Supplementary Material (ESI) for PCCP This journal is © The Owner Societies 2004 ************************************************************************ !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! C2H3N1O1 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ************************************************************************ CH2CHNO; oncc cis b3lyp/6-311++G** 6 0 1.317902 0.661276 0.000000 6 0 0.000000 0.860689 0.000000 7 0 -0.986967 -0.209128 0.000000 8 0 -0.533058 -1.331645 0.000000 1 0 1.719685 -0.346148 0.000000 1 0 2.011337 1.493000 0.000000 1 0 -0.465206 1.838420 0.000000 Rotational constants (GHZ): 23.7325509 6.8705244 5.3280616 Frequencies -- -113.0118 343.7593 605.2336 Frequencies -- 686.3869 857.4496 995.9177 Frequencies -- 1015.3299 1092.9290 1312.3852 Frequencies -- 1397.3220 1553.1354 1690.1066 Frequencies -- 3146.6327 3203.6446 3242.9483 b3lyp/6-31g* 6 0 1.318976 0.651105 0.000000 6 0 0.000000 0.863437 0.000000 7 0 -0.993736 -0.200960 0.000000 8 0 -0.529066 -1.329163 0.000000 1 0 1.701136 -0.365964 0.000000 1 0 2.030148 1.470679 0.000000 1 0 -0.456460 1.848053 0.000000 Rotational constants (GHZ): 23.3621620 6.9127572 5.3343479 Frequencies -- 27.1078 346.7657 608.7180 Frequencies -- 684.4431 868.1238 992.6994 Frequencies -- 1024.4633 1097.5687 1322.8785 Frequencies -- 1413.4793 1573.8012 1712.7376 Frequencies -- 3180.5401 3227.3381 3273.9097 ************************************************************************ CH2CHNO; oncc trans b3lyp/6-311++G** 6 0 1.207561 1.219198 0.000000 6 0 0.000000 0.650401 0.000000 7 0 -0.047572 -0.775545 0.000000 8 0 -1.173709 -1.232444 0.000000 1 0 2.095526 0.596867 0.000000 1 0 1.332340 2.294742 0.000000 1 0 -0.950560 1.179165 0.000000 Rotational constants (GHZ): 53.5436069 5.0761983 4.6366235 Frequencies -- 179.8306 353.3507 615.2972 Frequencies -- 680.6605 891.4476 999.2905 Frequencies -- 1011.4188 1143.4654 1284.7861 Frequencies -- 1413.6470 1580.2223 1672.2690 Frequencies -- 3140.6980 3155.9007 3246.5978 b3lyp/6-31g* 6 0 1.205965 1.225649 0.000000 6 0 0.000000 0.646678 0.000000 7 0 -0.039838 -0.781430 0.000000 8 0 -1.178784 -1.230728 0.000000 1 0 2.099488 0.607676 0.000000 1 0 1.329236 2.303731 0.000000 1 0 -0.955371 1.170466 0.000000 Rotational constants (GHZ): 53.0128148 5.0617877 4.6206018 Frequencies -- 184.5120 347.1441 613.9184 Frequencies -- 680.8673 899.6804 1000.0682 Frequencies -- 1013.1840 1156.2875 1295.8070 Frequencies -- 1432.6805 1601.3260 1697.7600 Frequencies -- 3172.9519 3188.3036 3275.6483 ************************************************************************ CH2CHNO; CCNO Ring b3lyp/6-311++G** 6 0 0.000000 0.981295 0.000000 6 0 0.971740 -0.145064 0.000000 7 0 0.049662 -1.043852 0.000000 8 0 -1.013388 -0.074892 0.000000 1 0 -0.056052 1.595970 0.900558 1 0 -0.056052 1.595970 -0.900558 1 0 2.041132 -0.303223 0.000000 Rotational constants (GHZ): 15.9873623 14.1050996 7.8754708 Frequencies -- 426.3343 775.8845 838.7004 Frequencies -- 925.1560 977.0341 1006.1585 Frequencies -- 1027.4241 1107.2025 1221.4355 Frequencies -- 1309.3469 1469.9918 1623.2121 Frequencies -- 3063.0199 3121.5715 3225.7988 b3lyp/6-31g* 6 0 0.000000 0.981007 0.000000 6 0 0.973101 -0.144796 0.000000 7 0 0.048991 -1.048126 0.000000 8 0 -1.014623 -0.072963 0.000000 1 0 -0.055122 1.600947 0.900620 1 0 -0.055122 1.600947 -0.900620 1 0 2.045689 -0.298576 0.000000 Rotational constants (GHZ): 15.9365811 14.0543310 7.8473807 Frequencies -- 425.6096 766.9294 843.5773 Frequencies -- 935.2591 978.1577 1015.9172 Frequencies -- 1040.3944 1109.0275 1229.6767 Frequencies -- 1323.2435 1502.1152 1641.0664 Frequencies -- 3081.2002 3139.3731 3253.0271 ************************************************************************ CH2CHNO<->CH2CNOH; planar b3lyp/6-311++G** 6 0 1.236347 1.196468 0.000000 6 0 0.000000 0.631370 0.000000 7 0 0.026709 -0.755486 0.000000 8 0 -1.203273 -1.077433 0.000000 1 0 2.144891 0.595871 0.000000 1 0 1.356393 2.274651 0.000000 1 0 -1.480144 0.070321 0.000000 Rotational constants (GHZ): 52.6055924 5.3488656 4.8551958 Frequencies -- -1450.6883 -140.6020 419.2250 Frequencies -- 