TABLE S1: -------- Contributions for glycine-Ip molecular structure ZMAT: C O 1 B1 O 1 B2 2 A1 H 2 B3 1 A2 3 D1 C 1 B4 3 A3 2 D2 N 5 B5 1 A4 3 D3 H 5 B6 1 A5 3 D4 H 5 B6 1 A5 3 D4m H 6 B8 5 A7 1 D6 H 6 B8 5 A7 1 D6m D1 = D3 = 0.0 D2 = 180.0 MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ B1 1.35333 1.35072 1.34881 -0.00226 0.00136 0.00073 B2 1.20854 1.20587 1.20393 -0.00171 0.00121 -0.00098 A1 123.240 123.222 123.210 -0.01336 -0.00980 -0.11505 B3 0.968734 0.966970 0.965683 -0.00077 0.00129 -0.00107 A2 105.745 106.125 106.402 0.08889 0.44979 0.16039 B4 1.51317 1.51165 1.51055 -0.00293 0.00082 0.00567 A3 125.578 125.639 125.684 -0.02418 0.16822 -0.05807 B5 1.44683 1.44275 1.43977 -0.00283 -0.00067 0.00569 A4 115.252 115.322 115.374 0.01788 0.13267 -0.14439 B6 1.08988 1.08899 1.08834 -0.00125 0.00081 0.00261 A5 107.575 107.506 107.455 -0.00718 -0.10113 0.02425 D4 -123.197 -123.224 -123.244 -0.04526 0.04465 0.11345 D4m 123.197 123.224 123.244 0.04526 -0.04465 -0.11344 B8 1.01245 1.01073 1.00947 -0.00115 0.00051 0.00205 A7 109.004 109.563 109.971 0.14100 0.70343 -0.26461 D6 -56.9309 -57.5381 -57.9811 -0.14880 -0.79589 0.25167 D6m 56.9309 57.5381 57.9811 0.14880 0.79589 -0.25167 =========================================================================================== TABLE S2: -------- Contributions for glycine-IIn molecular structure ZMAT: N H 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 H 3 B4 1 A3 4 D2 H 3 B5 1 A4 4 D3 O 4 B6 3 A5 1 D4 O 4 B7 3 A6 1 D5 H 1 B8 3 A7 4 D6 H 8 B9 4 A8 3 D7 MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ B1 1.01078 1.00914 1.00794 -0.00112 0.00051 0.00179 B2 1.46385 1.46022 1.45758 -0.00288 0.00023 0.00592 A1 111.080 111.516 111.835 0.14140 0.45297 -0.36475 B3 1.52666 1.52476 1.52338 -0.00282 0.00009 0.00457 A2 110.939 111.152 111.308 0.07245 0.18381 0.04025 D1 96.6688 98.1585 99.2456 0.16058 2.48067 -0.49321 B4 1.08858 1.08763 1.08693 -0.00129 0.00069 0.00272 A3 109.547 109.794 109.975 0.05141 0.32813 -0.12025 D2 117.009 117.263 117.448 0.05439 0.36916 -0.01948 B5 1.08851 1.08762 1.08697 -0.00126 0.00071 0.00255 A4 114.698 114.488 114.335 -0.02208 -0.36585 -0.04547 D3 -122.389 -122.185 -122.036 -0.01010 0.38378 0.01693 B6 1.20544 1.20306 1.20133 -0.00168 0.00175 -0.00129 A5 122.836 122.788 122.753 -0.02063 -0.01665 -0.10322 D4 -168.571 -169.765 -170.636 -0.14464 -1.77918 0.62981 B7 1.33991 1.33693 1.33475 -0.00228 0.00093 0.00222 A6 113.432 113.634 113.782 0.00315 0.29402 0.30617 D5 12.7820 11.4158 10.4189 -0.15920 -2.02808 0.66550 B8 1.00938 1.00788 1.00679 -0.00111 0.00068 0.00162 A7 111.535 111.935 112.227 0.14817 0.37698 -0.49139 D6 -143.846 -141.397 -139.610 0.50607 3.48230 -1.34991 B9 0.982300 0.980374 0.978969 -0.00067 0.00135 -0.00362 A8 103.720 104.243 104.625 0.04702 0.47058 