425100 0.4196500 Vibrational harmonic frequencies (cm-1): i537.4446 39.7653 57.9228 74.6643 105.5051 138.8334 195.0460 207.2335 258.2874 331.4257 355.4237 377.0624 397.3635 506.0523 564.0723 590.7516 644.4914 760.9067 820.8183 878.8051 899.3354 901.4438 962.5843 976.4179 1021.6795 1073.4130 1093.2580 1117.6095 1148.8720 1187.4743 1230.1227 1278.9421 1298.2136 1358.4994 1372.8413 1403.5651 1413.4164 1436.4182 1473.5701 1499.6500 1501.1298 1547.4993 1765.2959 3034.6853 3067.1199 3084.4199 3126.4909 3148.3995 3197.1142 3298.1286 3852.4294 Zero-point correction (Hartree): 0.141416 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95677324 Electronic state : 2-A Cartesian coordinates (Angs): C 3.156860 0.150163 -0.451964 C 1.830024 -0.374007 0.054835 C 0.579211 0.414761 -0.174090 O 1.468719 -0.058933 1.339592 C 0.579044 1.772482 -0.320589 C -0.665060 -0.413606 -0.261356 O -1.773383 0.426210 0.084057 N -3.002013 -0.200666 -0.011328 O -3.008663 -1.353091 -0.341366 O -3.913422 0.514133 0.256864 O 4.231438 -0.641841 0.004956 H 3.133753 0.207874 -1.545817 H 3.329754 1.147319 -0.052665 H 1.703442 -1.436460 -0.197332 H 4.187290 -1.510390 -0.401911 H 1.495245 2.336739 -0.252200 H -0.344923 2.312177 -0.460073 H -0.803263 -0.792200 -1.275153 H -0.605186 -1.250989 0.430609 Rotational constants (GHz): 3.4270700 0.4411100 0.4174200 Vibrational harmonic frequencies (cm-1): i557.0286 40.0308 60.2749 79.2288 99.6114 142.0228 198.7901 204.8913 253.6559 271.3827 332.4070 367.6818 376.7563 498.4198 568.5145 588.9949 643.6394 760.1220 821.0771 875.7871 889.6940 917.0357 964.9058 977.5708 1022.9801 1044.2724 1098.7226 1122.8823 1155.0716 1182.3879 1219.8068 1281.4943 1299.8546 1367.2650 1374.2459 1399.0320 1413.7776 1436.5241 1470.6286 1497.7756 1501.9022 1548.4695 1764.4354 2997.0932 3034.4526 3084.9495 3139.9994 3148.5694 3194.8662 3294.6695 3880.3461 Zero-point correction (Hartree): 0.141039 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95761679 Electronic state : 2-A Cartesian coordinates (Angs): C 3.151806 0.157429 -0.432526 C 1.828991 -0.372324 0.066572 C 0.580087 0.415135 -0.166451 O 1.462699 -0.055519 1.351620 C 0.580432 1.772416 -0.315090 C -0.662597 -0.414618 -0.257784 O -1.772738 0.425456 0.083175 N -3.000744 -0.200466 -0.017300 O -3.913150 0.514901 0.247635 O -3.007303 -1.352637 -0.347803 O 4.129902 -0.793062 -0.060943 H 3.108934 0.278476 -1.520658 H 3.346607 1.127441 0.030392 H 1.722116 -1.433282 -0.186538 H 5.004889 -0.433734 -0.218448 H 1.497877 2.334970 -0.245477 H -0.342087 2.313488 -0.458754 H -0.796355 -0.793816 -1.271843 H -0.604359 -1.251620 0.434625 Rotational constants (GHz): 3.3946800 0.4438400 0.4194300 Vibrational harmonic frequencies (cm-1): i562.4526 40.0128 60.3568 80.6626 101.1400 143.0013 197.6720 209.6090 243.7960 258.2976 330.7330 369.8154 376.7947 491.9454 570.9538 590.0444 642.8593 760.1022 821.3150 873.1143 894.2320 921.9895 965.6292 975.8880 1023.3429 1071.2944 1112.6418 1114.7354 1146.2709 1175.9283 1248.7155 1277.7579 1283.4721 1301.5578 1372.2124 1398.7459 1415.4746 1441.4856 1487.7806 1501.6631 1512.1574 1547.8364 1763.5140 3028.3542 3038.7871 3086.2778 3089.1810 3150.1907 3193.2622 3292.8911 3900.1211 Zero-point correction (Hartree): 0.141009 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmmmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96082041 Electronic state : 2-A Cartesian coordinates (Angs): C 2.487318 0.925175 0.003286 C 1.571653 -0.101808 -0.625757 C 0.572728 -0.827451 0.219526 O 2.030845 -1.394114 -0.684196 C 0.717197 -1.006634 1.566665 C -0.635499 -1.333412 -0.513473 O -1.454799 -0.246472 -0.981766 N -2.231382 0.357499 -0.003093 O -2.248378 -0.146755 1.083490 O -2.804110 1.322357 -0.395763 O 1.787254 2.099160 0.354494 H 2.924401 0.525389 0.915833 H 3.309624 1.130917 -0.688317 H 1.122744 0.268401 -1.556044 H 1.520206 2.567708 -0.439948 H 1.581875 -0.640211 2.096592 H -0.041523 -1.530106 2.129058 H -0.333802 -1.820483 -1.437033 H -1.230714 -2.012742 0.089956 Rotational constants (GHz): 1.6735100 0.7516300 0.6509100 Vibrational harmonic frequencies (cm-1): i529.3866 30.9034 57.2201 76.1941 100.0197 120.5817 233.4279 246.4242 268.3989 304.5934 363.1775 429.5238 461.6307 492.7604 530.2879 559.3664 672.1567 709.0696 780.3989 820.8760 873.5496 924.2146 956.9515 996.2618 1002.1313 1061.6903 1076.7265 1128.3299 1140.9645 1178.5473 1225.1917 1282.1454 1318.2841 1353.2284 1370.3220 1386.6853 1401.5353 1439.4287 1467.2779 1487.5087 1515.6717 1554.8468 1766.8974 3019.4177 3054.8522 3123.9891 3140.2489 3181.6696 3188.8850 3290.2559 3879.0562 Zero-point correction (Hartree): 0.141346 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95938228 Electronic state : 2-A Cartesian coordinates (Angs): C 2.376686 0.662423 0.684639 C 1.482623 0.064993 -0.373327 C 0.350764 -0.827690 0.027770 O 1.860970 -1.140755 -0.915016 C 0.342579 -1.544493 1.190636 C -0.797165 -0.887879 -0.937930 O -1.539291 0.345777 -0.955988 N -2.410787 0.514920 0.107778 O -2.536257 -0.396687 0.876752 O -2.941780 1.578466 0.109689 O 3.373846 1.394832 0.001049 H 1.781319 1.311982 1.335645 H 2.816286 -0.140741 1.280987 H 1.188497 0.821505 -1.107631 H 4.027351 1.710614 0.627803 H 1.176354 -1.519029 1.874797 H -0.500792 -2.172182 1.437463 H -0.419896 -0.955649 -1.954768 H -1.466425 -1.718118 -0.731357 Rotational constants (GHz): 1.9585600 0.6118000 0.5594900 Vibrational harmonic frequencies (cm-1): i555.7739 31.8015 63.8178 92.5519 109.9619 136.5262 178.6724 210.5004 232.0364 311.1364 348.4558 424.3575 464.7570 491.1906 516.2066 563.8543 674.7187 710.2037 821.2303 860.1905 877.7085 918.2025 927.5093 980.7634 1001.1403 1073.5441 1103.9425 1115.8858 1144.5260 1181.4667 1247.7432 1280.0739 1286.4110 1327.7682 1354.5407 1401.3820 1407.4178 1440.4969 1488.4315 1491.0691 1511.8776 1551.2683 1763.5706 3029.1558 3057.6039 3085.8706 3125.7347 3183.6518 3185.8043 3286.0363 3899.7067 Zero-point correction (Hartree): 0.141184 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96112688 Electronic state : 2-A Cartesian coordinates (Angs): C 2.522102 0.807975 -0.058862 C 1.518278 -0.166277 -0.636097 C 0.514527 -0.794470 0.274602 O 1.900138 -1.485477 -0.702164 C 0.671350 -0.861726 1.624979 C -0.702418 -1.389225 -0.384586 O -1.922090 -0.853927 0.158304 N -2.143867 0.477751 -0.141859 O -3.117573 0.920513 0.374573 O -1.358297 1.019934 -0.871082 O 1.897600 1.972191 0.437713 H 3.048466 0.344162 0.773443 H 3.265341 1.043412 -0.827025 H 1.048050 0.217411 -1.548849 H 1.330817 2.350218 -0.240684 H 1.518224 -0.412765 2.119467 H -0.072585 -1.353135 2.237048 H -0.675315 -1.249215 -1.462115 H -0.797204 -2.447881 -0.157242 Rotational constants (GHz): 1.7589000 0.7784300 0.6519800 Vibrational harmonic frequencies (cm-1): i516.6342 50.1190 60.2443 80.5635 88.4363 141.8402 223.2053 251.2890 273.1253 314.7062 350.3894 415.7695 442.4770 486.6643 556.0102 574.8648 662.7376 713.5793 809.7023 826.0543 893.3663 928.8066 960.5746 993.5075 1011.7597 1052.5484 1069.8985 1129.8215 1150.5132 1190.5983 1220.8642 1274.8463 1314.1102 1355.1059 1371.5014 1398.8956 1411.7140 1426.8379 1463.6354 1492.8065 1523.2769 1556.9420 1762.6046 3032.5918 3047.3410 3120.9526 3132.1875 3176.1894 3178.9265 3281.9176 3862.8464 Zero-point correction (Hartree): 0.141495 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96158751 Electronic state : 2-A Cartesian coordinates (Angs): C 2.587380 0.735888 0.043591 C 1.601256 -0.224366 -0.580460 C 0.480495 -0.768301 0.256656 O 1.917115 -1.560470 -0.546322 C 0.510074 -0.810667 1.616226 C -0.700099 -1.322998 -0.501101 O -1.949714 -0.864018 0.034887 N -2.170537 0.493603 -0.130779 O -1.339629 1.118336 -0.731201 O -3.184762 0.867618 0.361768 O 2.042476 2.032187 0.138172 H 2.926613 0.354236 1.010537 H 3.461614 0.806241 -0.603007 H 1.237123 0.145980 -1.544185 H 1.185014 1.985051 0.571940 H 1.351697 -0.435583 2.177637 H -0.318642 -1.232600 2.168135 H -0.633730 -1.085330 -1.560001 H -0.774458 -2.399766 -0.373517 Rotational constants (GHz): 1.8039500 0.7612300 0.6307400 Vibrational harmonic frequencies (cm-1): i533.9047 45.0340 54.2663 73.1859 93.5864 134.5117 232.6158 252.6228 297.5059 332.1301 346.5853 414.9580 433.3785 494.6361 538.9836 589.6291 661.0182 712.5080 806.1504 825.5945 893.0213 927.2862 952.4486 998.2811 1001.2508 1067.1840 1105.5362 1122.7729 1150.3435 1173.7359 1234.8724 1273.5860 1306.5690 1329.9283 1373.7396 1401.7012 1410.4578 1428.8847 1463.6532 1492.5834 1521.2639 1557.4428 1763.5747 3050.9977 3061.3632 3119.5238 3119.8655 3175.1215 3178.2503 3278.2129 3853.1569 Zero-point correction (Hartree): 0.141532 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96000135 Electronic state : 2-A Cartesian coordinates (Angs): C 2.589858 0.712598 -0.057256 C 1.521184 -0.184250 -0.633937 C 0.494245 -0.773544 0.279914 O 1.844691 -1.519012 -0.707040 C 0.646117 -0.841157 1.630376 C -0.733315 -1.349313 -0.379065 O -1.943844 -0.821452 0.183842 N -2.190374 0.504441 -0.142820 O -3.155908 0.944881 0.393564 O -1.434298 1.034357 -0.905679 O 1.970084 1.923722 0.321629 H 3.068654 0.211407 0.788587 H 3.351051 0.869092 -0.827225 H 1.068944 0.240375 -1.534401 H 2.638267 2.588761 0.496701 H 1.505773 -0.418925 2.126310 H -0.116241 -1.303574 2.242310 H -0.713209 -1.192288 -1.454094 H -0.824948 -2.411911 -0.169167 Rotational constants (GHz): 1.7831800 0.7515300 0.6368600 Vibrational harmonic frequencies (cm-1): i516.6372 37.5057 57.1844 75.3845 86.7640 127.9544 188.7910 234.8654 260.4274 315.0304 350.8767 418.3161 437.7352 494.8015 548.1380 575.5459 662.8933 710.0035 807.3020 824.9093 890.6886 924.6789 957.2045 994.6201 1006.3007 1065.8226 1096.5896 1124.3733 1157.4699 1178.7502 1240.1435 1257.0587 1276.1171 1314.9052 1373.3938 1404.1348 1411.7408 1429.9494 1479.7297 1491.9570 1528.8729 1558.0839 1767.6375 3041.6086 3062.7045 3083.5214 3121.6700 3176.3651 3179.6390 3281.8846 3902.4474 Zero-point correction (Hartree): 0.141234 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09474952 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98480473 T1 diagnostic: 0.026573 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94493231 E(MP3/Aug-CC-pVTZ) (Hartree): -624.95668543 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96641151 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97301496 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.75166502 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72714483 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96538601 Electronic state : 2-A Cartesian coordinates (Angs): C -2.362581 -1.190984 -0.099832 C -1.344419 -0.253070 -0.725330 C -0.421584 0.561034 0.127997 O -1.808522 1.020160 -0.980858 C -0.620220 0.786308 1.457053 C 0.763708 1.170101 -0.579920 O 2.000261 0.873165 0.087270 N 2.382278 -0.455576 0.006993 O 1.692123 -1.190296 -0.644066 O 3.376559 -0.695300 0.611696 O -3.250060 -0.518260 0.760150 H -2.908462 -1.683299 -0.911414 H -1.848531 -1.961731 0.475614 H -0.813165 -0.725598 -1.555939 H -3.434415 0.338109 0.355468 H -1.475340 0.374961 1.970604 H 0.090883 1.381701 2.014330 H 0.809328 0.853297 -1.618556 H 0.731447 2.255505 -0.532401 Rotational constants (GHz): 2.3499300 0.6233000 0.5944800 Vibrational harmonic frequencies (cm-1): i497.0056 51.8001 60.6128 80.6050 127.3727 160.5063 206.2210 282.4586 298.1301 310.8128 381.6714 441.0533 452.9066 486.9250 597.3144 664.0865 699.6803 734.8469 808.6059 825.1442 919.2458 925.9312 929.0030 960.3128 1000.5577 1027.1113 1068.1980 1113.6726 1162.9552 1194.5054 1242.9421 1278.9499 1314.3672 1355.0960 1371.9280 1408.3118 1421.4092 1433.8762 1445.1528 1492.2939 1512.1868 1541.2982 1764.5298 3034.7569 3066.1959 3107.9195 3120.7290 3170.0218 3175.8320 3279.8706 3812.9179 Zero-point correction (Hartree): 0.141982 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95892288 Electronic state : 2-A Cartesian coordinates (Angs): C -2.337861 -1.124131 -0.314328 C -1.353227 -0.071557 -0.772700 C -0.421569 0.632718 0.164810 O -1.790901 1.221598 -0.904657 C -0.644363 0.796676 1.497888 C 0.801895 1.243020 -0.473817 O 2.016495 0.822859 0.171763 N 2.330437 -0.509337 -0.021337 O 1.617119 -1.147482 -0.745851 O 3.300218 -0.855461 0.573105 O -3.061122 -0.708029 0.823765 H -3.011459 -1.312306 -1.155867 H -1.775087 -2.042794 -0.115404 H -0.809299 -0.458957 -1.641777 H -3.857510 -1.235155 0.902261 H -1.529604 0.402174 1.967824 H 0.074478 1.341114 2.096226 H 0.846910 1.023912 -1.537333 H 0.824771 2.319127 -0.322690 Rotational constants (GHz): 2.1632900 0.6439800 0.6063200 Vibrational harmonic frequencies (cm-1): i509.0298 52.7842 56.3716 78.5579 108.2257 130.0189 175.6960 205.7250 277.6215 293.3620 308.4829 377.9256 444.8591 473.2038 592.0205 660.7098 685.0149 731.2868 815.9695 828.1311 912.4121 916.7547 930.7122 966.0386 1001.5376 1028.0735 1065.8980 1136.8401 1178.6482 1188.3277 1239.2989 1281.8156 1301.9334 1322.6492 1373.0056 1412.8496 1426.5730 1447.8051 1469.8497 1494.0029 1506.7117 1547.1846 1760.6506 3024.0655 3039.3576 3069.0432 3120.9322 3174.5649 3176.4864 3298.7160 3908.7415 Zero-point correction (Hartree): 0.141286 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96169173 Electronic state : 2-A Cartesian coordinates (Angs): C -2.388157 -0.768652 0.603967 C -1.413329 -0.100374 -0.335791 C -0.294558 0.744902 0.179353 O -1.801576 1.146977 -0.787067 C -0.269658 1.299212 1.422338 C 0.824580 1.026023 -0.793581 O 2.113238 0.737825 -0.230933 N 2.353156 -0.612624 -0.030628 O 3.401251 -0.830865 0.484684 O 1.505661 -1.381977 -0.389280 O -3.555216 -1.128291 -0.103858 H -1.957837 -1.687862 1.000017 H -2.631136 -0.103206 1.436031 H -1.087619 -0.780330 -1.127941 H -3.939138 -0.326257 -0.471238 H -1.059035 1.134962 2.138042 H 0.559685 1.926206 1.720592 H 0.685741 0.479073 -1.722369 H 0.897107 2.089752 -1.004830 Rotational constants (GHz): 2.2162100 0.6103000 0.5530300 Vibrational harmonic frequencies (cm-1): i523.2492 38.2967 65.9229 76.5692 94.1452 141.8589 171.1272 271.1672 298.5044 335.5226 376.2073 400.4896 436.9639 522.6867 537.2677 578.9092 664.1470 726.3274 821.4389 879.9463 900.1872 903.7515 928.2185 980.6527 997.5678 1063.5934 1085.9775 1112.2036 1155.9799 1185.6281 1231.9089 1278.2270 1317.1282 1361.5385 1375.2200 1403.0529 1411.4287 1428.2329 1470.5051 1492.5686 1500.3760 1553.1520 1765.6750 3057.5319 3067.2774 3121.8836 3127.9037 3177.0492 3180.1935 3284.8838 3855.6502 Zero-point correction (Hartree): 0.141731 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95888793 Electronic state : 2-A Cartesian coordinates (Angs): C -2.386929 -0.641193 0.613306 C -1.428140 0.007467 -0.360517 C -0.290102 0.825574 0.159620 O -1.759348 1.253748 -0.840169 C -0.278858 1.382000 1.401302 C 0.857398 1.059003 -0.790186 O 2.121071 0.695717 -0.210484 N 2.286398 -0.664617 -0.017398 O 1.408388 -1.388245 -0.400084 O 3.310699 -0.942366 0.516998 O -3.467768 -1.253541 -0.057041 H -1.839277 -1.357668 1.235375 H -2.824953 0.121122 1.255075 H -1.100413 -0.698391 -1.132575 H -3.147401 -2.011139 -0.552427 H -1.092539 1.239310 2.095206 H 0.557505 1.988479 1.721233 H 0.706030 0.531449 -1.728163 H 0.991720 2.119539 -0.986840 Rotational constants (GHz): 2.0409400 0.6352700 0.5623900 Vibrational harmonic frequencies (cm-1): i543.7211 42.6322 66.1720 76.7905 98.2753 148.4284 168.2872 255.0092 271.0358 298.7990 346.9655 377.5336 440.3684 512.3756 532.1742 582.1054 664.9694 726.4638 821.8287 872.3057 892.8566 918.6289 930.8778 982.9954 997.1495 1049.7546 1074.4043 1124.7681 1161.7041 1184.1852 1221.7092 1277.7531 1319.4495 1368.6554 1374.0018 1402.0594 1411.8978 1427.5742 1466.5162 1492.3129 1500.3251 1554.2868 1763.4464 3033.3007 3036.8897 3121.0636 3134.6340 3176.0040 3177.8874 3279.3878 3879.5790 Zero-point correction (Hartree): 0.141334 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95905048 Electronic state : 2-A Cartesian coordinates (Angs): C -2.399659 -0.652150 0.588576 C -1.442985 0.017644 -0.365629 C -0.287989 0.795084 0.175352 O -1.762108 1.290424 -0.784647 C -0.250631 1.297342 1.439218 C 0.848787 1.053244 -0.781604 O 2.121340 0.703989 -0.214875 N 2.303968 -0.656503 -0.031113 O 1.431624 -1.387011 -0.410841 O 3.336133 -0.924468 0.494152 O -3.404941 -1.251342 -0.204569 H -1.854266 -1.400624 1.174072 H -2.823598 0.097624 1.261341 H -1.149572 -0.665231 -1.167907 H -4.086105 -1.616880 0.362827 H -1.057542 1.137106 2.137259 H 0.599872 1.875534 1.773779 H 0.697161 0.530937 -1.722511 H 0.964750 2.117339 -0.970322 Rotational constants (GHz): 2.0801600 0.6306200 0.5615700 Vibrational harmonic frequencies (cm-1): i549.3520 39.5766 66.4299 77.5046 101.0890 145.3639 169.1281 209.1833 274.8392 297.6964 351.0288 374.6952 438.5415 505.9898 536.3840 582.9354 664.3265 726.2978 821.8026 874.5010 892.4554 922.0422 929.4304 979.5871 999.4527 1062.3447 1107.7707 1116.5533 1144.2205 1183.7082 1249.0143 1278.3034 1282.5411 1319.4417 1373.2330 1403.4495 1412.0027 1430.6698 1487.1171 1493.0296 1513.5921 1553.5787 1763.7382 3028.3461 3063.9776 3085.2537 3121.4087 3176.3249 3178.0607 3278.8489 3900.4065 Zero-point correction (Hartree): 0.141217 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95779008 Electronic state : 2-A Cartesian coordinates (Angs): C 2.707545 -0.607228 -0.510634 C 1.524646 -0.176091 0.320084 C 0.603954 0.885420 -0.193127 O 1.722903 0.837198 1.228231 C 0.991585 1.838604 -1.088992 C -0.799948 0.840522 0.327380 O -1.434122 -0.224308 -0.412046 N -2.741626 -0.466695 -0.033895 O -3.202206 0.224705 0.830277 O -3.248432 -1.355671 -0.640745 O 3.409471 -1.563304 0.257994 H 2.348291 -1.037487 -1.451678 H 3.333553 0.262272 -0.725949 H 0.990348 -1.044190 0.718140 H 4.220219 -1.806340 -0.192860 H 2.001437 1.883354 -1.465700 H 0.294297 2.594543 -1.420449 H -0.810997 0.606801 1.389090 H -1.333373 1.771592 0.148710 Rotational constants (GHz): 2.0891500 0.5260700 0.4799700 Vibrational harmonic frequencies (cm-1): i565.7648 36.7914 52.1275 84.1825 105.7621 140.5913 181.6543 198.6040 231.9183 251.2124 344.0971 387.4995 442.6627 497.4407 521.1205 577.5159 648.5427 754.3853 821.5306 872.5153 883.2461 918.3441 955.4458 994.5766 1018.3221 1073.1660 1104.4095 1116.2453 1142.4752 1179.7695 1247.9022 1255.1743 1280.4002 1320.6390 1351.5182 1405.0490 1407.1341 1447.5969 1489.0825 1512.2241 1514.6888 1556.5501 1762.1469 3030.3045 3056.3119 3086.4561 3107.4801 3169.3335 3182.9138 3283.7806 3898.7553 Zero-point correction (Hartree): 0.141022 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95895493 Electronic state : 2-A Cartesian coordinates (Angs): C 2.809617 0.692864 -0.360502 C 1.541538 -0.048439 -0.726037 C 0.765990 -0.763518 0.335019 O 1.683051 -1.360581 -1.104901 C 1.321854 -1.189968 1.506753 C -0.690616 -0.967762 0.050520 O -1.290987 0.332018 0.236813 N -2.644788 0.367239 -0.037753 O -3.168928 -0.661428 -0.360711 O -3.121842 1.449834 0.090573 O 2.547764 1.840189 0.416497 H 3.456379 0.046315 0.229089 H 3.347063 0.937414 -1.281811 H 0.887193 0.547455 -1.374327 H 2.043683 2.474556 -0.099161 H 2.364558 -1.029636 1.729772 H 0.722279 -1.712478 2.237864 H -0.843974 -1.295794 -0.974658 H -1.146422 -1.677822 0.736833 Rotational constants (GHz): 1.9440200 0.5892000 0.5217900 Vibrational harmonic frequencies (cm-1): i539.2636 38.6040 52.5912 65.2053 79.5782 142.5405 182.8935 228.9405 245.2941 271.8836 357.0371 404.7991 445.2486 484.7346 538.2565 567.2299 640.6621 749.7224 805.9946 821.8159 875.0862 952.2417 975.8062 1005.2121 1015.6001 1062.1271 1071.6463 1131.0639 1141.3671 1182.1292 1223.3552 1255.6539 1310.5743 1350.6441 1368.4750 1391.4595 1405.6168 1444.4642 1467.5154 1513.9646 1518.8385 1559.1193 1760.4440 3022.9069 3051.1936 3109.1913 3138.3543 3169.6180 3187.0961 3288.7839 3877.7787 Zero-point correction (Hartree): 0.141133 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96008077 Electronic state : 2-A Cartesian coordinates (Angs): C 2.818448 0.697039 -0.352197 C 1.586314 -0.094995 -0.729032 C 0.769077 -0.737374 0.356449 O 1.752063 -1.429673 -0.997875 C 1.283223 -1.088710 1.569849 C -0.677177 -0.960016 0.035114 O -1.297156 0.325460 0.244842 N -2.647725 0.351783 -0.058188 O -3.144038 -0.668926 -0.443323 O -3.145765 1.417626 0.114082 O 2.471605 1.957766 0.172976 H 3.442985 0.116416 0.331913 H 3.404450 0.881227 -1.251867 H 0.956949 0.449905 -1.440131 H 1.913351 1.834230 0.946289 H 2.324110 -0.936696 1.810447 H 0.657016 -1.561543 2.312709 H -0.800830 -1.264793 -1.001159 H -1.136951 -1.694911 0.692400 Rotational constants (GHz): 1.9350600 0.5904300 0.5218300 Vibrational harmonic frequencies (cm-1): i550.7648 39.6961 52.3242 67.0115 87.3386 141.7568 186.7559 233.1487 268.1041 329.2818 347.2949 405.6886 447.6050 491.7218 534.4937 576.2567 643.8133 746.6749 798.0909 820.9879 882.9291 946.5827 974.7938 995.1175 1018.4890 1074.4162 1109.0231 1120.1684 1143.3350 1167.4679 1232.7922 1250.4936 1305.9387 1339.1985 1352.9256 1402.5280 1406.4399 1441.8843 1465.0200 1516.1683 1520.9630 1561.4595 1764.6125 3048.3397 3063.2144 3107.9311 3124.9089 3169.0460 3183.4644 3282.4730 3856.8918 Zero-point correction (Hartree): 0.141354 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95868584 Electronic state : 2-A Cartesian coordinates (Angs): C 2.846935 0.630166 -0.361092 C 1.569878 -0.091548 -0.715619 C 0.749093 -0.729927 0.361883 O 1.697230 -1.424738 -1.019364 C 1.260236 -1.100766 1.570544 C -0.699257 -0.938511 0.039114 O -1.318001 0.347890 0.247753 N -2.665852 0.372378 -0.053202 O -3.166051 -0.650823 -0.429821 O -3.165178 1.439808 0.110024 O 2.487348 1.851726 0.247836 H 3.454148 0.003178 0.297065 H 3.410367 0.786875 -1.285796 H 0.954417 0.490869 -1.408120 H 3.259010 2.415936 0.322876 H 2.296858 -0.940170 1.820614 H 0.629663 -1.576646 2.307590 H -0.824909 -1.241746 -0.997239 H -1.162682 -1.672336 0.695022 Rotational constants (GHz): 1.9702200 0.5821000 0.5178000 Vibrational harmonic frequencies (cm-1): i535.1828 34.2779 51.0324 65.0795 78.2015 140.6174 183.0954 190.2754 237.4799 277.0946 349.7739 405.6473 444.1353 494.3908 533.4677 566.1723 641.5727 748.6173 805.2433 822.1607 876.8142 952.5756 981.3544 1001.2825 1020.6980 1073.6359 1098.1973 1126.4099 1149.8552 1180.5947 1241.2080 1254.8686 1256.9450 1310.5608 1353.0676 1405.6996 1410.4611 1446.2218 1484.3996 1515.7494 1531.4156 1562.7945 1759.6159 3043.3809 3052.7485 3084.7363 3108.0324 3168.8597 3186.4252 3287.5125 3902.0978 Zero-point correction (Hartree): 0.141011 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96387605 Electronic state : 2-A Cartesian coordinates (Angs): C -2.612953 1.223803 -0.024060 C -1.400565 0.511478 0.552585 C -0.688880 -0.563088 -0.213108 O -1.681236 -0.609273 1.301592 C -1.254779 -1.260535 -1.243910 C 0.731347 -0.813317 0.196658 O 1.476173 0.290276 -0.361149 N 2.822651 0.272910 -0.046369 O 3.220552 -0.641084 0.619289 O 3.421527 1.196875 -0.496673 O -3.653943 0.332012 -0.338886 H -2.946215 1.964802 0.710055 H -2.333671 1.754041 -0.934787 H -0.701481 1.212768 1.017752 H -3.678187 -0.328388 0.364144 H -2.275448 -1.082163 -1.543546 H -0.678914 -2.013315 -1.763671 H 0.831072 -0.810779 1.279189 H 1.114676 -1.747834 -0.206927 Rotational constants (GHz): 2.7593500 0.5035800 0.4859400 Vibrational harmonic frequencies (cm-1): i521.9898 40.5555 54.8899 74.3528 139.2288 152.9107 180.1231 246.1963 255.7153 302.6975 385.3801 449.8569 458.1194 469.3090 583.2415 643.9678 710.5070 759.0067 801.6030 821.4898 909.9770 922.5702 951.7683 983.0935 1020.8744 1027.6814 1072.6063 1113.5023 1155.0654 1195.8934 1242.3782 1260.7714 1311.4819 1350.5505 1359.4551 1404.8992 1432.1155 1436.3907 1452.4934 1512.2380 1514.8605 1544.8891 1762.8309 3035.2399 3061.3829 3109.4415 3112.5183 3170.5143 3177.1703 3287.7979 3814.4760 Zero-point correction (Hartree): 0.141784 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mtttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95780510 Electronic state : 2-A Cartesian coordinates (Angs): C -2.561153 1.222993 0.176242 C -1.400267 0.385297 0.663313 C -0.697177 -0.626793 -0.190699 O -1.662373 -0.781950 1.329996 C -1.283095 -1.315161 -1.215930 C 0.743360 -0.854078 0.156180 O 1.437968 0.309753 -0.344304 N 2.791055 0.316706 -0.069415 O 3.240032 -0.627012 0.518224 O 3.347195 1.290385 -0.469122 O -3.506160 0.449410 -0.529297 H -3.013163 1.676758 1.063582 H -2.157614 2.025868 -0.449859 H -0.681593 1.044164 1.166128 H -4.342955 0.915868 -0.553291 H -2.324135 -1.177234 -1.453442 H -0.702504 -2.034101 -1.776798 H 0.877403 -0.921604 1.233182 H 1.143871 -1.744890 -0.322205 Rotational constants (GHz): 2.5570900 0.5150900 0.4919700 Vibrational harmonic frequencies (cm-1): i534.3646 42.6689 49.8595 55.4818 67.5413 133.3201 145.5889 196.7537 238.5512 262.7966 293.9331 387.8835 450.1345 456.2021 575.1879 642.3397 689.6868 759.2959 811.9443 822.0969 898.5496 914.1100 955.0800 986.8073 1020.9254 1029.1659 1070.0547 1138.3054 1172.1603 1188.1908 1240.1998 1260.0426 1305.3380 1322.3471 1352.4906 1406.6504 1444.4683 1450.8420 1473.4320 1508.2577 1514.2347 1548.5721 1758.6208 3020.4802 3035.5763 3070.6204 3108.3150 3169.1550 3183.5520 3305.1029 3909.7962 Zero-point correction (Hartree): 0.140888 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96049765 Electronic state : 2-A Cartesian coordinates (Angs): C 2.687437 -0.685729 -0.599976 C 1.494516 -0.271296 0.228215 C 0.600276 0.851312 -0.193474 O 1.751049 0.677908 1.196470 C 0.992862 1.863221 -1.021964 C -0.793681 0.808197 0.356056 O -1.466295 -0.201183 -0.424016 N -2.770558 -0.437875 -0.026996 O -3.194932 0.215200 0.884071 O -3.309420 -1.282283 -0.667931 O 3.588941 -1.414645 0.204018 H 2.374163 -1.345991 -1.407744 H 3.174344 0.192368 -1.031014 H 0.935295 -1.138591 0.591898 H 3.864577 -0.848947 0.931861 H 1.993877 1.918960 -1.418175 H 0.304211 2.656033 -1.276328 H -0.786083 0.518258 1.403979 H -1.309687 1.758817 0.240459 Rotational constants (GHz): 2.2175000 0.5128700 0.4754500 Vibrational harmonic frequencies (cm-1): i544.0517 37.1789 52.0192 75.5499 103.5225 140.9969 186.4748 195.0280 250.9014 334.3957 374.0464 392.0528 445.1871 513.5760 519.2282 576.4865 648.8434 754.4961 821.1281 878.0097 888.7066 902.7855 954.4297 993.0604 1018.1338 1074.6376 1087.9321 1110.8820 1149.7417 1187.6910 1230.8395 1255.7138 1316.5239 1350.2829 1363.1298 1403.0757 1406.2765 1445.2226 1473.0427 1500.7757 1515.1773 1558.1571 1764.4049 3055.2022 3065.2543 3108.8350 3127.8895 3169.7346 3187.4194 3290.3769 3856.3931 Zero-point correction (Hartree): 0.141499 TS.isoprene5NO3-4-OH-3-oxy.epoxy.mttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95745166 Electronic state : 2-A Cartesian coordinates (Angs): C 2.700678 -0.615319 -0.518544 C 1.513671 -0.181123 0.313136 C 0.607974 0.901308 -0.187046 O 1.712750 0.811863 1.240685 C 1.016088 1.867201 -1.060989 C -0.802400 0.860665 0.315842 O -1.422124 -0.225185 -0.405663 N -2.732735 -0.467118 -0.036909 O -3.209623 0.245670 0.800269 O -3.224026 -1.378435 -0.623160 O 3.522238 -1.518528 0.188992 H 2.345774 -1.044535 -1.461525 H 3.325230 