526.7596 814.9366 982.2941 Frequencies -- 1028.8647 1178.5401 1195.9749 Frequencies -- 1272.1967 1417.3083 1597.7656 Frequencies -- 2011.6033 3103.2966 3209.0429 b3lyp/6-31g* 6 0 1.259460 1.170933 0.000000 6 0 0.000000 0.643533 0.000000 7 0 0.020280 -0.747156 0.000000 8 0 -1.219956 -1.064694 0.000000 1 0 2.158843 0.552405 0.000000 1 0 1.414387 2.247658 0.000000 1 0 -1.512308 0.060779 0.000000 Rotational constants (GHZ): 51.8983307 5.3374158 4.8396848 Frequencies -- -1260.8519 -203.2557 426.2848 Frequencies -- 489.7428 825.2547 999.6855 Frequencies -- 1029.4234 1180.6931 1215.5023 Frequencies -- 1286.0278 1435.1597 1612.4171 Frequencies -- 2033.1325 3130.3779 3230.2001 ************************************************************************ CH2CHNO<->CH2CNOH; nonplanar b3lyp/6-311++G** 6 0 -1.712006 0.015739 0.086653 6 0 -0.446628 -0.347327 -0.209493 7 0 0.562241 0.570690 -0.139097 8 0 1.582762 -0.148476 0.143063 1 0 -1.965440 1.022026 0.413161 1 0 -2.509448 -0.718440 0.074933 1 0 0.828911 -1.121079 0.078125 Rotational constants (GHZ): 47.8524210 5.3671325 4.9558138 Frequencies -- -1969.9945 145.0335 309.1269 Frequencies -- 690.6269 809.1036 990.5328 Frequencies -- 1002.5133 1132.6971 1153.1306 Frequencies -- 1263.4470 1433.8184 1619.2172 Frequencies -- 1940.6675 3113.2708 3215.5676 b3lyp/6-31g* 6 0 -1.709763 0.006098 0.101371 6 0 -0.445952 -0.307353 -0.254012 7 0 0.577488 0.584437 -0.153788 8 0 1.573066 -0.172336 0.166866 1 0 -1.981081 0.971533 0.528072 1 0 -2.493849 -0.744453 0.052819 1 0 0.782274 -1.131913 0.076544 Rotational constants (GHZ): 45.4835990 5.3611614 4.9773711 Frequencies -- -2034.8422 173.1945 300.9847 Frequencies -- 713.4345 812.9138 981.2616 Frequencies -- 1008.6355 1116.8198 1162.9902 Frequencies -- 1268.3744 1465.0528 1651.9337 Frequencies -- 1908.2297 3146.0750 3241.5673 ************************************************************************ CH2CHNO<->OCH2CHN(OCCN Ring) b3lyp/6-311++G** 6 0 -0.479464 0.786830 -0.044886 6 0 -1.078370 -0.509084 0.039826 7 0 0.807469 0.581262 0.123605 8 0 0.933767 -0.696607 -0.130691 1 0 -0.945565 1.754760 -0.175082 1 0 -0.871841 -1.111012 0.916910 1 0 -1.958014 -0.806205 -0.531168 Rotational constants (GHZ): 17.0300944 10.8023303 6.9095817 Frequencies -- -765.2965 530.3420 737.7836 Frequencies -- 806.2577 896.4010 989.6576 Frequencies -- 1024.3266 1090.2583 1173.3450 Frequencies -- 1258.0736 1470.0578 1510.6178 Frequencies -- 3103.1789 3204.0063 3212.2646 b3lyp/6-31g* 6 0 -0.483504 0.785189 -0.049506 6 0 -1.078860 -0.510600 0.040317 7 0 0.809847 0.584005 0.126356 8 0 0.936469 -0.695151 -0.132493 1 0 -0.957337 1.754029 -0.164683 1 0 -0.854546 -1.123824 0.907546 1 0 -1.974612 -0.804567 -0.512275 Rotational constants (GHZ): 17.0253487 10.7493273 6.8837910 Frequencies -- -768.3040 533.8510 734.5963 Frequencies -- 812.9405 898.5699 983.2711 Frequencies -- 1034.8949 1112.2172 1194.5419 Frequencies -- 1270.9063 1479.8238 1541.2273 Frequencies -- 3130.4909 3230.0081 3238.7603 ************************************************************************ CH2CHNO<->OCH2CHN(OCCN Ring); reaction path following ub3lyp/6-311++G** forward makes ring; reverse makes cis ch2chno point 1f 6 0 -0.476393 0.790830 -0.042500 6 0 -1.069056 -0.513808 0.038324 7 0 0.806439 0.585681 0.121427 8 0 0.924804 -0.699837 -0.130080 1 0 -0.946590 1.757960 -0.162764 1 0 -0.883533 -1.100901 0.930358 1 0 -1.936205 -0.821042 -0.546898 point 2f 6 0 -0.474004 0.793857 -0.040826 6 0 -1.062242 -0.517389 0.037320 7 0 0.805584 0.588837 0.119834 8 0 0.918154 -0.702147 -0.129625 1 0 -0.947394 1.759879 -0.153234 1 0 -0.892030 -1.092535 0.939687 1 0 -1.919067 -0.831911 -0.558820 point 3f 6 0 -0.472473 0.796490 -0.038893 6 0 -1.054838 -0.520496 0.036120 7 0 0.805324 0.592212 0.118086 8 0 0.911338 -0.704610 -0.129066 1 0 -0.947930 1.763080 -0.144692 1 0 -0.901942 -1.086826 0.948663 1 0 -1.903213 -0.842981 -0.569645 point 4f 6 0 -0.470549 0.799333 -0.037085 6 0 -1.047801 -0.523915 0.035107 7 0 0.804773 0.595377 0.116365 8 0 0.904648 -0.706915 -0.128517 1 0 -0.948541 1.764599 -0.135650 1 0 -0.911963 -1.078558 0.956621 1 0 -1.885447 -0.853300 -0.580923 point 5f 6 0 -0.468824 0.802043 -0.035188 6 0 -1.040489 -0.527144 0.034054 7 0 0.804355 0.598567 0.114585 8 0 0.897794 -0.709246 -0.127934 1 0 -0.949285 1.767037 -0.126944 1 0 -0.921431 -1.071699 0.964558 1 0 -1.868262 -0.863753 -0.592123 point 6f 6 0 -0.467198 0.804759 -0.033304 6 0 -1.033163 -0.530376 0.033042 7 0 0.803977 0.601731 0.112799 8 0 0.890945 -0.711558 -0.127341 1 0 -0.949775 1.768917 -0.118177 1 0 -0.931340 -1.064417 0.971670 1 0 -1.850503 -0.874018 -0.602979 point 7f 6 0 -0.465945 0.807262 -0.031377 6 0 -1.025534 -0.533351 0.032053 7 0 0.803824 0.604763 0.110937 8 0 0.883966 -0.713793 -0.126675 1 0 -0.950540 1.771336 -0.109754 1 0 -0.941457 -1.057965 0.978035 1 0 -1.832487 -0.883946 -0.613635 point 8f 6 0 -0.464586 0.809890 -0.029467 6 0 -1.018000 -0.536428 0.031075 7 0 0.803584 0.607825 0.109093 8 0 0.877020 -0.716045 -0.126027 1 0 -0.950955 1.772909 -0.101166 1 0 -0.951464 -1.051122 0.984259 1 0 -1.814369 -0.893819 -0.624209 point 9f 6 0 -0.463575 0.812260 -0.027526 6 0 -1.010162 -0.539264 0.030154 7 0 0.803539 0.610722 0.107185 8 0 0.869945 -0.718199 -0.125305 1 0 -0.951828 1.775415 -0.093034 1 0 -0.961695 -1.044796 0.989112 1 0 -1.795728 -0.903165 -0.634282 point 10f 6 0 -0.462537 0.814728 -0.025599 6 0 -1.002338 -0.542121 0.029225 7 0 0.803451 0.613625 0.105278 8 0 0.862867 -0.720357 -0.124584 1 0 -0.952359 1.777043 -0.084708 1 0 -0.971660 -1.038577 0.994068 1 0 -1.777189 -0.912460 -0.644385 point 11f point 12f point 13f point 14f point 15f point 16f point 17f point 18f point 19f point 20f point 1r 6 0 -0.482736 0.782723 -0.047271 6 0 -1.087590 -0.504248 0.041403 7 0 0.808626 0.576749 0.125719 8 0 0.942677 -0.693302 -0.131247 1 0 -0.944567 1.751368 -0.187279 1 0 -0.860618 -1.121057 0.902580 1 0 -1.978984 -0.791186 -0.515554 point 2r 6 0 -0.485070 0.779709 -0.049146 6 0 -1.094551 -0.500705 0.042685 7 0 0.809393 0.573230 0.127322 8 0 0.949326 -0.690734 -0.131673 1 0 -0.943904 1.748385 -0.195998 1 0 -0.852233 -1.127594 0.891408 1 0 -1.993522 -0.779828 -0.504130 point 3r 6 0 -0.488131 0.776362 -0.050753 6 0 -1.101014 -0.496827 0.043768 7 0 0.810723 0.570123 0.128753 8 0 0.955840 -0.688427 -0.131979 1 0 -0.942899 1.746666 -0.205341 1 0 -0.845721 -1.136333 0.880102 1 0 -2.009529 -0.769133 -0.492266 point 4r 6 0 -0.490854 0.773251 -0.052350 6 0 -1.107706 -0.493252 0.044971 7 0 0.811805 0.566831 0.130139 8 0 0.962296 -0.685987 -0.132287 1 0 -0.941797 1.743402 -0.214476 1 0 -0.838003 -1.143582 0.866979 1 0 -2.023729 -0.757155 -0.479682 point 5r 6 0 -0.493720 0.769963 -0.053960 6 0 -1.114391 -0.489504 0.046177 7 0 0.813012 0.563550 0.131502 8 0 0.968857 -0.683539 -0.132569 1 0 -0.940988 1.740907 -0.223486 1 0 -0.831230 -1.151144 0.854605 1 0 -2.038472 -0.745824 -0.467945 point 6r 6 0 -0.496661 0.766709 -0.055544 6 0 -1.121078 -0.485800 0.047389 7 0 0.814270 0.560301 0.132831 8 0 0.975388 -0.681109 -0.132832 1 0 -0.939875 1.737940 -0.232416 1 0 -0.824705 -1.158501 0.841466 1 0 -2.052624 -0.734286 -0.455743 point 7r 6 0 -0.499763 0.763307 -0.057013 6 0 -1.127700 -0.482037 0.048588 7 0 0.815682 0.557191 0.134018 8 0 0.981927 -0.678746 -0.133011 1 0 -0.938817 1.735434 -0.241210 1 0 -0.819200 -1.166072 0.827645 1 0 -2.066795 -0.722780 -0.443582 point 8r 6 0 -0.502828 0.760000 -0.058511 6 0 -1.134380 -0.478322 0.049771 7 0 0.817052 0.554045 0.135231 8 0 0.988470 -0.676365 -0.133204 1 0 -0.937519 1.732282 -0.249972 1 0 -0.813452 -1.173522 0.814028 1 0 -2.080682 -0.711123 -0.431244 point 9r 6 0 -0.505980 0.756571 -0.059892 6 0 -1.141052 -0.474642 0.050986 7 0 0.818540 0.551076 0.136287 8 0 0.995041 -0.674079 -0.133307 1 0 -0.936358 1.729789 -0.258426 1 0 -0.808937 -1.180678 0.798994 1 0 -2.094350 -0.699491 -0.418792 point 10r 6 0 -0.509127 0.753205 -0.061280 6 0 -1.147770 -0.470969 0.052148 7 0 0.820013 0.548100 0.137340 8 0 1.001635 -0.671791 -0.133408 1 0 -0.934943 1.726748 -0.266838 1 0 -0.804351 -1.188000 0.784538 1 0 -2.108002 -0.687755 -0.406266 point 11r point 12r point 13r point 14r point 15r point 16r point 17r point 18r point 19r point 20r ************************************************************************ OCH2CHN(OCCN Ring)<->CH2O+HCN b3lyp/6-311++G** 6 0 -0.862642 0.486236 -0.140487 6 0 0.693594 0.597345 0.100868 7 0 -1.154612 -0.679352 0.117409 8 0 1.093752 -0.662895 -0.116244 1 0 -1.573227 1.275066 -0.407275 1 0 1.308170 1.364779 -0.405080 1 0 0.611611 0.917292 1.158153 Rotational constants (GHZ): 18.5868492 8.4861570 6.1731722 Frequencies -- -1113.3446 388.1035 445.5613 Frequencies -- 666.7070 743.1277 862.0781 Frequencies -- 1008.4836 1112.4770 1136.7850 Frequencies -- 1203.1354 1479.4129 1703.6558 Frequencies -- 2882.3659 2929.3258 3068.8527 rb3lyp/6-31g* 6 0 0.000000 0.000000 0.000000 6 0 0.000000 0.000000 1.593485 7 0 1.192447 0.000000 -0.315356 8 0 1.157542 0.605616 1.866254 1 0 -0.853057 -0.075437 -0.682752 1 0 -0.869618 0.371956 2.173617 1 0 -0.026599 -1.105960 1.685264 Rotational constants (GHZ): 18.5434505 8.4241017 6.1443651 Frequencies -- -1159.5711 383.3176 433.1177 Frequencies -- 663.8418 741.1307 870.5110 Frequencies -- 1026.4440 1133.2767 1154.2915 Frequencies -- 1219.6537 1522.6888 1729.8738 Frequencies -- 2892.5776 2937.8171 3114.0322 ub3lyp/6-311++G** 6 0 0.795195 0.528092 -0.000027 6 0 -0.689270 0.641079 0.000014 7 0 1.158341 -0.677905 0.000016 8 0 -1.015813 -0.742071 -0.000012 1 0 1.509391 1.359344 -0.000028 1 0 -1.063361 1.153756 0.897339 1 0 -1.063462 1.153783 -0.897254 Rotational constants (GHZ): 17.1602796 9.2253557 6.2403052 Frequencies -- -366.5632 227.5962 658.0819 Frequencies -- 711.1422 954.6858 1007.2048 Frequencies -- 1021.4014 1135.9741 1193.3911 Frequencies -- 1309.3661 1480.5454 1669.9685 Frequencies -- 2980.2352 3018.2209 3041.4586 ub3lyp/6-31g* 6 0 0.000000 0.000000 0.000000 6 0 0.000000 0.000000 1.493557 7 0 1.176108 0.000000 -0.464181 8 0 1.399759 -0.001322 1.717082 1 0 -0.893092 0.000274 -0.638038 1 0 -0.492000 0.897156 1.903898 1 0 -0.493283 -0.896353 1.904127 Rotational constants (GHZ): 17.1482624 9.1199486 6.1900344 Frequencies -- -358.9916 220.9150 651.2434 Frequencies -- 708.2289 963.9630 1028.7605 Frequencies -- 1035.3101 1140.6884 1213.2537 Frequencies -- 1323.1642 1520.6415 1690.8940 Frequencies -- 2991.2048 3028.0125 3074.0169 ************************************************************************ OCH2CHN(OCCN Ring)<->CH2O+HCN; reaction path following ub3lyp/6-311++G** forward makes CH2O + HCN; reverse makes ring point 1f 6 0 0.797197 0.520651 -0.000028 6 0 -0.692532 0.634309 0.000014 7 0 1.192660 -0.673043 0.000017 8 0 -1.044514 -0.736346 -0.000012 1 0 1.489708 1.371462 -0.000028 1 0 -1.056681 1.153090 0.898367 1 0 -1.056782 1.153118 -0.898284 point 2f 6 0 0.798110 0.517625 -0.000017 6 0 -0.694101 0.632023 0.000011 7 0 1.202037 -0.671000 0.000011 8 0 -1.052192 -0.734135 -0.000009 1 0 1.483484 1.373083 -0.000069 1 0 -1.053932 1.152155 0.899064 1 0 -1.053960 1.152199 -0.899003 point 3f 6 0 0.798485 0.515736 -0.000017 6 0 -0.695070 0.629968 0.000012 7 0 1.211990 -0.669987 0.000010 8 0 -1.060339 -0.732375 -0.000009 1 0 1.478437 1.377644 -0.000061 1 0 -1.052346 1.152363 0.899277 1 0 -1.052384 1.152394 -0.899224 point 4f 6 0 0.799428 0.513171 -0.000016 6 0 -0.696391 0.627759 0.000011 7 0 1.221498 -0.668176 0.000010 8 0 -1.068219 -0.730427 -0.000009 1 0 1.471023 1.379428 -0.000052 1 0 -1.049913 1.151861 0.899519 1 0 -1.049949 1.151886 -0.899466 point 5f 6 0 0.800018 0.510690 -0.000016 6 0 -0.697714 0.625433 0.000010 7 0 1.231347 -0.666670 0.000009 8 0 -1.076280 -0.728396 -0.000008 1 0 1.466466 1.383938 -0.000050 1 0 -1.047731 1.151644 0.900079 1 0 -1.047766 1.151670 -0.900032 point 6f 6 0 0.801006 0.508339 -0.000015 6 0 -0.699148 0.623096 0.000010 7 0 1.240853 -0.665034 0.000009 8 0 -1.084080 -0.726341 -0.000008 1 0 1.458629 1.385189 -0.000048 1 0 -1.045301 1.151253 0.900317 1 0 -1.045333 1.151278 -0.900269 point 7f 6 0 0.801740 0.505617 -0.000015 6 0 -0.700640 0.620653 0.000010 7 0 1.250592 -0.663341 0.000008 8 0 -1.092041 -0.724185 -0.000008 1 0 1.453908 1.389618 -0.000047 1 0 -1.042913 1.150916 0.900824 1 0 -1.042945 1.150939 -0.900780 point 8f 6 0 0.802789 0.503130 -0.000014 6 0 -0.702277 0.618115 0.000009 7 0 1.260245 -0.661649 0.000008 8 0 -1.099905 -0.721986 -0.000007 1 0 