0.62726 D7 -2.50374 -2.10775 -1.81879 0.02853 0.53803 -0.13438 =========================================================================================== TABLE S3: -------- Contributions for glycine-IVn molecular structure ZMAT: C O 1 B1 O 1 B2 2 A1 H 2 B3 1 A2 3 D1 C 1 B4 3 A3 2 D2 N 5 B5 1 A4 3 D3 H 5 B6 1 A5 3 D4 H 5 B7 1 A6 3 D5 H 6 B8 5 A7 1 D6 H 6 B9 5 A8 1 D7 MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ B1 1.35091 1.34821 1.34624 -0.00226 0.00121 0.00089 B2 1.20856 1.20599 1.20411 -0.00168 0.00127 -0.00096 A1 123.330 123.328 123.326 -0.01720 0.02588 -0.12205 B3 0.968807 0.967022 0.965720 -0.00077 0.00126 -0.00108 A2 105.604 105.980 106.255 0.08823 0.45715 0.15972 D1 1.01386 1.05453 1.08420 -0.00822 0.07917 -0.03452 B4 1.50457 1.50241 1.50084 -0.00292 -0.00013 0.00574 A3 125.147 125.155 125.161 -0.02012 0.06817 -0.03777 D2 177.788 177.893 177.969 0.01733 0.10051 -0.05358 B5 1.45178 1.44804 1.44531 -0.00295 0.00017 0.00626 A4 109.603 109.724 109.813 0.05271 0.16376 0.02214 D3 19.5258 18.8469 18.3515 -0.25781 -0.48648 0.43807 B6 1.09680 1.09575 1.09498 -0.00127 0.00048 0.00263 A5 105.517 105.526 105.533 -0.01632 0.05786 0.06506 D4 -105.144 -105.736 -106.168 -0.26610 -0.29897 0.54532 B7 1.08870 1.08796 1.08743 -0.00120 0.00079 0.00261 A6 108.297 108.277 108.263 -0.03510 0.04177 0.03614 D5 140.815 140.222 139.789 -0.17761 -0.52840 0.36302 B8 1.00998 1.00832 1.00712 -0.00119 0.00065 0.00201 A7 110.318 110.878 111.286 0.17675 0.61945 -0.43536 D6 -155.476 -155.492 -155.504 0.12049 -0.37501 0.39845 B9 1.01256 1.01119 1.01020 -0.00114 0.00098 0.00183 A8 108.456 109.114 109.593 0.13782 0.84189 -0.29218 D7 -37.8775 -36.5869 -35.6451 0.50003 1.18690 -0.35738 =========================================================================================== TABLE S4: -------- Contributions for glycine-IIIp molecular structure ZMAT: C O 1 B1 O 1 B2 2 A1 H 2 B3 1 A2 3 D1 C 1 B4 3 A3 2 D2 N 5 B5 1 A4 3 D3 H 5 B6 1 A5 3 D4 H 5 B6 1 A5 3 D4m H 6 B8 5 A7 1 D6 H 6 B8 5 A7 1 D6m D1 = 0.0 D2 = D3 = 180.0 MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ B1 1.35483 1.35159 1.34923 -0.00233 0.00055 0.00079 B2 1.20837 1.20605 1.20436 -0.00168 0.00167 -0.00096 A1 122.893 122.873 122.859 -0.01204 -0.00312 -0.11488 B3 0.969381 0.967635 0.966361 -0.00076 0.00129 -0.00127 A2 104.947 105.322 105.595 0.08664 0.46799 0.22634 B4 1.51729 1.51559 1.51435 -0.00295 0.00041 0.00555 A3 124.200 124.106 124.037 -0.02745 -0.08160 -0.12634 B5 1.44853 1.44456 1.44167 -0.00284 -0.00034 0.00609 A4 118.867 118.868 118.869 0.00732 -0.02223 -0.22410 B6 1.08948 1.08857 1.08789 -0.00126 0.00081 0.00246 A5 106.033 105.977 105.936 -0.00489 -0.04756 0.07266 D4 55.9836 55.9832 55.9829 -0.04362 0.09453 0.16412 D4m -55.9836 -55.9832 -55.9829 0.04362 -0.09453 -0.16412 B8 1.01139 1.00961 