0.248308 -0.738959 H 0.951646 -1.043406 0.692885 H 3.059745 -2.352558 0.300524 H 2.031620 1.911226 -1.421798 H 0.329856 2.635306 -1.387233 H -0.826595 0.651549 1.382582 H -1.337903 1.784458 0.108517 Rotational constants (GHz): 2.0800500 0.5270600 0.4782900 Vibrational harmonic frequencies (cm-1): i564.3214 36.3514 51.2951 80.7115 105.3532 140.2039 180.8344 199.9127 248.5023 283.9320 343.7159 386.1591 444.1734 503.7289 515.6895 576.3095 648.3671 754.3046 821.2590 872.5002 882.2515 913.1745 955.1967 993.0068 1015.3717 1060.6437 1074.1066 1122.4333 1156.1915 1179.9178 1222.0543 1255.2026 1318.7412 1350.7307 1372.2116 1401.1907 1405.7227 1444.9681 1469.7942 1498.7461 1513.4571 1556.7574 1762.1557 3023.7998 3039.5036 3107.3346 3136.8405 3168.3765 3184.5728 3285.7695 3879.1684 Zero-point correction (Hartree): 0.141116 ################################################################################# syn-1-NO3-isoprene-2,3-epoxide-4-OH-5-yl ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % -------------------------------------------------------------------------------- isoprene1NO3-23epoxy-4-OH-5-yl.ptptmmc 5.367e+42 0.23 0.23 3.622e+42 12.1 isoprene1NO3-23epoxy-4-OH-5-yl.ptptptc 3.090e+42 0.00 0.00 3.090e+42 10.3 isoprene1NO3-23epoxy-4-OH-5-yl.ptpttph 7.060e+42 0.59 0.59 2.604e+42 8.71 isoprene1NO3-23epoxy-4-OH-5-yl.ptttpmm 8.002e+42 0.83 0.83 1.985e+42 6.64 isoprene1NO3-23epoxy-4-OH-5-yl.pmmtpmh 5.965e+42 0.67 0.67 1.924e+42 6.43 isoprene1NO3-23epoxy-4-OH-5-yl.pmttmmh 1.018e+43 0.99 0.99 1.916e+42 6.41 isoprene1NO3-23epoxy-4-OH-5-yl.pttttph 2.359e+43 1.49 1.49 1.912e+42 6.39 isoprene1NO3-23epoxy-4-OH-5-yl.ppttmmt 1.317e+43 1.21 1.21 1.709e+42 5.71 isoprene1NO3-23epoxy-4-OH-5-yl.pmmttpm 2.145e+43 1.56 1.56 1.544e+42 5.16 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtmmt 5.997e+42 0.82 0.82 1.501e+42 5.02 isoprene1NO3-23epoxy-4-OH-5-yl.ppptmmh 1.001e+43 1.48 1.48 8.282e+41 2.77 isoprene1NO3-23epoxy-4-OH-5-yl.pptttpc 2.151e+43 2.04 2.04 6.900e+41 2.31 isoprene1NO3-23epoxy-4-OH-5-yl.pmmmmmp 5.599e+42 1.51 1.51 4.387e+41 1.47 isoprene1NO3-23epoxy-4-OH-5-yl.ppttpth 1.891e+43 2.27 2.27 4.086e+41 1.37 isoprene1NO3-23epoxy-4-OH-5-yl.ppmttph 1.175e+43 2.01 2.01 3.943e+41 1.32 isoprene1NO3-23epoxy-4-OH-5-yl.ptttttm 3.316e+43 2.64 2.64 3.858e+41 1.29 isoprene1NO3-23epoxy-4-OH-5-yl.pmpttpt 9.267e+42 1.89 1.89 3.809e+41 1.27 isoprene1NO3-23epoxy-4-OH-5-yl.ptpttth 9.850e+42 2.05 2.05 3.102e+41 1.04 isoprene1NO3-23epoxy-4-OH-5-yl.ppptmmt 3.121e+42 1.40 1.40 2.940e+41 0.983 isoprene1NO3-23epoxy-4-OH-5-yl.pmptptc 9.996e+42 2.09 2.09 2.920e+41 0.976 isoprene1NO3-23epoxy-4-OH-5-yl.ppttppc 2.819e+43 2.73 2.73 2.813e+41 0.941 isoprene1NO3-23epoxy-4-OH-5-yl.pppttpm 1.976e+43 2.63 2.63 2.311e+41 0.773 isoprene1NO3-23epoxy-4-OH-5-yl.ppttpmc 3.701e+43 3.07 3.07 2.082e+41 0.696 isoprene1NO3-23epoxy-4-OH-5-yl.pmttmtm 1.137e+43 2.40 2.40 1.987e+41 0.664 isoprene1NO3-23epoxy-4-OH-5-yl.pttttmh 3.143e+43 3.02 3.02 1.921e+41 0.642 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtptm 1.302e+43 2.54 2.54 1.784e+41 0.596 isoprene1NO3-23epoxy-4-OH-5-yl.pmptppt 1.049e+43 2.44 2.44 1.697e+41 0.567 isoprene1NO3-23epoxy-4-OH-5-yl.ptpttmh 9.087e+42 2.36 2.36 1.683e+41 0.563 isoprene1NO3-23epoxy-4-OH-5-yl.ptptmpm 3.318e+42 1.84 1.84 1.479e+41 0.494 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtmpm 7.145e+42 2.32 2.32 1.414e+41 0.473 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtptm 1.621e+43 2.88 2.88 1.262e+41 0.422 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtptt 2.630e+42 1.80 1.80 1.251e+41 0.418 isoprene1NO3-23epoxy-4-OH-5-yl.ppmpppp 1.267e+43 2.74 2.74 1.235e+41 0.413 isoprene1NO3-23epoxy-4-OH-5-yl.pmmpptp 2.588e+42 1.81 1.81 1.220e+41 0.408 isoprene1NO3-23epoxy-4-OH-5-yl.pmmttth 1.102e+43 2.74 2.74 1.072e+41 0.359 isoprene1NO3-23epoxy-4-OH-5-yl.pptttth 2.589e+43 3.25 3.25 1.066e+41 0.356 isoprene1NO3-23epoxy-4-OH-5-yl.pmmttmh 1.705e+43 3.15 3.15 8.317e+40 0.278 isoprene1NO3-23epoxy-4-OH-5-yl.ptttmph 1.127e+43 2.93 2.93 7.975e+40 0.267 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtppm 1.922e+43 3.32 3.32 7.096e+40 0.237 isoprene1NO3-23epoxy-4-OH-5-yl.pmtttph 5.398e+43 3.97 3.97 6.635e+40 0.222 isoprene1NO3-23epoxy-4-OH-5-yl.ppptptm 1.097e+43 3.03 3.03 6.620e+40 0.221 isoprene1NO3-23epoxy-4-OH-5-yl.pmptttm 1.014e+43 3.00 3.00 6.444e+40 0.215 isoprene1NO3-23epoxy-4-OH-5-yl.ppttmth 1.973e+43 3.42 3.42 6.124e+40 0.205 isoprene1NO3-23epoxy-4-OH-5-yl.ptptpth 3.399e+42 2.41 2.41 5.809e+40 0.194 isoprene1NO3-23epoxy-4-OH-5-yl.pptttmc 2.602e+43 3.77 3.77 4.448e+40 0.149 isoprene1NO3-23epoxy-4-OH-5-yl.ppptpph 1.228e+43 3.34 3.34 4.380e+40 0.146 isoprene1NO3-23epoxy-4-OH-5-yl.ppptmtm 1.965e+43 3.62 3.62 4.325e+40 0.145 isoprene1NO3-23epoxy-4-OH-5-yl.pptttmh 2.518e+43 3.78 3.78 4.267e+40 0.143 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtmth 7.116e+42 3.04 3.04 4.174e+40 0.14 isoprene1NO3-23epoxy-4-OH-5-yl.pmptpmc 1.006e+43 3.26 3.26 4.082e+40 0.136 isoprene1NO3-23epoxy-4-OH-5-yl.ppptttm 2.384e+43 3.93 3.93 3.110e+40 0.104 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtpmh 2.112e+43 3.89 3.89 2.979e+40 0.0996 isoprene1NO3-23epoxy-4-OH-5-yl.ppptpmm 2.059e+43 3.90 3.90 2.842e+40 0.095 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtpmm 1.095e+43 3.55 3.55 2.739e+40 0.0916 isoprene1NO3-23epoxy-4-OH-5-yl.ppmttth 1.221e+43 3.65 3.65 2.562e+40 0.0857 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtttc 1.871e+43 4.09 4.09 1.889e+40 0.0631 isoprene1NO3-23epoxy-4-OH-5-yl.pmpttmm 1.162e+43 3.94 3.94 1.491e+40 0.0498 isoprene1NO3-23epoxy-4-OH-5-yl.pppttmm 2.293e+43 4.35 4.35 1.479e+40 0.0495 isoprene1NO3-23epoxy-4-OH-5-yl.pmttttm 2.743e+43 4.54 4.54 1.284e+40 0.0429 isoprene1NO3-23epoxy-4-OH-5-yl.ppmttmt 2.949e+43 4.71 4.71 1.043e+40 0.0349 isoprene1NO3-23epoxy-4-OH-5-yl.pmttptm 4.009e+42 3.53 3.53 1.025e+40 0.0343 isoprene1NO3-23epoxy-4-OH-5-yl.pmmtpmm 3.413e+42 3.64 3.64 7.368e+39 0.0246 isoprene1NO3-23epoxy-4-OH-5-yl.pmttmph 1.804e+43 4.77 4.77 5.766e+39 0.0193 isoprene1NO3-23epoxy-4-OH-5-yl.pmtttmh 2.895e+43 5.40 5.40 3.155e+39 0.0105 isoprene1NO3-23epoxy-4-OH-5-yl.pmtpppl 4.682e+42 4.58 4.58 2.033e+39 0.0068 isoprene1NO3-23epoxy-4-OH-5-yl.pmmmpmc 2.321e+42 4.19 4.19 1.968e+39 0.00658 isoprene1NO3-23epoxy-4-OH-5-yl.pmmtmth 2.205e+42 7.57 7.57 6.154e+36 2.06e-05 Total 2.991e+43 100 isoprene1NO3-23epoxy-4-OH-5-yl.pmmmmmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97540575 Electronic state : 2-A Cartesian coordinates (Angs): C 1.650114 -1.293588 -0.779853 C 1.529054 0.217412 -0.818531 C 0.681611 1.032033 0.093661 O 2.119453 0.904857 0.260163 C 0.262661 2.360713 -0.325385 C -0.157503 0.330083 1.143982 O -0.955170 -0.734953 0.599119 N -2.083863 -0.330573 -0.084294 O -2.354815 0.838498 -0.081234 O -2.663898 -1.231725 -0.601960 O 1.779060 -1.794768 0.526303 H 0.766268 -1.752011 -1.221380 H 2.516023 -1.572530 -1.389993 H 1.723535 0.657777 -1.793477 H 2.477278 -1.293814 0.960427 H -0.680982 2.770448 -0.009215 H 0.910995 2.931271 -0.971822 H 0.482049 -0.193953 1.844805 H -0.800789 1.031620 1.668342 Rotational constants (GHz): 1.6776100 0.9185300 0.6993000 Vibrational harmonic frequencies (cm-1): 29.3119 64.3496 103.9733 154.4902 176.6919 234.3545 241.9918 271.3393 309.0494 338.4062 382.2826 429.6381 451.7982 511.4335 571.1412 650.9074 692.6492 718.4066 768.4099 806.5173 823.1784 927.2285 935.9503 950.6533 974.0155 997.8281 1069.0277 1089.3488 1138.3072 1164.3250 1241.8955 1270.3108 1323.5358 1341.0260 1375.9612 1383.4592 1429.7418 1431.1248 1461.8952 1468.2614 1485.0845 1512.2972 1757.0069 3031.3036 3123.7197 3130.2060 3131.5085 3193.2246 3201.5392 3310.4364 3846.8755 Zero-point correction (Hartree): 0.142220 isoprene1NO3-23epoxy-4-OH-5-yl.pmmmpmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97092430 Electronic state : 2-A Cartesian coordinates (Angs): C 0.280540 1.907753 0.522166 C 1.432377 0.944886 0.357988 C 1.455093 -0.496059 0.000210 O 1.746772 0.534657 -0.962669 C 2.631151 -1.254493 0.433416 C 0.312052 -1.445651 -0.304037 O -0.907027 -0.919287 -0.805510 N -1.810962 -0.509045 0.167864 O -2.877125 -0.241899 -0.272778 O -1.424453 -0.490750 1.303119 O -0.718015 1.782606 -0.451199 H -0.180686 1.762676 1.499149 H 0.712545 2.915100 0.500384 H 2.301993 1.258678 0.932888 H -0.295436 1.571666 -1.291354 H 3.587429 -0.758913 0.483887 H 2.560637 -2.298311 0.695728 H 0.641363 -2.092076 -1.117558 H 0.120404 -2.056735 0.575657 Rotational constants (GHz): 1.7953300 0.9822700 0.7765900 Vibrational harmonic frequencies (cm-1): 58.3232 105.5463 127.4247 131.8196 154.1333 194.7818 230.6997 256.0719 300.4525 336.6666 396.1326 408.8423 437.7062 483.3395 545.6555 660.1700 688.9639 718.0034 720.8171 807.1629 811.4428 915.0229 924.9886 939.0400 995.8468 1053.5819 1077.6860 1128.9069 1145.2289 1185.2867 1224.7841 1266.3428 1350.8434 1360.9433 1376.5903 1391.5971 1438.3411 1443.5873 1469.1890 1479.1581 1493.3695 1510.2741 1780.4257 3024.4896 3094.4700 3113.3963 3113.9372 3149.7743 3185.4890 3296.3309 3832.2806 Zero-point correction (Hartree): 0.142010 isoprene1NO3-23epoxy-4-OH-5-yl.pmmpptp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97458859 Electronic state : 2-A Cartesian coordinates (Angs): C -0.661049 1.911691 0.153401 C -1.481339 0.766167 -0.369246 C -1.268468 -0.652026 0.030490 O -2.364315 0.144076 0.529993 C -1.669281 -1.711168 -0.884712 C -0.232207 -1.024625 1.077811 O 0.981960 -0.260263 1.065172 N 1.778761 -0.469030 -0.044555 O 1.388627 -1.254101 -0.861113 O 2.781199 0.170193 -0.028580 O 0.467251 2.012072 -0.692667 H -1.265558 2.823736 0.115221 H -0.383190 1.725959 1.191572 H -1.877679 0.914698 -1.370224 H 1.112229 2.609649 -0.308240 H -1.019331 -2.549520 -1.071118 H -2.568724 -1.584317 -1.466053 H -0.627669 -0.811973 2.068091 H 0.014870 -2.081078 1.003722 Rotational constants (GHz): 1.6258500 1.0394700 0.7919900 Vibrational harmonic frequencies (cm-1): 59.5034 101.9163 109.7844 146.9310 159.9242 196.2821 227.3926 260.9373 275.3581 332.9238 376.4748 409.9633 438.2822 486.5047 526.3011 572.8933 670.0534 730.6612 755.7830 815.9919 822.7783 930.5990 952.2089 981.7234 1002.1347 1060.0335 1085.5187 1106.1590 1127.4272 1154.0741 1238.8575 1264.6934 1273.4978 1323.9475 1349.5248 1385.1474 1423.9904 1435.0989 1463.4568 1489.6007 1500.3185 1534.3641 1766.4060 3038.8907 3102.3880 3113.7638 3140.3480 3170.1907 3190.4705 3304.7643 3893.2234 Zero-point correction (Hartree): 0.141883 isoprene1NO3-23epoxy-4-OH-5-yl.pmmtmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96528666 Electronic state : 2-A Cartesian coordinates (Angs): C 0.233552 1.929822 0.479353 C 1.392084 0.982293 0.315680 C 1.458832 -0.465572 -0.017721 O 1.785480 0.557411 -0.968259 C 2.623280 -1.195124 0.492988 C 0.357909 -1.445428 -0.377351 O -0.900187 -0.960605 -0.826309 N -1.756486 -0.567762 0.174762 O -2.844750 -0.290020 -0.215281 O -1.332789 -0.556852 1.299032 O -0.754574 1.724342 -0.495361 H -0.158011 1.802467 1.494326 H 0.648653 2.940873 0.399349 H 2.224388 1.309089 0.939370 H -1.475860 2.340957 -0.352464 H 2.547672 -2.217940 0.826179 H 3.575812 -0.691628 0.538585 H 0.704726 -2.016479 -1.237934 H 0.208637 -2.123146 0.460986 Rotational constants (GHz): 1.7748600 0.9951800 0.7804500 Vibrational harmonic frequencies (cm-1): 55.1104 122.0389 138.2586 147.7753 178.8073 191.0539 222.8591 237.8402 263.7277 308.8059 342.8764 395.2636 411.2583 487.3812 546.3026 645.3900 688.7163 724.4578 732.6412 811.6149 815.8921 922.7897 931.3240 949.5742 1004.5190 1053.7783 1082.1779 1129.2105 1163.1254 1184.5224 1222.4447 1243.6161 1307.5638 1356.8724 1378.3892 1394.5986 1440.6445 1464.2927 1469.3456 1480.9733 1506.1764 1518.0367 1758.4021 3020.7829 3058.8073 3094.2611 3098.2856 3150.4100 3186.2345 3296.6103 3892.7126 Zero-point correction (Hartree): 0.141767 isoprene1NO3-23epoxy-4-OH-5-yl.pmmtpmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97644729 Electronic state : 2-A Cartesian coordinates (Angs): C -1.523472 1.572168 0.171365 C -1.688699 0.198401 -0.434948 C -0.917773 -1.003550 -0.003057 O -2.296536 -0.783154 0.369678 C -0.709093 -2.100712 -0.932888 C 0.064572 -0.850015 1.139423 O 0.968291 0.253890 0.935632 N 1.951615 0.035717 -0.016970 O 2.159904 -1.089906 -0.358723 O 2.480285 1.045086 -0.367821 O -0.617821 2.359744 -0.562575 H -2.489487 2.077082 0.126199 H -1.246316 1.491470 1.224411 H -2.011149 0.200975 -1.473060 H 0.281813 2.123242 -0.315263 H -1.455142 -2.292600 -1.687711 H 0.177863 -2.709348 -0.885046 H -0.459547 -0.565366 2.047162 H 0.634462 -1.758504 1.313211 Rotational constants (GHz): 1.5089600 1.0267900 0.7301000 Vibrational harmonic frequencies (cm-1): 35.4171 64.5289 106.7583 139.1766 152.6312 189.2666 216.9679 293.2113 319.3018 379.4983 422.8078 434.4314 438.3018 492.6688 524.2968 573.5130 673.0733 700.9167 752.8620 819.4023 828.2659 923.9795 940.9513 962.6213 980.4715 1052.3770 1077.9116 1102.1925 1124.2671 1151.1594 1225.6898 1270.1472 1319.2174 1334.2729 1364.8276 1388.4446 1400.7391 1425.9490 1466.6258 1477.0406 1493.1411 1509.2486 1764.6604 3069.8824 3110.4845 3127.5524 3139.9711 3184.5517 3193.5944 3308.3634 3850.5346 Zero-point correction (Hartree): 0.141926 isoprene1NO3-23epoxy-4-OH-5-yl.pmmtpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97198594 Electronic state : 2-A Cartesian coordinates (Angs): C 0.008949 1.774249 -0.486932 C 1.252840 1.009029 -0.106455 C 1.445931 -0.462710 0.053123 O 1.887258 0.245601 -1.109981 C 2.522128 -0.912126 0.933796 C 0.429391 -1.557943 -0.190490 O -0.812296 -1.177759 -0.789025 N -1.724762 -0.626532 0.082765 O -2.755835 -0.339439 -0.430343 O -1.385523 -0.485039 1.230396 O -0.612195 2.342213 0.642707 H 0.332365 2.610558 -1.108595 H -0.669208 1.177698 -1.097180 H 1.934204 1.610397 0.492549 H -0.961009 1.641558 1.202289 H 3.450307 -0.363590 0.943413 H 2.384820 -1.738827 1.612008 H 0.841788 -2.245937 -0.926769 H 0.233367 -2.093745 0.734650 Rotational constants (GHz): 1.5496600 1.0110500 0.7734100 Vibrational harmonic frequencies (cm-1): 43.8800 86.1245 117.8114 151.4666 156.7438 161.9931 253.5187 281.0712 341.0735 372.3806 407.8069 416.2536 421.9893 473.5612 512.5711 562.9092 679.9568 722.8396 731.1500 815.1905 827.2995 930.2193 937.1513 974.4330 1030.2090 1061.8199 1105.7789 1118.2494 1131.6638 1146.9071 1226.8683 1248.6826 1336.4691 1348.9872 1370.3038 1382.9014 1415.0971 1439.7509 1464.6524 1478.3036 1488.6071 1539.8787 1757.3320 3084.4446 3108.0963 3114.2069 3131.2523 3164.4581 3189.5820 3300.8036 3849.5787 Zero-point correction (Hartree): 0.142190 isoprene1NO3-23epoxy-4-OH-5-yl.pmmttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97203719 Electronic state : 2-A Cartesian coordinates (Angs): C 1.628192 -1.178978 -0.037932 C 1.466778 0.260665 -0.453371 C 0.419674 1.181700 0.074704 O 1.799650 1.251626 0.486869 C -0.025030 2.308289 -0.731491 C -0.519037 0.672860 1.153219 O -1.084120 -0.618915 0.870788 N -2.052291 -0.626376 -0.115914 O -2.408330 0.431796 -0.552638 O -2.416691 -1.721410 -0.404491 O 2.967053 -1.603142 -0.196546 H 1.396342 -1.290533 1.018797 H 0.937218 -1.809777 -0.604898 H 1.815089 0.478619 -1.462121 H 3.170125 -1.682964 -1.131408 H 0.688434 2.800233 -1.373532 H -1.051188 2.632868 -0.713949 H 0.044294 0.487150 2.063814 H -1.318240 1.382187 1.352064 Rotational constants (GHz): 1.5846500 0.8395800 0.6349100 Vibrational harmonic frequencies (cm-1): 19.3612 63.1273 102.9705 120.6494 158.3013 200.0877 241.0776 244.2428 269.7748 326.6217 342.5180 422.5674 435.0149 502.6962 510.4393 587.4550 676.7940 716.5387 791.6914 822.0647 831.7500 922.5848 930.7417 958.0937 983.1876 1047.0181 1072.9054 1101.8120 1110.8789 1142.2768 1223.0275 1275.3771 1318.3705 1344.0257 1381.9910 1383.0580 1404.8163 1427.5751 1464.9074 1480.9468 1488.0470 1493.1840 1761.7412 3052.4274 3108.1870 3119.9329 3148.0616 3177.8802 3195.1461 3312.1568 3883.0394 Zero-point correction (Hartree): 0.141472 isoprene1NO3-23epoxy-4-OH-5-yl.pmmttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97480406 Electronic state : 2-A Cartesian coordinates (Angs): C 1.713583 -1.195250 -0.140690 C 1.483919 0.243108 -0.516703 C 0.439066 1.119804 0.076613 O 1.829404 1.198856 0.466632 C -0.039196 2.272686 -0.670792 C -0.467215 0.544596 1.147792 O -1.081174 -0.698669 0.768970 N -2.151676 -0.584050 -0.101702 O -2.518694 0.520248 -0.389087 O -2.579703 -1.635777 -0.453352 O 3.083236 -1.514501 -0.277527 H 1.363761 -1.387253 0.875520 H 1.168254 -1.851704 -0.817336 H 1.818400 0.502537 -1.517816 H 3.587223 -0.956390 0.321666 H -1.053534 2.618241 -0.569843 H 0.640256 2.774737 -1.341283 H 0.126573 0.263168 2.012936 H -1.234701 1.254087 1.445664 Rotational constants (GHz): 1.6995400 0.7858100 0.6112700 Vibrational harmonic frequencies (cm-1): 16.2976 63.0897 88.7534 113.0863 158.1608 197.7399 221.3627 264.4457 316.6476 342.3603 369.9328 430.2040 439.6441 503.6737 511.8492 591.7626 677.6629 712.0230 790.6265 819.7632 825.3164 912.9666 927.9874 961.0786 980.4635 1058.3654 1078.9091 1099.4514 1120.0410 1142.5565 1226.3666 1275.5054 1318.8857 1335.4256 1367.5074 1383.2542 1409.5276 1426.8228 1467.3492 1481.9405 1487.9287 1499.5074 1765.0897 3073.8286 3122.9002 3129.1676 3142.9062 3180.0548 3193.2508 3310.6127 3864.3353 Zero-point correction (Hartree): 0.141698 isoprene1NO3-23epoxy-4-OH-5-yl.pmmttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97277326 Electronic state : 2-A Cartesian coordinates (Angs): C 1.589603 -1.177137 -0.029560 C 1.462777 0.260177 -0.445975 C 0.426087 1.194199 0.074688 O 1.803019 1.247563 0.497563 C 0.001126 2.323819 -0.739059 C -0.528488 0.709026 1.150661 O -1.088291 -0.590973 0.895713 N -2.027883 -0.628285 -0.117424 O -2.370175 0.416031 -0.595602 O -2.385038 -1.731955 -0.382814 O 2.913231 -1.566601 -0.343631 H 1.389054 -1.271818 1.040003 H 0.859017 -1.782040 -0.575572 H 1.829445 0.458376 -1.449637 H 3.038670 -2.487039 -0.104001 H 0.724913 2.803448 -1.378682 H -1.023314 2.654624 -0.737293 H 0.020995 0.548067 2.074369 H -1.332202 1.421362 1.318407 Rotational constants (GHz): 1.5632200 0.8571200 0.6435500 Vibrational harmonic frequencies (cm-1): 25.6129 65.2888 109.8654 127.3339 162.2114 214.0237 237.5921 248.9621 263.8020 326.0642 341.0830 420.2375 438.5364 497.0653 508.9295 584.3180 676.6556 717.7456 792.0150 821.9428 829.0805 928.8880 935.1375 957.3081 984.5293 1070.2923 1088.1004 1100.8628 1103.2395 1151.1548 1245.5708 1275.2823 1290.3519 1318.9540 1343.7406 1382.8949 1420.7918 1432.4867 1465.1201 1488.3489 1504.1859 1504.4126 1761.1338 3041.7840 3091.4609 3119.2872 3142.8799 3177.2227 3195.4281 3311.9504 3894.7673 Zero-point correction (Hartree): 0.141556 isoprene1NO3-23epoxy-4-OH-5-yl.pmptpmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97195062 Electronic state : 2-A Cartesian coordinates (Angs): C -1.994706 -1.114394 -0.330436 C -1.546946 0.279868 -0.685074 C -0.488586 1.005878 0.064099 O -0.259473 0.430782 -1.236267 C -0.509875 2.456872 0.121895 C 0.249043 0.312509 1.206811 O 0.996124 -0.819786 0.778498 N 2.094214 -0.492617 -0.016221 O 2.394108 0.663167 -0.086454 O 2.608202 -1.443690 -0.506281 O -3.194517 -1.078750 0.417197 H -2.222597 -1.655107 -1.248630 H -1.200850 -1.660054 0.183298 H -2.316346 0.886532 -1.156540 H -3.024864 -0.686101 1.276693 H 0.075615 2.992295 0.852164 H -1.040094 3.008907 -0.637863 H 0.902316 1.018294 1.714723 H -0.441812 -0.114623 1.932388 Rotational constants (GHz): 1.7935800 0.8071500 0.6724200 Vibrational harmonic frequencies (cm-1): 39.2507 71.3803 79.0091 118.8593 141.5585 187.0768 206.2441 250.4734 306.2930 350.3539 372.3301 399.6796 468.2853 481.7188 527.8417 569.4380 660.8264 717.1258 755.9134 813.6133 819.2777 918.3598 934.3279 964.2334 1006.2133 1080.4396 1099.3980 1112.0677 1114.9430 1142.0493 1222.3434 1273.4015 1306.6407 1332.5176 1360.9446 1386.2354 1404.5287 1435.6513 1473.8156 1487.9924 1495.4074 1523.2687 1779.1983 3078.7304 3102.4389 3121.0060 3136.4149 3151.9749 3183.3744 3292.9807 3879.6060 Zero-point correction (Hartree): 0.141559 isoprene1NO3-23epoxy-4-OH-5-yl.pmptppt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97323898 Electronic state : 2-A Cartesian coordinates (Angs): C -2.009338 -1.086629 -0.447873 C -1.563087 0.322077 -0.747651 C -0.515256 0.976482 0.068657 O -0.265050 0.495834 -1.268689 C -0.512994 2.419164 0.229824 C 0.154132 0.175650 1.182711 O 0.963891 -0.887641 0.688269 N 2.088126 -0.455524 -0.006220 O 2.346160 0.712549 0.038324 O 2.668428 -1.340282 -0.546606 O -2.898337 -1.113230 0.654880 H -2.463159 -1.532585 -1.336783 H -1.147221 -1.692947 -0.178762 H -2.313645 0.971903 -1.193998 H -3.746775 -0.747191 0.395320 H -0.991859 3.035613 -0.514498 H 0.041899 2.886906 1.026945 H 0.749661 0.831248 1.813518 H -0.587262 -0.342585 1.788358 Rotational constants (GHz): 1.7952500 0.8301600 0.6971800 Vibrational harmonic frequencies (cm-1): 48.2903 61.6572 81.1624 120.5284 142.6351 152.3685 205.0243 234.6337 295.7411 346.2985 374.9894 407.1308 468.5523 492.5634 529.8266 576.7961 661.3185 721.5923 757.2982 817.5448 825.4792 922.5251 935.5365 964.2843 1008.1972 1058.9749 1084.8114 1105.4620 1119.6488 1145.7927 1214.3228 1277.0569 1311.3636 1339.6030 1376.9867 1386.0156 1399.9733 1434.2644 1471.2198 1489.6860 1500.0523 1526.5364 1772.8021 3059.4462 3107.7966 3114.8373 3150.1534 3160.6571 3187.1413 3296.9167 3886.3500 Zero-point correction (Hartree): 0.141542 isoprene1NO3-23epoxy-4-OH-5-yl.pmptptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97386251 Electronic state : 2-A Cartesian coordinates (Angs): C -2.010290 -1.071307 -0.461695 C -1.566058 0.335695 -0.748669 C -0.515033 0.981941 0.070071 O -0.266766 0.503431 -1.267992 C -0.508670 2.423981 0.235920 C 0.152023 0.177128 1.182115 O 0.957804 -0.890156 0.688180 N 2.084020 -0.463474 -0.005787 O 2.348241 0.702910 0.039209 O 2.660021 -1.351422 -0.546342 O -2.924867 -0.993499 0.620127 H -2.486034 -1.490278 -1.352632 H -1.141546 -1.685751 -0.216637 H -2.319424 0.983905 -1.186856 H -3.359824 -1.841321 0.730892 H 0.050696 2.887758 1.032233 H -0.997446 3.043736 -0.498961 H 0.750374 0.829414 1.813745 H -0.592240 -0.337890 1.786812 Rotational constants (GHz): 1.8002800 0.8315000 0.6987100 Vibrational harmonic frequencies (cm-1): 45.3377 64.8703 81.0428 120.0988 140.1199 149.5901 223.3209 254.2892 295.0301 346.1613 373.5374 400.9171 475.6401 491.4793 524.6478 573.9603 661.1801 721.5958 758.2832 817.6512 825.8961 922.8462 936.6937 968.3780 1015.2495 1077.5301 1097.0311 1105.4441 1124.9783 1148.0232 1242.3066 1261.8247 1278.4799 1312.2089 1341.8256 1386.3976 1425.3155 1439.8230 1471.8383 1496.5136 1504.1081 1539.7949 1772.3366 3049.6551 3098.8123 3108.1681 3146.1630 3160.9515 3187.6383 3297.4964 3896.1601 Zero-point correction (Hartree): 0.141608 isoprene1NO3-23epoxy-4-OH-5-yl.pmpttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97057604 Electronic state : 2-A Cartesian coordinates (Angs): C -1.699403 -1.072216 0.275961 C -1.491975 0.299483 -0.344900 C -0.433821 1.261842 0.051881 O -0.362177 0.510332 -1.168058 C -0.656604 2.692792 -0.077405 C 0.588199 0.870286 1.104431 O 1.003613 -0.480778 0.961036 N 1.908018 -0.690790 -0.087765 O 2.469860 0.262882 -0.531884 O 2.013912 -1.839807 -0.369672 O -2.971181 -1.593592 -0.053728 H -0.958087 -1.758526 -0.128084 H -1.561084 -1.037612 1.360091 H -2.407539 0.727923 -0.746472 H -3.641854 -1.175965 0.490240 H -0.122174 3.397713 0.540054 H -1.331899 3.058111 -0.834502 H 1.448543 1.535165 1.071745 H 0.147370 0.903318 2.099915 Rotational constants (GHz): 1.4848200 0.9329900 0.6805800 Vibrational harmonic frequencies (cm-1): 37.6210 66.0689 73.4061 120.6062 162.3975 190.1846 219.9491 253.1379 274.1621 326.9388 345.4446 403.5735 465.1815 478.9579 515.2837 558.9821 668.7938 699.6289 742.2090 815.6366 857.3080 909.9814 915.7725 947.0160 1016.7557 1070.3516 1088.6948 1105.3520 1118.8920 1140.6024 1225.1116 1268.1465 1304.2479 1343.5682 1384.5478 1393.5646 1397.6798 1432.6160 1468.2281 1482.7753 1487.5155 1500.0575 1783.7096 3052.5358 3103.1113 3127.9179 3141.0175 3153.8684 3184.9409 3294.5825 3892.1320 Zero-point correction (Hartree): 0.141271 isoprene1NO3-23epoxy-4-OH-5-yl.pmpttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97446182 Electronic state : 2-A Cartesian coordinates (Angs): C -2.125567 -0.706230 0.568426 C -1.655842 0.496933 -0.200162 C -0.385687 1.210448 0.074210 O -0.526408 0.303177 -1.034264 C -0.264280 2.617566 -0.269526 C 0.546228 0.729874 1.184683 O 1.026445 -0.591276 0.965503 N 1.909879 -0.690165 -0.108559 O 2.326647 0.329972 -0.572248 O 2.151044 -1.814937 -0.404164 O -2.770508 -1.618619 -0.295813 H -1.292409 -1.182529 1.088265 H -2.868018 -0.398557 1.304781 H -2.450318 1.066704 -0.674930 H -2.123778 -1.937858 -0.932171 H -0.906644 3.034453 -1.028839 H 0.516974 3.227478 0.155224 H 1.384078 1.414503 1.293611 H 0.024098 0.648885 2.136075 Rotational constants (GHz): 1.5373200 0.9230400 0.6961000 Vibrational harmonic frequencies (cm-1): 34.7284 72.5262 80.8879 116.4952 155.0152 188.7095 210.4322 281.2146 312.5822 354.2283 370.9074 387.6092 479.4296 504.9696 529.3713 598.3643 665.8269 715.5009 744.8736 818.2156 860.4889 904.1457 922.7263 940.3760 1014.9253 1073.8937 1091.4714 1109.5996 1123.3912 1140.9913 1233.0286 1278.6275 1306.8105 1343.7162 1382.3390 1387.4975 1412.5651 1437.6533 1474.4811 1492.5300 1497.1566 1503.4218 1777.2626 3076.4043 3108.6429 3121.6276 3141.0206 3158.5555 3185.8365 3295.8442 3861.4560 Zero-point correction (Hartree): 0.141885 isoprene1NO3-23epoxy-4-OH-5-yl.pmptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97217489 Electronic state : 2-A Cartesian coordinates (Angs): C -1.677364 -1.063426 0.300913 C -1.493496 0.301802 -0.323027 C -0.438156 1.271121 0.054768 O -0.377967 0.517769 -1.165788 C -0.676400 2.700138 -0.073809 C 0.604505 0.895142 1.091305 O 1.011158 -0.461164 0.965681 N 1.893854 -0.696819 -0.094855 O 1.977807 -1.851470 -0.364548 O 2.463452 0.241589 -0.559905 O -2.985743 -1.484748 -0.042816 H -0.916405 -1.739812 -0.092532 H -1.561591 -1.012621 1.388139 H -2.423449 0.715829 -0.702346 H -3.119150 -2.382100 0.268682 H -1.376294 3.056498 -0.812465 H -0.135426 3.411576 0.530350 H 1.467347 1.554603 1.027777 H 0.183803 0.949286 2.094485 Rotational constants (GHz): 1.4834000 0.9422800 0.6848500 Vibrational harmonic frequencies (cm-1): 33.4170 70.7591 79.8120 122.5869 162.7025 218.7244 226.0674 251.0414 275.0985 325.9281 343.8601 400.5263 465.2687 484.5590 515.2781 560.6552 669.4840 698.8666 742.8392 816.0273 859.7468 912.0794 922.6286 956.4066 1030.6079 1064.5696 1092.7830 1111.3487 1118.3344 1150.7065 1243.9614 1269.0932 1290.7627 1304.6542 1345.1074 1387.3129 1417.7372 1438.9761 1470.5479 1486.6156 1502.6696 1513.8564 1782.1682 3036.0506 3096.4555 3102.8064 3146.7254 3153.6071 3184.9785 3294.8114 3898.0477 Zero-point correction (Hartree): 0.141360 isoprene1NO3-23epoxy-4-OH-5-yl.pmtpppl ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96972439 Electronic state : 2-A Cartesian