1.446366 1.391629 -0.000045 1 0 -1.040301 1.150622 0.901223 1 0 -1.040330 1.150646 -0.901180 point 9f 6 0 0.803771 0.500367 -0.000014 6 0 -0.704032 0.615454 0.000009 7 0 1.270116 -0.659823 0.000008 8 0 -1.107951 -0.719642 -0.000007 1 0 1.440524 1.394325 -0.000044 1 0 -1.037511 1.150285 0.901690 1 0 -1.037537 1.150309 -0.901649 point 10f 6 0 0.804899 0.497638 -0.000013 6 0 -0.705834 0.612779 0.000008 7 0 1.279920 -0.658013 0.000007 8 0 -1.115927 -0.717288 -0.000007 1 0 1.433431 1.396857 -0.000043 1 0 -1.034770 1.149939 0.902175 1 0 -1.034796 1.149960 -0.902135 point 11f 6 0 0.806082 0.494746 -0.000013 6 0 -0.707910 0.609872 0.000008 7 0 1.289616 -0.656080 0.000007 8 0 -1.123787 -0.714786 -0.000007 1 0 1.427696 1.399904 -0.000042 1 0 -1.031569 1.149645 0.902644 1 0 -1.031594 1.149668 -0.902606 point 12f 6 0 0.807386 0.491954 -0.000013 6 0 -0.709920 0.607022 0.000008 7 0 1.299306 -0.654172 0.000007 8 0 -1.131659 -0.712320 -0.000007 1 0 1.420394 1.402116 -0.000041 1 0 -1.028569 1.149315 0.903166 1 0 -1.028592 1.149336 -0.903129 point 13f 6 0 0.808743 0.489038 -0.000012 6 0 -0.712126 0.604058 0.000008 7 0 1.308950 -0.652192 0.000007 8 0 -1.139488 -0.709772 -0.000006 1 0 1.414125 1.404745 -0.000041 1 0 -1.025255 1.149023 0.903659 1 0 -1.025278 1.149044 -0.903623 point 14f 6 0 0.810245 0.486122 -0.000012 6 0 -0.714445 0.601012 0.000008 7 0 1.318533 -0.650166 0.000007 8 0 -1.147267 -0.707178 -0.000006 1 0 1.407322 1.406959 -0.000040 1 0 -1.021836 1.148752 0.904200 1 0 -1.021858 1.148773 -0.904165 point 15f 6 0 0.811767 0.483143 -0.000012 6 0 -0.716842 0.597929 0.000007 7 0 1.328088 -0.648119 0.000006 8 0 -1.155025 -0.704558 -0.000006 1 0 1.401031 1.409704 -0.000040 1 0 -1.018294 1.148456 0.904686 1 0 -1.018316 1.148479 -0.904652 point 16f 6 0 0.813623 0.480207 -0.000011 6 0 -0.719448 0.594695 0.000007 7 0 1.337473 -0.645966 0.000006 8 0 -1.162703 -0.701878 -0.000006 1 0 1.393881 1.411116 -0.000039 1 0 -1.014527 1.148261 0.905310 1 0 -1.014547 1.148283 -0.905275 point 17f 6 0 0.815407 0.477201 -0.000011 6 0 -0.722113 0.591482 0.000007 7 0 1.346889 -0.643846 0.000006 8 0 -1.170400 -0.699190 -0.000006 1 0 1.387976 1.413647 -0.000039 1 0 -1.010668 1.147966 0.905810 1 0 -1.010688 1.147990 -0.905776 point 18f 6 0 0.817416 0.474233 -0.000011 6 0 -0.724874 0.588206 0.000006 7 0 1.356218 -0.641667 0.000006 8 0 -1.178064 -0.696495 -0.000006 1 0 1.381072 1.415436 -0.000039 1 0 -1.006738 1.147723 0.906395 1 0 -1.006758 1.147747 -0.906361 point 19f 6 0 0.819534 0.471234 -0.000011 6 0 -0.727768 0.584887 0.000006 7 0 1.365489 -0.639457 0.000006 8 0 -1.185715 -0.693789 -0.000006 1 0 1.374734 1.417558 -0.000038 1 0 -1.002635 1.147439 0.906940 1 0 -1.002655 1.147465 -0.906905 point 20f 6 0 0.821781 0.468292 -0.000010 6 0 -0.730735 0.581544 0.000006 7 0 1.374719 -0.637237 0.000006 8 0 -1.193352 -0.691081 -0.000006 1 0 1.367960 1.419121 -0.000038 1 0 -0.998484 1.147169 0.907540 1 0 -0.998506 1.147196 -0.907505 point 1r 6 0 0.793193 0.535533 -0.000027 6 0 -0.686008 0.647849 0.000015 7 0 1.124023 -0.682767 0.000015 8 0 -0.987112 -0.747796 -0.000012 1 0 1.529074 1.347226 -0.000032 1 0 -1.070041 1.154422 0.896312 1 0 -1.070142 1.154448 -0.896224 point 2r 6 0 0.792833 0.536748 -0.000018 6 0 -0.685537 0.649531 0.000011 7 0 1.114050 -0.683543 0.000010 8 0 -0.978643 -0.748868 -0.000008 1 0 1.534463 1.341798 -0.000058 1 0 -1.071346 1.153768 0.896403 1 0 -1.071393 1.153819 -0.896330 point 3r 6 0 0.792073 0.539102 -0.000018 6 0 -0.684714 0.651307 0.000012 7 0 1.104155 -0.685294 0.000010 8 0 -0.970053 -0.750379 -0.000009 1 0 1.539023 1.339765 -0.000051 1 0 -1.073428 1.154360 0.896050 1 0 -1.073479 1.154392 -0.895987 point 4r 6 0 0.791580 0.540920 -0.000017 6 0 -0.683958 0.653124 0.000011 7 0 1.094061 -0.686453 0.000008 8 0 -0.961515 -0.751766 -0.000008 1 0 1.544373 1.335005 -0.000046 1 0 -1.075286 1.154157 0.895663 1 0 -1.075336 1.154187 -0.895601 point 5r 6 0 0.791029 0.542791 -0.000016 6 0 -0.683228 0.654859 0.000010 7 0 1.083968 -0.687772 0.000008 8 0 -0.952917 -0.753099 -0.000007 1 0 1.549713 1.331445 -0.000044 1 0 -1.077133 1.154215 0.895530 1 0 -1.077181 1.154245 -0.895472 point 6r 6 0 0.790479 0.544627 -0.000016 6 0 -0.682550 0.656571 0.000010 7 0 1.073888 -0.689055 0.000007 8 0 -0.944274 -0.754362 -0.000007 1 0 1.554630 1.327273 -0.000041 1 0 -1.078920 1.154116 0.895213 1 0 -1.078967 1.154144 -0.895156 point 7r 6 0 0.789898 0.546393 -0.000015 6 0 -0.681870 0.658249 0.000010 7 0 1.063802 -0.690336 0.000006 8 0 -0.935614 -0.755600 -0.000006 1 0 1.559900 1.323698 -0.000039 1 0 -1.080789 1.154117 0.895113 1 0 -1.080835 1.154145 -0.895059 point 8r 6 0 0.789363 0.548124 -0.000015 6 0 -0.681288 0.659878 0.000009 7 0 1.053740 -0.691591 0.000006 8 0 -0.926886 -0.756697 -0.000006 1 0 1.564019 1.319129 -0.000038 1 0 -1.082488 1.153835 0.894653 1 0 -1.082532 1.153861 -0.894598 point 9r 6 0 0.788759 0.549787 -0.000015 6 0 -0.680667 0.661480 0.000009 7 0 1.043667 -0.692858 0.000006 8 0 -0.918157 -0.757809 -0.000006 1 0 1.568968 1.315645 -0.000037 1 0 -1.084354 1.153765 0.894576 1 0 -1.084399 1.153791 -0.894524 point 10r 6 0 0.788206 0.551489 -0.000015 6 0 -0.680082 0.663091 0.000009 7 0 1.033598 -0.694114 0.000005 8 0 -0.909415 -0.758892 -0.000005 1 0 1.573233 1.311313 -0.000035 1 0 -1.086102 1.153518 0.894209 1 0 -1.086145 1.153543 -0.894156 ************************************************************************ CH2CHNO<->CH3CNO b3lyp/6-311++G** 6 0 -1.680276 0.287298 -0.012533 6 0 -0.481690 -0.371436 -0.251685 7 0 0.686499 -0.248284 0.283535 8 0 1.725084 0.260861 -0.126013 1 0 -2.595533 -0.124231 -0.419707 1 0 -1.739020 1.234705 0.523440 1 0 -1.299814 -0.954549 0.504932 Rotational constants (GHZ): 51.0123531 4.8271693 4.6391333 Frequencies -- -1391.0296 171.4888 396.4955 Frequencies -- 479.7932 730.8067 909.8332 Frequencies -- 980.5650 1066.1269 1303.8010 Frequencies -- 1430.0771 1506.3613 1659.1921 Frequencies -- 2198.2784 3080.7155 3212.8597 b3lyp/6-31G* 6 0 -1.697475 0.278348 -0.013722 6 0 -0.485383 -0.363575 -0.252183 7 0 0.685984 -0.230390 0.281747 8 0 1.745344 0.247933 -0.123754 1 0 -2.614011 -0.162532 -0.392943 1 0 -1.773590 1.248268 0.483141 1 0 -1.279889 -0.945104 0.523033 Rotational constants (GHZ): 53.1150499 4.7386650 4.5685009 Frequencies -- -1449.1168 174.7968 394.8930 Frequencies -- 491.9419 727.4960 893.4397 Frequencies -- 984.1867 1081.7761 1354.5749 Frequencies -- 1451.2229 1541.6885 1709.3885 Frequencies -- 2209.2101 3113.9862 3237.9524 ************************************************************************ CH2CHNO; Cyclic; CNO Ring ub3lyp/6-311++G** 6 0 1.445508 0.071383 -0.199727 6 0 0.188033 -0.148964 0.467495 7 0 -0.908463 -0.671687 -0.317590 8 0 -0.930081 0.660511 0.002121 1 0 1.447689 0.339730 -1.247450 1 0 2.382012 -0.100556 0.313974 1 0 0.168938 -0.355964 1.533031 Rotational constants (GHZ): 22.5523551 7.5611161 6.9665419 Frequencies -- 289.5596 413.6677 421.2105 Frequencies -- 630.2780 715.5953 835.8854 Frequencies -- 982.8443 1085.5337 1153.3848 Frequencies -- 1252.2157 1388.5766 1463.9031 Frequencies -- 3150.7933 3159.4383 3271.9191 ub3lyp/6-31G* ************************************************************************ CH2CHNO; Bicyclic; CCN and CNO Rings b3lyp/6-311++G** 6 0 -1.070878 -0.025216 0.298262 6 0 0.127652 0.720606 -0.098607 7 0 -0.030404 -0.585779 -0.643462 8 0 1.081216 -0.179622 0.356779 1 0 -1.119478 -0.458009 1.291665 1 0 -2.006376 0.183742 -0.215476 1 0 0.348303 1.639350 -0.624119 Rotational constants (GHZ): 19.7831042 10.4309705 9.5006420 Frequencies -- 546.9308 613.1449 732.4931 Frequencies -- 874.0835 970.1218 1033.1966 Frequencies -- 1065.0140 1107.4554 1122.9176 Frequencies -- 1270.9139 1330.7731 1482.5452 Frequencies -- 3098.9676 3205.9804 3212.8751 b3lyp/6-31G* 6 0 -1.070776 -0.024739 0.298764 6 0 0.126585 0.722472 -0.098990 7 0 -0.029746 -0.588903 -0.644187 8 0 1.082145 -0.178272 0.358161 1 0 -1.116987 -0.453419 1.296734 1 0 -2.011519 0.177936 -0.212949 1 0 0.344714 1.637578 -0.638408 Rotational constants (GHZ): 19.6854438 10.4117124 9.4802832 Frequencies -- 548.3913 625.4642 741.6554 Frequencies -- 887.1589 972.9777 1042.5140 Frequencies -- 1076.3981 1116.8380 1131.0355 Frequencies -- 1299.2843 1339.4639 1505.8937 Frequencies -- 3130.8061 3230.8883 