1.00831 -0.00116 0.00050 0.00210 A7 109.733 110.338 110.779 0.14716 0.69194 -0.27139 D6 57.7760 58.4838 59.0003 0.16427 0.83280 -0.27942 D6m -57.7760 -58.4838 -59.0003 -0.16427 -0.83280 0.27942 =========================================================================================== TABLE S5: -------- Contributions for glycine-IVn molecular structure ZMAT: C O 1 B1 O 1 B2 2 A1 H 2 B3 1 A2 3 D1 C 1 B4 3 A3 2 D2 N 5 B5 1 A4 3 D3 H 5 B6 1 A5 3 D4 H 5 B7 1 A6 3 D5 H 6 B8 5 A7 1 D6 H 6 B9 5 A8 1 D7 MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ B1 1.35483 1.35164 1.34931 -0.00230 0.00066 0.00093 B2 1.20743 1.20512 1.20344 -0.00167 0.00164 -0.00102 A1 122.962 122.953 122.946 -0.01616 0.01887 -0.09458 B3 0.968680 0.967005 0.965782 -0.00076 0.00136 -0.00123 A2 105.480 105.823 106.074 0.08533 0.41885 0.19804 D1 1.24383 1.10184 0.998226 -0.00038 -0.24372 0.10465 B4 1.50644 1.50446 1.50301 -0.00288 0.00041 0.00571 A3 125.530 125.400 125.306 -0.03606 -0.11690 -0.08578 D2 -176.995 -176.920 -176.865 0.01829 0.08562 -0.07151 B5 1.45773 1.45385 1.45101 -0.00295 0.00005 0.00632 A4 111.542 111.677 111.775 0.06628 0.11196 -0.14240 D3 -142.520 -144.081 -145.220 -0.26319 -1.79712 1.23328 B6 1.09762 1.09664 1.09591 -0.00121 0.00049 0.00254 A5 105.887 105.767 105.680 -0.03438 -0.10188 0.15115 D4 91.7731 90.3006 89.2261 -0.28393 -1.54238 1.40260 B7 1.08597 1.08513 1.08452 -0.00126 0.00081 0.00247 A6 106.663 106.736 106.789 -0.01757 0.17644 0.04873 D5 -22.5219 -23.9440 -24.9817 -0.19263 -1.71711 1.10831 B8 1.01141 1.00975 1.00853 -0.00117 0.00062 0.00191 A7 109.296 109.828 110.216 0.16338 0.58863 -0.38634 D6 -177.116 -177.454 -177.701 -0.10550 -0.47801 -0.18710 B9 1.01152 1.01002 1.00892 -0.00116 0.00085 0.00202 A8 109.482 110.098 110.548 0.14919 0.73049 -0.28783 D7 -60.4922 -59.5653 -58.8889 0.25141 1.01282 -0.86424 =========================================================================================== TABLE S6: -------- Contributions for glycine-VIp molecular structure ZMAT: C O 1 B1 O 1 B2 2 A1 H 2 B3 1 A2 3 D1 C 1 B4 3 A3 2 D2 N 5 B5 1 A4 3 D3 H 5 B6 1 A5 3 D4m H 5 B6 1 A5 3 D4 H 6 B8 5 A7 1 D6m H 6 B8 5 A7 1 D6 D1 = D2 = 180.0 D3 = 0.0 MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ B1 1.35926 1.35652 1.35453 -0.00232 0.00136 0.00074 B2 1.20258 1.19980 1.19777 -0.00171 0.00114 -0.00112 A1 120.627 120.528 120.455 0.01498 -0.23783 0.02974 B3 0.964533 0.962875 0.961666 -0.00079 0.00153 -0.00050 A2 108.965 109.511 109.910 0.10819 0.54399 0.06901 B4 1.52213 1.52069 1.51964 -0.00291 0.00065 0.00531 A3 124.332 124.411 124.469 -0.02147 0.21285 -0.03485 B5 1.44518 1.44124 1.43836 -0.00282 -0.00053 0.00572 A4 115.353 115.378 115.395 0.01347 0.06886 -0.12071 B6 1.09211 1.09115 1.09045 -0.00126 0.00070 0.00272 A5 107.944 107.899 107.866 -0.00312 -0.06705 0.00773 D4m -122.760 -122.747 -122.737 -0.03444 0.07842 0.06869 D4 122.760 122.747 122.737 0.03444 -0.07842 -0.06869 B8 1.01274 1.01104 1.00979 -0.00115 0.00053 0.00196 A7 108.706 109.254 109.654 0.14044 0.68035 -0.24484 D6m -56.6745 -57.2563 -57.6808 -0.14455 -0.75349 0.22480 D6 56.6745 57.2563 57.6808 0.14455 0.75349 -0.22480 =========================================================================================== TABLE S7: -------- Contributions for glycine-Ip frequencies MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ 65.1082 65.8199 66.83109 0.6270 1.6407 -1.7523 217.9295 212.7857 209.36607 0.0069 -7.5849 -1.4033 259.7673 257.9311 256.82751 1.1927 -2.6190 -1.1630 468.0475 468.7510 469.13950 1.9267 -0.9556 -3.4889 514.6292 514.6906 514.97275 1.3773 -3.4493 -4.9482 639.2404 639.7428 641.15895 2.2288 -3.4841 -1.6692 657.0284 654.7156 652.80101 1.6063 -9.7606 -5.4104 842.9370 839.2056 838.02197 1.7887 -9.2414 -4.0041 925.4859 923.2826 921.94637 2.2887 -5.5143 -3.0047 955.7525 941.9090 935.35328 -0.7265 -22.4904 6.5789 1141.6300 1140.7105 1140.13445 3.4197 -6.4171 0.3433 1181.3425 1181.1267 1181.61260 3.0950 -5.7774 -1.9288 1194.7642 1193.6103 1192.85537 2.5234 -0.1776 -3.5231 1317.2337 1314.1524 1312.36961 2.3006 -8.0035 6.5198 1398.9459 1397.1269 1395.92527 1.6020 -4.1020 -2.0248 1420.7206 1417.7748 1416.45393 3.6100 -8.2195 1.0722 1472.6032 1471.0168 1469.95669 1.4714 1.5178 -3.5049 1677.2835 1676.3676 1675.79280 1.9051 -5.9308 3.2330 1826.9211 1820.1571 1817.62839 5.1835 -19.2425 4.4416 3099.9713 3100.0821 3099.81285 5.5119 -5.7326 -37.8971 3148.3242 3150.8547 3152.13531 5.6582 -4.6709 -45.9964 3537.4173 3545.5591 3549.78059 7.6248 -5.7545 -35.9223 3622.3879 3631.2571 3636.41087 8.0107 -4.7355 -47.2054 3770.0648 3772.4570 3773.55477 5.4869 -20.2277 3.8552 ========================================================================================== TABLE S8: -------- Contributions for glycine-IIn frequencies MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ 95.4318 88.8646 84.91126 -0.7093 -11.4234 -0.3254 268.5934 261.7469 257.75404 0.4373 -10.8489 -5.7184 327.1724 323.2053 321.38541 1.1903 -6.1585 -2.3827 510.5721 511.9105 512.69198 2.0513 -0.7273 -2.8838 558.9397 556.8901 555.34162 1.7029 -4.3709 -2.1422 657.5214 654.8886 653.30944 2.1783 -7.6057 -4.4955 839.8596 833.6525 830.51723 0.5438 -9.6402 -0.6795 869.9215 866.7279 865.72395 2.8182 -7.7577 -22.4360 903.0637 898.5339 896.44739 1.4613 -7.7695 -5.5665 960.7063 953.1620 948.96668 0.4358 -12.3117 3.4974 1093.7227 1097.2343 1099.40581 4.4390 -3.0884 -13.7418 1172.7185 1173.2382 1173.58387 2.4686 1.2841 -0.9155 1247.3443 1242.1285 1239.49656 3.1065 -12.4483 0.2523 1332.6608 1334.8429 1335.79300 2.9968 1.4789 -4.9857 1377.9291 1375.1874 1373.70219 1.9436 -5.2242 1.1817 