coordinates (Angs): C 0.423356 1.855952 0.007119 C 1.639405 0.952268 -0.040508 C 1.548313 -0.528693 -0.000517 O 1.863431 0.174359 -1.203441 C 2.640282 -1.292332 0.592396 C 0.222588 -1.260628 0.043241 O -0.749693 -0.573761 -0.736591 N -1.996560 -0.408090 -0.145586 O -2.240486 -1.026658 0.847258 O -2.688922 0.338165 -0.759771 O -0.465440 1.512845 1.059425 H 0.745811 2.894845 0.102149 H -0.134190 1.753882 -0.919819 H 2.554273 1.371471 0.371070 H -0.119833 1.829674 1.896204 H 3.650665 -0.927545 0.499731 H 2.454573 -2.220328 1.110061 H 0.343122 -2.259454 -0.378497 H -0.113280 -1.344904 1.072776 Rotational constants (GHz): 1.8721500 0.8775600 0.7419000 Vibrational harmonic frequencies (cm-1): 61.6405 84.7784 94.4206 146.4394 157.9687 170.0835 211.9282 237.9495 262.8321 291.3599 360.1514 385.0628 447.8377 476.2738 519.7872 590.2501 658.5437 726.2433 782.5124 796.2581 813.0769 917.9693 936.7378 945.8606 1027.0711 1063.1062 1079.2217 1114.9483 1129.1129 1135.7662 1209.1967 1259.6363 1304.0406 1355.0371 1381.7817 1388.3804 1410.1251 1435.0954 1466.2868 1483.7272 1500.4568 1511.9619 1772.5052 3068.3669 3084.9899 3125.7553 3158.8081 3166.8973 3186.3092 3297.0175 3894.2348 Zero-point correction (Hartree): 0.141442 isoprene1NO3-23epoxy-4-OH-5-yl.pmttmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97598743 Electronic state : 2-A Cartesian coordinates (Angs): C -1.096432 1.758628 -0.569461 C -1.858297 0.452607 -0.513977 C -1.326981 -0.823537 0.030772 O -2.266450 0.006896 0.758872 C -1.871031 -2.079812 -0.456430 C 0.074207 -0.862429 0.594551 O 0.932553 -0.452113 -0.484096 N 2.229814 -0.182515 -0.098589 O 2.903291 0.240014 -0.984991 O 2.526051 -0.404906 1.040780 O -0.315571 1.999929 0.574603 H -0.423385 1.747426 -1.425624 H -1.823284 2.564071 -0.720322 H -2.615302 0.351398 -1.288224 H -0.893678 1.950753 1.342548 H -1.253544 -2.960930 -0.519136 H -2.897406 -2.122981 -0.785084 H 0.178929 -0.175304 1.425011 H 0.351185 -1.868128 0.906886 Rotational constants (GHz): 1.7725300 0.8164500 0.6696800 Vibrational harmonic frequencies (cm-1): 23.0138 66.4417 110.4712 143.2950 173.2021 188.8539 225.4200 251.6724 267.7639 307.8338 401.2985 412.4128 428.1839 498.1479 565.7307 628.2170 699.4854 735.8253 800.5755 820.3350 820.8507 926.9002 950.4377 968.8213 980.6674 998.1725 1080.8491 1096.5620 1139.6493 1162.7728 1237.2893 1254.8399 1309.5414 1337.7480 1380.8932 1385.7820 1427.9279 1442.8163 1470.2141 1474.9254 1504.3364 1515.6343 1761.0053 3033.7193 3108.2874 3127.3932 3129.8096 3188.7171 3203.2852 3300.4814 3851.4168 Zero-point correction (Hartree): 0.141975 isoprene1NO3-23epoxy-4-OH-5-yl.pmttmph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96946729 Electronic state : 2-A Cartesian coordinates (Angs): C 1.164186 1.565256 0.865965 C 1.935847 0.395559 0.263462 C 1.320484 -0.924110 -0.035753 O 1.613046 0.026499 -1.063164 C 2.138655 -2.127522 -0.012084 C -0.151594 -1.178526 0.227512 O -0.886661 -0.063186 -0.282956 N -2.249518 -0.128471 -0.048424 O -2.836450 0.817734 -0.464358 O -2.664827 -1.095976 0.523092 O 0.750904 2.482673 -0.110473 H 0.317290 1.206015 1.458912 H 1.828240 2.101991 1.541116 H 3.004060 0.385322 0.457257 H 0.256765 1.998070 -0.780703 H 1.710690 -3.091027 0.215565 H 3.190624 -2.053256 -0.236469 H -0.475953 -2.083865 -0.284257 H -0.338656 -1.289854 1.295803 Rotational constants (GHz): 1.5982100 0.8647800 0.6234300 Vibrational harmonic frequencies (cm-1): 40.9778 49.0027 80.7601 117.2518 136.2842 172.4731 182.4099 249.1294 285.7674 310.3609 353.5198 398.2262 436.6368 487.0373 540.5087 632.8370 649.9215 744.0459 794.5885 818.6343 826.6805 921.6883 948.3238 956.6951 1022.8850 1068.5498 1091.1957 1114.0720 1124.4934 1160.1685 1245.2122 1266.1643 1280.1333 1350.3281 1374.5774 1385.9928 1435.8043 1441.5999 1465.8664 1475.4019 1515.8652 1530.4356 1767.7282 3041.1281 3084.8508 3118.9245 3136.5517 3144.6721 3186.0716 3297.0943 3840.2917 Zero-point correction (Hartree): 0.141474 isoprene1NO3-23epoxy-4-OH-5-yl.pmttmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97314925 Electronic state : 2-A Cartesian coordinates (Angs): C -0.792047 1.848431 -0.479387 C -1.757580 0.693518 -0.413916 C -1.455587 -0.689042 0.041040 O -2.226343 0.246608 0.829981 C -2.208400 -1.800371 -0.515403 C -0.079321 -0.991476 0.581850 O 0.831145 -0.730856 -0.504372 N 2.094196 -0.352668 -0.111115 O 2.397338 -0.516782 1.035149 O 2.748770 0.090841 -1.004864 O 0.180553 1.777150 0.539888 H -0.330345 1.833280 -1.472094 H -1.379056 2.768148 -0.386721 H -2.527298 0.770997 -1.179663 H 0.699187 2.584071 0.537301 H -1.751723 -2.768947 -0.638548 H -3.229569 -1.648715 -0.827957 H 0.145601 -0.337904 1.414824 H 0.019741 -2.034309 0.879319 Rotational constants (GHz): 1.8345800 0.8579000 0.7033300 Vibrational harmonic frequencies (cm-1): 32.8695 64.6158 106.6114 123.9167 160.4918 185.0130 199.6734 227.6817 253.9023 279.3926 329.5261 401.6357 420.6889 494.8841 563.7011 621.5968 689.6210 732.7294 799.4732 818.7420 823.2331 928.2318 948.7345 962.9008 987.6854 1008.2941 1080.1968 1100.7920 1152.4026 1167.9871 1226.1435 1256.1123 1301.1904 1317.7348 1346.0183 1387.5007 1440.2863 1459.7575 1471.2440 1493.0312 1505.2507 1515.3601 1754.1111 3030.2385 3067.7320 3105.9375 3118.6878 3188.1202 3208.2258 3299.4178 3899.5386 Zero-point correction (Hartree): 0.141380 isoprene1NO3-23epoxy-4-OH-5-yl.pmttptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97170501 Electronic state : 2-A Cartesian coordinates (Angs): C 0.338696 1.843832 0.003849 C 1.581876 0.987386 -0.008591 C 1.554110 -0.495815 0.007306 O 1.876425 0.239367 -1.174685 C 2.660497 -1.217910 0.625408 C 0.268935 -1.296362 -0.008893 O -0.731377 -0.630605 -0.777119 N -1.949425 -0.440009 -0.150370 O -2.205628 -1.096067 0.813627 O -2.623457 0.372664 -0.706627 O -0.437560 1.459161 1.131044 H 0.631177 2.893484 0.084179 H -0.211137 1.699675 -0.926500 H 2.459255 1.435804 0.447755 H -1.204614 2.034213 1.195061 H 2.495509 -2.143381 1.154331 H 3.656629 -0.810267 0.563332 H 0.446965 -2.264157 -0.478482 H -0.079727 -1.448245 1.008524 Rotational constants (GHz): 1.8717200 0.8959400 0.7521300 Vibrational harmonic frequencies (cm-1): 52.3468 83.8380 101.4014 152.5517 154.6264 171.2852 237.2798 264.4740 294.5356 311.0674 364.4790 386.4143 453.3240 478.7344 518.0056 583.5362 660.2642 725.6351 777.4108 800.2457 815.3668 924.2394 943.6194 952.2070 1056.4544 1073.6452 1103.6797 1108.5729 1120.2441 1138.4373 1242.9259 1260.6190 1274.8047 1309.1599 1361.7675 1388.0621 1433.8580 1447.4113 1466.6291 1495.7074 1497.9486 1536.0301 1760.2220 3056.4559 3092.0004 3113.1849 3143.0411 3170.7616 3187.2518 3298.2184 3876.4648 Zero-point correction (Hartree): 0.141749 isoprene1NO3-23epoxy-4-OH-5-yl.pmtttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96795514 Electronic state : 2-A Cartesian coordinates (Angs): C 1.479462 -1.400445 -0.270029 C 1.811697 0.061297 -0.057168 C 0.877398 1.219803 -0.011874 O 1.464866 0.673231 1.169488 C 1.375755 2.537413 -0.399042 C -0.625221 1.123400 -0.122182 O -1.023475 -0.239668 0.024630 N -2.392886 -0.432339 0.007062 O -3.084190 0.534489 -0.143602 O -2.704379 -1.571996 0.143615 O 2.636992 -2.198166 -0.111830 H 0.769120 -1.727042 0.482195 H 1.027829 -1.549026 -1.254331 H 2.818579 0.311677 -0.389338 H 3.197440 -2.110490 -0.885629 H 2.382826 2.812278 -0.129504 H 0.757633 3.236393 -0.939521 H -1.083954 1.724543 0.662397 H -0.952327 1.496107 -1.092343 Rotational constants (GHz): 1.5286300 0.7511600 0.5367600 Vibrational harmonic frequencies (cm-1): 32.3014 63.8694 75.8799 105.9121 144.2372 190.5678 194.4872 205.1987 255.7409 272.5269 311.7366 375.5407 458.0837 470.2321 499.7223 560.5938 644.0990 741.5182 792.5000 820.2659 867.5773 914.7657 950.4310 958.3931 1026.8064 1068.7774 1092.4935 1113.3090 1123.8210 1139.5816 1218.3560 1257.5205 1299.1219 1354.5368 1378.7836 1391.1459 1399.8712 1445.2835 1465.8084 1485.9817 1498.0713 1509.3766 1764.9105 3059.0484 3086.8765 3105.7749 3140.1745 3174.3758 3187.2096 3298.9454 3889.4645 Zero-point correction (Hartree): 0.140977 isoprene1NO3-23epoxy-4-OH-5-yl.pmtttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97031260 Electronic state : 2-A Cartesian coordinates (Angs): C 1.553974 -1.372703 -0.431065 C 1.826234 0.086467 -0.166304 C 0.863269 1.209571 -0.015746 O 1.496167 0.604831 1.114415 C 1.328221 2.560071 -0.329185 C -0.641205 1.106671 -0.093176 O -1.041785 -0.258860 0.010973 N -2.413147 -0.444052 0.017319 O -3.102462 0.530041 -0.086565 O -2.727197 -1.586148 0.124711 O 2.709171 -2.131685 -0.123350 H 0.691578 -1.715158 0.134237 H 1.360064 -1.525340 -1.492415 H 2.816071 0.382904 -0.507493 H 2.819189 -2.151324 0.830721 H 2.344372 2.828845 -0.089728 H 0.677275 3.286726 -0.788547 H -1.080855 1.678640 0.723649 H -0.989765 1.517186 -1.040285 Rotational constants (GHz): 1.5564600 0.7377800 0.5319800 Vibrational harmonic frequencies (cm-1): 32.4357 43.2454 69.2956 104.1798 119.0003 142.4154 189.5035 221.9425 269.5319 302.8566 339.5542 376.8952 456.5687 465.8011 502.0055 564.8337 644.8039 740.4512 787.7121 820.3856 866.3910 904.3769 950.0720 955.2110 1037.2778 1065.1769 1107.0251 1111.3431 1126.9701 1138.1510 1225.0625 1257.8664 1302.1920 1348.3740 1374.9114 1391.2710 1404.6199 1446.7126 1466.2418 1490.3332 1502.8082 1510.0942 1765.7441 3086.6730 3097.6950 3123.9609 3139.7913 3162.6512 3186.2481 3298.4728 3875.7357 Zero-point correction (Hartree): 0.141048 isoprene1NO3-23epoxy-4-OH-5-yl.pmttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96931413 Electronic state : 2-A Cartesian coordinates (Angs): C 1.464847 -1.394252 -0.271039 C 1.814488 0.054700 -0.042452 C 0.887277 1.215000 -0.008692 O 1.452954 0.665574 1.182495 C 1.394525 2.530986 -0.390338 C -0.613760 1.122882 -0.143665 O -1.021436 -0.231649 0.052597 N -2.389093 -0.421896 0.012115 O -3.075397 0.538846 -0.190059 O -2.706820 -1.555638 0.185585 O 2.694721 -2.099714 -0.230978 H 0.782357 -1.731610 0.507308 H 0.978643 -1.517595 -1.243121 H 2.828693 0.282082 -0.361662 H 2.517432 -3.041641 -0.268733 H 0.777973 3.239400 -0.920441 H 2.407268 2.793608 -0.130396 H -1.084556 1.757338 0.606803 H -0.920610 1.456448 -1.134563 Rotational constants (GHz): 1.5427200 0.7503000 0.5390900 Vibrational harmonic frequencies (cm-1): 31.7708 63.3943 81.9541 107.5635 145.5041 176.8746 194.1354 223.9728 250.7771 270.7356 313.3262 372.1996 453.8560 474.3115 496.9332 559.2997 644.2311 741.7760 792.0667 820.3303 865.8121 928.2192 950.2819 961.8183 1047.3982 1068.8136 1096.3811 1107.3820 1122.2797 1151.8670 1240.2731 1260.4194 1283.1564 1298.2048 1352.6628 1383.6217 1423.9761 1444.7791 1466.5886 1504.9114 1508.0211 1511.8679 1762.7231 3046.7041 3087.3697 3123.6764 3136.6414 3140.6860 3186.6462 3298.5142 3898.1189 Zero-point correction (Hartree): 0.140961 isoprene1NO3-23epoxy-4-OH-5-yl.ppmpppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97264417 Electronic state : 2-A Cartesian coordinates (Angs): C -2.747029 -0.299088 -0.609413 C -1.886814 0.777617 0.005593 C -0.456349 0.536700 0.322712 O -0.872063 1.337315 -0.794121 C 0.171220 1.263147 1.415480 C 0.109767 -0.829268 -0.026746 O 1.448302 -1.021677 0.440767 N 2.399244 -0.255602 -0.221079 O 2.028322 0.396899 -1.152205 O 3.488601 -0.363543 0.245843 O -3.135725 -1.263248 0.351630 H -3.616827 0.151040 -1.095574 H -2.182642 -0.826832 -1.375323 H -2.409729 1.493503 0.636877 H -3.780408 -0.880579 0.951156 H 0.861883 0.779268 2.085846 H -0.100802 2.294576 1.572616 H -0.435012 -1.615918 0.492244 H 0.064561 -0.986450 -1.101357 Rotational constants (GHz): 2.4137200 0.6329800 0.5956600 Vibrational harmonic frequencies (cm-1): 46.4237 56.1439 70.1434 97.7129 150.5463 196.5510 238.6090 242.8921 301.3978 349.1762 379.3736 396.2097 438.8705 476.3867 521.6151 555.6966 662.1712 708.7819 791.6248 807.2064 822.2567 921.6836 936.3255 960.8668 1024.4159 1043.0699 1065.8473 1108.0171 1121.1777 1147.8464 1210.9332 1292.2394 1326.5911 1328.3773 1374.8476 1386.4837 1395.1131 1417.7032 1464.4861 1484.8954 1488.5913 1522.8084 1768.4682 3056.3556 3110.7356 3114.4261 3143.1357 3171.6936 3191.9505 3305.0093 3884.3653 Zero-point correction (Hartree): 0.141425 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97630076 Electronic state : 2-A Cartesian coordinates (Angs): C -2.559177 -0.886766 0.154738 C -1.986962 0.428644 -0.326719 C -0.694951 1.041619 0.080577 O -0.864489 0.333681 -1.172050 C -0.521497 2.481263 -0.068223 C 0.203378 0.385773 1.099057 O 1.581508 0.543873 0.719417 N 2.083159 -0.454437 -0.105504 O 3.181819 -0.218951 -0.493241 O 1.398535 -1.414957 -0.312741 O -1.595510 -1.889242 0.338369 H -3.074120 -0.740478 1.104987 H -3.309065 -1.198525 -0.581391 H -2.743687 1.134023 -0.663429 H -0.963692 -1.843762 -0.390538 H 0.169237 3.022763 0.557450 H -1.033769 2.995714 -0.865796 H 0.141786 0.931436 2.038993 H -0.028435 -0.658543 1.263642 Rotational constants (GHz): 1.7506300 0.8795500 0.6852500 Vibrational harmonic frequencies (cm-1): 39.0216 67.8364 102.7757 109.7324 198.0596 201.2590 225.2586 257.1700 284.7803 304.3759 422.7508 463.9755 481.3513 497.9746 544.5247 644.0856 688.7558 701.7359 783.1419 817.0620 831.2401 907.2444 934.9225 946.8744 979.6386 1008.6929 1059.2753 1091.3698 1149.1613 1170.8775 1240.9286 1274.8838 1332.8969 1337.5509 1368.0977 1388.6979 1429.7878 1434.7955 1469.9521 1480.8440 1499.6465 1515.0446 1767.3998 3027.2601 3103.8020 3120.7307 3124.1716 3188.1228 3213.5481 3299.6454 3806.5864 Zero-point correction (Hartree): 0.142019 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97226742 Electronic state : 2-A Cartesian coordinates (Angs): C 3.006101 -0.212461 -0.079358 C 1.943200 0.846026 0.019269 C 0.481764 0.683700 -0.220972 O 1.042318 0.806095 1.095372 C -0.266752 1.847947 -0.680945 C -0.100452 -0.678851 -0.563150 O -1.500270 -0.612559 -0.878179 N -2.319866 -0.336255 0.203479 O -1.805540 -0.256821 1.280432 O -3.465812 -0.213897 -0.099803 O 2.451345 -1.508613 -0.034022 H 3.555588 -0.051933 -1.012818 H 3.699831 -0.053736 0.752649 H 2.342651 1.837353 -0.189433 H 3.130084 -2.138170 0.214636 H 0.006618 2.818816 -0.299399 H -1.050265 1.759697 -1.414848 H 0.318834 -1.075416 -1.483262 H 0.076227 -1.374632 0.248655 Rotational constants (GHz): 2.3602000 0.6798300 0.6249600 Vibrational harmonic frequencies (cm-1): 57.1592 67.2550 77.7543 110.9280 176.3643 182.1102 233.4824 260.2141 267.0787 321.4775 353.7930 392.0270 452.4504 469.8102 547.1374 633.0473 689.0260 707.7490 798.6324 810.9815 822.8197 910.0899 937.9440 940.9254 989.8509 1031.5940 1064.0380 1105.8487 1139.8701 1165.7590 1239.7881 1284.7509 1303.6801 1321.5879 1339.0760 1386.4182 1419.2049 1454.7676 1465.7561 1471.5794 1494.3544 1511.7077 1762.6004 3027.5230 3064.0335 3111.6674 3139.4785 3191.9354 3206.4333 3304.8335 3905.3564 Zero-point correction (Hartree): 0.141528 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtpmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97089430 Electronic state : 2-A Cartesian coordinates (Angs): C -2.034767 -1.162678 -0.325745 C -1.668687 0.258466 -0.664719 C -0.593851 1.032981 0.023432 O -0.424455 0.463049 -1.288086 C -0.666785 2.486294 0.052074 C 0.261019 0.390308 1.090148 O 1.644589 0.502755 0.739157 N 2.151958 -0.561526 -0.008074 O 1.503209 -1.564546 -0.070520 O 3.220082 -0.323966 -0.468368 O -3.056710 -1.213653 0.648025 H -2.440792 -1.638525 -1.218130 H -1.144964 -1.725519 -0.036277 H -2.483946 0.852968 -1.069648 H -2.726400 -0.855932 1.475821 H -1.135985 3.006582 -0.767799 H -0.205881 3.051039 0.846044 H 0.181941 0.948867 2.020729 H 0.017028 -0.650135 1.272978 Rotational constants (GHz): 1.7586500 0.7703300 0.6423100 Vibrational harmonic frequencies (cm-1): 33.7660 57.0781 72.7272 87.1820 139.5582 166.6466 237.3570 252.9791 287.8928 300.8064 399.7603 446.9578 448.1464 498.1175 522.7095 551.8702 671.3529 682.7352 777.4586 814.4379 843.7907 914.3060 934.5726 972.0923 976.3997 1061.3106 1083.4551 1108.2931 1111.9414 1152.7139 1219.7304 1269.8131 1328.7855 1338.8447 1354.2155 1384.7999 1405.0453 1431.7291 1469.9486 1485.1423 1492.6447 1534.1296 1776.1993 3077.6563 3118.7007 3122.3115 3138.2016 3188.7101 3191.0254 3300.2292 3874.9056 Zero-point correction (Hartree): 0.141500 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtppm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97176666 Electronic state : 2-A Cartesian coordinates (Angs): C -2.013233 -1.173730 -0.405369 C -1.701256 0.271253 -0.711943 C -0.646988 1.018222 0.023483 O -0.460741 0.539523 -1.322659 C -0.736175 2.465607 0.145699 C 0.179539 0.307188 1.069135 O 1.575150 0.475794 0.784717 N 2.136882 -0.510644 -0.021076 O 3.229301 -0.227049 -0.393401 O 1.505252 -1.507595 -0.217978 O -2.620829 -1.325647 0.864851 H -2.640961 -1.591182 -1.196812 H -1.084208 -1.739776 -0.389087 H -2.523633 0.871823 -1.095092 H -3.522080 -0.997204 0.834521 H -1.174818 3.036995 -0.657019 H -0.320533 2.977278 0.998316 H 0.049469 0.789833 2.035176 H -0.057800 -0.744712 1.167248 Rotational constants (GHz): 1.7225400 0.8039900 0.6728900 Vibrational harmonic frequencies (cm-1): 38.7010 55.4360 72.9010 90.2783 143.7623 170.5658 217.4600 241.3860 270.1348 293.9561 392.3363 446.7013 458.0935 509.9951 520.0921 565.6238 676.7311 683.8155 773.0575 815.7655 848.6442 918.1373 938.7251 967.3879 980.3293 1045.8109 1068.4724 1080.6684 1125.4896 1150.8371 1213.0587 1268.3637 1329.1116 1339.8633 1375.4730 1385.6961 1399.3749 1430.2524 1468.3168 1483.9242 1491.2441 1534.7486 1770.0517 3060.4543 3119.8123 3130.6408 3148.6487 3188.3058 3210.1502 3299.4539 3887.4503 Zero-point correction (Hartree): 0.141464 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97262738 Electronic state : 2-A Cartesian coordinates (Angs): C -2.010732 -1.164388 -0.417136 C -1.706917 0.279744 -0.709362 C -0.651178 1.021819 0.028659 O -0.467843 0.551501 -1.320509 C -0.742053 2.467850 0.161401 C 0.177533 0.303950 1.066995 O 1.573396 0.473427 0.780968 N 2.136552 -0.512063 -0.022902 O 3.225192 -0.223961 -0.402823 O 1.511250 -1.515305 -0.211494 O -2.659340 -1.211636 0.843145 H -2.654119 -1.563025 -1.206015 H -1.076564 -1.730473 -0.419410 H -2.535244 0.876574 -1.079343 H -3.014902 -2.091433 0.985196 H -1.186478 3.044165 -0.634406 H -0.338833 2.972390 1.024075 H 0.048824 0.778802 2.036964 H -0.059710 -0.748631 1.155613 Rotational constants (GHz): 1.7294200 0.8039600 0.6733800 Vibrational harmonic frequencies (cm-1): 38.9606 57.7442 74.0691 87.6023 145.4587 173.1092 231.9265 266.2748 287.2975 294.5397 394.1320 445.7138 458.7864 507.9438 518.4576 562.6863 678.1850 683.6364 774.5670 815.9066 849.2645 918.7862 940.6113 974.4270 980.9962 1061.9527 1077.4952 1100.4264 1130.9803 1145.7959 1241.3551 1264.1220 1272.1229 1331.3994 1338.1892 1383.0702 1422.9207 1436.5796 1469.1877 1490.6561 1498.0650 1548.6784 1768.2941 3051.2387 3096.4073 3131.7720 3147.8534 3189.5622 3212.1170 3300.8566 3892.4566 Zero-point correction (Hartree): 0.141621 isoprene1NO3-23epoxy-4-OH-5-yl.ppmttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96932571 Electronic state : 2-A Cartesian coordinates (Angs): C -2.147442 -0.807012 0.512957 C -1.710006 0.437399 -0.217069 C -0.445255 1.168853 0.063977 O -0.614157 0.331378 -1.093270 C -0.352217 2.594258 -0.217004 C 0.526785 0.628906 1.087105 O 1.828122 0.504376 0.502999 N 2.097844 -0.736566 -0.077750 O 3.089333 -0.724477 -0.731077 O 1.357142 -1.643743 0.162949 O -3.152025 -1.500031 -0.197706 H -1.305886 -1.492636 0.590228 H -2.485802 -0.545208 1.521619 H -2.527616 1.043255 -0.605342 H -3.963400 -0.987026 -0.190835 H 0.311456 3.229676 0.346618 H -0.902914 3.003985 -1.048877 H 0.666526 1.350998 1.889097 H 0.224215 -0.321524 1.510785 Rotational constants (GHz): 1.6818000 0.7747700 0.6089900 Vibrational harmonic frequencies (cm-1): 24.2460 64.1629 76.6930 78.3070 163.4081 192.2000 205.8173 234.0346 256.9507 291.0870 355.3081 430.2459 452.2487 493.2958 516.0482 586.3326 681.5902 694.7931 771.4152 814.5555 875.4657 907.1946 933.2002 948.6398 981.9951 1053.0703 1072.8778 1104.9239 1113.4842 1144.1031 1221.7130 1275.2303 1334.3326 1339.1602 1376.6509 1386.5036 1407.4668 1430.9446 1469.2938 1487.2558 1495.5561 1506.3433 1776.3648 3031.5754 3110.1991 3122.4597 3142.0719 3187.7085 3195.0050 3298.9251 3883.5003 Zero-point correction (Hartree): 0.141237 isoprene1NO3-23epoxy-4-OH-5-yl.ppmttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97398713 Electronic state : 2-A Cartesian coordinates (Angs): C -2.712526 -0.450699 0.589977 C -1.847625 0.636331 0.015360 C -0.364848 0.666430 0.124765 O -1.031044 0.258977 -1.076746 C 0.328530 1.944911 0.054265 C 0.321484 -0.447060 0.897867 O 1.735818 -0.264620 1.015176 N 2.432005 -0.416195 -0.179426 O 1.808103 -0.771281 -1.135466 O 3.590161 -0.166854 -0.074509 O -3.797272 -0.720386 -0.271654 H -2.126299 -1.355220 0.772623 H -3.141267 -0.122295 1.536446 H -2.351748 1.589637 -0.119233 H -3.444421 -0.983156 -1.127239 H -0.050302 2.699875 -0.615672 H 1.178349 2.157022 0.681463 H 0.010575 -0.450609 1.941121 H 0.104858 -1.408062 0.438656 Rotational constants (GHz): 2.7564600 0.5718800 0.5575500 Vibrational harmonic frequencies (cm-1): 39.7823 63.5021 75.0352 100.0336 143.3446 199.5785 215.1294 297.4108 310.1652 354.8067 375.5466 396.2232 440.3925 490.6731 506.9515 591.5342 669.8857 706.1579 790.3548 820.2998 837.1977 902.7681 926.2484 945.3317 1023.2900 1047.5907 1090.7080 1108.9006 1125.4986 1139.8343 1230.0042 1290.6486 1326.0472 1327.6350 1368.6517 1383.2446 1408.7744 1420.4235 1464.8940 1480.7693 1490.1181 1501.8301 1771.9335 3059.1956 3109.3675 3118.8534 3142.1429 3170.2429 3192.4208 3306.0608 3858.6633 Zero-point correction (Hartree): 0.141602 isoprene1NO3-23epoxy-4-OH-5-yl.ppmtttc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97042962 Electronic state : 2-A Cartesian coordinates (Angs): C -2.109915 -0.814150 0.498323 C -1.697926 0.436720 -0.225497 C -0.446952 1.182601 0.066856 O -0.594903 0.351189 -1.098019 C -0.372728 2.611621 -0.201646 C 0.528985 0.645770 1.088753 O 1.824897 0.501540 0.495705 N 2.076289 -0.744302 -0.077607 O 1.334035 -1.645802 0.183789 O 3.057114 -0.746881 -0.746771 O -3.197709 -1.362009 -0.222204 H -1.263444 -1.503302 0.525860 H -2.409288 -0.565308 1.523177 H -2.532267 1.016016 -0.611668 H -3.379992 -2.247258 0.099018 H 0.289961 3.249515 0.360386 H -0.939487 3.022803 -1.021831 H 0.683082 1.375001 1.881391 H 0.221164 -0.297022 1.526176 Rotational constants (GHz): 1.6746700 0.7839600 0.6143000 Vibrational harmonic frequencies (cm-1): 31.4410 66.7711 83.3146 86.6609 163.8879 202.8042 204.6234 230.7981 251.1589 291.3621 354.8194 431.7542 458.9951 490.6728 519.1415 583.5917 682.6799 695.9688 771.1747 814.8399 875.8787 910.7099 938.5863 955.0408 982.3836 1071.2120 1087.2772 1098.2408 1104.9385 1151.5977 1248.0960 1274.4946 1292.6500 1331.2207 1339.5467 1382.8743 1420.7888 1433.3315 1470.7251 1495.5859 1506.6641 1520.6176 1773.9956 3021.1280 3097.1053 3123.4312 3145.2620 3187.4348 3192.7817 3298.7247 3897.2585 Zero-point correction (Hartree): 0.141351 isoprene1NO3-23epoxy-4-OH-5-yl.ppmttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97103672 Electronic state : 2-A Cartesian coordinates (Angs): C 2.669721 -0.617328 -0.373043 C 1.833894 0.579753 -0.024846 C 0.358056 0.605125 -0.197801 O 0.975585 0.490803 1.088304 C -0.313454 1.867818 -0.469638 C -0.311590 -0.659037 -0.709033 O -1.715502 -0.505319 -0.939470 N -2.470503 -0.354231 0.218792 O -3.617544 -0.129462 -0.003230 O -1.900607 -0.469488 1.263049 O 3.914209 -0.459190 0.278223 H 2.162615 -1.527834 -0.043131 H 2.800734 -0.658887 -1.460665 H 2.362776 1.524819 -0.113352 H 4.467425 -1.223722 0.105232 H -1.138657 1.927818 -1.159659 H 0.054207 2.759731 0.011577 H 0.047594 -0.920657 -1.703202 H -0.132066 -1.478389 -0.017174 Rotational constants (GHz): 2.8781400 0.5575400 0.5453200 Vibrational harmonic frequencies (cm-1): 41.9649 63.9476 80.0096 98.2296 136.6292 206.2548 242.8977 254.0733 295.5118 310.0850 357.2287 391.9485 434.0331 496.0900 505.7877 577.9379 667.3647 706.1151 794.8330 821.1811 843.7358 908.2177 932.2756 950.1570 1023.2819 1066.9589 1092.3188 1098.9560 1117.4517 1147.6278 1243.6424 1278.4601 1303.9748 1326.6287 1328.9267 1382.0648 1411.4757 1430.4686 1466.0582 1480.5771 1505.5170 1510.8088 1771.8111 3022.1892 3076.5133 3104.4802 3144.6922 3164.2697 3193.9846 3307.2243 3892.3200 Zero-point correction (Hartree): 0.141267 isoprene1NO3-23epoxy-4-OH-5-yl.ppptmmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97510268 Electronic state : 2-A Cartesian coordinates (Angs): C -2.988055 -0.296682 0.521063 C -2.051549 0.800385 0.050588 C -0.564397 0.734271 -0.006247 O -1.392946 0.567576 -1.173473 C 0.192201 1.981474 0.016018 C 0.146050 -0.503822 0.476932 O 1.265139 -0.809421 -0.374204 N 2.498258 -0.331093 0.031572 O 2.574677 0.219848 1.095265 O 3.359927 -0.553241 -0.756406 O -2.665862 -1.563367 0.004479 H -2.966383 -0.367879 1.608877 H -4.003794 -0.008924 0.229932 H -2.461791 1.801587 0.155579 H -2.459299 -1.453315 -0.930586 H -0.165919 2.815231 -0.567046 H 1.042954 2.100791 0.665761 H 0.485395 -0.377761 1.501487 H -0.491958 -1.376988 0.399565 Rotational constants (GHz): 2.3771500 0.6239800 0.5666600 Vibrational harmonic frequencies (cm-1): 36.7674 61.3901 91.5862 108.6734 163.6181 207.4884 213.6910 254.5380 286.9953 308.3863 406.5416 451.7654 469.4288 484.8590 542.3433 651.9875 690.3911 703.5286 789.0480 814.8671 836.2431 919.0534 928.3941 948.6095 976.1657 1007.8970 1067.4341 1086.5930 1143.2188 1165.3803 1239.9936 1272.7974 1333.9194 1342.5356 1370.1338 1385.7942 1426.4806 1434.3895 1461.0844 1474.1954 1490.9796 1517.2670 1760.4564 3035.4726 3107.5951 3132.8933 3136.7501 3190.8444 3202.1409 3307.4492 3831.7278 Zero-point correction (Hartree): 0.141866 isoprene1NO3-23epoxy-4-OH-5-yl.ppptmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97565148 Electronic state : 2-A Cartesian coordinates (Angs): C -2.551877 -0.786248 -0.111917 C -1.849918 0.505169 -0.451986 C -0.600387 1.009207 0.169006 O -0.625053 0.397060 -1.145111 C -0.363595 2.444343 0.177403 C 0.152695 0.206465 1.230199 O 0.948985 -0.837656 0.665906 N 1.999625 -0.385274 -0.117826 O 2.227270 0.790990 -0.111620 O 2.559630 -1.260398 -0.695561 O -1.692698 -1.809060 0.316138 H -3.267679 -0.603563 0.690870 H -3.121958 -1.093969 -0.996330 H -2.518774 1.265509 -0.850765 H -0.950111 -1.867222 -0.295766 H -0.875752 3.069182 -0.537464 H 0.402249 2.874545 0.801872 H 0.785957 0.870897 1.813188 H -0.517887 -0.339564 1.884933 Rotational constants (GHz): 1.7243400 0.9526300 0.7377900 Vibrational harmonic frequencies (cm-1): 50.0285 82.2257 105.8694 115.4611 196.0297 216.9224 233.1078 262.4599 310.3932 342.6122 409.8841 431.5082 472.3103 504.4192 572.6250 650.6819 695.2196 720.0689 752.9044 821.3710 839.0535 904.6638 931.0064 940.7338 989.7564 1003.2514 1082.6273 1096.2449 1149.1476 1171.4328 1238.6698 1273.7942 1320.8648 1342.2137 1374.3707 1386.1715 1430.4524 1437.8496 1471.6476 1481.5109 1497.3627 1509.2931 1767.4466 3025.4688 