3236.8061 ************************************************************************ CH2CHNO<->CH2CHNO; Linear to cyclic; CNO Ring but CNO Ring may or may not exist rb3lyp/6-311++G** 6 0 1.375204 -0.269882 0.052536 6 0 0.263355 0.519878 -0.223701 7 0 -0.796412 0.244149 0.677385 8 0 -1.016732 -0.445358 -0.424628 1 0 1.240530 -1.183823 0.612168 1 0 2.376352 0.100197 -0.129831 1 0 0.260505 1.437474 -0.800020 Rotational constants (GHZ): 22.3695713 7.7272907 7.3019927 Frequencies -- -715.3956 391.9913 418.2160 Frequencies -- 646.8263 752.6244 870.8345 Frequencies -- 1009.5098 1083.4012 1219.1433 Frequencies -- 1262.5751 1385.4296 1496.4748 Frequencies -- 3161.2666 3187.5017 3273.7147 rb3lyp/6-31G* 6 0 1.377193 -0.270673 0.056786 6 0 0.266718 0.516266 -0.231767 7 0 -0.798629 0.262336 0.672609 8 0 -1.021221 -0.457067 -0.417197 1 0 1.246770 -1.166920 0.648608 1 0 2.381235 0.090435 -0.139527 1 0 0.268705 1.423108 -0.829877 Rotational constants (GHZ): 22.2395028 7.6910867 7.2525385 Frequencies -- -733.0366 390.9470 413.2602 Frequencies -- 645.8292 736.7675 876.2063 Frequencies -- 1016.4629 1103.1538 1235.0278 Frequencies -- 1277.5716 1409.2345 1526.8687 Frequencies -- 3194.8953 3213.4022 3302.6764 ************************************************************************ CH2CHNO<->CH2CHNO; Linear to Cyclic; CNO Ring ub3lyp/6-311++G** 6 0 1.452634 0.194317 -0.149908 6 0 0.291274 -0.408005 0.314180 7 0 -0.883720 -0.477726 -0.511072 8 0 -1.046339 0.596403 0.255043 1 0 1.447608 0.745293 -1.080954 1 0 2.376255 0.103233 0.406213 1 0 0.269437 -0.993538 1.226266 Rotational constants (GHZ): 23.0926239 7.1609019 6.6406963 Frequencies -- -647.9370 333.6264 434.4119 Frequencies -- 506.6254 765.2659 867.4216 Frequencies -- 973.5664 1051.7159 1197.2973 Frequencies -- 1255.5402 1372.2962 1481.6797 Frequencies -- 3156.8921 3179.4941 3265.0766 ub3lyp/6-31G* 6 0 1.454754 -0.199929 0.147901 6 0 0.299435 0.417212 -0.307701 7 0 -0.885045 0.476797 0.511459 8 0 -1.055128 -0.596925 -0.258768 1 0 1.449191 -0.755453 1.078477 1 0 2.381227 -0.116275 -0.408993 1 0 0.280790 1.005857 -1.220745 Rotational constants (GHZ): 22.9654198 7.1128450 6.5860780 Frequencies -- -673.2777 322.8576 436.7251 Frequencies -- 517.4641 757.1782 875.3356 Frequencies -- 973.0311 1067.3461 1210.6704 Frequencies -- 1273.8936 1391.9055 1510.0129 Frequencies -- 3190.2661 3206.2440 3293.8300 ************************************************************************ CH2CHNO<->CH2NCHO; Cyclic to Bicyclic (CNO Ring to CCN and CNO Rings) ub3lyp/6-311++G** 6 0 -1.317019 -0.029564 -0.228717 6 0 -0.115685 -0.300521 0.519132 7 0 0.596640 0.852487 0.090973 8 0 0.994228 -0.436267 -0.357511 1 0 -1.275528 -0.082408 -1.305955 1 0 -2.222888 0.298325 0.267667 1 0 -0.035659 -0.712682 1.519079 Rotational constants (GHZ): 20.1974628 8.6904541 7.9857407 Frequencies -- -496.2987 457.7697 556.3551 Frequencies -- 704.5954 741.8869 878.4662 Frequencies -- 979.9553 1078.0509 1166.3939 Frequencies -- 1259.8044 1362.4966 1457.9680 Frequencies -- 3153.4199 3167.4184 3284.1414 ub3lyp/6-31G* 6 0 -1.318247 -0.037101 -0.226995 6 0 -0.113736 -0.285151 0.529057 7 0 0.595616 0.858667 0.064280 8 0 0.995468 -0.448518 -0.345185 1 0 -1.281820 -0.135599 -1.302940 1 0 -2.225672 0.311093 0.256787 1 0 -0.033662 -0.664509 1.545300 Rotational constants (GHZ): 20.0710678 8.6734385 7.9591284 Frequencies -- -499.9718 455.9062 553.3369 Frequencies -- 678.6892 756.6967 895.2347 Frequencies -- 987.1587 1079.1338 1177.4187 Frequencies -- 1271.2578 1386.6342 1482.6732 Frequencies -- 3183.5959 3195.6372 3316.8937 ************************************************************************ CH2CHNO<->CH2NCHO; Linear to Bicyclic (CCN and CNO Rings) b3lyp/6-311++G** 6 0 1.322469 -0.118473 0.235203 6 0 0.255649 0.633710 -0.273237 7 0 -0.429682 -0.537206 -0.499701 8 0 -1.229973 -0.009384 0.425471 1 0 1.847813 -0.758728 -0.462798 1 0 1.602874 -0.137438 1.282575 1 0 -0.071837 1.640255 -0.497431 Rotational constants (GHZ): 22.6590326 7.8546249 7.5485911 Frequencies -- -838.0444 302.7407 457.8309 Frequencies -- 692.0883 753.9407 891.0041 Frequencies -- 912.4866 