1437.8641 1427.1739 1421.10867 1.9782 -21.2727 5.2319 1484.2420 1482.2700 1481.00670 1.6646 1.8307 -5.2351 1662.0607 1662.2805 1662.42859 1.7048 -1.7100 3.7505 1855.2884 1846.4618 1842.79104 5.2735 -24.1272 6.6912 3106.2314 3107.0787 3107.19737 5.8593 -4.2592 -37.6553 3163.4741 3166.5482 3168.23783 6.0468 -3.5478 -46.3244 3498.4241 3501.4300 3502.69979 3.4256 -21.7556 60.3476 3562.2664 3568.8265 3573.20317 7.3284 -6.9777 -34.4453 3656.5343 3663.4395 3666.84538 7.6886 -7.0275 -41.8581 ========================================================================================== TABLE S9: -------- Contributions for glycine-IVn frequencies MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ 98.8145 98.9644 99.11632 0.6189 -1.4485 -2.3698 196.4503 192.3590 189.38417 -0.2056 -3.6307 -2.6713 285.0459 284.7218 284.47336 1.4095 -2.1184 -2.0824 469.2638 470.5627 471.57300 2.1839 -0.6462 -4.0280 528.3563 527.0247 526.37254 1.3342 -4.2745 -5.1157 630.4066 630.2740 630.45983 1.9817 -4.7181 -2.8745 672.1645 668.8168 666.58243 1.5213 -9.2868 -3.7200 859.9069 853.1373 851.92893 2.6490 -15.8312 -6.6748 872.2153 860.2125 852.42332 -3.0864 -16.1448 12.7581 1039.9240 1036.3803 1034.35845 1.6855 -7.8341 -0.0103 1128.6006 1130.3997 1131.68740 4.0179 -4.0811 -12.2312 1158.0385 1155.8585 1155.07787 2.8732 -5.6322 5.4116 1232.6534 1231.6860 1231.37651 2.7148 -4.2713 0.1598 1277.0096 1275.3043 1273.79597 1.9212 -3.9331 -3.2649 1344.2181 1339.1446 1336.27904 2.3644 -12.0509 7.3034 1467.3930 1465.0057 1463.58631 3.2304 -6.8921 -0.3659 1511.0664 1508.8980 1507.43859 2.0247 -0.8588 -5.9057 1641.9083 1640.3443 1639.60648 1.6224 -3.0928 4.5777 1830.9324 1824.1068 1821.54097 4.9683 -18.7727 3.5446 3031.2849 3034.1138 3035.65046 5.4644 -1.4036 -40.6379 3133.9063 3133.4579 3132.73960 4.9871 -5.7045 -43.3187 3541.3305 3547.1127 3550.12916 7.6865 -9.0258 -32.4992 3645.1249 3652.2879 3656.90871 8.4096 -7.6680 -44.7820 3770.6200 3773.3474 3774.62133 5.5739 -19.8312 4.2964 ========================================================================================== TABLE S10: --------- Contributions for glycine-IIIp frequencies MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ 16.3242 13.9423 12.20416 0.8538 -7.2675 -9.8687 261.6730 253.9895 248.96886 0.0918 -9.7378 -1.5420 268.8681 267.1293 265.87196 1.1190 -2.2632 -1.7625 504.4791 504.9635 505.15482 2.0878 -1.7177 -3.2202 522.6506 521.6200 521.01545 1.4519 -2.8934 -4.3616 596.8197 597.9825 598.57967 2.1687 -1.5988 -1.7058 692.1919 690.2226 689.64378 1.6434 -8.7997 -7.8548 820.7385 816.4061 814.84719 1.7851 -9.5099 -3.2081 917.0970 915.5226 918.28473 2.2785 -4.5656 -2.7845 930.3097 913.6944 901.78609 -1.1940 -24.633 8.2383 1163.3312 1163.6777 1164.08623 3.6046 -7.0248 -12.0630 1180.4428 1177.5543 1175.46958 2.3734 -6.5951 