3101.6151 3119.7920 3121.8026 3186.4529 3187.7840 3297.2313 3833.0959 Zero-point correction (Hartree): 0.142292 isoprene1NO3-23epoxy-4-OH-5-yl.ppptmtm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97111357 Electronic state : 2-A Cartesian coordinates (Angs): C -3.048567 -0.311247 0.369089 C -2.048033 0.789514 0.149202 C -0.566148 0.698928 0.009747 O -1.437094 0.936538 -1.107305 C 0.225095 1.855704 0.423020 C 0.132079 -0.640857 -0.005459 O 1.380805 -0.548294 -0.718445 N 2.509018 -0.324396 0.042782 O 2.394899 -0.289510 1.238085 O 3.493824 -0.201693 -0.613378 O -2.533811 -1.579906 0.032191 H -3.348990 -0.275881 1.421323 H -3.925975 -0.071371 -0.240963 H -2.402236 1.727355 0.574317 H -3.254933 -2.209755 -0.021658 H 1.068252 1.746577 1.084352 H -0.118300 2.839446 0.144234 H 0.306912 -1.020615 0.996403 H -0.443390 -1.354316 -0.580262 Rotational constants (GHz): 2.3793300 0.6169600 0.5634300 Vibrational harmonic frequencies (cm-1): 33.4968 58.7788 68.4692 107.0698 174.6783 197.4378 204.8120 238.2694 252.4977 277.6666 318.3586 425.9874 453.2499 475.8620 537.9396 630.9123 693.2192 709.5013 790.9733 816.8264 823.3280 926.2717 928.0802 942.4503 978.3770 1024.6233 1066.3394 1095.2056 1143.3395 1173.3889 1238.9940 1281.5265 1305.3032 1339.0646 1343.0929 1385.1627 1424.3001 1457.0576 1461.6465 1478.1931 1498.1872 1511.2607 1755.0239 3027.4040 3063.4205 3112.0236 3149.3448 3192.3898 3225.3200 3307.1544 3899.6879 Zero-point correction (Hartree): 0.141299 isoprene1NO3-23epoxy-4-OH-5-yl.ppptpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97097507 Electronic state : 2-A Cartesian coordinates (Angs): C -2.887013 -0.443093 -0.497392 C -2.010955 0.674786 0.008081 C -0.525264 0.605513 0.161857 O -1.157833 1.305181 -0.916071 C 0.117699 1.454738 1.157835 C 0.207111 -0.646205 -0.246956 O 1.465312 -0.324831 -0.861307 N 2.573172 -0.331345 -0.027986 O 3.562818 0.025140 -0.578767 O 2.428806 -0.695627 1.106281 O -3.398204 -1.216620 0.566510 H -3.751072 -0.005469 -0.997408 H -2.361458 -1.050690 -1.236589 H -2.512591 1.350009 0.696747 H -2.672741 -1.644024 1.028670 H -0.220275 2.473481 1.262209 H 0.843644 1.052257 1.844397 H 0.370618 -1.308441 0.599589 H -0.324982 -1.168088 -1.035429 Rotational constants (GHz): 2.4467000 0.5603800 0.5385300 Vibrational harmonic frequencies (cm-1): 34.1960 47.4662 68.5151 104.1564 142.4100 206.4082 245.2299 262.8850 276.9155 313.1118 403.0679 431.5982 434.1755 490.6996 528.6423 546.4532 671.4791 688.4191 789.4324 814.1278 846.0795 917.9728 935.1889 966.2287 992.5048 1068.7692 1073.7862 1108.4502 1116.5779 1152.9731 1221.9247 1278.8566 1328.6391 1346.1198 1351.6654 1383.5653 1405.3938 1427.6663 1461.1822 1477.8289 1487.6343 1525.8407 1765.4096 3071.9310 3114.6852 3127.2449 3138.0188 3190.0602 3192.4408 3307.6800 3873.9243 Zero-point correction (Hartree): 0.141601 isoprene1NO3-23epoxy-4-OH-5-yl.ppptpph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97190394 Electronic state : 2-A Cartesian coordinates (Angs): C -2.874744 -0.469213 -0.399338 C -2.064825 0.735463 0.027029 C -0.582084 0.683222 0.157949 O -1.231414 1.337410 -0.938299 C 0.083773 1.573442 1.101376 C 0.116611 -0.606780 -0.190052 O 1.368232 -0.343609 -0.849138 N 2.493003 -0.323817 -0.044629 O 2.368328 -0.598365 1.117100 O 3.480467 -0.037465 -0.641269 O -2.706199 -1.571441 0.473966 H -3.929050 -0.195229 -0.485568 H -2.538300 -0.791951 -1.382427 H -2.566253 1.446211 0.678997 H -3.140236 -1.390015 1.310698 H -0.232885 2.603181 1.151506 H 0.816405 1.196388 1.795052 H 0.276298 -1.220611 0.690807 H -0.444702 -1.170305 -0.927329 Rotational constants (GHz): 2.2446000 0.6178400 0.5757500 Vibrational harmonic frequencies (cm-1): 41.3749 59.8881 81.6658 107.3607 146.1002 194.3046 245.1655 254.9999 264.4433 291.4450 387.7947 430.0320 451.3706 509.6537 536.9188 570.5519 680.7494 690.8174 783.7708 815.6705 846.4951 920.9604 937.9645 957.4328 989.4003 1041.2252 1067.4570 1075.0113 1128.9936 1146.1310 1208.9772 1275.3330 1330.9718 1346.7510 1377.8219 1384.3801 1401.0809 1429.1194 1456.8847 1468.7749 1482.1026 1525.0435 1760.1938 3062.5137 3126.8225 3141.1533 3147.8807 3192.5907 3203.5382 3308.4213 3884.7013 Zero-point correction (Hartree): 0.141634 isoprene1NO3-23epoxy-4-OH-5-yl.ppptptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97250647 Electronic state : 2-A Cartesian coordinates (Angs): C -2.869854 -0.460537 -0.399210 C -2.061775 0.738597 0.026312 C -0.580251 0.682931 0.158302 O -1.227803 1.334664 -0.940838 C 0.086082 1.574415 1.099911 C 0.116023 -0.609486 -0.182226 O 1.366143 -0.355129 -0.848230 N 2.493337 -0.327009 -0.047452 O 2.373251 -0.594170 1.116165 O 3.478433 -0.043041 -0.649681 O -2.695459 -1.465302 0.585731 H -3.921647 -0.177480 -0.487632 H -2.524295 -0.792512 -1.381386 H -2.564372 1.443101 0.681226 H -3.341626 -2.161983 0.451467 H 0.800244 1.192549 1.809994 H -0.227114 2.605392 1.144980 H 0.275977 -1.215128 0.704307 H -0.448395 -1.176580 -0.914509 Rotational constants (GHz): 2.2639400 0.6178300 0.5774300 Vibrational harmonic frequencies (cm-1): 41.3331 59.8274 82.9957 108.3664 149.6326 203.0202 250.8166 265.5216 267.2998 293.5848 391.2880 430.0425 449.1152 514.6020 535.4802 566.1235 680.6780 691.0270 784.7278 815.7257 848.1369 921.5267 941.7587 962.7687 991.4276 1067.2549 1073.7308 1099.4691 1127.7625 1140.0851 1241.8923 1266.9486 1274.2062 1332.9736 1347.1963 1382.2825 1422.9927 1438.8462 1457.9721 1470.4634 1492.5303 1541.9518 1759.8331 3049.4194 3087.6390 3144.9775 3152.8207 3193.2988 3202.7674 3309.0887 3891.4563 Zero-point correction (Hartree): 0.141740 isoprene1NO3-23epoxy-4-OH-5-yl.pppttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96992898 Electronic state : 2-A Cartesian coordinates (Angs): C -2.750050 -0.697997 0.427044 C -1.936667 0.518591 0.068126 C -0.448550 0.568010 -0.001998 O -1.271765 0.542632 -1.172203 C 0.233458 1.831993 0.253432 C 0.331517 -0.697910 0.250210 O 1.516081 -0.740521 -0.561939 N 2.683616 -0.291988 0.033514 O 3.606817 -0.285831 -0.713672 O 2.648594 0.016294 1.192972 O -4.076938 -0.592726 -0.045000 H -2.336192 -1.581686 -0.052553 H -2.726488 -0.846754 1.511924 H -2.417273 1.461388 0.326093 H -4.533357 0.105766 0.430137 H -0.167661 2.731062 -0.186772 H 1.063493 1.887309 0.937826 H 0.598906 -0.801272 1.298362 H -0.227305 -1.566805 -0.081765 Rotational constants (GHz): 3.0239600 0.5068300 0.4903900 Vibrational harmonic frequencies (cm-1): 32.3950 60.4531 66.0155 101.9350 138.2788 195.8982 231.5167 249.6116 264.2697 278.8630 351.0767 422.5637 434.1738 499.7258 509.2063 584.7384 688.2140 695.7864 783.9937 813.9556 863.2887 920.4523 926.4230 948.0647 998.9823 1047.5620 1072.1721 1104.1164 1112.7639 1143.1231 1220.0247 1284.8050 1336.5307 1342.7054 1375.3287 1384.7005 1411.4174 1427.3560 1458.8678 1475.3505 1492.9046 1500.7138 1764.0114 3037.5350 3109.3221 3129.8859 3147.4593 3192.1522 3193.6615 3307.6140 3879.8793 Zero-point correction (Hartree): 0.141273 isoprene1NO3-23epoxy-4-OH-5-yl.pppttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97305672 Electronic state : 2-A Cartesian coordinates (Angs): C -2.791287 -0.589944 0.599002 C -1.940166 0.564852 0.148103 C -0.456217 0.571493 0.014435 O -1.321377 0.429517 -1.117992 C 0.247400 1.847730 0.098061 C 0.331261 -0.665329 0.367842 O 1.480177 -0.796662 -0.484847 N 2.673654 -0.297412 0.012150 O 2.689134 0.124849 1.135230 O 3.563112 -0.371511 -0.771314 O -4.017830 -0.584909 -0.100856 H -2.272991 -1.540847 0.463060 H -3.036604 -0.478080 1.654534 H -2.402321 1.536097 0.304415 H -3.830807 -0.666259 -1.040919 H 1.100875 1.969198 0.744021 H -0.167768 2.698744 -0.417956 H 0.641746 -0.658026 1.409072 H -0.239393 -1.562029 0.152302 Rotational constants (GHz): 3.0220300 0.5122300 0.4957000 Vibrational harmonic frequencies (cm-1): 30.1918 60.7365 67.0966 102.0529 145.1817 194.1050 217.9237 262.8833 277.8550 343.3716 389.4248 420.2937 438.4125 507.6895 510.6969 594.0484 687.6865 697.9446 779.4285 814.0486 852.7240 919.8801 924.8540 947.5174 996.1051 1059.8908 1072.8286 1102.3799 1124.7872 1142.8002 1228.2521 1280.7190 1330.6609 1342.1850 1371.6064 1382.3618 1411.3717 1425.2376 1459.9142 1473.7559 1493.2855 1502.6723 1764.9253 3072.0648 3123.7668 3134.3062 3142.2828 3193.5292 3197.1527 3309.1555 3860.2691 Zero-point correction (Hartree): 0.141666 isoprene1NO3-23epoxy-4-OH-5-yl.ppptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97051267 Electronic state : 2-A Cartesian coordinates (Angs): C -2.731372 -0.721579 0.352175 C -1.935873 0.516770 0.042912 C -0.449525 0.575533 0.001514 O -1.248698 0.583069 -1.185467 C 0.225515 1.831948 0.308084 C 0.325638 -0.696617 0.233470 O 1.514046 -0.730568 -0.573750 N 2.680739 -0.298452 0.034999 O 2.642282 -0.012263 1.199862 O 3.607334 -0.282446 -0.708090 O -4.082710 -0.418502 0.065047 H -2.374986 -1.549032 -0.265242 H -2.606985 -0.983850 1.408812 H -2.445198 1.434714 0.322844 H -4.624258 -1.197150 0.209781 H 1.045250 1.866143 1.006199 H -0.175331 2.744606 -0.103303 H 0.587714 -0.818910 1.281025 H -0.235695 -1.558007 -0.114838 Rotational constants (GHz): 3.0288900 0.5076500 0.4914400 Vibrational harmonic frequencies (cm-1): 33.3879 57.8579 66.2152 101.3288 138.1388 197.4053 233.1290 235.2655 267.0563 271.9103 352.0431 424.0975 435.0619 494.4198 514.2476 577.8868 688.1789 695.5679 785.2497 814.0104 865.3955 920.5374 935.0204 950.6271 995.9227 1071.0846 1087.9894 1094.1103 1107.3892 1150.7527 1244.0380 1274.3695 1294.6500 1332.1538 1347.4566 1381.4803 1418.2006 1431.4163 1460.6006 1476.8184 1505.7348 1514.3922 1763.7161 3026.0867 3085.1019 3129.9861 3146.3294 3188.5743 3192.5821 3307.6196 3893.5630 Zero-point correction (Hartree): 0.141192 isoprene1NO3-23epoxy-4-OH-5-yl.ppttmmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97533129 Electronic state : 2-A Cartesian coordinates (Angs): C 2.722496 -0.986960 -0.355669 C 2.252050 0.438640 -0.135773 C 0.847241 0.917880 -0.168524 O 1.561377 0.682284 1.068496 C 0.587244 2.320931 -0.463192 C -0.262599 -0.042292 -0.492363 O -1.400312 0.422704 0.258858 N -2.551241 -0.305498 0.038435 O -3.480164 0.077963 0.676284 O -2.491159 -1.210287 -0.746459 O 1.968823 -1.936376 0.353963 H 2.664140 -1.241915 -1.414279 H 3.776656 -1.033939 -0.062761 H 2.998399 1.189162 -0.384761 H 1.820447 -1.588264 1.240392 H -0.340942 2.627920 -0.916116 H 1.306953 3.064808 -0.160690 H -0.493351 0.002248 -1.556662 H -0.020718 -1.061033 -0.210166 Rotational constants (GHz): 1.9426900 0.6587700 0.5474500 Vibrational harmonic frequencies (cm-1): 41.8461 55.5343 80.5759 140.6365 145.6466 200.6515 204.0744 218.4384 270.5223 299.4140 385.3844 416.5302 458.9518 479.0401 539.3555 634.7347 690.4586 728.4920 791.2519 822.3105 845.8127 929.6189 948.2330 965.0592 984.5147 1018.1173 1079.2734 1089.7684 1140.6953 1169.7394 1238.0200 1263.0855 1319.2000 1332.2458 1368.5212 1389.8848 1433.5538 1438.6795 1470.4095 1482.5694 1513.9028 1518.6125 1758.7949 3035.4874 3100.4493 3107.8809 3129.2647 3188.0825 3191.0352 3301.1043 3830.5235 Zero-point correction (Hartree): 0.141670 isoprene1NO3-23epoxy-4-OH-5-yl.ppttmth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97146492 Electronic state : 2-A Cartesian coordinates (Angs): C 2.880135 -0.855168 -0.156941 C 2.255011 0.507491 -0.037462 C 0.822803 0.892372 -0.140462 O 1.532281 0.847639 1.117265 C 0.510491 2.229255 -0.632905 C -0.249791 -0.151700 -0.305022 O -1.469044 0.485024 0.133568 N -2.581134 -0.320853 0.047413 O -2.432063 -1.430205 -0.384216 O -3.579337 0.210779 0.422394 O 1.947865 -1.891274 0.046911 H 3.332028 -0.921114 -1.152252 H 3.686211 -0.901592 0.583182 H 2.951117 1.280823 -0.360007 H 2.414118 -2.722567 0.152790 H 1.211299 3.028936 -0.452749 H -0.430184 2.440962 -1.112391 H -0.357019 -0.447679 -1.347809 H -0.049138 -1.021009 0.306711 Rotational constants (GHz): 1.9972500 0.6515800 0.5294400 Vibrational harmonic frequencies (cm-1): 39.4668 55.7022 75.6619 111.3548 153.0985 212.4293 215.5863 221.9342 248.9369 271.2166 302.4932 376.0989 457.5204 469.1278 543.4565 621.7936 686.3782 732.9028 792.3434 823.6546 841.1900 922.1212 947.9377 968.7558 989.6616 1028.7437 1072.4406 1099.8353 1146.5780 1172.9098 1234.8681 1272.6732 1303.7845 1322.1541 1340.2311 1391.2455 1439.8500 1458.8189 1471.1679 1501.2432 1503.7677 1513.3488 1753.3441 3025.6491 3061.2185 3107.7124 3108.8693 3193.0387 3224.2539 3306.7579 3899.8242 Zero-point correction (Hartree): 0.141326 isoprene1NO3-23epoxy-4-OH-5-yl.ppttpmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97186596 Electronic state : 2-A Cartesian coordinates (Angs): C 2.596604 -0.914062 0.538278 C 2.120397 0.484786 0.238606 C 0.734232 0.853150 -0.162684 O 1.247802 1.089441 1.161680 C 0.524422 2.040104 -0.979715 C -0.320920 -0.213096 -0.250991 O -1.557660 0.435563 0.088601 N -2.655867 -0.402570 0.051448 O -2.464781 -1.548300 -0.249513 O -3.673937 0.144209 0.330083 O 3.167328 -1.516534 -0.603188 H 3.391854 -0.854609 1.281229 H 1.796272 -1.518193 0.969529 H 2.899660 1.138570 -0.145904 H 2.486834 -1.654534 -1.266657 H -0.337987 2.127991 -1.619569 H 1.208101 2.868519 -0.886057 H -0.392084 -0.608349 -1.264817 H -0.140009 -1.021746 0.449851 Rotational constants (GHz): 2.0238400 0.5817600 0.5023700 Vibrational harmonic frequencies (cm-1): 40.4151 43.9732 62.6094 117.6417 146.8319 157.2607 163.3526 228.9873 261.5763 293.4401 374.1411 407.2529 441.0055 476.9106 511.8619 546.1790 647.3139 729.0545 792.8714 821.9525 844.3488 945.8637 960.4894 962.8450 1006.7380 1061.6968 1093.8007 1109.0710 1116.6736 1148.7587 1221.4253 1267.6292 1322.5727 1325.6620 1355.8977 1388.3426 1405.0500 1440.0351 1470.2819 1493.2765 1501.1703 1524.2042 1763.0295 3073.7354 3093.0059 3116.9803 3135.2094 3177.8780 3192.6768 3305.0984 3876.7508 Zero-point correction (Hartree): 0.141166 isoprene1NO3-23epoxy-4-OH-5-yl.ppttppc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97237374 Electronic state : 2-A Cartesian coordinates (Angs): C -2.555159 -0.965056 -0.522391 C -2.196819 0.473233 -0.221868 C -0.824029 0.873637 0.175035 O -1.356570 1.142293 -1.135105 C -0.631155 2.039462 1.025751 C 0.238623 -0.188440 0.236857 O 1.466226 0.482611 -0.102294 N 2.577083 -0.334821 -0.075698 O 2.408614 -1.487519 0.209645 O 3.586706 0.233754 -0.348147 O -2.351592 -1.811454 0.594069 H -3.586520 -1.023901 -0.878573 H -1.911644 -1.331818 -1.319195 H -2.997109 1.092849 0.176045 H -3.034556 -1.653343 1.249642 H 0.216462 2.107598 1.687329 H -1.310558 2.872102 0.937292 H 0.311737 -0.602409 1.241188 H 0.056777 -0.991831 -0.469487 Rotational constants (GHz): 1.9035700 0.6432300 0.5381100 Vibrational harmonic frequencies (cm-1): 46.1423 50.0478 61.3816 125.0243 154.3277 158.5369 168.2108 209.1421 245.1256 273.8199 367.6789 403.5756 446.5505 496.8294 515.3245 568.8715 654.4595 733.9956 783.7775 823.1214 852.8751 946.9276 953.3766 965.3062 1000.2854 1041.6704 1073.3725 1086.9452 1129.0984 1144.7610 1206.8801 1259.9197 1326.0958 1328.6973 1377.3357 1388.4680 1400.5078 1440.4414 1468.6815 1488.4957 1491.0211 1523.1847 1758.6651 3063.0478 3113.3211 3122.5499 3142.4455 3186.5782 3191.7386 3304.2430 3887.1387 Zero-point correction (Hartree): 0.141133 isoprene1NO3-23epoxy-4-OH-5-yl.ppttpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97333805 Electronic state : 2-A Cartesian coordinates (Angs): C -2.545806 -0.970246 -0.511509 C -2.201408 0.467557 -0.218440 C -0.830218 0.877380 0.172565 O -1.368327 1.135865 -1.137518 C -0.641828 2.047752 1.017302 C 0.235059 -0.180901 0.238397 O 1.464498 0.489036 -0.097989 N 2.571562 -0.331806 -0.079262 O 2.399354 -1.487659 0.193330 O 3.583989 0.235052 -0.344995 O -2.346381 -1.704300 0.684176 H -3.584875 -1.035928 -0.843987 H -1.906414 -1.331446 -1.320594 H -3.005890 1.075533 0.183711 H -2.693844 -2.592522 0.577576 H -1.326493 2.875766 0.927842 H 0.196588 2.114967 1.690438 H 0.304293 -0.593495 1.243427 H 0.055839 -0.983439 -0.469495 Rotational constants (GHz): 1.9146600 0.6458500 0.5409300 Vibrational harmonic frequencies (cm-1): 46.8693 60.3570 63.3637 129.4150 156.6326 158.7714 168.3544 235.7973 273.0648 287.9477 368.3450 403.8259 446.6573 501.8120 509.1426 565.0791 655.0006 735.1327 784.2184 823.5300 855.4350 948.3072 957.8978 969.1992 1003.3865 1071.0445 1083.7773 1100.1775 1127.1375 1141.3377 1241.0128 1260.6038 1264.3780 1325.8016 1333.2940 1387.4213 1428.9817 1449.3159 1469.1155 1491.2921 1497.9507 1539.6891 1757.0469 3049.1401 3087.6910 3115.0121 3148.7904 3186.8786 3192.8122 3305.5557 3890.5788 Zero-point correction (Hartree): 0.141368 isoprene1NO3-23epoxy-4-OH-5-yl.pptttmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97075299 Electronic state : 2-A Cartesian coordinates (Angs): C 2.515105 -1.000658 -0.271689 C 2.044989 0.419855 -0.093849 C 0.630519 0.866425 -0.177008 O 1.332253 0.752101 1.073142 C 0.331690 2.222401 -0.617036 C -0.441407 -0.163982 -0.403978 O -1.627613 0.366752 0.210862 N -2.736167 -0.447140 0.080532 O -2.593774 -1.482941 -0.507926 O -3.713404 0.005214 0.584821 O 3.785280 -1.203094 0.311046 H 1.842355 -1.684791 0.239656 H 2.523248 -1.252251 -1.337645 H 2.782935 1.166729 -0.384822 H 4.448286 -0.715138 -0.183070 H -0.605423 2.457707 -1.093651 H 1.030584 3.011632 -0.390642 H -0.623378 -0.309606 -1.468669 H -0.192757 -1.112800 0.060934 Rotational constants (GHz): 2.2803900 0.5320600 0.4661400 Vibrational harmonic frequencies (cm-1): 41.0949 57.1270 67.6134 104.4540 151.6770 183.5109 205.0928 215.1504 266.8007 277.1199 315.0341 389.2768 444.6750 492.3975 504.2355 580.0290 656.9224 735.0850 793.1376 822.0722 882.2708 916.5990 950.7003 964.5621 1006.5208 1048.5810 1086.6132 1104.4228 1118.2823 1141.5217 1219.2000 1274.8348 1324.5208 1335.5777 1375.4518 1389.5756 1412.8737 1439.4979 1469.8259 1491.8016 1500.8012 1506.5381 1761.9908 3037.8717 3098.1812 3106.1048 3146.0107 3180.5304 3191.6223 3304.3694 3879.8645 Zero-point correction (Hartree): 0.141177 isoprene1NO3-23epoxy-4-OH-5-yl.pptttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97075269 Electronic state : 2-A Cartesian coordinates (Angs): C 2.515104 -1.000563 -0.272632 C 2.044970 0.419746 -0.093701 C 0.630601 0.866697 -0.177192 O 1.331736 0.751004 1.073239 C 0.331958 2.222954 -0.616162 C -0.441337 -0.163426 -0.405340 O -1.627634 0.366967 0.210122 N -2.735838 -0.447006 0.080505 O -2.593832 -1.482810 -0.508243 O -3.712773 0.004665 0.586219 O 3.784539 -1.203845 0.311783 H 1.841750 -1.685293 0.237097 H 2.524922 -1.251002 -1.338860 H 2.783078 1.166919 -0.383679 H 4.447513 -0.712010 -0.178626 H 1.031323 3.011980 -0.390456 H -0.605263 2.458741 -1.092358 H -0.623546 -0.307872 -1.470148 H -0.192977 -1.112721 0.058702 Rotational constants (GHz): 2.2796500 0.5321500 0.4662200 Vibrational harmonic frequencies (cm-1): 41.7298 57.4158 68.1759 104.5131 151.7629 183.5717 205.4905 215.5034 268.0018 277.8466 315.2708 389.3272 444.7362 492.7272 504.3654 580.1411 656.9548 735.1807 793.0560 822.1795 882.2698 916.6903 950.8597 964.9261 1006.5091 1048.6710 1086.2103 1104.1747 1118.2938 1141.4410 1219.3053 1274.7765 1324.5116 1335.5449 1375.2603 1389.4123 1413.0450 1439.4611 1469.9947 1491.8603 1500.7737 1506.4843 1761.3030 3037.7642 3098.2731 3105.6485 3146.1111 3180.7751 3191.5490 3304.1996 3879.0607 Zero-point correction (Hartree): 0.141185 isoprene1NO3-23epoxy-4-OH-5-yl.pptttpc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97391554 Electronic state : 2-A Cartesian coordinates (Angs): C 2.562765 -0.969862 -0.420117 C 2.061860 0.430527 -0.198113 C 0.642281 0.865353 -0.198404 O 1.383299 0.668086 1.020821 C 0.329280 2.249848 -0.528676 C -0.444380 -0.142732 -0.453546 O -1.604532 0.358189 0.232517 N -2.722918 -0.441396 0.094910 O -2.608687 -1.441614 -0.557494 O -3.678081 -0.014389 0.659827 O 3.715745 -1.197165 0.362621 H 1.789372 -1.706101 -0.194281 H 2.864869 -1.093256 -1.459565 H 2.789602 1.198560 -0.448171 H 3.479552 -1.091061 1.288967 H -0.629168 2.519396 -0.940005 H 1.046203 3.019113 -0.290564 H -0.661888 -0.220983 -1.518524 H -0.190909 -1.119566 -0.055416 Rotational constants (GHz): 2.2654900 0.5371700 0.4730700 Vibrational harmonic frequencies (cm-1): 38.4633 52.8030 75.9335 107.6233 152.7599 171.9563 223.0261 227.8143 275.7212 310.0224 368.7927 392.7715 448.7032 498.9350 507.1982 589.8038 659.1777 735.5844 784.5521 821.8008 871.3272 914.2165 950.1575 963.5092 1008.4428 1055.6146 1091.1871 1102.8828 1125.6935 1142.5258 1226.3167 1272.7058 1323.8070 1329.2214 1374.8415 1386.7977 1411.3436 1438.2625 1470.5938 1495.2198 1501.5270 1504.7058 1761.9677 3072.5314 3101.7255 3122.6719 3138.3866 3182.9267 3192.4710 3305.6736 3860.7244 Zero-point correction (Hartree): 0.141573 isoprene1NO3-23epoxy-4-OH-5-yl.pptttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97152036 Electronic state : 2-A Cartesian coordinates (Angs): C 2.485566 -1.007267 -0.207009 C 2.040118 0.421844 -0.062717 C 0.631833 0.873162 -0.174586 O 1.313878 0.785033 1.088647 C 0.341575 2.219370 -0.649281 C -0.435593 -0.162332 -0.396523 O -1.629108 0.369218 0.203300 N -2.731328 -0.452715 0.077297 O -2.578734 -1.497091 -0.493865 O -3.715302 0.000784 0.567475 O 3.844505 -1.050578 0.182105 H 1.872605 -1.646934 0.431421 H 2.367877 -1.324548 -1.249260 H 2.800404 1.139382 -0.359568 H 4.157291 -1.957156 0.154833 H 1.044617 3.009818 -0.441187 H -0.591844 2.446958 -1.136902 H -0.608908 -0.320576 -1.460921 H -0.185646 -1.105517 0.079903 Rotational constants (GHz): 2.2973800 0.5325700 0.4662900 Vibrational harmonic frequencies (cm-1): 42.4074 59.5210 63.8382 105.6378 151.8963 190.8485 200.4589 215.2404 252.9984 273.3189 312.6061 391.3047 446.1582 487.1692 510.1787 572.7757 657.1348 734.8931 794.3890 822.3101 882.2353 926.5866 951.4228 967.2760 1007.3689 1077.7065 1094.6968 1100.4310 1106.3078 1149.1903 1243.2086 1265.6913 1292.7876 1328.3645 1332.2101 1385.5344 1422.4666 1444.0001 1470.2527 1499.3736 1509.9355 1516.9990 1760.8016 3026.7166 3087.6353 3097.7297 3143.9796 3174.6272 3192.1000 3304.8757 3894.7333 Zero-point correction (Hartree): 0.141115 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97404614 Electronic state : 2-A Cartesian coordinates (Angs): C 1.878845 -1.281961 -0.707535 C 1.705634 0.220420 -0.697293 C 0.739784 1.030177 0.097886 O 2.149451 0.947209 0.416989 C 0.314195 2.323520 -0.415615 C -0.151031 0.353266 1.116014 O -0.967009 -0.691159 0.544052 N -2.114614 -0.274129 -0.111565 O -2.392149 0.889000 -0.064407 O -2.692002 -1.167282 -0.644718 O 1.527084 -1.953075 0.475948 H 1.340113 -1.676925 -1.573843 H 2.941653 -1.471816 -0.871451 H 1.987023 0.663604 -1.652392 H 0.590836 -2.165742 0.445070 H -0.642330 2.740729 -0.151069 H 0.985315 2.876948 -1.053660 H 0.464479 -0.184903 1.829317 H -0.792351 1.066930 1.625347 Rotational constants (GHz): 1.6563600 0.9042900 0.6796500 Vibrational harmonic frequencies (cm-1): 28.7526 64.3204 108.4382 118.6491 188.1115 213.9629 236.9224 248.7130 305.2803 351.5666 392.0883 434.3033 472.8826 503.1533 568.7689 642.8899 692.5316 715.8596 783.3831 806.1943 818.5030 916.8241 925.7832 940.6177 971.4872 985.9514 1058.9028 1095.3283 1140.1437 1170.1554 1254.8590 1275.6861 1332.7076 1347.5148 1386.7820 1408.1487 1415.6197 1430.2255 1468.2332 1479.8177 1487.4109 1493.6418 1767.1311 3047.2209 3094.8109 3104.0593 3131.5650 3193.3184 3195.5278 3309.2898 3876.6033 Zero-point correction (Hartree): 0.142159 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97144833 Electronic state : 2-A Cartesian coordinates (Angs): C -2.750708 -0.347821 -0.615504 C -1.866980 0.717569 -0.017903 C -0.432465 0.492308 0.320433 O -0.845591 1.243098 -0.828845 C 0.181210 1.263328 1.390291 C 0.169063 -0.868257 0.009048 O 1.512976 -1.013027 0.476022 N 2.443053 -0.243640 -0.217044 O 2.050819 0.361774 -1.169995 O 3.534171 -0.305295 0.252032 O -3.559983 -0.951685 0.371562 H -3.432809 0.117804 -1.326613 H -2.157803 -1.082868 -1.165827 H -2.400309 1.449879 0.583313 H -3.003438 -1.386986 1.022004 H 0.891290 0.818244 2.067321 H -0.118997 2.290355 1.522363 H -0.339249 -1.663980 0.552410 H 0.120091 -1.058650 -1.060069 Rotational constants (GHz): 2.5807400 0.5947800 0.5718800 Vibrational harmonic frequencies (cm-1): 42.8549 61.9416 72.7736 98.6282 150.1922 201.0339 249.8489 279.0715 306.6126 348.1012 385.7184 402.7450 436.2893 469.6098 515.3817 544.8812 657.4848 706.1486 798.5843 803.6082 820.9384 918.4273 931.8624 964.1119 1025.1580 1046.4272 1098.8350 1109.2804 1121.1649 1147.3398 1223.1736 1286.9417 1323.6366 1327.7375 1353.7122 1383.6027 1402.0005 1419.3322 1466.7903 1479.2506 1486.8808 1522.1385 1772.8771 3063.1391 3101.6255 3116.5026 3135.6071 3164.0037 3192.1374 3305.1232 3875.9312 Zero-point correction (Hartree): 0.141513 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtptm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97306822 Electronic state : 2-A Cartesian coordinates (Angs): C -2.742597 -0.290798 -0.605206 C -1.884669 0.786949 0.000667 C -0.456603 0.544734 0.328680 O -0.863530 1.325128 -0.804750 C 0.168597 1.288772 1.410761 C 0.105044 -0.829988 0.012337 O 1.450762 -1.009720 0.465745 N 2.392321 -0.263573 -0.230279 O 2.009210 0.361143 -1.175484 O 3.488155 -0.358377 0.224586 O -3.110074 -1.166749 0.446505 H -3.623152 0.164046 -1.067223 H -2.182115 -0.809938 -1.386376 H -2.412084 1.507616 0.618652 H -3.820378 -1.740903 0.153069 H 0.850059 0.812424 2.095722 H -0.105434 2.321818 1.552322 H -0.431952 -1.598296 0.565448 H 0.043983 -1.021191 -1.055916 Rotational constants (GHz): 2.4161700 0.6355500 0.5998000 Vibrational harmonic frequencies (cm-1): 41.1556 55.5397 69.3465 96.7414 153.5610 203.6488 242.9829 271.7497 299.6967 348.1490 378.9049 395.4565 440.3766 481.1328 519.6935 555.6890 662.5185 708.8642 792.1203 808.7226 822.5108 923.0617 939.2857 964.8753 1025.9294 1053.8825 1095.4756 1106.8059 1130.7869 1142.5109 1241.8711 1259.8415 1290.5418 1325.7625 1331.6230 1384.2967 1413.8113 1431.9372 1466.2212 1485.6937 1497.9424 1537.7400 1767.6975 3047.1826 3086.5529 3113.2063 3145.6710 3172.4980 3192.0653 3305.2425 3895.0969 Zero-point correction (Hartree): 0.141528 isoprene1NO3-23epoxy-4-OH-5-yl.ptmtptt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97458883 Electronic state : 2-A Cartesian coordinates (Angs): C -0.660354 1.911789 0.153343 C -1.480751 0.766514 -0.369613 C -1.268875 -0.651641 0.030607 O -2.364377 0.145066 0.529583 C -1.670188 -1.710765 -0.884534 C -0.232638 -1.024747 1.077821 O 0.981634 -0.260724 1.065266 N 1.778668 -0.469595 -0.044643 O 2.780651 0.170329 -0.028880 O 1.388971 -1.255134 -0.860781 O 0.468097 2.012407 -0.692485 H -1.264759 2.823896 0.115436 H -0.382643 1.725697 1.191470 H -1.876623 0.914837 -1.370787 H 1.114625 2.606922 -0.305938 H -1.020886 -2.549704 -1.070487 H -2.569274 -1.583500 -1.466321 H -0.628013 -0.812127 2.068154 H 0.013930 -2.081301 1.003603 Rotational constants (GHz): 1.6256500 1.0395200 0.7919300 Vibrational harmonic frequencies (cm-1): 59.3433 101.5397 109.4721 146.8466 159.8482 195.1135 225.8590 260.9552 275.3130 332.8361 376.4862 409.8714 438.1911 486.5002 526.2159 