1078.9990 1151.5479 Frequencies -- 1310.7126 1364.6607 1455.2018 Frequencies -- 3134.2757 3194.3104 3239.6014 b3lyp/6-31G* 6 0 0.000000 0.000000 0.000000 6 0 0.000000 0.000000 1.402524 7 0 1.381103 0.000000 1.415966 8 0 1.155319 1.185458 1.978659 1 0 0.419452 -0.871465 -0.491908 1 0 -0.323666 0.840552 -0.608185 1 0 -0.659430 -0.038050 2.264079 Rotational constants (GHZ): 22.7797439 7.7708994 7.4412477 Frequencies -- -852.5666 325.1728 449.1296 Frequencies -- 677.5122 721.9379 896.9974 Frequencies -- 937.1760 1105.6796 1169.9078 Frequencies -- 1318.2056 1392.7132 1482.7685 Frequencies -- 3167.7784 3204.6084 3268.4882 ************************************************************************ CH2CHNO<->CH2NCHO; Bicyclic (CCN and CNO Rings) to CH2NCHO; b3lyp/6-311++G** 6 0 -1.059331 -0.114031 0.300720 6 0 0.228079 0.620444 -0.117394 7 0 -0.173775 -0.706131 -0.618503 8 0 1.275430 0.105337 0.426506 1 0 -1.266356 -0.579813 1.262094 1 0 -1.874578 0.435697 -0.179229 1 0 0.194948 1.531150 -0.715070 Rotational constants (GHZ): 21.0173268 8.8675574 8.0869336 Frequencies -- -674.5248 489.7059 659.3981 Frequencies -- 820.6664 878.9343 988.4481 Frequencies -- 1009.7252 1090.8829 1188.7736 Frequencies -- 1301.8887 1384.5049 1467.0830 Frequencies -- 3038.6615 3106.2872 3148.9070 b3lyp/6-31G* 6 0 -1.061680 -0.119584 0.297505 6 0 0.235723 0.615081 -0.117447 7 0 -0.174189 -0.713851 -0.615451 8 0 1.289806 0.118250 0.425887 1 0 -1.280115 -0.587140 1.258910 1 0 -1.870330 0.451435 -0.172821 1 0 0.185201 1.528462 -0.717458 Rotational constants (GHZ): 21.1147110 8.7580060 7.9799768 Frequencies -- -701.1329 483.8770 657.6414 Frequencies -- 834.1104 891.3803 990.6247 Frequencies -- 1010.5318 1102.0701 1208.2152 Frequencies -- 1318.9746 1426.2839 1499.9689 Frequencies -- 3066.5358 3114.9316 3171.7811 ************************************************************************ CH2NCHO; b3lyp/6-311++G** 6 0 0.834131 -1.422175 0.000000 7 0 -0.225308 -0.719587 0.000000 6 0 0.000000 0.689698 0.000000 8 0 -0.887654 1.492063 0.000000 1 0 0.757022 -2.507571 0.000000 1 0 1.844849 -0.989148 0.000000 1 0 1.071731 0.992187 0.000000 Rotational constants (GHZ): 56.4864991 5.1205883 4.6949810 Frequencies -- 68.5150 393.8156 630.2253 Frequencies -- 647.0601 995.5717 1050.1977 Frequencies -- 1110.0817 1236.4404 1407.2146 Frequencies -- 1479.9511 1690.2608 1824.0185 Frequencies -- 2858.8839 2989.3229 3153.1708 b3lyp/6-31G* 6 0 0.839171 -1.420477 0.000000 7 0 -0.226712 -0.721605 0.000000 6 0 0.000000 0.688178 0.000000 8 0 -0.892798 1.493629 0.000000 1 0 0.767822 -2.508315 0.000000 1 0 1.852668 -0.988429 0.000000 1 0 1.073854 0.992737 0.000000 Rotational constants (GHZ): 56.0317346 5.1067401 4.6801872 Frequencies -- 86.6558 396.9217 635.5435 Frequencies -- 648.6562 1011.7820 1060.2595 Frequencies -- 1103.8028 1251.3559 1439.0934 Frequencies -- 1504.6460 1715.0114 1854.6973 Frequencies -- 2876.6538 3019.9172 3186.4798 *********************************************************************** CH3NCO; b3lyp/6-311++G** 6 0 0.000000 0.000000 -1.819871 7 0 0.000000 0.000000 -0.401483 6 0 0.000000 0.000000 0.777318 8 0 0.000000 0.000000 1.958385 1 0 0.000000 1.024498 -2.200458 1 0 0.887241 -0.512249 -2.200458 1 0 -0.887241 -0.512249 -2.200458 Rotational constants (GHZ): 159.2534334 4.0086386 4.0086386 Frequencies -- -149.1648 -149.1590 573.4265 Frequencies -- 573.4271 830.8121 1148.2571 Frequencies -- 1148.2573 1464.3563 1497.1932 Frequencies -- 1497.1933 1555.5662 2491.4789 Frequencies -- 3026.1188 3089.1282 3089.1282 b3lyp/6-31G* 6 0 0.000000 0.000000 -1.820540 7 0 0.000000 0.000000 -0.406407 6 0 0.000000 0.000000 0.777119 8 0 0.000000 0.000000 1.965128 1 0 0.000000 1.026295 -2.205217 1 0 0.888798 -0.513148 -2.205217 1 0 -0.888798 -0.513148 -2.205217 Rotational constants (GHZ): 158.6960325 3.9905934 3.9905934 Frequencies -- -156.0251 -156.0183 545.8011 Frequencies -- 545.8014 845.2981 1166.2383 Frequencies -- 1166.2391 1494.5031 1522.8887 Frequencies -- 1522.8888 1572.0522 2527.8463 Frequencies -- 3043.6454 3108.6165 3108.6167 ***********************************************************************