11.6446 1200.2256 1199.1908 1199.31668 2.3602 -0.9804 -3.0171 1361.6199 1360.7435 1360.19785 3.0697 -4.8999 -1.2918 1378.2588 1374.8094 1373.09605 3.3348 -9.2164 3.7009 1399.2380 1396.9721 1395.38587 1.6617 -4.0159 -2.7908 1471.2093 1470.0525 1469.33665 1.5936 2.6419 -3.8403 1675.9594 1674.8012 1674.04389 1.8538 -4.9156 3.0162 1824.0685 1815.7609 1812.46301 5.0612 -21.2223 3.3116 3104.3336 3104.5671 3104.30555 5.5612 -5.8521 -36.3383 3152.1334 3155.2529 3156.83485 5.7010 -4.2135 -44.1293 3547.6523 3556.2717 3560.95829 7.7211 -5.8022 -36.8337 3636.5578 3646.3068 3652.14863 8.1311 -4.6233 -48.0658 3762.0197 3764.0447 3764.78100 5.3673 -20.0919 6.9895 ========================================================================================== TABLE S11: --------- Contributions for glycine-Vn frequencies MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ 65.1152 66.6129 67.14168 0.3482 2.4039 0.9254 238.7666 238.0937 237.96692 0.0123 0.1487 -3.6089 290.0114 290.9905 291.57940 1.3142 -0.0082 -3.7187 453.6240 455.9125 457.41292 2.1054 0.9522 -5.0089 550.9326 550.4978 550.24795 1.7880 -3.7781 -2.8319 602.1775 601.7950 601.59859 1.5150 -5.1433 -5.4581 706.7140 704.0652 702.19583 2.1036 -8.5190 -2.5820 848.4602 842.5807 840.80276 1.6944 -12.1575 -4.6678 867.8668 857.3273 851.33286 -1.2740 -15.4322 7.4696 1036.4849 1033.0211 1031.52365 1.6168 -8.7103 -0.2446 1095.6315 1095.0647 1094.48307 3.1335 -6.1510 -8.3896 1148.1950 1149.4767 1150.82435 3.4945 -2.6209 -2.8600 1235.7840 1234.3803 1233.71990 2.1071 -3.7675 4.8848 1307.1128 1304.4780 1302.39737 2.2855 -6.0115 -2.3866 1366.9653 1364.0804 1362.53448 3.2005 -9.6836 3.8852 1442.8518 1440.8379 1439.80882 2.8060 -6.0065 -1.1577 1509.0028 1507.4854 1506.27940 2.0211 0.4919 -6.7144 1652.7789 1652.1517 1651.84203 1.7087 -2.5448 3.6979 1833.9923 1826.1662 1823.05454 5.0643 -20.4156 4.5099 3019.9731 3021.9849 3022.80809 4.8154 -1.7049 -40.0525 3167.8936 3168.9999 3169.25286 5.7026 -5.4702 -41.1588 3542.7870 3550.1397 3554.13849 7.8558 -7.3971 -34.9013 3639.5920 3647.3184 3652.16377 8.2984 -6.9786 -46.0046 3771.2354 3773.0956 3773.76903 5.3875 -20.6659 6.4659 ========================================================================================== TABLE S12: --------- Contributions for glycine-VIp frequencies MP2/VTZ MP2/VQZ MP2/CBS CV diff (T) ------------------------------------------------------------------------------------------ 77.9687 81.1694 83.35202 0.6088 2.7489 -2.4998 207.3706 204.3299 200.63185 -0.2003 -5.5049 -1.6424 262.7331 261.3555 260.45388 1.2013 -2.8141 -1.3722 462.9639 470.6109 472.92224 1.3057 1.7690 -5.8836 471.4966 471.2041 470.79075 1.8484 -3.4154 -3.8652 571.1337 572.4156 572.32455 1.5103 -1.5047 -5.2782 651.9747 651.9979 651.24516 2.4074 -5.4890 -1.7295 849.9288 847.1968 845.93787 