572.8964 669.8556 730.5046 755.7617 816.0098 822.8306 930.2627 952.0920 981.6755 1002.0472 1059.8197 1085.6117 1106.0620 1127.3736 1154.0296 1238.8047 1264.9332 1273.3982 1323.9187 1349.5174 1385.2525 1423.9758 1435.0846 1463.4093 1489.5864 1500.3135 1534.2966 1766.7941 3039.0246 3102.5778 3113.7825 3140.5558 3170.1431 3190.5980 3304.8446 3893.3839 Zero-point correction (Hartree): 0.141874 isoprene1NO3-23epoxy-4-OH-5-yl.ptptmmc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.10139957 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.99331422 T1 diagnostic: 0.019641 E(MP2/Aug-CC-pVTZ) (Hartree): -624.97143394 E(MP3/Aug-CC-pVTZ) (Hartree): -624.97438041 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.97786081 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97894347 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.73807214 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73046775 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97728651 Electronic state : 2-A Cartesian coordinates (Angs): C 1.992767 -1.146874 -0.645864 C 1.585839 0.306437 -0.784919 C 0.536184 0.982848 0.008927 O 1.946429 1.155276 0.290092 C -0.127290 2.154751 -0.543787 C -0.206241 0.252656 1.113796 O -1.627308 0.278790 0.915650 N -2.074789 -0.515960 -0.123797 O -1.259385 -1.166899 -0.715193 O -3.249132 -0.443970 -0.296414 O 2.178653 -1.540984 0.692923 H 1.221800 -1.785454 -1.074823 H 2.913481 -1.293101 -1.220075 H 1.778599 0.727823 -1.768131 H 2.670249 -0.841496 1.136717 H -1.111559 2.447647 -0.217549 H 0.401013 2.762399 -1.261248 H 0.142199 -0.766043 1.240001 H -0.093871 0.803322 2.046310 Rotational constants (GHz): 1.8536800 0.8222400 0.6901700 Vibrational harmonic frequencies (cm-1): 39.8206 68.3459 101.7172 119.3059 184.1882 220.9509 228.7772 288.2608 294.2273 351.7210 379.0580 401.1551 423.0844 479.0808 565.9035 659.2767 677.0574 707.4287 776.7856 819.7307 825.2157 921.0167 933.3056 939.8360 988.2042 1021.1325 1062.1549 1112.0036 1137.7067 1166.6959 1237.8816 1274.8171 1320.1790 1340.5208 1368.6851 1389.7523 1424.8974 1436.5062 1470.3033 1482.6861 1499.9705 1513.6046 1763.0646 3036.3230 3116.8856 3129.3408 3134.5124 3190.5156 3195.8415 3302.5258 3839.1475 Zero-point correction (Hartree): 0.142069 isoprene1NO3-23epoxy-4-OH-5-yl.ptptmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97484598 Electronic state : 2-A Cartesian coordinates (Angs): C 1.880954 -1.315785 -0.550942 C 1.683633 0.178360 -0.653315 C 0.692088 1.059615 0.016982 O 2.073331 1.006559 0.418527 C 0.270845 2.282835 -0.653629 C -0.225311 0.583102 1.121419 O -1.609102 0.589904 0.723247 N -1.982991 -0.414298 -0.137157 O -3.102006 -0.317489 -0.521756 O -1.170700 -1.264412 -0.399917 O 1.439820 -1.937093 0.629881 H 1.421689 -1.766492 -1.435276 H 2.957302 -1.490032 -0.616451 H 2.019899 0.546362 -1.622712 H 0.516140 -2.171320 0.510001 H 0.942275 2.760529 -1.349292 H -0.689370 2.727512 -0.447386 H 0.070849 -0.378791 1.518905 H -0.221832 1.323817 1.919372 Rotational constants (GHz): 1.6467000 0.9331700 0.7072200 Vibrational harmonic frequencies (cm-1): 62.2037 70.3988 95.0272 150.5346 188.1502 203.5548 227.9585 267.8593 271.5572 355.6091 385.5437 402.3821 460.3973 496.3685 556.5168 659.3341 672.0253 708.2566 785.1671 818.7787 824.1713 907.0363 937.4199 943.5535 976.1000 1006.3589 1059.1738 1119.3158 1138.9154 1171.8246 1261.5734 1269.7528 1309.3936 1342.6085 1387.4993 1412.9827 1419.9997 1424.2717 1471.3604 1487.7847 1496.4794 1505.3168 1756.8184 3051.1262 3095.4677 3101.3170 3119.9118 3185.9680 3219.8142 3297.3870 3877.2416 Zero-point correction (Hartree): 0.142193 isoprene1NO3-23epoxy-4-OH-5-yl.ptptptc ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.10198379 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.99410057 T1 diagnostic: 0.018839 E(MP2/Aug-CC-pVTZ) (Hartree): -624.97298994 E(MP3/Aug-CC-pVTZ) (Hartree): -624.97590934 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.97868784 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97990360 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.73956379 E(UHF/Aug-CC-pVTZ) (Hartree): -622.73271822 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97792479 Electronic state : 2-A Cartesian coordinates (Angs): C -1.907308 1.193620 0.379772 C -1.741704 -0.132011 -0.317469 C -0.648506 -1.117197 -0.090577 O -1.973601 -1.300030 0.440704 C -0.261174 -2.014238 -1.168974 C 0.364640 -0.947833 1.018522 O 1.699246 -0.765393 0.518954 N 1.960376 0.484694 0.002563 O 1.110372 1.327167 0.129542 O 3.029624 0.575491 -0.503107 O -1.583439 2.261045 -0.477132 H -2.962163 1.303273 0.635547 H -1.340245 1.228813 1.312057 H -2.183306 -0.148248 -1.311262 H -0.628772 2.283516 -0.588128 H 0.731736 -2.431080 -1.216597 H -0.987648 -2.273551 -1.922403 H 0.103979 -0.151355 1.707169 H 0.450494 -1.884510 1.566339 Rotational constants (GHz): 1.5231100 0.9429200 0.6794100 Vibrational harmonic frequencies (cm-1): 52.8491 70.3789 115.9390 145.4237 159.4310 241.5814 247.0521 273.0820 354.1004 376.2100 404.8926 428.0745 432.2299 472.5972 501.7223 559.5565 667.3267 700.9793 762.2911 821.9979 840.3522 935.0296 940.1919 965.4996 988.8264 1055.2642 1106.7301 1115.8274 1130.3633 1145.0579 1233.4922 1274.0893 1317.1090 1330.8129 1371.1419 1386.8684 1411.0759 1425.2689 1470.4424 1485.0650 1492.5202 1517.1143 1763.9057 3071.2868 3109.7075 3121.6392 3133.9650 3188.1749 3188.8829 3300.6656 3874.1034 Zero-point correction (Hartree): 0.142336 isoprene1NO3-23epoxy-4-OH-5-yl.ptptpth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97366269 Electronic state : 2-A Cartesian coordinates (Angs): C -0.592061 1.859867 0.165841 C -1.609716 0.830829 -0.238957 C -1.432036 -0.620727 0.009781 O -2.340942 0.189568 0.781062 C -2.047812 -1.580178 -0.893281 C -0.233446 -1.111337 0.787008 O 0.879870 -1.264454 -0.107384 N 1.943096 -0.392010 0.068062 O 2.736753 -0.457135 -0.812235 O 1.970736 0.283293 1.058626 O 0.400378 1.854484 -0.843152 H -1.079300 2.837101 0.237018 H -0.176384 1.614845 1.144765 H -2.192837 1.087876 -1.118501 H 1.092163 2.480014 -0.614555 H -1.564844 -2.520508 -1.105240 H -2.960551 -1.320372 -1.405492 H 0.018224 -0.444507 1.602000 H -0.422072 -2.107148 1.185889 Rotational constants (GHz): 1.7075400 0.9274300 0.7378900 Vibrational harmonic frequencies (cm-1): 58.1766 83.3264 110.5730 136.0295 159.6734 187.8205 221.8018 268.7920 305.5871 335.3090 366.6072 431.7505 447.3999 484.3200 514.4399 569.4421 662.6852 700.7204 769.6987 808.1896 843.0631 920.9341 957.9433 974.2609 993.4881 1068.8666 1076.2802 1107.8153 1131.4305 1150.0203 1242.0920 1255.8530 1274.1205 1315.7991 1344.8820 1383.4174 1422.7110 1433.8776 1471.0650 1504.3768 1505.5123 1543.8767 1766.8479 3045.2336 3100.7162 3110.0565 3146.6405 3186.7826 3210.3486 3298.3909 3883.9683 Zero-point correction (Hartree): 0.141914 isoprene1NO3-23epoxy-4-OH-5-yl.ptpttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97336054 Electronic state : 2-A Cartesian coordinates (Angs): C 1.834438 -1.126247 -0.005713 C 1.520361 0.268631 -0.470407 C 0.368872 1.099555 -0.031856 O 1.703886 1.329118 0.444339 C -0.174079 2.103457 -0.936119 C -0.550855 0.661530 1.088007 O -1.894362 0.436325 0.640660 N -2.076102 -0.733978 -0.075098 O -1.139474 -1.477850 -0.167478 O -3.175961 -0.851458 -0.509017 O 3.232370 -1.333561 0.061114 H 1.460219 -1.293888 1.000665 H 1.352123 -1.844788 -0.672272 H 1.896760 0.494966 -1.467533 H 3.598695 -1.334966 -0.826313 H 0.477638 2.561499 -1.662929 H -1.205796 2.408899 -0.873241 H -0.177434 -0.205143 1.622304 H -0.673583 1.489124 1.784586 Rotational constants (GHz): 1.8060200 0.7593400 0.6055900 Vibrational harmonic frequencies (cm-1): 46.7480 69.3487 88.1670 104.5102 176.3448 191.7344 211.3705 254.6724 268.2955 314.9306 375.1676 389.5044 444.5207 476.3168 507.6406 583.2910 663.5373 707.7787 805.0508 823.2774 834.4045 911.7846 934.2692 956.8456 994.6215 1057.9206 1071.3845 1106.5173 1125.9117 1140.2059 1222.3346 1280.1880 1317.6454 1342.0896 1376.3001 1388.5908 1409.4149 1424.0711 1468.2008 1489.0198 1491.7752 1500.9160 1764.5248 3073.4647 3103.9046 3118.2654 3158.5696 3189.0532 3190.7332 3300.9776 3880.9770 Zero-point correction (Hartree): 0.141536 isoprene1NO3-23epoxy-4-OH-5-yl.ptpttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97647260 Electronic state : 2-A Cartesian coordinates (Angs): C 1.807250 -1.172108 -0.074820 C 1.486280 0.221943 -0.531711 C 0.384571 1.082169 -0.034669 O 1.742011 1.255745 0.409338 C -0.142348 2.130694 -0.897668 C -0.526635 0.650255 1.093885 O -1.877661 0.451107 0.658954 N -2.084906 -0.710514 -0.067708 O -1.160089 -1.465843 -0.179357 O -3.191658 -0.806916 -0.488066 O 3.209974 -1.343192 -0.025792 H 1.353921 -1.386162 0.893922 H 1.424978 -1.892772 -0.794700 H 1.852097 0.452268 -1.529016 H 3.571613 -0.700692 0.591624 H 0.503179 2.574034 -1.638871 H -1.157945 2.476574 -0.794192 H -0.160857 -0.227639 1.614831 H -0.627961 1.473066 1.799645 Rotational constants (GHz): 1.8318300 0.7622000 0.6093400 Vibrational harmonic frequencies (cm-1): 51.3167 68.8983 90.3557 100.8260 174.5468 198.0236 207.6894 267.3766 308.3697 367.4461 381.5909 396.5406 445.8956 478.5846 509.2498 587.0566 662.1275 707.0969 804.5264 822.2632 827.2322 906.9703 930.5086 955.6026 994.3487 1057.8716 1095.5746 1099.2460 1128.9078 1141.5572 1224.9557 1275.1705 1317.3464 1336.0090 1364.4007 1385.5196 1408.4207 1425.0033 1468.9411 1489.8610 1491.9297 1501.6840 1766.6986 3085.1293 3118.3168 3133.5114 3148.4243 3189.7957 3190.2061 3302.4527 3862.6177 Zero-point correction (Hartree): 0.141825 isoprene1NO3-23epoxy-4-OH-5-yl.ptpttth ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97377154 Electronic state : 2-A Cartesian coordinates (Angs): C 1.823116 -1.116536 -0.006416 C 1.530227 0.280536 -0.460707 C 0.376497 1.108775 -0.029475 O 1.705470 1.332775 0.467148 C -0.151496 2.120140 -0.935326 C -0.558567 0.675367 1.079457 O -1.896282 0.446600 0.615497 N -2.075445 -0.739668 -0.072576 O -1.144695 -1.494855 -0.127826 O -3.168349 -0.859520 -0.523234 O 3.228309 -1.275424 -0.093505 H 1.474440 -1.270426 1.016458 H 1.302443 -1.817200 -0.663264 H 1.930368 0.502854 -1.446646 H 3.460947 -2.172666 0.153360 H 0.507759 2.569383 -1.660748 H -1.179006 2.439860 -0.873635 H -0.191692 -0.187784 1.623641 H -0.691431 1.507365 1.769024 Rotational constants (GHz): 1.7934900 0.7626600 0.6045700 Vibrational harmonic frequencies (cm-1): 43.9195 70.1989 94.0306 102.1546 176.1679 192.8333 210.3849 227.7266 268.3983 308.7139 375.5013 392.0712 448.5384 478.1245 499.6685 579.4426 664.8117 706.9805 804.5247 823.1996 830.0044 917.1900 936.6677 956.0893 1003.5187 1066.1908 1091.8077 1107.1741 1120.4845 1144.8283 1240.7761 1271.3908 1294.0134 1319.3575 1343.3749 1385.2508 1419.7819 1432.8863 1469.6235 1488.5909 1502.8580 1516.6480 1764.0616 3060.1124 3104.0578 3118.1769 3138.9607 3189.1483 3190.5586 3301.1686 3895.6445 Zero-point correction (Hartree): 0.141446 isoprene1NO3-23epoxy-4-OH-5-yl.ptttmph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97281861 Electronic state : 2-A Cartesian coordinates (Angs): C -1.853319 1.660741 -0.332941 C -2.095091 0.169671 -0.369552 C -1.157263 -0.924849 0.005785 O -2.267251 -0.537124 0.835497 C -1.279454 -2.211799 -0.663968 C 0.183054 -0.637435 0.637728 O 1.022026 -0.132454 -0.422888 N 2.357455 0.007224 -0.073959 O 2.679590 -0.335704 1.025755 O 3.020075 0.468972 -0.949042 O -0.707445 2.093998 0.358484 H -1.849626 2.017468 -1.366959 H -2.710007 2.115251 0.167595 H -2.822596 -0.104433 -1.132236 H 0.059995 1.937718 -0.198603 H -2.238586 -2.527888 -1.042410 H -0.416590 -2.842506 -0.806262 H 0.091790 0.107163 1.421485 H 0.619909 -1.552827 1.030341 Rotational constants (GHz): 1.7701100 0.7564300 0.6188100 Vibrational harmonic frequencies (cm-1): 45.9969 51.3599 68.1561 134.4800 175.2403 201.6462 219.2526 240.5044 246.9560 341.8177 394.8660 410.9601 439.5316 480.5795 556.8697 622.4399 693.3319 729.3658 809.8950 820.4847 821.6159 917.7261 945.1573 957.8183 984.5809 997.1079 1077.1574 1096.6658 1135.8634 1173.9090 1255.1008 1262.9014 1313.8333 1349.5409 1387.2446 1410.2176 1420.6653 1442.2902 1471.3147 1485.5918 1494.0535 1517.6637 1764.6982 3049.6729 3103.8656 3111.8349 3116.8055 3185.5071 3191.7760 3297.0336 3864.6939 Zero-point correction (Hartree): 0.141902 isoprene1NO3-23epoxy-4-OH-5-yl.ptttpmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97618612 Electronic state : 2-A Cartesian coordinates (Angs): C 1.364452 1.623096 -0.542973 C 1.974026 0.359421 0.011103 C 1.230727 -0.926922 0.102040 O 2.255883 -0.691427 -0.882353 C 1.557392 -1.877521 1.150266 C -0.164785 -0.994668 -0.469444 O -0.955320 -0.112183 0.353516 N -2.298224 -0.058281 0.008643 O -2.662618 -0.761599 -0.887963 O -2.917341 0.708026 0.675442 O 0.797397 2.399304 0.484934 H 2.152288 2.227109 -0.993414 H 0.643949 1.386626 -1.330382 H 2.730613 0.522553 0.773957 H 0.040967 1.924539 0.844133 H 0.801358 -2.525013 1.564079 H 2.561802 -1.911846 1.541082 H -0.183954 -0.652619 -1.500610 H -0.574330 -2.000783 -0.413911 Rotational constants (GHz): 1.6193800 0.7926100 0.6262800 Vibrational harmonic frequencies (cm-1): 48.3098 58.2875 101.5969 136.1162 158.4534 170.1092 184.2756 246.4545 297.6761 391.6494 406.1578 428.6337 441.1927 482.9022 520.8051 569.7606 641.8422 733.0389 791.5170 820.5185 849.1530 940.0799 962.5002 972.0557 980.1267 1067.0855 1090.4221 1109.1168 1122.9373 1149.4519 1227.2175 1247.1743 1309.5185 1328.6714 1361.4908 1388.3089 1412.4469 1437.8868 1471.0963 1484.7028 1511.0076 1531.1724 1768.2879 3060.8429 3111.2207 3114.4971 3141.3671 3173.8685 3188.6448 3299.8757 3851.0689 Zero-point correction (Hartree): 0.141913 isoprene1NO3-23epoxy-4-OH-5-yl.pttttmh ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97194417 Electronic state : 2-A Cartesian coordinates (Angs): C 1.667389 -1.337276 -0.129762 C 1.840067 0.146572 -0.310332 C 0.789252 1.147661 0.005928 O 1.946404 0.959110 0.836290 C 0.727244 2.392987 -0.741811 C -0.498415 0.678854 0.638387 O -1.222160 0.025571 -0.419760 N -2.476791 -0.425984 -0.049181 O -2.813796 -0.243023 1.086055 O -3.066037 -0.953946 -0.937628 O 2.904749 -1.982759 0.090977 H 1.062205 -1.542399 0.750397 H 1.150893 -1.745251 -1.003782 H 2.528872 0.425486 -1.106057 H 3.424358 -1.965283 -0.716089 H 1.634870 2.823870 -1.133420 H -0.218881 2.873241 -0.932977 H -0.308831 -0.017414 1.450279 H -1.082444 1.517228 1.013982 Rotational constants (GHz): 1.6625800 0.6596400 0.5415200 Vibrational harmonic frequencies (cm-1): 31.1848 52.4870 73.0698 117.5704 148.2645 185.1482 197.8831 211.3823 250.1068 274.8410 341.2766 399.7628 445.5430 485.7592 498.2645 584.5279 651.6874 730.7803 820.7838 822.0057 858.6991 923.3888 951.0667 977.5175 989.5760 1050.3175 1091.9598 1101.7720 1112.0458 1144.1322 1222.4008 1247.0515 1307.9766 1340.6478 1375.8847 1386.8108 1409.4705 1435.7603 1470.4180 1491.1971 1496.7698 1530.2878 1763.5549 3051.2118 3107.3750 3113.7828 3145.7304 3173.9412 3188.3943 3300.2043 3883.1151 Zero-point correction (Hartree): 0.141166 isoprene1NO3-23epoxy-4-OH-5-yl.pttttph ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97484731 Electronic state : 2-A Cartesian coordinates (Angs): C 1.678967 -1.352306 -0.281261 C 1.820258 0.138026 -0.409852 C 0.794420 1.122420 0.015129 O 1.974273 0.864387 0.797240 C 0.731777 2.420022 -0.638849 C -0.482095 0.632545 0.654103 O -1.242407 0.052465 -0.419440 N -2.490860 -0.409788 -0.038592 O -2.789025 -0.297674 1.116741 O -3.113881 -0.872582 -0.939536 O 2.927901 -1.937377 0.022779 H 0.931892 -1.609876 0.472556 H 1.359357 -1.770927 -1.234415 H 2.496206 0.458696 -1.197641 H 3.236889 -1.576970 0.859054 H 1.632457 2.858403 -1.037945 H -0.211079 2.928015 -0.762336 H -0.281285 -0.111962 1.418953 H -1.043271 1.455139 1.094015 Rotational constants (GHz): 1.7035500 0.6538900 0.5422700 Vibrational harmonic frequencies (cm-1): 28.8848 51.9220 79.9833 118.7604 145.9406 178.2764 218.1065 239.7233 272.5055 336.9444 375.4466 403.0600 445.5283 489.1485 507.5493 591.3465 652.5593 729.7859 819.6783 821.8210 850.8935 918.2086 949.6270 976.8498 987.5681 1067.2316 1090.0365 1102.8594 1122.0558 1143.1405 1230.0651 1245.3465 1306.9301 1334.8064 1371.6356 1385.6168 1411.4431 1435.7266 1471.2232 1491.9199 1497.2967 1531.1173 1765.1801 3070.9137 3106.7448 3128.8324 3146.3866 3170.8917 3187.8257 3299.8197 3863.0432 Zero-point correction (Hartree): 0.141630 isoprene1NO3-23epoxy-4-OH-5-yl.ptttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.97253166 Electronic state : 2-A Cartesian coordinates (Angs): C 1.645149 -1.334611 -0.107005 C 1.843060 0.139969 -0.296781 C 0.799075 1.151179 -0.000697 O 1.946232 0.962372 0.844522 C 0.755705 2.388523 -0.763585 C -0.498248 0.703663 0.627601 O -1.214637 0.025307 -0.420329 N -2.469621 -0.420671 -0.047395 O -3.050908 -0.974344 -0.925674 O -2.816092 -0.209941 1.080404 O 2.932935 -1.914254 -0.025401 H 1.070870 -1.521439 0.803399 H 1.086606 -1.725850 -0.962968 H 2.547687 0.388494 -1.085389 H 2.849708 -2.864584 0.076035 H 1.669124 2.796990 -1.165364 H -0.181928 2.885704 -0.953216 H -0.319831 0.026963 1.458320 H -1.083581 1.552966 0.975580 Rotational constants (GHz): 1.6641000 0.6630200 0.5429300 Vibrational harmonic frequencies (cm-1): 27.7977 52.1567 74.9303 117.4510 147.3415 188.8256 205.3374 218.8095 247.0551 269.4123 342.0179 399.5426 448.5369 486.5169 493.0951 581.5802 652.0466 730.8987 821.3105 822.4542 853.8347 931.6759 951.4886 977.1003 993.2527 1081.4194 1093.6467 1100.3315 1108.2850 1149.9210 1241.9772 1249.5815 1280.9737 1309.8956 1340.5326 1382.9784 1429.2105 1436.4268 1471.0717 1506.1930 1509.2932 1528.1674 1762.2862 3040.9450 3086.4021 3107.8365 3147.3103 3172.2039 3188.9119 3300.8203 3894.6595 Zero-point correction (Hartree): 0.141146 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % --------------------------------------------------------------------------------- TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmm 4.797e+42 0.24 0.24 3.204e+42 19.4 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtpm 3.689e+42 0.21 0.21 2.601e+42 15.7 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmm 2.172e+42 0.00 0.00 2.172e+42 13.1 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtmm 3.536e+42 0.53 0.53 1.433e+42 8.67 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtmm 5.709e+42 0.85 0.85 1.359e+42 8.22 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpm 5.240e+42 0.87 0.87 1.196e+42 7.24 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmm 7.275e+42 1.29 1.29 8.218e+41 4.97 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttp 6.097e+42 1.33 1.33 6.504e+41 3.93 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpm 3.211e+42 1.23 1.23 4.000e+41 2.42 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptmm 2.295e+42 1.16 1.16 3.229e+41 1.95 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttp 8.449e+42 2.03 2.03 2.734e+41 1.65 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpmpm 7.762e+42 2.18 2.18 1.961e+41 1.19 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpt 1.102e+43 2.61 2.61 1.343e+41 0.812 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtmp 3.689e+42 2.00 2.00 1.257e+41 0.761 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpp 9.962e+42 2.65 2.65 1.134e+41 0.686 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpt 9.099e+42 2.61 2.61 1.118e+41 0.676 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpt 1.056e+43 2.70 2.70 1.107e+41 0.67 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmt 4.087e+42 2.15 2.15 1.092e+41 0.66 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpt 3.719e+42 2.14 2.14 1.000e+41 0.605 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttp 5.224e+42 2.38 2.38 9.410e+40 0.569 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptmpp 1.146e+43 2.85 2.85 9.363e+40 0.566 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttp 1.104e+43 2.83 2.83 9.257e+40 0.56 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpp 8.678e+42 2.75 2.75 8.360e+40 0.506 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttt 6.929e+42 2.62 2.62 8.282e+40 0.501 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpp 4.040e+42 2.33 2.33 7.892e+40 0.477 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmppp 3.918e+42 2.34 2.34 7.527e+40 0.455 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmmtp 8.420e+42 2.86 2.86 6.699e+40 0.405 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttp 3.980e+42 2.58 2.58 5.065e+40 0.306 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmt 8.911e+42 3.12 3.12 4.626e+40 0.28 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttm 7.107e+42 3.01 3.01 4.429e+40 0.268 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmm 4.931e+42 3.01 3.01 3.036e+40 0.184 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttt 8.682e+42 3.41 3.41 2.731e+40 0.165 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmp 9.622e+42 3.53 3.53 2.478e+40 0.15 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmt 1.156e+43 3.69 3.69 2.261e+40 0.137 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttm 1.787e+43 3.97 3.97 2.208e+40 0.134 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttt 1.215e+43 3.75 3.75 2.152e+40 0.13 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpm 1.220e+43 3.80 3.80 1.984e+40 0.12 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpp 1.278e+43 3.95 3.95 1.610e+40 0.0974 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttm 8.786e+42 3.80 3.80 1.425e+40 0.0862 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpm 1.039e+43 3.95 3.95 1.314e+40 0.0795 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpt 6.880e+42 3.81 3.81 1.109e+40 0.0671 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttt 1.532e+43 4.33 4.33 1.023e+40 0.0619 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttt 6.785e+42 3.99 3.99 8.104e+39 0.049 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpp 8.211e+42 4.14 4.14 7.557e+39 0.0457 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmptpm 4.265e+42 3.77 3.77 7.282e+39 0.0441 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmp 2.227e+42 3.44 3.44 6.676e+39 0.0404 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttm 1.453e+43 4.64 4.64 5.700e+39 0.0345 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttp 5.854e+42 4.19 4.19 4.955e+39 0.03 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttt 1.025e+43 4.57 4.57 4.543e+39 0.0275 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttm 9.197e+42 4.83 4.83 2.647e+39 0.016 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttm 4.615e+42 4.64 4.64 1.819e+39 0.011 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpm 5.852e+42 5.13 5.13 1.004e+39 0.00608 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpp 1.073e+43 5.60 5.60 8.391e+38 0.00508 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttt 7.490e+42 5.52 5.52 6.702e+38 0.00405 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttm 6.025e+42 6.22 6.22 1.640e+38 0.000992 Total 1.653e+43 100 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96346743 Electronic state : 2-A Cartesian coordinates (Angs): C 1.704075 -1.250045 -0.768739 C 1.659435 0.273552 -0.734583 C 0.579251 0.999629 0.011903 O 2.370060 0.851179 0.291666 C 0.295040 2.299163 -0.309852 C -0.194427 0.288749 1.085188 O -1.023005 -0.748876 0.528442 N -2.181176 -0.301457 -0.082481 O -2.785366 -1.169889 -0.626172 O -2.447129 0.865492 0.002454 O 1.794513 -1.812487 0.516167 H 0.806911 -1.645924 -1.242482 H 2.567282 -1.535628 -1.378965 H 1.850655 0.697472 -1.724685 H 2.476560 -1.323558 0.990129 H 0.865491 2.813674 -1.069375 H -0.488564 2.837860 0.201983 H 0.465424 -0.264351 1.742646 H -0.808346 0.981014 1.654157 Rotational constants (GHz): 1.7529500 0.8474200 0.6603400 Vibrational harmonic frequencies (cm-1): i509.5487 43.6640 64.2423 95.3567 130.8986 172.1454 219.2787 266.9953 303.4460 333.4477 366.2531 442.1849 467.8588 504.6407 558.9621 671.9518 694.7655 719.8608 790.5131 822.5463 885.1513 919.1912 927.8899 962.3596 995.3192 1023.3704 1075.6354 1116.4380 1154.4202 1206.5363 1265.7722 1284.2733 1328.0453 1351.3440 1363.9226 1396.6956 1420.3323 1430.8279 1448.1459 1484.4667 1510.0024 1538.2877 1758.9332 3033.3678 3058.2843 3125.6816 3136.4707 3175.1003 3209.0058 3278.9134 3827.9318 Zero-point correction (Hartree): 0.142069 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96378373 Electronic state : 2-A Cartesian coordinates (Angs): C -1.591906 1.508910 0.182419 C -1.816880 0.107497 -0.361550 C -0.792630 -0.961044 -0.109198 O -2.502916 -0.761123 0.451629 C -0.682183 -2.027568 -0.955906 C 0.107606 -0.821753 1.081279 O 1.012682 0.289924 0.909686 N 2.042595 0.063296 0.003779 O 2.275872 -1.067074 -0.304758 O 2.575458 1.070514 -0.342954 O -0.710190 2.245956 -0.629729 H -2.553814 2.022380 0.166249 H -1.262484 1.466858 1.222834 H -2.151926 0.138848 -1.402165 H 0.195042 2.062999 -0.361115 H -1.343097 -2.122114 -1.805030 H 0.048866 -2.803458 -0.781469 H -0.455408 -0.542085 1.966549 H 0.673369 -1.728325 1.274432 Rotational constants (GHz): 1.5968900 0.9414000 0.7011900 Vibrational harmonic frequencies (cm-1): i535.0906 43.7830 63.4281 103.0470 128.9040 146.9240 221.2269 267.6567 301.8379 353.2374 391.0395 433.3812 451.7799 486.5030 541.4311 575.3367 672.6584 700.0743 775.1818 822.6316 886.7796 919.9539 949.8959 980.6809 1004.7275 1064.5145 1093.8166 1126.2740 1140.4654 1184.1259 1247.4537 1277.4729 1321.7943 1343.9360 1363.5770 1389.4846 1404.7662 1430.3509 1455.5893 1492.0689 1512.7582 1543.9788 1767.7310 3059.4457 3071.1325 3117.4921 3133.1825 3176.5547 3189.3991 3279.5911 3861.7074 Zero-point correction (Hartree): 0.141863 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95888624 Electronic state : 2-A Cartesian coordinates (Angs): C 1.715011 -1.157618 -0.074883 C 1.620371 0.324577 -0.385266 C 0.368479 1.075014 -0.044547 O 2.068083 1.199189 0.572946 C 0.025672 2.200121 -0.739701 C -0.483941 0.569523 1.083361 O -1.131767 -0.672979 0.750126 N -2.228546 -0.550613 -0.089133 O -2.606981 0.555260 -0.354157 O -2.664621 -1.599976 -0.438616 O 3.044843 -1.611166 -0.206655 H 1.432573 -1.344958 0.959163 H 1.030543 -1.712920 -0.723627 H 1.988248 0.538770 -1.396193 H 3.303051 -1.583833 -1.131050 H 0.659893 2.569700 -1.532097 H -0.869650 2.752202 -0.494719 H 0.132432 0.300555 1.935974 H -1.227290 1.302454 1.383527 Rotational constants (GHz): 1.7188200 0.7467500 0.5878500 Vibrational harmonic frequencies (cm-1): i544.0960 38.7524 65.0056 111.3596 113.8845 153.4110 173.7303 240.1006 257.1386 299.6822 356.9989 399.9288 453.9201 516.2534 518.8483 575.3074 674.8248 710.8137 820.7099 858.4143 885.6298 904.4802 926.0679 972.5477 1002.7949 1056.2041 1075.5151 1122.7379 1157.4507 1207.6462 1224.5334 1284.6744 1333.1028 1348.4766 1376.5819 1396.4507 1403.6043 1438.1655 1462.4212 1494.1109 1498.9019 1542.8613 1763.9299 3022.4044 3047.3786 3128.4029 3142.4247 3175.8828 3185.6655 3278.9957 3880.3985 