2.1793 -8.4608 -3.1782 928.9064 927.9908 926.76108 2.3253 -4.5791 -3.4357 955.9989 943.0931 934.89242 -0.6709 -21.5468 6.7788 1151.6999 1148.5017 1146.17281 3.3776 -11.1037 -2.6613 1185.1699 1184.3188 1184.02346 3.0598 -7.7310 -3.9625 1192.7889 1193.2389 1193.61889 2.5254 1.4090 -3.7806 1296.0499 1293.7964 1292.13395 1.7881 -7.8088 11.6461 1394.5957 1393.3681 1393.58327 3.1700 -4.0478 1.3454 1406.6813 1406.5914 1405.88853 1.6881 -2.3760 -2.6761 1477.9551 1477.2631 1477.11929 1.6775 1.7750 -4.5093 1677.6537 1676.9780 1676.68368 1.9077 -5.5555 3.2301 1853.7360 1847.9860 1844.99648 5.4797 -19.7800 8.7153 3072.7283 3073.6416 3074.76611 5.4579 -4.3282 -38.4731 3121.9759 3125.4865 3128.28014 5.6674 -3.3246 -47.2710 3535.9242 3543.6461 3548.78018 7.5701 -6.2094 -34.5320 3619.6044 3628.0160 3635.17275 7.9519 -5.2210 -45.5455 3822.9871 3823.7975 3824.80327 5.8489 -24.9318 -7.0848 ========================================================================================== TABLE S13: --------- Contributions for glycine-Ip harmonic IR intensities CCSD(T)/VTZ CV diff MP2/(QZ-TZ) ---------------------------------------------------------------- 5.6158 0.0975 -0.6142 0.0136 43.7131 0.0698 0.5913 -0.0682 8.9491 0.1025 0.4600 0.734 30.0279 0.1926 -0.0265 0.6428 30.0989 0.5582 -1.0691 -0.7437 9.0975 -0.2207 -1.6988 -1.296 89.1915 0.0134 -1.0905 0.2026 63.3187 4.8431 8.5906 11.7318 1.5987 0.1583 -0.2067 0.1203 135.9252 -2.5721 -29.1014 -15.4015 138.8066 3.6369 29.1853 25.9024 139.9215 -4.4871 -12.4090 -16.7698 1.1853 0.0201 -0.0562 0.028 9.7776 0.4316 2.9180 0.8135 0.1985 -0.0119 -0.0659 -0.0571 26.5398 1.1263 -3.5853 -1.3948 10.8848 0.5307 1.2660 1.1011 15.8332 0.4004 0.2746 0.8052 244.9557 1.3744 19.6316 11.0421 15.1039 -0.1324 -0.0271 -0.23 6.9265 -0.2426 -1.3924 -1.1922 1.4152 0.2481 0.8676 1.4658 2.7216 0.5291 4.1076 3.5191 61.0914 1.1046 2.7567 5.3963 ================================================================ TABLE S14: --------- Contributions for glycine-IIn harmonic IR intensities CCSD(T)/VTZ CV diff MP2/(QZ-TZ) ---------------------------------------------------------------- 2.9653 -0.0406 -0.5026 -0.3530 16.4922 -0.1346 -0.2841 -0.1953 18.9748 0.0004 -0.3741 -0.4921 2.2713 -0.0099 0.1881 0.1571 6.5638 -0.1359 0.2985 0.0797 6.9802 -0.0314 -0.5103 -0.1012 42.1269 4.6472 6.4293 11.4837 55.6584 -0.5884 -4.8470 -4.4654 60.0789 0.2560 6.1904 3.2059 71.4727 -2.7484 -11.2662 -9.2610 10.1644 -0.0569 2.4746 1.1548 2.1252 0.0113 -0.0802 0.0190 15.9247 -0.4113 4.4844 2.1612 9.0234 -0.0744 1.8177 0.6172 5.375 -0.0550 3.9785 1.4670 368.2093 3.2718 -9.6355 -2.6253 5.1204 -0.0649 -0.0195 -0.2883 30.3339 0.6673 -1.6157 -0.2338 289.5709 2.1502 34.8352 18.8479 12.5614 -0.2814 -1.7597 -1.3197 7.2939 -0.2782 -1.6738 -1.3286 221.4732 2.8399 5.0300 1.1758 27.1847 0.1709 