Zero-point correction (Hartree): 0.141428 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96192857 Electronic state : 2-A Cartesian coordinates (Angs): C 1.727325 -1.180178 -0.160657 C 1.598671 0.302238 -0.444922 C 0.368515 1.051943 -0.037168 O 2.094160 1.134289 0.536721 C 0.030835 2.212280 -0.675311 C -0.468715 0.515015 1.087246 O -1.140510 -0.703521 0.717714 N -2.259724 -0.530575 -0.083949 O -2.618565 0.591638 -0.304386 O -2.730840 -1.558207 -0.450006 O 3.078218 -1.565944 -0.294867 H 1.349390 -1.415032 0.837126 H 1.157356 -1.755515 -0.889097 H 1.946263 0.540488 -1.454009 H 3.599120 -1.071826 0.345062 H 0.654086 2.603801 -1.465864 H -0.850631 2.766816 -0.388961 H 0.158592 0.205369 1.917608 H -1.195605 1.246098 1.429248 Rotational constants (GHz): 1.7744100 0.7329700 0.5822500 Vibrational harmonic frequencies (cm-1): i519.1909 39.6092 66.7442 104.2432 110.7465 154.3644 170.5127 251.0381 299.0271 355.2596 365.3198 411.8225 454.3153 516.1262 522.2811 572.5483 674.3649 710.3375 819.9731 861.4765 891.4952 896.4977 924.7510 976.0259 1002.1238 1073.8486 1089.5659 1109.6451 1145.8567 1210.0567 1239.7355 1282.8666 1329.5907 1347.5308 1366.0917 1396.9468 1406.1159 1437.5632 1463.1041 1490.9156 1500.2968 1542.7167 1765.5414 3058.4574 3069.4222 3128.5328 3132.2907 3175.8449 3185.6041 3279.4057 3859.9888 Zero-point correction (Hartree): 0.141790 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95949285 Electronic state : 2-A Cartesian coordinates (Angs): C 1.689417 -1.152853 -0.073655 C 1.618283 0.325130 -0.384401 C 0.373203 1.085718 -0.045810 O 2.071959 1.194091 0.578962 C 0.042947 2.212678 -0.744114 C -0.486925 0.595275 1.082844 O -1.129019 -0.655547 0.767982 N -2.214399 -0.553311 -0.088218 O -2.641918 -1.611263 -0.423420 O -2.593386 0.545526 -0.379018 O 3.019903 -1.544915 -0.346062 H 1.430787 -1.327167 0.973762 H 0.976266 -1.690615 -0.706372 H 1.998224 0.523767 -1.390374 H 3.129941 -2.472242 -0.127395 H 0.682084 2.572975 -1.536722 H -0.846626 2.775021 -0.501303 H 0.123550 0.342144 1.944465 H -1.235293 1.330471 1.364726 Rotational constants (GHz): 1.7070000 0.7553100 0.5926500 Vibrational harmonic frequencies (cm-1): i547.2105 37.7544 65.7742 110.7982 119.0409 156.2559 177.9062 228.9016 259.8261 300.8001 353.9125 401.1986 453.9172 506.5321 520.1994 575.4650 674.5515 711.1945 820.9601 856.7470 886.3448 909.5954 926.2291 972.5528 1001.3868 1074.4898 1101.4204 1118.1109 1146.3231 1200.9164 1255.2765 1284.9745 1289.4170 1333.6097 1348.5334 1396.1009 1406.7365 1442.7422 1482.5622 1494.1760 1507.7816 1543.1137 1763.6612 3036.9770 3063.4049 3090.4434 3128.6666 3176.1588 3185.3213 3279.4422 3898.1785 Zero-point correction (Hartree): 0.141420 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95787855 Electronic state : 2-A Cartesian coordinates (Angs): C -2.004208 -1.093725 -0.286592 C -1.450899 0.235506 -0.765046 C -0.558424 1.015347 0.154344 O -0.255597 0.205872 -1.441727 C -0.454681 2.368859 0.027123 C 0.206462 0.304789 1.247691 O 0.978112 -0.807371 0.803958 N 2.075236 -0.453508 0.017929 O 2.383724 0.701707 -0.001716 O 2.580397 -1.386040 -0.512847 O -3.162945 -0.904006 0.500272 H -2.313784 -1.666231 -1.159740 H -1.236354 -1.671376 0.231643 H -2.235576 0.838880 -1.231423 H -2.926561 -0.477262 1.327123 H -1.031666 2.895460 -0.718934 H 0.233360 2.935805 0.638172 H 0.839041 1.013650 1.777485 H -0.474138 -0.160324 1.961529 Rotational constants (GHz): 1.8208200 0.8048900 0.6993700 Vibrational harmonic frequencies (cm-1): i553.7344 50.3091 80.6158 86.6497 115.7228 132.0408 211.4858 242.9525 287.0508 332.3159 357.9045 401.2189 472.9363 498.5242 529.5834 582.0203 664.8418 716.0155 776.0196 817.8497 893.4580 913.7475 931.0496 987.0406 1007.2236 1102.4689 1103.9292 1110.8341 1144.4263 1171.8215 1250.0997 1289.0088 1331.7763 1344.8785 1363.2871 1393.9032 1403.7817 1437.5320 1459.7365 1492.6228 1523.5622 1548.0052 1782.5876 3052.5341 3081.4822 3092.3596 3133.4219 3145.8624 3172.8186 3274.1875 3878.1195 Zero-point correction (Hartree): 0.141642 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95628700 Electronic state : 2-A Cartesian coordinates (Angs): C -2.112616 -0.624938 0.522199 C -1.516281 0.472063 -0.338668 C -0.345105 1.235768 0.191443 O -0.524736 0.119311 -1.223203 C -0.088794 2.502790 -0.242435 C 0.532251 0.612387 1.253084 O 1.018259 -0.686298 0.927095 N 1.954348 -0.693736 -0.107782 O 2.195940 -1.785878 -0.501528 O 2.408844 0.361108 -0.441274 O -3.082827 -1.364682 -0.184845 H -1.336441 -1.332320 0.806585 H -2.535897 -0.176265 1.429246 H -2.300136 1.105111 -0.772889 H -3.823498 -0.794871 -0.405923 H -0.736638 2.978569 -0.963944 H 0.789229 3.037855 0.090384 H 1.361829 1.276427 1.485573 H -0.039456 0.424747 2.161747 Rotational constants (GHz): 1.6429400 0.8494900 0.6832300 Vibrational harmonic frequencies (cm-1): i566.5086 46.5401 83.2328 95.0692 114.9815 154.1539 172.8513 250.7346 261.6282 320.0197 365.3744 377.4041 470.4842 496.5933 541.8565 576.6031 665.2412 716.2844 816.0397 841.0220 886.4740 907.9636 917.2480 964.5817 1008.9316 1057.9082 1104.3487 1126.9745 1157.4421 1208.2833 1224.5906 1292.4639 1337.5449 1361.4017 1372.6144 1398.1242 1403.3744 1441.9499 1459.5733 1492.2231 1504.7619 1548.0795 1782.2131 3016.0368 3021.7578 3098.1320 3145.4285 3149.8407 3173.7095 3274.9591 3877.1703 Zero-point correction (Hartree): 0.141434 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96004602 Electronic state : 2-A Cartesian coordinates (Angs): C -2.148017 -0.552445 0.581135 C -1.543008 0.522738 -0.297307 C -0.339674 1.273148 0.175552 O -0.579782 0.090129 -1.186905 C -0.058737 2.507535 -0.331499 C 0.553079 0.681471 1.242378 O 1.004977 -0.641234 0.963566 N 1.906109 -0.716293 -0.097858 O 2.100395 -1.830028 -0.458353 O 2.382548 0.309502 -0.485564 O -3.001082 -1.371879 -0.187984 H -1.362517 -1.143242 1.056742 H -2.766181 -0.092298 1.352750 H -2.318955 1.147833 -0.748142 H -2.466890 -1.829436 -0.844044 H -0.711693 2.963149 -1.061376 H 0.839630 3.035870 -0.045270 H 1.402242 1.337289 1.421146 H 0.003290 0.548285 2.173569 Rotational constants (GHz): 1.6038900 0.8809900 0.6985800 Vibrational harmonic frequencies (cm-1): i543.7514 44.0748 84.1845 91.7691 114.9883 160.2019 170.2055 261.2234 313.4121 354.8587 379.2578 393.2450 471.4987 496.7568 549.1973 576.9145 666.3930 716.1535 816.7194 844.3418 894.7663 896.1747 918.0200 966.8596 1008.1670 1088.6231 1101.8764 1112.0566 1148.4664 1210.5736 1239.2120 1292.2849 1334.7551 1358.1544 1371.8931 1402.6732 1405.2600 1441.6659 1462.4388 1493.3287 1503.5756 1547.8748 1780.5514 3057.4596 3069.6507 3100.3109 3121.3434 3151.8189 3172.5490 3274.5031 3860.9094 Zero-point correction (Hartree): 0.141914 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95713525 Electronic state : 2-A Cartesian coordinates (Angs): C -2.098300 -0.619565 0.511765 C -1.510259 0.481418 -0.341339 C -0.341036 1.243400 0.192622 O -0.516288 0.128884 -1.227549 C -0.085533 2.511168 -0.238713 C 0.537416 0.620325 1.252803 O 1.012798 -0.684712 0.932499 N 1.943627 -0.706265 -0.106446 O 2.413155 0.340531 -0.442233 O 2.166734 -1.802915 -0.500629 O -3.144154 -1.199549 -0.242335 H -1.321619 -1.348678 0.748388 H -2.484299 -0.184409 1.441895 H -2.302397 1.100904 -0.771018 H -3.367355 -2.056629 0.124783 H -0.736172 2.988212 -0.956775 H 0.793035 3.045898 0.093349 H 1.373316 1.278711 1.478527 H -0.031588 0.441460 2.165109 Rotational constants (GHz): 1.6475300 0.8500900 0.6850200 Vibrational harmonic frequencies (cm-1): i566.0862 45.1735 83.9570 93.7025 113.9337 135.1074 156.3308 182.0615 260.1305 318.7409 367.1274 376.2327 464.2193 502.5042 535.9034 578.0668 665.2682 715.6106 815.8158 840.9481 888.8310 916.5912 919.4594 962.5711 1010.7702 1088.6366 1103.0904 1115.3152 1150.9235 1206.6489 1252.6517 1292.6042 1294.6350 1337.2443 1361.7594 1397.1272 1405.5228 1446.7010 1475.7600 1493.4194 1515.9683 1549.0395 1781.7269 3013.2961 3062.5355 3096.9584 3102.6954 3149.4138 3173.5981 3275.0979 3904.0077 Zero-point correction (Hartree): 0.141236 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -625.09309880 E(CCSD/Aug-CC-pVTZ) (Hartree): -624.98302380 T1 diagnostic: 0.025586 E(MP2/Aug-CC-pVTZ) (Hartree): -624.94579685 E(MP3/Aug-CC-pVTZ) (Hartree): -624.95566610 E(PMP2/Aug-CC-pVTZ) (Hartree): -624.96622837 E(PMP3/Aug-CC-pVTZ) (Hartree): -624.97103016 E(PUHF/Aug-CC-pVTZ) (Hartree): -622.74738984 E(UHF/Aug-CC-pVTZ) (Hartree): -622.72387239 E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96422051 Electronic state : 2-A Cartesian coordinates (Angs): C -0.690577 1.730882 -0.568514 C -1.770174 0.671502 -0.400649 C -1.414468 -0.759706 -0.124004 O -2.234870 0.501856 0.882345 C -2.315444 -1.748364 -0.416121 C -0.068720 -1.096639 0.443109 O 0.888461 -0.733505 -0.565160 N 2.116305 -0.315836 -0.074962 O 2.354902 -0.524338 1.077983 O 2.797409 0.186380 -0.910719 O 0.211507 1.767268 0.510563 H -0.114243 1.538567 -1.471962 H -1.198039 2.694356 -0.682225 H -2.547339 0.779345 -1.163213 H -0.306335 1.821726 1.320975 H -3.295264 -1.503301 -0.798718 H -2.079498 -2.787273 -0.237152 H 0.125657 -0.536504 1.349409 H 0.017957 -2.163397 0.644592 Rotational constants (GHz): 1.8735000 0.8462000 0.7002600 Vibrational harmonic frequencies (cm-1): i533.8857 53.6178 83.4303 103.7645 141.1603 180.0281 216.6803 254.3117 283.0371 314.8484 378.8186 408.4650 438.1643 486.5174 567.3667 642.9593 713.9475 735.4787 802.8843 818.9024 875.6034 913.4188 936.1914 970.8786 1001.0670 1038.6876 1079.3362 1111.9074 1152.8748 1204.4635 1260.1181 1266.9235 1315.6769 1345.1536 1368.0541 1400.5501 1422.1680 1431.0542 1454.6096 1496.6798 1504.5340 1539.9349 1770.0842 3039.1328 3058.2450 3107.7562 3133.2018 3176.2873 3200.5873 3278.3591 3839.8710 Zero-point correction (Hartree): 0.141970 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pmttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96024585 Electronic state : 2-A Cartesian coordinates (Angs): C -0.719921 1.763804 -0.513301 C -1.782981 0.694964 -0.337513 C -1.422910 -0.745410 -0.119783 O -2.272707 0.471253 0.921123 C -2.302191 -1.728338 -0.477846 C -0.090495 -1.078906 0.474525 O 0.870815 -0.763871 -0.554361 N 2.096428 -0.346531 -0.082569 O 2.359612 -0.566557 1.063070 O 2.764049 0.178775 -0.920467 O 0.239999 1.706490 0.519404 H -0.259395 1.625946 -1.496747 H -1.238878 2.726981 -0.502567 H -2.545919 0.825244 -1.113308 H 0.828819 2.460338 0.445197 H -3.268645 -1.478885 -0.890672 H -2.065540 -2.770581 -0.319852 H 0.102605 -0.471908 1.351106 H -0.011202 -2.136815 0.718188 Rotational constants (GHz): 1.8738000 0.8476300 0.6993300 Vibrational harmonic frequencies (cm-1): i546.3691 50.9778 72.6987 103.8363 136.0850 149.0883 203.2021 214.7373 259.5936 287.0571 325.5771 375.4274 411.6344 484.6239 575.2609 641.2508 694.7226 739.2469 807.5094 823.5084 877.2571 911.4180 948.2335 976.8753 1011.8211 1048.4270 1068.2908 1134.7647 1165.7890 1208.0196 1234.0485 1270.4318 1303.6379 1329.5053 1349.4682 1402.5002 1440.7258 1452.9112 1460.8331 1501.3554 1509.9152 1545.2597 1756.8018 3028.2240 3042.2061 3074.9177 3111.7308 3175.7174 3202.5519 3277.0860 3896.7421 Zero-point correction (Hartree): 0.141414 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96263005 Electronic state : 2-A Cartesian coordinates (Angs): C -2.886538 -0.321479 0.393163 C -1.957530 0.804531 -0.033179 C -0.501264 0.762490 0.314739 O -1.382235 0.656085 -1.271963 C 0.200237 1.937499 0.358465 C 0.138842 -0.555673 0.666434 O 1.531857 -0.412967 0.956266 N 2.352709 -0.345104 -0.167297 O 3.487002 -0.111784 0.108679 O 1.849082 -0.523600 -1.235426 O -2.441300 -1.580865 -0.043510 H -2.963212 -0.353183 1.480643 H -3.881242 -0.097464 -0.006028 H -2.416272 1.780585 0.152852 H -2.201372 -1.488130 -0.972985 H -0.286811 2.862562 0.088885 H 1.243434 1.970194 0.634597 H -0.268207 -0.947430 1.597134 H -0.013013 -1.290568 -0.114125 Rotational constants (GHz): 2.2720900 0.6674500 0.6189500 Vibrational harmonic frequencies (cm-1): i537.0906 42.0560 63.7561 73.3745 108.7502 160.2152 206.4829 267.5371 316.8817 351.6303 391.0817 401.2681 460.5982 477.9683 567.0101 657.7689 698.3884 739.9691 798.3467 820.8481 872.6399 913.0761 922.9448 937.7786 1005.0119 1018.7784 1094.8826 1111.3369 1146.2481 1207.7729 1262.7635 1296.2411 1315.2379 1354.6997 1373.6457 1398.7073 1428.5099 1431.9887 1436.6178 1460.8015 1510.6726 1533.1220 1770.3012 3035.3806 3053.4320 3107.9900 3120.6650 3182.1589 3202.0278 3282.8429 3821.8069 Zero-point correction (Hartree): 0.141734 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95567921 Electronic state : 2-A Cartesian coordinates (Angs): C 1.862985 -1.233049 0.256960 C 1.487229 0.146525 0.761554 C 0.709817 1.078066 -0.132010 O 0.308736 0.255102 1.451977 C 0.832378 2.425737 0.037790 C -0.254956 0.543030 -1.159381 O -1.608381 0.617961 -0.701440 N -2.073318 -0.516601 -0.032627 O -1.478383 -1.541972 -0.190687 O -3.061161 -0.304726 0.588496 O 2.964489 -1.170637 -0.625239 H 2.184577 -1.826289 1.112042 H 0.997752 -1.733594 -0.180350 H 2.347264 0.639065 1.226122 H 2.698591 -0.740801 -1.441657 H 1.479566 2.827293 0.803816 H 0.257536 3.119089 -0.560265 H -0.247735 1.194701 -2.031055 H -0.031450 -0.470933 -1.474602 Rotational constants (GHz): 1.7075000 0.8117800 0.6847200 Vibrational harmonic frequencies (cm-1): i537.9797 52.8983 67.2923 79.0267 105.3687 126.2800 229.0117 251.1621 272.9976 300.2581 341.5006 442.5728 483.6559 502.2804 521.7510 585.8544 673.5872 683.4443 782.0688 811.9753 897.1885 912.0025 933.0160 981.6647 1010.3195 1073.6436 1104.8165 1113.4217 1140.5490 1173.5426 1250.6966 1285.1223 1331.4167 1346.7801 1368.2520 1391.3908 1403.9374 1431.5318 1457.8217 1489.8147 1531.4524 1545.1698 1780.1237 3051.4931 3087.9227 3118.2584 3133.9044 3171.6510 3180.5821 3272.9040 3876.5073 Zero-point correction (Hartree): 0.141611 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95712522 Electronic state : 2-A Cartesian coordinates (Angs): C 1.854690 -1.228096 0.340668 C 1.521506 0.183087 0.791479 C 0.738902 1.052918 -0.145368 O 0.357079 0.345898 1.497162 C 0.835443 2.410957 -0.046339 C -0.186624 0.438939 -1.162629 O -1.557732 0.571869 -0.767692 N -2.067374 -0.486947 -0.018748 O -3.084768 -0.210616 0.527284 O -1.476788 -1.526840 -0.041423 O 2.642699 -1.221740 -0.834364 H 2.353710 -1.754206 1.158359 H 0.935837 -1.764121 0.116793 H 2.391403 0.697742 1.217317 H 3.532685 -0.928719 -0.626206 H 1.459513 2.864567 0.709753 H 0.258581 3.059599 -0.690450 H -0.132884 1.014366 -2.084519 H 0.045344 -0.596003 -1.384416 Rotational constants (GHz): 1.6866300 0.8325300 0.7086200 Vibrational harmonic frequencies (cm-1): i534.8995 46.3303 60.8789 70.8625 109.0245 127.0643 214.4724 227.8064 271.7224 286.8607 350.8642 441.8720 475.2759 512.8479 534.5590 580.1756 674.5644 684.4301 794.6966 812.6696 886.5202 914.5075 938.2139 982.4975 1017.8213 1056.8082 1072.6454 1119.4434 1142.3440 1191.4742 1234.6683 1279.8689 1328.4015 1364.7826 1371.3045 1386.1297 1402.0878 1430.5373 1454.5022 1490.5112 1535.2920 1544.0173 1775.6873 3019.4644 3064.7097 3124.6604 3159.8787 3172.4532 3201.7842 3273.5280 3885.6235 Zero-point correction (Hartree): 0.141472 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95780415 Electronic state : 2-A Cartesian coordinates (Angs): C 1.857626 -1.216466 0.367497 C 1.527975 0.196370 0.799275 C 0.747570 1.052579 -0.152472 O 0.359487 0.361438 1.499000 C 0.842322 2.410962 -0.070996 C -0.175083 0.422413 -1.161344 O -1.548333 0.563530 -0.773928 N -2.065359 -0.485075 -0.017633 O -3.078804 -0.196869 0.529719 O -1.485680 -1.531748 -0.036366 O 2.657025 -1.114918 -0.798451 H 2.396541 -1.710610 1.179946 H 0.931561 -1.765046 0.186780 H 2.397869 0.711256 1.216840 H 3.026416 -1.974552 -1.009597 H 1.467278 2.874893 0.677898 H 0.266520 3.050373 -0.725241 H -0.116822 0.979669 -2.094029 H 0.056130 -0.617064 -1.360714 Rotational constants (GHz): 1.6923900 0.8344900 0.7120000 Vibrational harmonic frequencies (cm-1): i529.2013 48.6175 60.0005 76.5964 106.3267 127.1212 224.6700 259.3216 270.6367 287.5859 349.1725 439.5382 484.0683 508.0977 531.7329 579.9987 674.6757 685.5092 796.2219 812.5686 888.6861 915.5812 939.3903 987.8236 1017.6203 1068.4134 1104.9673 1116.8437 1146.4786 1195.2702 1252.0530 1263.6247 1283.0424 1329.4194 1363.5322 1395.1840 1417.0852 1430.1241 1472.9559 1492.1834 1544.7256 1548.5567 1774.2225 3052.0693 3058.5163 3110.6117 3125.0399 3173.0389 3204.1675 3274.3539 3896.6646 Zero-point correction (Hartree): 0.141622 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95377065 Electronic state : 2-A Cartesian coordinates (Angs): C -2.004576 -0.777165 0.544678 C -1.560525 0.387371 -0.322311 C -0.484750 1.306550 0.178871 O -0.566569 0.154590 -1.236882 C -0.434155 2.597490 -0.256871 C 0.577054 0.791598 1.117423 O 1.808803 0.548744 0.431350 N 1.971258 -0.749652 -0.058435 O 1.279432 -1.610922 0.398637 O 2.841416 -0.825771 -0.860967 O -2.977839 -1.559481 -0.111164 H -1.159143 -1.436445 0.727969 H -2.377747 -0.395101 1.502364 H -2.426812 0.926994 -0.725787 H -3.781722 -1.046390 -0.222427 H -1.155930 2.967464 -0.970279 H 0.353000 3.264334 0.066354 H 0.833994 1.571597 1.831584 H 0.275330 -0.097249 1.660728 Rotational constants (GHz): 1.5697400 0.8449100 0.6536200 Vibrational harmonic frequencies (cm-1): i552.6422 45.7991 70.7804 94.1199 105.3579 153.5245 184.6379 248.4615 268.6700 281.4527 364.3727 400.9141 450.0302 499.0976 559.7883 583.7380 680.4733 689.4503 811.9553 839.3254 892.8062 911.5876 911.9196 959.9562 1013.9225 1061.2235 1076.9855 1125.7958 1153.3135 1206.5904 1224.3403 1290.1901 1331.6636 1366.6589 1376.4266 1395.0764 1410.0790 1432.1796 1457.3163 1496.4494 1509.7527 1546.0142 1780.7514 3014.3083 3024.4222 3118.8727 3152.7130 3171.5524 3188.1651 3272.6030 3879.4788 Zero-point correction (Hartree): 0.141440 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95740427 Electronic state : 2-A Cartesian coordinates (Angs): C -2.029441 -0.725691 0.623695 C -1.590038 0.420920 -0.263108 C -0.491128 1.349104 0.167807 O -0.617577 0.118931 -1.188826 C -0.445244 2.612942 -0.342298 C 0.605167 0.885442 1.094621 O 1.801468 0.568394 0.374670 N 1.907159 -0.756843 -0.047120 O 2.735768 -0.904224 -0.883090 O 1.214282 -1.572369 0.488289 O -2.821209 -1.621863 -0.126213 H -1.163618 -1.236155 1.046897 H -2.658335 -0.349138 1.430758 H -2.457178 0.943096 -0.678763 H -2.261816 -2.031223 -0.792972 H -1.187979 2.948392 -1.051238 H 0.353835 3.292136 -0.079472 H 0.908731 1.714718 1.730506 H 0.318493 0.048815 1.721178 Rotational constants (GHz): 1.5165800 0.8941600 0.6740800 Vibrational harmonic frequencies (cm-1): i532.2179 39.1878 72.1063 85.7608 112.1095 160.4686 181.3239 260.5101 274.4311 339.0846 374.9531 403.1258 457.4367 496.7188 564.7781 582.9914 681.5906 688.8085 812.9638 839.9865 900.1589 901.6128 914.7194 964.0377 1010.0366 1071.7314 1088.3525 1113.1020 1145.7972 1212.7349 1237.4528 1287.8348 1329.3671 1367.3768 1370.3610 1401.9698 1406.9244 1430.8450 1462.2741 1501.0892 1503.6167 1546.5166 1777.8794 3052.4416 3078.8042 3120.1170 3130.9390 3171.4325 3193.9043 3272.7316 3861.5779 Zero-point correction (Hartree): 0.141830 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95475972 Electronic state : 2-A Cartesian coordinates (Angs): C -1.992839 -0.770378 0.536649 C -1.558145 0.396071 -0.323549 C -0.484201 1.312881 0.181888 O -0.561270 0.163823 -1.239376 C -0.434704 2.605341 -0.248572 C 0.577882 0.795122 1.118229 O 1.807752 0.542179 0.429864 N 1.961662 -0.755229 -0.058361 O 2.823769 -0.837451 -0.868870 O 1.272476 -1.615389 0.407569 O -3.045329 -1.410505 -0.158477 H -1.146153 -1.442138 0.683750 H -2.338548 -0.397273 1.508312 H -2.431077 0.920947 -0.722479 H -3.151755 -2.303701 0.173219 H -1.159560 2.977466 -0.957614 H 0.352735 3.271446 0.075536 H 0.842836 1.575054 1.829375 H 0.272738 -0.090684 1.664894 Rotational constants (GHz): 1.5748100 0.8459100 0.6557600 Vibrational harmonic frequencies (cm-1): i551.6467 46.8156 71.1456 93.2899 109.3403 147.9299 167.7717 188.7394 256.4169 282.1664 365.2397 399.6256 449.6796 500.2185 557.7812 584.3332 681.4118 689.9407 812.1036 838.1963 895.3067 914.2566 924.7181 958.6876 1013.4429 1074.5090 1089.4983 1113.4852 1148.9702 1206.6951 1252.4788 1289.5617 1297.0870 1331.4025 1370.4573 1391.0677 1416.4489 1431.8364 1475.9230 1497.1242 1519.9031 1547.0965 1778.1996 3018.3605 3058.5866 3112.4998 3119.8137 3171.7506 3186.6512 3273.2354 3904.8610 Zero-point correction (Hartree): 0.141306 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96260859 Electronic state : 2-A Cartesian coordinates (Angs): C -2.551360 -0.664498 -0.015782 C -1.757829 0.529817 -0.513285 C -0.604842 1.081202 0.272689 O -0.694878 0.240461 -1.338198 C -0.258231 2.392351 0.106254 C 0.159436 0.227973 1.262560 O 0.911413 -0.832371 0.664020 N 1.984595 -0.409297 -0.105582 O 2.310087 0.740765 -0.019724 O 2.465421 -1.283309 -0.750702 O -1.748965 -1.749285 0.367850 H -3.149493 -0.369649 0.848171 H -3.242333 -0.948965 -0.817272 H -2.429524 1.308671 -0.888746 H -1.035814 -1.839916 -0.275682 H -0.805932 3.023322 -0.578715 H 0.591560 2.812721 0.624034 H 0.824364 0.861432 1.845332 H -0.512662 -0.313690 1.921365 Rotational constants (GHz): 1.7136900 0.9396300 0.7521600 Vibrational harmonic frequencies (cm-1): i536.7747 45.9288 80.1590 105.6024 123.0860 189.5647 211.9660 257.7235 287.2486 347.3463 394.7366 446.5657 472.1402 515.9324 573.5959 668.9963 709.0708 715.5072 797.5430 822.5632 898.7177 909.7180 922.3205 940.9880 1004.2967 1024.9412 1088.2671 1119.5335 1163.9371 1215.0627 1259.7252 1290.2138 1335.7758 1353.6029 1369.6175 1398.8440 1428.0338 1433.1962 1449.9604 1493.0403 1508.6070 1542.3374 1769.2915 3026.7227 3046.9482 3098.1741 3116.9154 3175.0564 3178.0161 3277.1191 3818.2710 Zero-point correction (Hartree): 0.142209 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96016135 Electronic state : 2-A Cartesian coordinates (Angs): C 1.996480 -1.074767 0.383898 C 1.467565 0.287173 0.795818 C 0.575666 0.993839 -0.170270 O 0.274120 0.309473 1.477316 C 0.451215 2.353025 -0.133236 C -0.137841 0.194609 -1.234978 O -0.946127 -0.866378 -0.727640 N -2.063893 -0.436064 -0.019345 O -2.353920 0.721966 -0.101238 O -2.607842 -1.315148 0.564404 O 2.895685 -0.960184 -0.703357 H 2.464028 -1.554904 1.247059 H 1.173644 -1.707327 0.059022 H 2.252683 0.923054 1.222015 H 3.720219 -0.572398 -0.401447 H 1.001947 2.935203 0.591068 H -0.230490 2.867199 -0.795384 H -0.736593 0.854793 -1.858216 H 0.587983 -0.334289 -1.851980 Rotational constants (GHz): 1.8006200 0.8273600 0.7220800 Vibrational harmonic frequencies (cm-1): i551.8448 56.5567 74.5063 86.2410 116.5045 137.3142 214.9335 233.3571 264.1323 343.3249 352.5446 405.3400 468.1773 505.3545 542.5328 573.8055 666.0487 720.0806 789.9716 821.0669 882.1873 917.4960 935.8733 987.8588 1014.3508 1058.8636 1098.0487 1116.9404 1145.8506 1189.4840 1235.0163 1288.7399 1333.1434 1361.3491 1373.0717 1386.3642 1401.0143 1436.4531 1458.9699 1494.7261 1526.7232 1544.2106 1777.1827 3023.3954 3065.3436 3102.1106 3150.1217 3156.0875 3173.4866 3275.0426 3884.8991 Zero-point correction (Hartree): 0.141625 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96054409 Electronic state : 2-A Cartesian coordinates (Angs): C 2.001297 -1.056381 0.404590 C 1.469590 0.303999 0.800688 C 0.575907 0.999077 -0.173317 O 0.273360 0.318482 1.479038 C 0.445173 2.357006 -0.143417 C -0.133012 0.191740 -1.234139 O -0.938281 -0.871678 -0.725229 N -2.059325 -0.444713 -0.020840 O -2.355859 0.711082 -0.107764 O -2.599719 -1.324824 0.565363 O 2.909860 -0.841477 -0.662638 H 2.498245 -1.500968 1.270566 H 1.172971 -1.704912 0.112810 H 2.253112 0.941103 1.219870 H 3.401457 -1.647304 -0.832430 H 0.995356 2.945474 0.576048 H -0.237978 2.864669 -0.809144 H -0.733421 0.846151 -1.861913 H 0.596922 -0.336547 -1.846523 Rotational constants (GHz): 1.8046000 0.8291800 0.7244100 Vibrational harmonic frequencies (cm-1): i548.2882 54.5747 79.0589 88.7322 118.2415 137.4593 222.2802 237.0471 266.3748 340.0275 351.4096 400.8054 473.3189 507.2228 536.2490 574.2429 665.6442 719.8496 791.5755 821.2246 884.9034 917.6949 936.1945 995.7710 1010.0135 1096.3718 1103.0511 1115.4852 1148.6959 1195.0938 1253.8453 1260.5155 1290.5307 1334.0842 1363.0903 1401.1995 1406.1723 1445.2234 1473.1556 1494.4717 1539.2228 1546.0555 1776.6144 3054.7358 3060.3445 3103.1593 3105.6569 3156.6262 3173.8943 3275.6421 3898.6972 Zero-point correction (Hartree): 0.141706 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptmpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95898640 Electronic state : 2-A Cartesian coordinates (Angs): C 2.489708 -1.034057 0.341095 C 2.172415 0.444106 0.198813 C 0.787948 0.831529 -0.199226 O 1.727942 1.098226 1.320569 C 0.564225 2.032987 -0.818752 C -0.293229 -0.174908 0.057221 O -1.548457 0.485986 -0.147684 N -2.647465 -0.329404 0.043907 O -2.443385 -1.463289 0.372581 O -3.680706 0.227444 -0.150065 O 2.480328 -1.682054 -0.914689 H 3.451502 -1.142833 0.849014 H 1.739454 -1.524263 0.958404 H 2.950296 0.970168 -0.367293 H 3.254239 -1.421724 -1.419548 H 1.391512 2.707291 -0.982820 H -0.426309 2.343558 -1.110505 H -0.202002 -1.013940 -0.634307 H -0.238619 -0.540863 1.079106 Rotational constants (GHz): 1.9327600 0.6044600 0.5191000 Vibrational harmonic frequencies (cm-1): i540.4586 45.0055 55.0293 81.9250 125.1189 143.2002 165.2518 232.1722 255.6109 276.4205 344.4102 376.9244 461.6148 475.2663 523.6295 569.3090 651.1305 742.1298 821.5831 841.0182 866.3464 945.5036 965.2836 996.9225 1027.7510 1064.1824 1097.5722 1121.8329 1142.2015 1187.2338 1237.1037 1287.6529 1298.8325 1360.9460 1372.8115 1385.9147 1402.7188 1442.7705 1455.6918 1507.4195 1526.0030 1531.4843 1763.8066 3025.4692 3063.3538 3087.7558 3138.2458 3159.8975 3186.2385 3292.3537 3883.7076 Zero-point correction (Hartree): 0.141273 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95940098 Electronic state : 2-A Cartesian coordinates (Angs): C 1.871178 -1.560465 -0.524362 C 2.160050 -0.178603 0.042436 C 1.205765 0.949745 -0.220316 O 1.622979 0.049619 1.286502 C 1.638877 2.241147 -0.090556 C -0.193855 0.678353 -0.711334 O -1.010089 0.362324 0.426834 N -2.308518 0.026174 0.089368 O -2.620685 0.108296 -1.065425 O -2.964032 -0.302655 1.026121 O 0.600397 -2.030504 -0.155853 H 1.922563 -1.537203 -1.614489 H 2.657311 -2.233945 -0.166948 H 3.212088 0.097775 -0.071358 H 0.434966 -1.735253 0.748833 H 2.645224 2.451393 0.240743 H 0.977044 3.073736 -0.280167 H -0.585555 1.573864 -1.191296 H -0.224673 -0.151275 -1.411522 Rotational constants (GHz): 1.7660000 0.7797500 0.6555100 Vibrational harmonic frequencies (cm-1): i564.6360 35.0849 58.4223 108.4374 141.7248 175.6484 192.4049 247.5571 266.0963 312.0141 400.4455 434.7431 461.1046 496.1799 566.1246 643.4947 709.1297 744.7246 819.7454 827.5050 882.9948 922.1733 953.0862 969.7585 1001.3796 1033.3720 1092.2172 1120.5275 1154.7994 1209.9005 1254.0607 1272.3083 1319.8943 1347.5968 1367.6516 1400.5946 1431.5524 1436.1596 1454.4393 1512.1845 1514.7608 1543.9372 1761.7171 3033.5936 3060.0862 3097.1779 3102.5351 3168.4751 3174.3160 3276.4803 3800.3244 Zero-point correction (Hartree): 0.141954 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95750880 Electronic state : 2-A Cartesian coordinates (Angs): C 2.759167 -0.878613 -0.387889 C 2.244580 0.504609 -0.049696 C 0.810439 0.899363 -0.234676 O 1.872845 0.767753 1.241283 C 0.525271 2.216801 -0.477269 C -0.256170 -0.154074 -0.152512 O -1.509885 0.539671 -0.021218 N -2.605772 -0.293149 0.035682 O -2.410575 -1.474026 -0.024836 O -3.636314 0.295440 0.139354 O 1.856314 -1.881323 0.018440 H 2.935462 -0.917026 -1.468480 H 3.722820 -0.985695 0.119247 H 2.933996 1.239012 -0.483508 H 2.300008 -2.731073 0.026140 H 1.328984 2.936972 -0.517266 H -0.488670 2.566463 -0.587834 H -0.276558 -0.765819 -1.053228 H -0.094441 -0.799433 0.703215 Rotational constants (GHz): 2.0072700 0.6446300 0.5233300 Vibrational harmonic frequencies (cm-1): i536.4665 50.0691 56.2502 89.7296 115.2087 137.6889 168.2407 206.8656 230.0441 279.8092 304.4254 363.2211 404.6359 476.2459 574.7579 634.6598 706.4891 756.4127 822.7921 834.3241 879.3405 915.3215 956.8561 974.6111 1014.5524 1029.8416 1087.4940 1141.5269 1165.9857 1197.6824 1246.9683 1284.3590 1307.5573 1314.1331 1364.0018 1402.0835 1445.6602 1450.2492 1460.8432 1493.1708 1510.7275 1533.1602 1757.4545 3017.6527 3033.3433 3070.5683 3109.8217 3187.0651 3193.4520 3292.2510 3905.3559 Zero-point correction (Hartree): 0.141144 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95749838 Electronic state : 2-A Cartesian coordinates (Angs): C 2.527437 -0.999489 0.355548 C 2.140005 0.463523 0.233645 C 0.754255 0.819166 -0.215165 O 1.631587 1.070090 1.353710 C 0.524819 2.017807 -0.831892 C -0.323834 -0.196421 0.023402 O -1.581413 0.469432 -0.134680 N -2.677707 -0.358627 0.033495 O -2.464377 -1.509531 0.290397 O -3.713831 0.206472 -0.106730 O 2.930865 -1.528516 -0.888706 H 3.391415 -1.064506 1.015587 H 1.724021 -1.583998 0.811147 H 2.919444 1.023417 -0.291839 H 2.180714 -1.559599 -1.487378 H 1.344447 2.705979 -0.975800 H -0.464194 2.315444 -1.142861 H -0.262196 -1.015002 -0.697050 H -0.248450 -0.602434 1.028564 Rotational constants (GHz): 1.9891100 0.5788800 0.5042300 Vibrational harmonic frequencies (cm-1): i543.9764 40.7766 57.0581 84.3215 115.5577 146.0467 165.2785 233.8191 263.4063 289.9602 344.1523 371.5687 464.0034 486.3939 503.7130 581.4348 649.7263 738.4258 820.4183 832.4707 880.6266 941.7053 962.8840 991.7578 1024.5274 1091.5271 1109.8658 1114.8760 1142.0357 1173.5413 1253.1598 1288.3442 1298.1974 1346.2063 1363.6541 1393.1846 1407.1908 1443.9858 1456.2166 1502.2665 1520.8002 1535.0376 1767.3090 3054.3421 3065.6446 3072.8140 3126.3382 3156.6410 3186.3949 3291.1849 3876.4510 Zero-point correction (Hartree): 0.141308 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95464955 Electronic state : 2-A Cartesian coordinates (Angs): C -1.612135 1.465412 0.423533 C -1.950369 -0.011948 0.481841 C -1.068242 -0.942639 -0.284762 O -1.344565 -0.736601 1.476674 C -1.533821 -2.170055 -0.669153 C 0.287055 -0.475723 -0.749311 O 1.132499 -0.285272 0.395834 N 2.408009 0.135896 0.066090 O 2.668483 0.262393 -1.098338 O 3.099566 0.319979 1.016221 O -1.871173 2.000136 -0.859729 H -2.167580 1.991989 1.203587 H -0.551617 1.603530 0.626659 H -3.022389 -0.201095 0.350411 H -2.818277 2.085120 -0.990267 H -2.530185 -2.485284 -0.396235 H -0.909709 -2.859964 -1.218034 H 0.730424 -1.224818 -1.401931 H 0.199866 0.463891 -1.295006 Rotational constants (GHz): 1.6242000 0.7076700 0.6288400 Vibrational harmonic frequencies (cm-1): i577.8604 39.1530 52.1386 95.5364 125.8390 152.1621 157.8490 226.1448 255.2145 264.1820 368.7224 388.5294 464.2911 490.6687 540.9258 569.8409 640.2713 740.5092 821.3971 826.0378 871.7493 947.5536 966.6438 986.7552 1023.6989 1060.3823 1093.8095 1120.2908 1145.5372 1187.0547 1232.4449 1270.6435 1321.7134 1358.6467 1373.0138 1384.1951 1400.6031 1445.7391 1459.7248 1516.5863 1529.2500 1544.2350 1759.7314 3024.6159 3065.0895 3093.6206 3140.9145 3149.0564 3176.7413 3278.3670 3885.5940 Zero-point correction (Hartree): 0.141323 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ppttpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95943132 Electronic state : 2-A Cartesian coordinates (Angs): C 2.493247 -1.024584 0.340472 C 2.179553 0.448995 0.187864 C 0.793378 0.833939 -0.210179 O 1.737116 1.103789 1.310781 C 0.569474 2.033114 -0.831978 C -0.286785 -0.171186 0.051450 O -1.544471 0.491135 -0.136320 N -2.640262 -0.327298 0.052139 O -2.433120 -1.466001 0.364004 O -3.676118 0.229974 -0.126419 O 2.467808 -1.584295 -0.958767 H 3.479161 -1.120468 0.802961 H 1.763486 -1.498400 1.001842 H 2.956712 0.963783 -0.383440 H 2.829649 -2.472314 -0.936430 H 1.397498 2.704653 -1.002921 H -0.421610 2.343665 -1.122104 H -0.202978 -1.004727 -0.647230 H -0.223005 -0.543580 1.070342 Rotational constants (GHz): 1.9408000 0.6074600 0.5217800 Vibrational harmonic frequencies (cm-1): i536.8071 45.8402 54.8920 81.5492 123.6341 144.5904 159.9511 245.5603 261.9888 277.3718 343.8279 375.6537 459.4201 484.6550 518.3331 569.9292 651.7089 742.4346 821.8262 840.5596 868.5050 947.6549 968.0451 1002.1598 1030.6089 1085.7032 1110.2219 1121.1694 1143.3242 1195.7287 1253.7092 1256.8351 1290.0517 1300.4659 1361.8343 1399.0355 1414.1203 1443.9470 1472.8820 1509.7586 1532.9070 1538.6441 1762.1681 3048.9048 3059.9112 3088.1420 3093.9477 3160.3528 3186.4681 3292.3127 3897.7718 Zero-point correction (Hartree): 0.141340 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95590627 Electronic state : 2-A Cartesian coordinates (Angs): C 2.420329 -0.973343 -0.369741 C 2.032508 0.460127 -0.058706 C 0.608455 0.880580 -0.236564 O 1.667922 0.759092 1.229497 C 0.305856 2.189706 -0.490051 C -0.429239 -0.200123 -0.159259 O -1.701785 0.439998 -0.006672 N -2.768013 -0.439553 0.042529 O -2.521411 -1.609759 -0.033599 O -3.817833 0.106686 0.156811 O 3.729766 -1.257141 0.067494 H 1.771020 -1.664179 0.165281 H 2.309553 -1.150324 -1.445955 H 2.750365 1.162311 -0.500863 H 4.356382 -0.720538 -0.424284 H 1.100132 2.919616 -0.537560 H -0.713820 2.523802 -0.598623 H -0.436616 -0.799051 -1.071405 H -0.241659 -0.847461 0.693393 Rotational constants (GHz): 2.2921700 0.5293900 0.4572600 Vibrational harmonic frequencies (cm-1): i559.0341 41.0165 62.6566 86.3483 98.0693 144.8893 175.5501 204.2187 249.2557 276.8047 321.1214 374.9152 409.8881 489.2212 552.5598 582.9482 651.8746 755.0851 820.9500 875.1578 879.5900 905.8996 960.1399 979.8961 1023.5694 1054.3757 1099.4463 1130.2619 1151.7689 1209.2677 1222.5811 1288.8389 1304.6021 1363.0405 1374.9158 1395.4573 1412.8077 1443.0040 1460.8973 1497.5754 1510.2839 1534.3312 1765.8931 3018.5141 3028.3021 3083.1249 3132.9909 3158.8474 3186.6158 3291.3323 3876.4973 Zero-point correction (Hartree): 0.141058 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95931470 Electronic state : 2-A Cartesian coordinates (Angs): C 2.447799 -0.951297 -0.477632 C 2.038537 0.468836 -0.144695 C 0.607869 0.885442 -0.256974 O 1.717378 0.697351 1.176144 C 0.299011 2.206804 -0.428833 C -0.431408 -0.194821 -0.200624 O -1.697360 0.441745 0.010773 N -2.764309 -0.437579 0.058233 O -3.808907 0.105929 0.221390 O -2.522636 -1.604623 -0.066382 O 3.716941 -1.219539 0.073996 H 1.705165 -1.664921 -0.110065 H 2.541722 -1.069842 -1.557109 H 2.744918 1.188192 -0.568484 H 3.663343 -1.097260 1.026844 H 1.093153 2.937605 -0.462346 H -0.722819 2.545984 -0.491739 H -0.462745 -0.753747 -1.137303 H -0.226745 -0.879657 0.617758 Rotational constants (GHz): 2.3055800 0.5308500 0.4593400 Vibrational harmonic frequencies (cm-1): i531.9076 42.2905 61.5326 86.0607 102.2072 142.8731 179.5532 213.2674 273.5389 319.5541 369.4336 398.8427 409.9047 492.9826 557.2805 584.9656 651.8041 755.5740 820.7686 879.3407 884.6922 898.8277 960.7478 980.3491 1023.9168 1082.2959 1105.3398 1113.5421 1143.6732 1210.5342 1242.1779 1286.9795 1301.0603 1357.5466 1368.8339 1403.8897 1409.9821 1443.4232 1462.4619 1501.6056 1507.4816 1534.4826 1766.0895 3050.6866 3061.8766 3083.9990 3119.8994 3159.9917 3187.4539 3292.5672 3856.4367 Zero-point correction (Hartree): 0.141576 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pptttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95636492 Electronic state : 2-A Cartesian coordinates (Angs): C 2.412381 -0.969575 -0.346436 C 2.032006 0.465086 -0.053454 C 0.608384 0.881342 -0.236630 O 1.665772 0.774660 1.234278 C 0.305487 2.187747 -0.501775 C -0.428281 -0.199402 -0.151407 O -1.704219 0.438343 -0.014687 N -2.766797 -0.443650 0.042573 O -3.819597 0.099683 0.143427 O -2.516082 -1.614508 -0.014385 O 3.778318 -1.096804 -0.011840 H 1.794857 -1.646253 0.249859 H 2.246040 -1.174911 -1.410475 H 2.759069 1.148737 -0.500570 H 4.042234 -2.016541 -0.077975 H 1.100480 2.916235 -0.557329 H -0.714203 2.521231 -0.612170 H -0.429462 -0.809794 -1.056044 H -0.244823 -0.835327 0.710558 Rotational constants (GHz): 2.3165400 0.5282300 0.4571600 Vibrational harmonic frequencies (cm-1): i560.1682 40.0247 63.5837 87.4816 97.4360 144.9860 175.5705 205.2419 224.3007 279.1637 320.3190 374.0062 409.0608 489.8742 548.0084 583.0955 652.7265 754.7545 821.1691 875.4287 879.2288 913.7930 961.2500 978.7149 1023.6032 1095.7377 1099.9114 1119.5777 1146.2242 1198.9192 1251.9468 1278.2066 1297.8312 1304.4878 1365.3755 1396.1690 1416.8673 1443.3336 1479.3398 1505.9573 1513.9597 1535.1812 1764.5419 3020.2516 3061.4785 3080.6097 3085.1582 3158.4277 3186.8534 3291.6254 3897.8383 Zero-point correction (Hartree): 0.141015 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmmtp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95924984 Electronic state : 2-A Cartesian coordinates (Angs): C -2.646352 -0.474384 0.600801 C -1.814073 0.597531 -0.072729 C -0.365059 0.737680 0.268908 O -1.218192 0.221340 -1.255282 C 0.271075 1.929131 0.062385 C 0.339566 -0.449950 0.867364 O 1.743496 -0.238611 1.008241 N 2.475849 -0.407204 -0.170181 O 1.903815 -0.853980 -1.116945 O 3.611632 -0.074303 -0.050663 O -3.827179 -0.691655 -0.137444 H -2.073270 -1.400931 0.698020 H -2.951347 -0.144741 1.594139 H -2.358012 1.545374 -0.119303 H -3.579971 -0.956479 -1.028896 H -0.265971 2.754630 -0.379836 H 1.314445 2.064875 0.306090 H 0.016475 -0.610519 1.895932 H 0.147175 -1.344156 0.281491 Rotational constants (GHz): 2.6888800 0.5592700 0.5474700 Vibrational harmonic frequencies (cm-1): i544.6957 41.7600 61.6200 77.1636 98.1424 144.3221 164.4290 285.8392 321.1054 342.2276 384.1213 393.6249 415.8965 493.9505 551.3630 585.6878 676.9897 709.6401 818.4748 843.8651 878.5558 898.7822 913.7217 968.4810 1015.5524 1086.5603 1104.7150 1112.4249 1136.4144 1207.5342 1241.8239 1296.8390 1317.4996 1359.5705 1374.9307 1403.1701 1408.0727 1428.0102 1459.8083 1482.4462 1501.9814 1534.4080 1777.0255 3050.7052 3061.0425 3101.2853 3119.2522 3168.0387 3181.6543 3283.3020 3854.4366 Zero-point correction (Hartree): 0.141561 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmppp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96010782 Electronic state : 2-A Cartesian coordinates (Angs): C -1.012446 1.769635 0.161483 C -1.712132 0.504123 -0.294736 C -1.034732 -0.813791 -0.086137 O -2.557433 -0.104269 0.596588 C -1.349948 -1.868664 -0.900950 C -0.050508 -0.994650 1.037440 O 1.052246 -0.077857 1.034503 N 1.939375 -0.237494 -0.016620 O 1.713864 -1.122426 -0.795642 O 2.837148 0.537214 0.006605 O 0.108692 2.044276 -0.653222 H -1.732937 2.591893 0.150779 H -0.652110 1.655738 1.181018 H -2.113727 0.614237 -1.309457 H -0.182082 2.384746 -1.502197 H -2.106795 -1.763532 -1.663989 H -0.863959 -2.826246 -0.786268 H -0.528281 -0.774838 1.988718 H 0.326734 -2.014964 1.044484 Rotational constants (GHz): 1.6610600 0.9641600 0.7509300 Vibrational harmonic frequencies (cm-1): i526.4983 31.6146 92.2238 104.0963 135.9980 146.2269 235.0604 256.1639 258.2566 317.9060 350.0571 402.3120 435.5477 485.1591 544.4987 564.7009 668.9576 730.6030 778.3107 819.0903 865.2008 925.6935 955.9599 985.5521 1009.5470 1068.1085 1095.2158 1121.8111 1143.2411 1186.3734 1239.7056 1293.9651 1328.7285 1352.6914 1375.0520 1384.7301 1394.6345 1435.9798 1464.8798 1481.1324 1519.5568 1533.3342 1769.4147 3019.7591 3060.8140 3114.7003 3151.0237 3171.7151 3177.4870 3279.8021 3886.8672 Zero-point correction (Hartree): 0.141587 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96086081 Electronic state : 2-A Cartesian coordinates (Angs): C 1.781639 -1.292664 -0.729341 C 1.785634 0.226407 -0.623236 C 0.659650 1.003983 -0.002276 O 2.407541 0.797373 0.454606 C 0.421602 2.287547 -0.405114 C -0.164501 0.377445 1.082920 O -1.026062 -0.662330 0.565863 N -2.160072 -0.217680 -0.099624 O -2.396523 0.955177 -0.072977 O -2.767369 -1.099749 -0.617329 O 1.446591 -1.987763 0.446013 H 1.135498 -1.572790 -1.566446 H 2.801698 -1.580224 -0.990694 H 2.085350 0.642185 -1.593323 H 0.505659 -2.178317 0.439041 H 1.039470 2.749305 -1.161469 H -0.370280 2.871524 0.040580 H 0.472666 -0.160204 1.777295 H -0.767129 1.114307 1.605270 Rotational constants (GHz): 1.6974300 0.8701400 0.6630600 Vibrational harmonic frequencies (cm-1): i537.0087 48.8158 67.0614 107.8032 112.7019 173.3758 197.2599 245.5257 294.4706 329.3878 368.3343 402.7277 448.1406 495.3660 571.7925 671.7457 690.9588 716.5663 803.9360 820.4831 887.5142 890.9217 924.1127 950.9849 991.6817 1003.2817 1066.6386 1134.2173 1165.0483 1203.3031 1269.9356 1292.8245 1333.6140 1352.5270 1387.7698 1401.9277 1410.9211 1433.3924 1455.1223 1483.4954 1491.7688 1542.8546 1766.8796 3016.9322 3049.5955 3100.4585 3134.8437 3175.7318 3197.0822 3278.2492 3882.3373 Zero-point correction (Hartree): 0.141799 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95717163 Electronic state : 2-A Cartesian coordinates (Angs): C -2.710950 -0.286892 -0.659545 C -1.845925 0.742549 0.044923 C -0.490068 0.326189 0.534801 O -1.019106 1.502261 -0.739280 C 0.088397 0.979140 1.586135 C 0.177861 -0.837291 -0.149224 O 1.511276 -1.050387 0.309681 N 2.460247 -0.186969 -0.247027 O 3.526700 -0.291756 0.269163 O 2.106811 0.518216 -1.141540 O -3.405231 -1.095548 0.265490 H -3.467381 0.242622 -1.237061 H -2.118281 -0.878667 -1.362319 H -2.428460 1.292737 0.790269 H -2.778695 -1.585906 0.803550 H -0.417981 1.817203 2.040977 H 1.060506 0.698632 1.964201 H -0.312599 -1.777553 0.106344 H 0.161658 -0.704730 -1.227427 Rotational constants (GHz): 2.4286500 0.5992100 0.5752400 Vibrational harmonic frequencies (cm-1): i558.2887 41.9564 64.2413 68.7143 90.1929 131.8796 201.0562 246.8357 292.6063 325.2155 360.1325 393.6514 465.1398 489.7949 503.3915 583.1801 664.4694 699.0087 804.8128 821.1226 875.2049 907.9841 923.7601 991.6240 1014.9620 1097.8317 1110.2068 1114.4770 1133.4458 1172.1803 1251.4735 1290.8996 1317.9347 1340.2159 1371.2868 1393.5797 1406.1222 1429.4314 1453.7119 1475.6352 1520.7082 1535.3784 1778.0534 3051.7702 3064.1604 3092.4044 3127.6257 3163.1550 3180.6325 3281.6474 3872.8405 Zero-point correction (Hartree): 0.141218 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95923785 Electronic state : 2-A Cartesian coordinates (Angs): C -2.695699 -0.315635 -0.635698 C -1.866793 0.770627 0.028244 C -0.504282 0.399787 0.512212 O -1.064052 1.523655 -0.788810 C 0.088540 1.114405 1.517140 C 0.137318 -0.815756 -0.097842 O 1.470438 -1.023839 0.367400 N 2.429395 -0.213207 -0.240021 O 2.083065 0.456628 -1.165275 O 3.500914 -0.314697 0.268383 O -3.052145 -1.327775 0.284949 H -3.574417 0.138987 -1.100241 H -2.119705 -0.792232 -1.426499 H -2.452675 1.339699 0.759995 H -3.710310 -0.991419 0.897611 H -0.409229 1.981182 1.925149 H 1.063574 0.852629 1.900449 H -0.384885 -1.715185 0.228445 H 0.121620 -0.753559 -1.182279 Rotational constants (GHz): 2.3103300 0.6274300 0.5919900 Vibrational harmonic frequencies (cm-1): i553.5236 46.0467 61.4594 68.2976 87.3992 138.5643 206.2691 230.8959 286.0416 326.6515 361.0470 398.3777 468.2469 475.9332 525.2983 574.9743 668.2537 704.7281 811.5007 823.2816 862.9665 911.9410 929.1781 995.0830 1016.5556 1059.7231 1102.9545 1120.6611 1132.2894 1186.3960 1232.1476 1294.2011 1315.4630 1369.2239 1371.4049 1385.0251 1400.3102 1428.5333 1451.5125 1483.6330 1523.6585 1532.2352 1772.7394 3022.4216 3063.3014 3104.1402 3138.6043 3167.9068 3181.1719 3282.3313 3883.4005 Zero-point correction (Hartree): 0.141211 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmtpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95943385 Electronic state : 2-A Cartesian coordinates (Angs): C -2.695768 -0.304996 -0.625097 C -1.866916 0.780798 0.030136 C -0.505651 0.408293 0.518976 O -1.061754 1.518744 -0.799135 C 0.089782 1.133462 1.513649 C 0.131435 -0.816017 -0.076517 O 1.468291 -1.018299 0.381391 N 2.423460 -0.220203 -0.247478 O 2.072205 0.430847 -1.184212 O 3.498227 -0.312064 0.256216 O -3.022378 -1.242353 0.384348 H -3.590059 0.153405 -1.054718 H -2.128647 -0.765121 -1.438336 H -2.454136 1.352515 0.753999 H -3.721604 -1.821467 0.075241 H -0.406805 2.004585 1.913507 H 1.064530 0.873450 1.898949 H -0.389099 -1.708850 0.269572 H 0.107585 -0.771317 -1.161617 Rotational constants (GHz): 2.3124500 0.6301900 0.5954900 Vibrational harmonic frequencies (cm-1): i549.8684 45.1051 61.4618 69.7524 86.0628 139.1704 211.8685 268.5932 286.3585 325.4242 359.6022 398.0104 467.5924 483.1560 518.9471 575.7048 669.1446 704.3609 811.0084 822.8884 864.9727 913.3851 930.1744 999.0485 1019.1144 1093.7990 1109.2570 1119.5836 1134.3983 1191.1354 1252.8668 1257.5818 1296.6448 1314.6205 1369.6483 1397.9835 1411.9299 1428.6727 1469.2571 1484.5945 1533.4952 1535.8257 1772.2624 3049.1539 3057.5007 3091.1145 3105.7014 3168.1755 3181.6849 3283.0116 3897.9448 Zero-point correction (Hartree): 0.141335 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95575225 Electronic state : 2-A Cartesian coordinates (Angs): C 2.622892 -0.611606 -0.439790 C 1.807296 0.565081 0.062450 C 0.368828 0.659128 -0.338148 O 1.171942 0.431693 1.268963 C -0.256102 1.872684 -0.390305 C -0.328822 -0.619891 -0.717136 O -1.722702 -0.433790 -0.956199 N -2.502968 -0.353409 0.200697 O -3.629475 -0.049057 -0.031688 O -1.973741 -0.596135 1.241626 O 3.877991 -0.679220 0.197303 H 2.116716 -1.545708 -0.201213 H 2.729824 -0.537471 -1.528618 H 2.359886 1.505256 -0.060537 H 4.389471 0.105209 -0.016255 H 0.277856 2.765168 -0.100785 H -1.290796 1.965360 -0.685615 H 0.031927 -0.985479 -1.678673 H -0.170777 -1.378782 0.044345 Rotational constants (GHz): 2.7450800 0.5505700 0.5405200 Vibrational harmonic frequencies (cm-1): i571.6454 43.0741 61.7867 78.0153 100.4404 135.9926 170.0705 278.1232 291.0489 326.6881 344.4329 395.3866 412.9922 489.1598 548.2089 587.5723 676.6372 709.7943 818.3317 843.5793 871.4900 905.1333 914.1226 969.6771 1018.2762 1054.2106 1102.8945 1129.9841 1145.2040 1207.0151 1222.2965 1301.0607 1319.4246 1367.0807 1378.2695 1394.7788 1411.7338 1429.1116 1457.7708 1482.7033 1499.7322 1537.2643 1776.9767 3016.5113 3024.1313 3098.9380 3131.1160 3163.9503 3179.4901 3280.5262 3875.4894 Zero-point correction (Hartree): 0.141196 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptmttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95605817 Electronic state : 2-A Cartesian coordinates (Angs): C 2.615388 -0.619595 -0.407740 C 1.805706 0.570385 0.058816 C 0.369473 0.652428 -0.349238 O 1.166138 0.464278 1.268473 C -0.255466 1.863929 -0.431715 C -0.326611 -0.634784 -0.700656 O -1.720488 -0.456417 -0.947863 N -2.504412 -0.353734 0.204252 O -3.629701 -0.051639 -0.037423 O -1.979982 -0.579555 1.251489 O 3.893314 -0.489698 0.178126 H 2.126267 -1.544316 -0.089566 H 2.680066 -0.604574 -1.502333 H 2.370813 1.495661 -0.085240 H 4.413110 -1.275183 -0.002804 H 0.279258 2.762770 -0.164228 H -1.290078 1.949487 -0.729536 H 0.036735 -1.021231 -1.653183 H -0.170486 -1.376412 0.077916 Rotational constants (GHz): 2.7711800 0.5496800 0.5404800 Vibrational harmonic frequencies (cm-1): i573.3868 42.4787 62.5504 77.7438 101.5717 136.5868 170.8562 222.0722 292.3808 324.5744 342.3963 395.2898 412.2330 490.0167 545.2104 587.8321 677.4827 709.6139 818.5343 841.2726 873.3280 912.5605 917.5405 967.3348 1018.0973 1096.1449 1103.0308 1119.8414 1140.1624 1197.3845 1252.8734 1285.5596 1300.2613 1321.6658 1373.9516 1395.6044 1415.1673 1428.5858 1476.9028 1483.3725 1513.0192 1538.1325 1776.3753 3017.3157 3059.1534 3078.9797 3098.3204 3163.6255 3179.6215 3280.8411 3897.6351 Zero-point correction (Hartree): 0.141094 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpmpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96067610 Electronic state : 2-A Cartesian coordinates (Angs): C 0.373541 -1.209258 -1.005381 C -0.725002 -1.246615 0.052323 C -1.407704 0.049225 0.374989 O -1.979525 -1.531039 -0.421786 C -1.965287 0.212985 1.607870 C -1.506038 1.145733 -0.663518 O -0.686254 2.246733 -0.336110 N 1.993364 0.018497 0.226611 O 2.041137 -0.958715 0.914707 O 2.537880 1.068897 0.358999 O 1.198414 -0.034043 -0.908624 H 0.999027 -2.097478 -0.964147 H -0.067361 -1.114152 -1.993881 H -0.429911 -1.817909 0.933894 H 0.234373 2.013747 -0.492878 H -1.896490 -0.559238 2.360373 H -2.491778 1.125017 1.852682 H -1.284684 0.750678 -1.655522 H -2.527001 1.522782 -0.681985 Rotational constants (GHz): 1.5620400 0.9264700 0.7609000 Vibrational harmonic frequencies (cm-1): i468.7445 28.1923 63.8899 81.9498 101.2276 159.9628 198.7879 255.5213 311.9622 344.5787 396.9458 421.2089 446.7726 514.5556 552.8542 596.7053 662.5360 717.6774 798.3016 823.3808 901.1277 923.2337 940.5982 969.5218 999.3618 1040.8647 1102.0267 1128.2037 1143.0933 1211.4907 1234.0992 1288.9662 1317.7401 1361.6538 1368.4409 1387.5678 1413.9396 1420.1684 1438.9394 1492.1593 1518.8942 1540.2431 1767.0146 3083.8517 3088.2416 3121.0177 3135.3823 3168.9474 3180.7558 3270.6678 3850.4448 Zero-point correction (Hartree): 0.141897 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96374872 Electronic state : 2-A Cartesian coordinates (Angs): C 2.464381 -0.782460 -0.752847 C 1.864299 0.602623 -0.564685 C 0.471541 0.743411 -0.044912 O 2.081862 1.161862 0.677018 C -0.210170 1.910382 -0.270537 C -0.160039 -0.414395 0.693378 O -1.544842 -0.177860 0.965360 N -2.381278 -0.358101 -0.128966 O -1.889241 -0.748465 -1.148482 O -3.515465 -0.088078 0.106706 O 2.439953 -1.532538 0.436621 H 1.904350 -1.334007 -1.509116 H 3.489429 -0.658247 -1.116094 H 2.086954 1.255333 -1.413169 H 2.736516 -0.946946 1.142977 H 0.274036 2.718888 -0.797192 H -1.211698 2.068670 0.100407 H -0.043561 -1.348042 0.152748 H 0.274712 -0.525674 1.682041 Rotational constants (GHz): 2.2199100 0.6664000 0.6034800 Vibrational harmonic frequencies (cm-1): i520.9091 35.9994 68.3619 85.2803 130.1099 164.2306 205.2465 280.7632 317.2032 339.4219 383.8932 427.7784 446.1289 465.9771 567.9943 664.2864 694.8048 743.1734 798.6349 821.6942 872.7330 922.9619 924.6314 936.8750 1004.0427 1018.0819 1083.0176 1114.2414 1148.4929 1206.0606 1261.5602 1295.5935 1305.9266 1353.7972 1379.0543 1397.7262 1427.8070 1434.1442 1437.6210 1469.2119 1514.1118 1531.4532 1766.1101 3040.6930 3063.2964 3109.0519 3138.4933 3182.2800 3190.7939 3283.2993 3823.4404 Zero-point correction (Hartree): 0.141879 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95891856 Electronic state : 2-A Cartesian coordinates (Angs): C 1.840172 -1.312763 -0.562860 C 1.806225 0.208272 -0.534731 C 0.617275 1.022309 -0.112587 O 2.319519 0.862977 0.556647 C 0.360364 2.211736 -0.724199 C -0.226431 0.601186 1.066167 O -1.634726 0.626381 0.748530 N -2.052556 -0.353254 -0.117946 O -1.245691 -1.180279 -0.462407 O -3.194497 -0.260438 -0.429296 O 1.345896 -1.981685 0.570608 H 1.327946 -1.634740 -1.473755 H 2.893153 -1.584928 -0.661155 H 2.206634 0.564665 -1.492598 H 0.417524 -2.174261 0.418844 H 0.970486 2.556335 -1.546026 H -0.458661 2.838875 -0.398745 H 0.070268 -0.361361 1.462035 H -0.169090 1.348100 1.853627 Rotational constants (GHz): 1.7084100 0.8807100 0.6852100 Vibrational harmonic frequencies (cm-1): i533.1429 71.6465 74.8443 88.3231 144.6394 167.2511 214.5519 253.4958 278.2343 323.6744 361.9098 412.8106 465.1291 488.4750 590.3979 663.6075 692.7587 743.3713 799.9817 824.3096 888.6953 901.7004 936.1097 953.6694 994.4624 1010.6277 1058.5917 1140.7487 1170.2548 1208.1190 1274.2594 1278.6575 1328.4638 1352.1112 1388.0093 1413.2745 1416.0078 1427.6195 1454.6289 1489.7498 1509.6619 1542.6076 1755.1651 3014.2966 3054.5276 3100.4703 3136.7076 3168.6413 3217.9503 3269.4653 3882.5648 Zero-point correction (Hartree): 0.142151 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptmt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95851283 Electronic state : 2-A Cartesian coordinates (Angs): C -2.694156 -0.610584 0.644357 C -1.955430 0.688075 0.397166 C -0.493101 0.721459 0.084019 O -1.960914 1.194500 -0.877096 C 0.212415 1.857666 0.377820 C 0.155779 -0.481018 -0.553146 O 1.515802 -0.225494 -0.923513 N 2.431645 -0.342321 0.109727 O 2.026799 -0.684439 1.184084 O 3.542682 -0.074095 -0.223871 O -2.325312 -1.597885 -0.293750 H -2.480806 -0.937004 1.667880 H -3.761318 -0.382251 0.574241 H -2.238682 1.404032 1.177679 H -3.026901 -2.245912 -0.371166 H -0.292014 2.700043 0.826793 H 1.255858 1.969266 0.125079 H 0.110060 -1.349589 0.095684 H -0.333208 -0.716621 -1.492405 Rotational constants (GHz): 2.2321200 0.6502600 0.5857200 Vibrational harmonic frequencies (cm-1): i534.2678 47.4867 66.6120 82.3303 110.4193 121.8773 182.6369 199.4012 271.4247 304.6295 340.9453 388.4749 431.5889 475.0903 560.7563 655.4081 695.9353 741.8541 800.5178 821.8111 866.5429 915.3469 928.9484 940.5892 1007.5245 1023.1550 1087.0877 1136.0842 1159.4922 1196.7898 1249.0073 1301.8136 1312.6071 1317.4086 1375.1355 1401.8299 1433.7261 1445.9304 1456.8479 1473.2716 1509.5973 1538.1599 1760.1685 3022.6236 3037.0674 3076.0204 3144.0234 3183.7223 3199.4019 3282.6282 3909.6369 Zero-point correction (Hartree): 0.141227 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96233074 Electronic state : 2-A Cartesian coordinates (Angs): C 1.863696 1.244099 -0.400062 C 1.858100 -0.142116 0.218184 C 0.612148 -0.982430 0.240352 O 2.236941 -1.191473 -0.584016 C 0.384193 -1.837345 1.275360 C -0.331880 -0.966480 -0.936041 O -1.704818 -0.851820 -0.516057 N -2.053827 0.390431 -0.036652 O -3.158657 0.443149 0.392239 O -1.230025 1.265578 -0.111725 O 1.466478 2.216616 0.534704 H 2.894438 1.467567 -0.676859 H 1.264538 1.280965 -1.312000 H 2.346993 -0.111638 1.196922 H 0.511971 2.170264 0.638047 H 1.068048 -1.886401 2.109739 H -0.482701 -2.484009 1.284792 H -0.093167 -0.190366 -1.654044 H -0.330223 -1.930180 -1.437960 Rotational constants (GHz): 1.6139200 0.8762400 0.6651700 Vibrational harmonic frequencies (cm-1): i519.1434 53.1236 72.3093 94.0944 119.1677 152.8846 241.3241 254.7287 291.0931 363.0321 399.9150 420.3385 451.0996 490.6190 511.6121 592.8280 666.8464 707.4453 791.0831 823.6054 902.4397 932.9818 947.9438 986.0863 1000.3036 1060.5004 1099.7290 1126.4143 1153.2176 1179.1066 1260.4101 1276.3547 1319.5822 1355.2284 1361.2106 1396.1569 1406.2332 1431.3937 1457.8048 1485.5397 1515.6283 1542.3291 1761.8556 3053.5402 3074.0031 3118.0925 3137.6416 3170.4109 3197.4053 3272.3852 3872.0708 Zero-point correction (Hartree): 0.142046 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95921630 Electronic state : 2-A Cartesian coordinates (Angs): C 2.589845 0.734710 -0.350852 C 2.010813 -0.506653 0.305177 C 0.537885 -0.712244 0.218127 O 1.924140 -1.628249 -0.485642 C -0.099904 -1.513230 1.127919 C -0.193127 0.018957 -0.877085 O -1.582520 -0.307369 -0.926777 N -2.368751 0.366949 0.001963 O -3.508753 0.028123 -0.029642 O -1.834701 1.177232 0.701309 O 2.152788 1.917189 0.285750 H 3.680279 0.657145 -0.361325 H 2.257847 0.790713 -1.386336 H 2.424973 -0.675659 1.305920 H 2.515077 1.962701 1.173858 H 0.472093 -2.008188 1.898231 H -1.159030 -1.714522 1.070897 H -0.065684 1.094475 -0.765778 H 0.174987 -0.299960 -1.848911 Rotational constants (GHz): 2.0067400 0.6866100 0.5933300 Vibrational harmonic frequencies (cm-1): i536.6562 34.0590 63.6019 87.7733 105.5042 138.5917 213.5102 256.5946 276.7765 321.7889 353.2579 414.5219 461.0344 470.3282 529.0953 559.7714 672.8947 709.6568 811.1398 821.3389 857.1803 919.6258 927.4258 995.1365 1020.6912 1058.2040 1092.6616 1126.3182 1136.1114 1192.3806 1231.4297 1293.5582 1315.3521 1368.9076 1377.3601 1389.6960 1402.1042 1429.5123 1452.0766 1486.3221 1523.9050 1534.8367 1767.4613 3028.6001 3060.3728 3109.4074 3133.1907 3166.9078 3182.8143 3282.8238 3880.6748 Zero-point correction (Hartree): 0.141347 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptptpt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95922511 Electronic state : 2-A Cartesian coordinates (Angs): C -2.603411 0.711329 0.349558 C -2.013306 -0.522615 -0.299815 C -0.535672 -0.705412 -0.225210 O -1.904625 -1.632887 0.504614 C 0.103734 -1.502928 -1.135554 C 0.194550 0.039265 0.860249 O 1.581634 -0.294647 0.924856 N 2.383277 0.371576 0.003422 O 3.518946 0.018801 0.044233 O 1.865588 1.190397 -0.697842 O -2.194843 1.822347 -0.423531 H -3.691388 0.606780 0.366222 H -2.256759 0.784971 1.384371 H -2.435146 -0.697453 -1.292931 H -2.699583 2.597988 -0.171512 H -0.468202 -2.005962 -1.900535 H 1.165756 -1.690808 -1.086804 H 0.074733 1.113385 0.727991 H -0.181331 -0.259843 1.835238 Rotational constants (GHz): 2.0294600 0.6795600 0.5898600 Vibrational harmonic frequencies (cm-1): i533.2440 32.8527 61.4237 84.2578 96.1495 136.8384 215.8629 248.9551 275.6000 320.8387 351.0856 412.2639 460.1976 481.0799 518.4504 558.9216 674.0160 707.7285 810.6540 820.8672 859.0146 920.2588 927.9614 998.2296 1022.5022 1084.7213 1109.6240 1122.9136 1137.5359 1192.9696 1253.2060 1256.5791 1296.8503 1314.7234 1374.8989 1398.3708 1414.0619 1428.8813 1471.6554 1484.0861 1535.6482 1536.8206 1767.4537 3045.1201 3062.8152 3087.8453 3109.6708 3166.7410 3182.9785 3282.9246 3897.8575 Zero-point correction (Hartree): 0.141276 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95720602 Electronic state : 2-A Cartesian coordinates (Angs): C 1.860610 -1.102026 0.042273 C 1.635803 0.341815 -0.362624 C 0.301926 0.994265 -0.168893 O 1.955208 1.314624 0.554815 C -0.117311 1.968680 -1.022433 C -0.540230 0.636736 1.033000 O -1.922935 0.473452 0.680751 N -2.187255 -0.666491 -0.058590 O -3.319718 -0.747308 -0.408997 O -1.275397 -1.421933 -0.252944 O 3.236759 -1.418548 -0.004775 H 1.555580 -1.262236 1.073761 H 1.269888 -1.757002 -0.602797 H 2.046898 0.525079 -1.363391 H 3.529357 -1.436725 -0.918999 H 0.489686 2.259009 -1.867068 H -1.059546 2.476537 -0.869519 H -0.180397 -0.246718 1.547821 H -0.576815 1.468371 1.731590 Rotational constants (GHz): 1.8875100 0.7065100 0.5817500 Vibrational harmonic frequencies (cm-1): i536.9826 23.2701 70.0159 81.7523 89.8850 136.5581 178.2785 235.0084 260.3203 310.9863 340.2986 373.3655 459.3762 493.4885 527.7606 591.0508 665.3410 721.8462 821.3496 858.2782 896.4720 902.3255 929.5439 974.8572 996.2064 1055.6128 1073.4884 1118.0560 1160.7144 1210.7888 1222.8314 1286.2262 1321.5075 1362.5696 1374.1946 1393.5484 1406.1267 1433.8245 1463.0362 1490.0328 1499.2602 1542.2478 1764.3291 3019.7322 3067.4166 3133.7218 3148.7517 3173.1962 3197.1316 3274.5342 3882.0620 Zero-point correction (Hartree): 0.141275 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96027495 Electronic state : 2-A Cartesian coordinates (Angs): C 1.786110 -1.158595 -0.080084 C 1.592697 0.301767 -0.430502 C 0.304501 1.017513 -0.166818 O 2.004350 1.200795 0.533674 C -0.068084 2.058461 -0.960853 C -0.536229 0.663425 1.035809 O -1.917541 0.485807 0.681777 N -2.169215 -0.660375 -0.053262 O -3.302053 -0.758975 -0.396928 O -1.246458 -1.401708 -0.250692 O 3.168982 -1.445899 -0.060496 H 1.324635 -1.401759 0.878533 H 1.338739 -1.787725 -0.846824 H 1.994922 0.510255 -1.426349 H 3.584053 -0.890057 0.605655 H 0.534936 2.349374 -1.808230 H -0.973070 2.615708 -0.760394 H -0.168630 -0.210523 1.560496 H -0.583286 1.501762 1.725948 Rotational constants (GHz): 1.8783200 0.7224900 0.5890500 Vibrational harmonic frequencies (cm-1): i501.0938 54.3855 71.9758 91.3916 103.0519 138.1338 182.8765 254.2515 298.4434 344.5823 361.1847 381.5056 467.9672 491.8465 534.6644 589.2985 664.8186 722.8244 821.2454 860.5005 895.3738 908.0161 928.7265 978.0598 996.5446 1064.8679 1089.4497 1106.8932 1152.7492 1215.5081 1235.6788 1279.4055 1323.0424 1360.6268 1364.5683 1393.9471 1404.5185 1430.8968 1463.9135 1495.0407 1498.8368 1543.8982 1765.2953 3055.8448 3079.0304 3134.2309 3144.5360 3171.8531 3199.6115 3273.7413 3860.1088 Zero-point correction (Hartree): 0.141815 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptpttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95758183 Electronic state : 2-A Cartesian coordinates (Angs): C 1.832464 -1.102827 0.013795 C 1.636789 0.347418 -0.361102 C 0.309337 1.012269 -0.170125 O 1.957023 1.295847 0.584108 C -0.088058 2.001818 -1.016811 C -0.547427 0.662940 1.023651 O -1.925324 0.485746 0.655722 N -2.177918 -0.673756 -0.054654 O -1.263836 -1.435575 -0.211810 O -3.304583 -0.765238 -0.421172 O 3.217292 -1.354090 -0.137421 H 1.515435 -1.277846 1.044118 H 1.235880 -1.728123 -0.654919 H 2.070375 0.536848 -1.347496 H 3.403037 -2.263622 0.103257 H 0.527149 2.287416 -1.857064 H -1.021551 2.525458 -0.862970 H -0.187695 -0.210427 1.555154 H -0.600404 1.503362 1.710637 Rotational constants (GHz): 1.8704300 0.7141900 0.5836000 Vibrational harmonic frequencies (cm-1): i538.9428 31.8927 70.9188 86.3319 96.6656 136.9630 178.9487 222.1104 259.0152 312.0502 337.5646 377.4367 461.0860 500.0104 519.9753 590.3987 666.4484 720.6927 821.6312 855.5129 898.8340 908.1841 930.9999 975.3545 996.2104 1069.4916 1101.3348 1114.7344 1153.2602 1198.1615 1254.3498 1275.7006 1294.3402 1324.0832 1365.7860 1391.1163 1415.8081 1429.9589 1484.3909 1493.7599 1507.3585 1542.2438 1763.2634 3052.9439 3059.8976 3102.3769 3134.6999 3172.6145 3197.6155 3274.4211 3899.6003 Zero-point correction (Hartree): 0.141311 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96183654 Electronic state : 2-A Cartesian coordinates (Angs): C 2.629007 -0.922654 -0.603459 C 2.240438 0.488707 -0.194275 C 0.806572 0.913824 -0.175306 O 2.015824 0.675014 1.150920 C 0.516301 2.251187 -0.274138 C -0.261039 -0.143766 -0.108236 O -1.520170 0.544510 -0.053333 N -2.615013 -0.295414 0.013417 O -2.407757 -1.474775 0.020583 O -3.649766 0.291337 0.054738 O 1.964572 -1.905362 0.149170 H 2.385039 -1.087166 -1.653649 H 3.714910 -1.011351 -0.494284 H 2.901491 1.226042 -0.659670 H 2.047178 -1.656939 1.076861 H 1.324987 2.965409 -0.318919 H -0.498250 2.615128 -0.271568 H -0.236007 -0.785824 -0.988187 H -0.143547 -0.766980 0.771363 Rotational constants (GHz): 2.0277000 0.6412700 0.5215300 Vibrational harmonic frequencies (cm-1): i529.4498 41.4766 59.3891 102.6661 115.0922 149.4133 193.8838 223.3458 277.4444 304.4207 364.6347 412.5351 452.1691 469.3993 565.9934 641.3977 721.1407 752.9111 821.5151 830.2760 874.7850 923.4921 948.4759 968.2257 1005.0953 1023.7586 1089.2804 1115.2808 1153.0437 1206.4358 1262.1001 1279.9187 1299.0506 1353.5827 1370.1868 1400.5448 1427.4147 1436.3048 1447.1235 1486.2046 1510.1473 1528.6574 1762.9286 3035.6412 3054.5174 3106.3289 3109.1729 3184.3448 3188.9424 3296.0376 3828.5829 Zero-point correction (Hartree): 0.141644 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttmp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95814542 Electronic state : 2-A Cartesian coordinates (Angs): C -1.568149 1.692784 -0.411411 C -2.083020 0.267017 -0.293012 C -1.173805 -0.923106 -0.175015 O -2.410473 -0.201868 0.951440 C -1.595376 -2.135132 -0.640668 C 0.161441 -0.804559 0.495336 O 1.033173 -0.170203 -0.473130 N 2.352718 -0.072589 -0.061390 O 2.648781 -0.593253 0.974039 O 3.033432 0.538819 -0.824516 O -0.526423 2.040252 0.468019 H -1.291756 1.866251 -1.454896 H -2.415104 2.341956 -0.181118 H -2.860500 0.113819 -1.051763 H 0.308778 1.926029 0.009991 H -2.567644 -2.241793 -1.099088 H -0.982294 -3.018532 -0.532985 H 0.103587 -0.185743 1.385524 H 0.561436 -1.785868 0.735874 Rotational constants (GHz): 1.7901900 0.7544600 0.6162500 Vibrational harmonic frequencies (cm-1): i545.8468 39.3535 52.1802 67.7122 144.9337 174.5635 190.6713 222.4344 250.6923 309.4503 328.6391 369.6360 427.5439 470.8997 581.6575 637.0398 712.6857 741.9547 817.9964 822.6188 889.5332 891.6236 945.2197 975.6128 1000.5676 1023.6738 1059.7809 1135.5992 1163.1891 1205.2415 1270.2161 1271.5995 1330.7877 1347.3125 1391.7384 1400.6194 1416.7195 1443.0970 1460.5739 1490.9945 1505.7120 1545.6886 1762.2693 3019.0070 3055.3739 3102.8068 3121.5364 3174.5821 3189.2251 3275.7257 3892.4482 Zero-point correction (Hartree): 0.141521 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96266655 Electronic state : 2-A Cartesian coordinates (Angs): C -1.231841 1.607631 0.533720 C -1.985544 0.362742 0.098212 C -1.208760 -0.865281 -0.281341 O -2.345260 -0.519108 1.086820 C -1.746770 -1.785704 -1.133970 C 0.160760 -1.060235 0.292680 O 1.001903 -0.117837 -0.412556 N 2.319797 -0.094913 0.020790 O 2.975258 0.728708 -0.532962 O 2.631126 -0.880240 0.867872 O -0.737106 2.323878 -0.570238 H -1.936226 2.260157 1.049348 H -0.446755 1.345581 1.248403 H -2.772729 0.609151 -0.619829 H 0.018279 1.849475 -0.930934 H -2.739119 -1.644201 -1.536154 H -1.209639 -2.685064 -1.398772 H 0.182747 -0.840984 1.356623 H 0.530420 -2.067852 0.118495 Rotational constants (GHz): 1.6542100 0.7712800 0.6220600 Vibrational harmonic frequencies (cm-1): i544.6693 48.0187 57.6741 94.6863 130.7459 159.7601 184.6271 246.9545 264.4377 362.2779 404.3387 423.1342 428.6325 486.5811 531.3562 581.1618 644.0773 740.5754 804.9432 819.2593 886.6496 937.8044 975.7709 986.1688 1022.0075 1063.2827 1103.0441 1126.7603 1142.8840 1182.4331 1249.4425 1254.9080 1317.1291 1341.5387 1359.6758 1394.7068 1412.1283 1439.4394 1457.9700 1509.1084 1522.3291 1547.3007 1769.0567 3055.4691 3064.9718 3115.9542 3119.7263 3173.3545 3176.8137 3276.1684 3850.3122 Zero-point correction (Hartree): 0.141810 TS.isoprene5NO3-4-OH-3-oxy.epoxy.ptttpp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95723036 Electronic state : 2-A Cartesian coordinates (Angs): C -1.440864 1.505398 0.554851 C -2.007563 0.176128 0.088733 C -1.081739 -0.939736 -0.289292 O -2.280600 -0.747555 1.066010 C -1.492672 -1.904821 -1.162903 C 0.283675 -0.994196 0.325352 O 1.084496 -0.074552 -0.442640 N 2.385390 0.042092 0.010948 O 2.690742 -0.598236 0.978851 O 3.046507 0.783829 -0.641615 O -1.100802 2.335229 -0.531247 H -2.181193 1.971640 1.211798 H -0.535624 1.355906 1.140163 H -2.811701 0.325193 -0.641651 H -1.899174 2.691877 -0.926758 H -2.482431 -1.870916 -1.594130 H -0.849241 -2.733139 -1.422506 H 0.261882 -0.689747 1.367803 H 0.711984 -1.991815 0.253342 Rotational constants (GHz): 1.6064500 0.7384000 0.6027800 Vibrational harmonic frequencies (cm-1): i524.6883 43.2804 47.9527 80.0277 113.2892 152.8932 166.9238 228.9759 249.6703 270.6787 362.1568 412.8792 429.1277 486.4335 530.6400 577.1563 643.5647 739.8483 808.6308 821.0036 887.1658 948.3285 977.4402 986.5813 1028.0696 1069.6837 1078.7916 1131.1770 1144.8832 1182.3265 1244.6767 1256.0765 1323.3959 1342.1606 1377.2216 1383.6540 1399.8337 1443.2969 1462.2409 1509.6248 1525.4411 1547.3336 1760.9326 3025.6708 3052.7277 3111.5092 3139.7246 3172.3967 3175.1662 3275.6949 3887.0396 Zero-point correction (Hartree): 0.141281 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttm ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95752863 Electronic state : 2-A Cartesian coordinates (Angs): C 1.403896 -1.370719 -0.142475 C 1.857211 0.075582 -0.208830 C 0.831439 1.167836 -0.191587 O 2.134251 0.702205 0.980617 C 1.103430 2.381811 -0.752544 C -0.492004 0.902431 0.459059 O -1.209046 0.063405 -0.471702 N -2.457433 -0.331312 -0.023806 O -2.809386 0.071057 1.048639 O -3.028832 -1.037257 -0.792053 O 2.495259 -2.224902 0.122677 H 0.707442 -1.505050 0.683508 H 0.894132 -1.637112 -1.072706 H 2.624105 0.215238 -0.980076 H 3.072110 -2.255735 -0.644186 H 2.063465 2.573476 -1.208731 H 0.381436 3.185068 -0.721507 H -0.372107 0.383165 1.405901 H -1.050354 1.822429 0.617283 Rotational constants (GHz): 1.5901200 0.6904200 0.5489100 Vibrational harmonic frequencies (cm-1): i556.4539 46.6937 54.7110 114.9414 118.6627 160.9836 174.8499 202.8630 248.4804 265.1235 344.9071 384.6438 433.6785 504.9623 521.2599 583.9184 647.5507 748.4673 820.8182 878.0045 884.5455 907.1688 955.1611 983.5502 1023.1388 1058.2202 1072.8951 1122.6682 1156.8085 1206.6476 1226.1538 1255.9769 1328.7158 1341.9787 1380.1947 1398.2538 1407.9531 1446.0955 1461.6520 1498.9340 1520.0620 1547.8104 1763.2710 3026.6098 3056.7028 3111.9702 3136.2883 3172.8975 3176.0696 3276.9141 3880.8557 Zero-point correction (Hartree): 0.141341 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttp ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.96067071 Electronic state : 2-A Cartesian coordinates (Angs): C 1.398972 -1.382345 -0.238939 C 1.839510 0.066106 -0.289048 C 0.828992 1.165172 -0.180914 O 2.165444 0.623226 0.929588 C 1.109367 2.405960 -0.676490 C -0.484846 0.883740 0.481508 O -1.224423 0.093923 -0.473068 N -2.463090 -0.322113 -0.015795 O -2.785603 0.021522 1.086205 O -3.056234 -0.983167 -0.806415 O 2.516089 -2.203975 0.019641 H 0.626805 -1.519591 0.522596 H 0.993531 -1.685921 -1.202758 H 2.586197 0.226010 -1.071513 H 2.883495 -1.957352 0.873577 H 2.063230 2.608346 -1.140880 H 0.399794 3.215940 -0.587444 H -0.354108 0.322540 1.402502 H -1.031473 1.800797 0.690171 Rotational constants (GHz): 1.6118300 0.6874500 0.5497500 Vibrational harmonic frequencies (cm-1): i533.2637 44.8729 51.3293 106.2555 118.1108 158.5917 175.3591 210.8742 263.1249 336.9997 371.6416 386.6675 435.9087 505.6335 526.0905 583.1052 647.4524 748.4511 820.2136 881.9917 890.8046 898.0632 954.5470 984.5001 1022.6232 1072.0856 1090.2136 1111.3781 1145.1431 1208.3153 1239.8427 1254.6981 1324.9526 1340.7284 1368.9505 1400.3912 1405.0772 1446.4609 1462.8058 1496.6852 1518.8572 1547.7846 1764.1057 3057.1627 3067.6024 3111.7751 3134.6102 3172.5683 3176.3007 3277.9990 3861.0138 Zero-point correction (Hartree): 0.141658 TS.isoprene5NO3-4-OH-3-oxy.epoxy.pttttt ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -625.95816413 Electronic state : 2-A Cartesian coordinates (Angs): C -1.387078 1.368106 -0.143113 C -1.858718 -0.066755 -0.203560 C -0.842754 -1.166886 -0.196446 O -2.127505 -0.690376 0.991639 C -1.133062 -2.376817 -0.757459 C 0.488140 -0.920831 0.446497 O 1.205310 -0.069635 -0.474208 N 2.451407 0.321726 -0.021380 O 3.018394 1.046286 -0.776277 O 2.808372 -0.099244 1.042445 O -2.549383 2.154229 0.025586 H -0.697555 1.496093 0.696001 H -0.865761 1.615113 -1.072459 H -2.636457 -0.185519 -0.962764 H -2.302638 3.078658 0.092267 H -2.098531 -2.555249 -1.207362 H -0.421073 -3.189138 -0.731848 H 0.379171 -0.416380 1.402499 H 1.042329 -1.846636 0.584331 Rotational constants (GHz): 1.5973000 0.6924900 0.5499600 Vibrational harmonic frequencies (cm-1): i559.4947 45.7229 53.6186 116.8453 119.4592 161.4209 182.3345 206.2589 240.9539 267.6066 344.7347 384.0542 435.9941 508.5665 511.8617 584.3376 647.8835 748.2992 821.4385 877.0914 885.2651 910.7795 956.7203 985.8076 1023.3194 1069.9155 1103.7544 1118.6666 1146.1988 1199.6816 1254.0536 1257.0294 1291.2557 1329.8445 1342.4719 1398.4539 1410.9969 1450.7044 1481.8815 1510.2782 1519.1354 1548.2128 1761.1279 3039.6482 3065.8821 3088.8048 3112.8007 3173.3224 3176.2826 3277.2423 3897.7611 Zero-point correction (Hartree): 0.141351 ################################################################################# CHOOCH2O2 1,5-H-shift ################################################################################# Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ------------------------------------------------------- CHOOCH2O2.pmm 2.551e+39 0.00 0.00 2.551e+39 34.7 CHOOCH2O2.cpm 2.422e+39 0.37 0.37 1.289e+39 17.5 CHOOCH2O2.pmp 3.442e+39 0.64 0.64 1.160e+39 15.8 CHOOCH2O2.cpt 3.431e+39 0.64 0.64 1.157e+39 15.7 CHOOCH2O2.ctp 3.465e+39 0.96 0.96 6.833e+38 9.29 CHOOCH2O2.ptt 8.341e+39 1.94 1.94 3.171e+38 4.31 CHOOCH2O2.ctt 4.768e+39 1.97 1.97 1.705e+38 2.32 CHOOCH2O2.ttp 1.984e+39 2.72 2.72 1.997e+37 0.272 CHOOCH2O2.lpt 3.942e+39 4.23 4.23 3.100e+36 0.0422 CHOOCH2O2.ltm 3.286e+39 4.16 4.16 2.939e+36 0.04 Total 7.354e+39 100 CHOOCH2O2.cpm ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77787927 Electronic state : 2-A Cartesian coordinates (Angs): C -1.505620 -0.020206 -0.388957 O -0.452394 0.825408 -0.507545 O -1.751420 -0.694620 0.557269 C 0.508631 0.800251 0.505390 O 1.679919 0.128388 0.026503 O 1.412945 -1.111380 -0.262339 H -2.106297 0.041233 -1.300719 H 0.833750 1.816028 0.704876 H 0.142084 0.280098 1.386136 Rotational constants (GHz): 7.3461000 2.7460500 2.3533700 Vibrational harmonic frequencies (cm-1): 71.3800 105.0674 235.7039 333.4687 395.7935 629.1508 773.8318 966.0425 1021.6083 1063.3416 1165.4919 1186.4842 1265.0490 1324.0874 1410.3360 1435.7973 1499.8118 1873.2079 3114.4231 3127.8329 3204.1310 Zero-point correction (Hartree): 0.059693 CHOOCH2O2.cpt ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77738227 Electronic state : 2-A Cartesian coordinates (Angs): C -1.727169 0.027842 -0.217916 O -0.757253 0.969455 -0.119303 O -1.649607 -1.078046 0.208982 C 0.421686 0.571702 0.506968 O 1.212696 -0.098386 -0.495480 O 2.346475 -0.465986 0.014643 H -2.586771 0.454446 -0.741990 H 0.955478 1.462979 0.819784 H 0.245707 -0.130985 1.317155 Rotational constants (GHz): 9.1963100 2.2828900 1.9935100 Vibrational harmonic frequencies (cm-1): 56.3591 101.8195 215.4758 337.7926 414.8143 532.4423 774.4557 1021.5756 1055.3507 1065.9602 1129.7772 1213.4439 1293.6403 1299.6761 1407.9929 1434.2964 1503.7708 1874.5521 3113.8722 3124.0558 3201.8952 Zero-point correction (Hartree): 0.059627 CHOOCH2O2.ctp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77690237 Electronic state : 2-A Cartesian coordinates (Angs): C -1.709405 0.499493 -0.043079 O -0.400824 0.598337 -0.306924 O -2.252481 -0.499686 0.320543 C 0.331332 -0.593002 -0.101932 O 1.675509 -0.296862 -0.428716 O 2.251167 0.370267 0.532491 H -2.196119 1.464214 -0.212403 H 0.267902 -0.910773 0.935819 H 0.009684 -1.368826 -0.792509 Rotational constants (GHz): 13.4076400 1.9190800 1.8285900 Vibrational harmonic frequencies (cm-1): 45.4456 113.7096 235.5745 326.3340 391.1447 578.1739 810.0442 1027.5894 1036.0485 1062.7813 1159.9089 1227.7442 1258.8694 1308.9435 1406.4810 1430.6918 1505.8862 1846.9836 3111.7263 3114.1795 3186.2342 Zero-point correction (Hartree): 0.059653 CHOOCH2O2.ctt ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77503505 Point group : CS Electronic state : 2-A" Cartesian coordinates (Angs): C 0.833055 -1.710449 0.000000 O -0.261232 -0.936074 0.000000 O 1.951518 -1.296207 0.000000 C 0.000000 0.444123 0.000000 O -1.306967 1.022562 0.000000 O -1.207701 2.316553 0.000000 H 0.540344 -2.763880 0.000000 H 0.528191 0.753579 0.899700 H 0.528191 0.753579 -0.899700 Rotational constants (GHz): 15.6648400 1.7885300 1.6220600 Vibrational harmonic frequencies (cm-1): 59.3443 ( A") 74.1262 ( A") 182.2053 ( A') 333.1402 ( A") 364.0421 ( A') 508.0549 ( A') 803.3248 ( A') 1056.2746 ( A') 1061.8260 ( A") 1109.9834 ( A") 1115.5770 ( A') 1247.5838 ( A') 1251.0207 ( A") 1304.9012 ( A') 1408.2695 ( A') 1425.1680 ( A') 1524.3366 ( A') 1852.7307 ( A') 3102.4448 ( A') 3115.9379 ( A') 3171.8728 ( A") Zero-point correction (Hartree): 0.059397 CHOOCH2O2.lpt ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77113265 Electronic state : 2-A Cartesian coordinates (Angs): C -1.521889 -0.244187 0.275375 O -0.673227 0.662165 -0.283653 O -2.625028 -0.393219 -0.120221 C 0.608832 0.705609 0.231389 O 1.346576 -0.382565 -0.370599 O 2.555511 -0.408374 0.099348 H -1.071470 -0.792965 1.116633 H 1.073034 1.639625 -0.068040 H 0.646120 0.560753 1.311821 Rotational constants (GHz): 15.2450600 1.7172600 1.6264300 Vibrational harmonic frequencies (cm-1): 63.4355 103.7880 150.4222 357.0465 387.9574 477.5512 713.0345 1021.9876 1044.9785 1048.1315 1159.5785 1217.5743 1287.1117 1301.3415 1419.0678 1435.8492 1523.6548 1918.7843 3030.3844 3092.1785 3186.6484 Zero-point correction (Hartree): 0.059097 CHOOCH2O2.ltm ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77144808 Electronic state : 2-A Cartesian coordinates (Angs): C 1.501213 0.037426 0.289842 O 0.499052 0.264648 -0.598655 O 2.493024 -0.529545 -0.014764 C -0.643044 0.888521 -0.106211 O -1.466921 -0.048661 0.593487 O -2.129020 -0.802343 -0.239415 H 1.290728 0.440093 1.292798 H -0.410285 1.654935 0.633217 H -1.198541 1.276501 -0.953024 Rotational constants (GHz): 10.9178800 1.9286400 1.8340000 Vibrational harmonic frequencies (cm-1): 65.6843 130.5314 147.0841 325.9158 442.2380 580.0253 693.6697 967.5467 1049.6268 1058.4207 1155.3851 1210.8774 1248.8022 1338.3759 1422.0790 1439.5956 1506.9320 1915.6049 3029.8523 3100.6295 3196.9141 Zero-point correction (Hartree): 0.059291 CHOOCH2O2.pmm ~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.27259844 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.21691767 T1 diagnostic: 0.023582 E(MP2/Aug-CC-pVTZ) (Hartree): -378.19557179 E(MP3/Aug-CC-pVTZ) (Hartree): -378.20080585 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.19855056 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.20256808 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.96132789 E(UHF/Aug-CC-pVTZ) (Hartree): -376.95645436 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77859943 Electronic state : 2-A Cartesian coordinates (Angs): C 1.586317 0.257140 -0.378596 O 0.469059 0.928672 -0.020064 O 1.871322 -0.839104 -0.016048 C -0.415303 0.243967 0.825802 O -1.226067 -0.651356 0.065185 O -2.148098 -0.000200 -0.586406 H 2.184696 0.885237 -1.044558 H 0.116735 -0.383407 1.535185 H -1.057240 0.987432 1.284799 Rotational constants (GHz): 9.0630100 2.3378900 2.1887500 Vibrational harmonic frequencies (cm-1): 62.1815 110.6979 244.9077 311.9574 462.2712 610.0271 784.9076 976.7513 1010.7154 1064.6042 1155.4485 1212.8775 1247.6882 1338.6408 1409.1717 1437.8937 1487.2595 1869.0707 3113.9689 3133.2970 3212.8033 Zero-point correction (Hartree): 0.059818 CHOOCH2O2.pmp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77738232 Electronic state : 2-A Cartesian coordinates (Angs): C -1.726824 -0.027637 -0.218131 O -0.757432 -0.969547 -0.119323 O -1.649176 1.078069 0.209339 C 0.421616 -0.572046 0.506911 O 1.212320 0.098710 -0.495334 O 2.346317 0.465903 0.014521 H -2.586302 -0.453564 -0.742950 H 0.245808 0.130086 1.317626 H 0.955513 -1.463495 0.819022 Rotational constants (GHz): 9.1945700 2.2835100 1.9939300 Vibrational harmonic frequencies (cm-1): 56.2127 101.7255 215.3503 337.7972 414.7548 532.4497 774.5461 1021.5844 1055.4259 1066.0337 1129.7457 1213.6949 1293.7015 1299.7654 1408.0127 1434.3088 1503.8040 1874.3788 3113.8403 3124.0910 3201.9483 Zero-point correction (Hartree): 0.059627 CHOOCH2O2.ptt ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77503278 Electronic state : 2-A Cartesian coordinates (Angs): C -1.871205 0.341883 -0.001579 O -0.598814 0.764777 0.001676 O -2.200023 -0.804436 -0.001377 C 0.357995 -0.263437 0.004234 O 1.597333 0.447585 -0.001524 O 2.581077 -0.398876 -0.002038 H -2.545923 1.201938 -0.004276 H 0.296186 -0.868330 0.906623 H 0.292425 -0.876693 -0.892169 Rotational constants (GHz): 15.6664000 1.7894500 1.6228300 Vibrational harmonic frequencies (cm-1): 32.7342 72.1496 182.1016 331.2653 364.3542 508.2953 803.3490 1056.8045 1064.0359 1106.4574 1116.8091 1247.0918 1249.1597 1305.0811 1408.7135 1424.1912 1522.6982 1853.2163 3102.6318 3122.8177 3172.1845 Zero-point correction (Hartree): 0.059337 CHOOCH2O2.ttp ~~~~~~~~~~~~~ E(UM062X/Aug-CC-pVTZ) (Hartree): -378.77399753 Electronic state : 2-A Cartesian coordinates (Angs): C 1.322396 -0.130473 0.293981 O 0.473459 0.751693 -0.307888 O 2.362252 -0.415159 -0.190197 C -0.771700 0.930547 0.266237 O -1.721422 0.003784 -0.289159 O -1.407151 -1.212561 0.043266 H 0.941312 -0.509770 1.251715 H -0.758367 0.775239 1.345735 H -1.144226 1.912037 -0.006935 Rotational constants (GHz): 8.5626900 2.3887200 1.9956800 Vibrational harmonic frequencies (cm-1): 83.5406 132.2306 216.0821 364.3227 410.4439 570.6710 713.6036 943.8645 1041.9485 1066.4850 1167.3339 1194.3788 1273.8403 1328.3247 1421.7274 1440.5414 1513.2660 1912.7865 3059.6229 3093.5639 3193.2783 Zero-point correction (Hartree): 0.059556 Population analysis at 298K (%) Total partition function, Relative energy (kcal/mol), Boltzmann-weighted Q(T) Compound Qtot Erel Erel2 n*Q*MB % ---------------------------------------------------------------- TS.CHOOCH2O2.OCOCH2OOH 4.574e+38 0.00 0.00 4.574e+38 100 Total 4.574e+38 100 TS.CHOOCH2O2.OCOCH2OOH ~~~~~~~~~~~~~~~~~~~~~~ E(CCSD(T)/Aug-CC-pVTZ) (Hartree): -378.23121325 E(CCSD/Aug-CC-pVTZ) (Hartree): -378.16891272 T1 diagnostic: 0.026511 E(MP2/Aug-CC-pVTZ) (Hartree): -378.15196505 E(MP3/Aug-CC-pVTZ) (Hartree): -378.15070820 E(PMP2/Aug-CC-pVTZ) (Hartree): -378.15946906 E(PMP3/Aug-CC-pVTZ) (Hartree): -378.15526976 E(PUHF/Aug-CC-pVTZ) (Hartree): -376.89131910 E(UHF/Aug-CC-pVTZ) (Hartree): -376.88075686 E(UM062X/Aug-CC-pVTZ) (Hartree): -378.73656739 Electronic state : 2-A Cartesian coordinates (Angs): H -0.203736 -1.083569 0.120966 O 1.040377 -1.286779 0.228866 O 1.495354 -0.162322 -0.450980 C 0.967025 0.936317 0.199982 O -0.457311 0.998437 -0.004766 C -1.104883 -0.164040 0.012825 H 1.160615 0.888775 1.270321 H 1.375018 1.824178 -0.270722 O -2.266513 -0.332217 -0.072796 Rotational constants (GHz): 7.5448300 2.9012400 2.2118700 Vibrational harmonic frequencies (cm-1): i1890.2026 155.8378 315.6604 377.4017 440.3195 529.5330 558.5906 749.0770 996.8564 1016.7933 1043.6290 1093.3286 1160.8348 1196.6541 1307.9838 1435.6925 1504.5287 1699.4156 1941.5016 3108.5983 3200.4363 Zero-point correction (Hartree): 0.054295