0.2095 0.0992 9.883 0.9208 4.7844 4.3641 ================================================================ TABLE S15: --------- Contributions for glycine-IVn harmonic IR intensities CCSD(T)/VTZ CV diff MP2/(QZ-TZ) ---------------------------------------------------------------- 2.6843 0.0509 0.2044 0.2706 50.1390 0.0005 -1.4933 -1.1927 0.6780 -0.0678 -0.1895 -0.1298 12.7542 0.1711 -0.0106 0.1365 26.1171 0.6360 2.0323 0.9715 42.5767 0.1340 -0.1004 -0.5494 76.2149 -0.5616 -7.1882 -3.0930 6.9011 0.6897 1.8198 6.0253 150.5675 2.5722 -12.3851 -3.7478 11.0041 -0.9996 -3.5690 -2.5956 24.5277 0.0192 21.6626 6.9440 195.7936 0.5609 0.9852 6.0421 58.8085 -1.1576 -2.8821 -2.0917 1.9923 -0.0169 0.0865 -0.0062 27.0735 0.6414 2.7196 0.2129 30.5111 1.6898 -3.4947 -0.1867 9.6134 0.1627 2.1116 0.9779 51.5616 0.6710 1.4881 0.9935 236.7189 1.5534 17.7550 10.8563 35.8218 -0.2951 -2.5237 -1.9002 13.3051 -0.1935 -2.4094 -1.5510 3.8233 0.3506 0.8044 1.2657 6.9150 0.8468 5.7202 4.8639 67.1260 1.2712 2.8095 5.6926 ================================================================ TABLE S16: --------- Contributions for glycine-IIIp harmonic IR intensities CCSD(T)/VTZ CV diff MP2/(QZ-TZ) ---------------------------------------------------------------- 0.0000 0.0003 -0.0013 0.0005 43.3252 0.1674 1.8680 0.7126 2.4085 0.0015 -0.0735 0.0427 12.4257 0.1542 0.7233 0.7215 21.8423 0.4340 -1.2787 -0.7520 52.4427 -0.0281 -2.6254 -1.0029 102.0442 0.0494 -2.3211 -0.8666 54.5876 4.7026 13.7133 14.9548 1.6699 0.1835 -0.1587 0.1688 160.4653 -2.1983 -27.2204 -15.5704 18.6555 0.3667 -10.3551 -2.3163 207.5044 -0.8077 20.2711 7.9031 1.1629 0.0165 -0.1001 -0.0142 19.1605 -0.7328 16.9299 5.6615 47.7699 2.3806 -15.1995 -4.7893 0.1340 -0.0117 -0.0565 -0.0495 1.7465 0.0080 0.4925 0.1243 25.1053 0.4584 1.7809 1.8274 244.8903 1.4597 26.4498 14.7155 13.8148 -0.1511 -0.2459 -0.3280 5.7644 -0.2229 -1.2740 -1.0760 1.6499 0.2415 0.8860 1.4621 2.8368 0.5472 4.2321 3.6676 64.6670 1.1007 2.7127 4.8338 ================================================================ TABLE S17: --------- Contributions for glycine-Vn harmonic IR intensities CCSD(T)/VTZ CV diff MP2/(QZ-TZ) ---------------------------------------------------------------- 2.1460 -0.0013 0.1386 0.0177 30.6790 0.4304 -0.4708 -0.2035 15.0135 -0.2808 -1.2683 -0.7029 4.7912 0.1939 0.4173 0.3317 29.4568 0.1246 -1.1641 -1.1216 65.6731 0.0148 -2.5531 -2.2543 74.9324 0.2535 -3.2855 -0.1384 11.6864 11.5113 0.7653 -3.0289 122.2291 -8.3383 -4.6664 7.7362 23.5566 -1.5924 -7.7022 -5.6027 20.6167 2.4331 6.4213 7.6682 133.7711 -1.0458 4.9851 0.4969 77.9842 -1.2773 -1.1055 -0.9705 5.1604 -0.1079 0.7556 0.2937 34.5784 0.8403 5.7133 2.9063 43.2673 1.3065 -0.5874 -0.0367 3.0439 0.1352 0.7515 0.4947 30.7146 0.6457 0.8938 1.4932 263.6110 1.4933 28.9960 16.3266 41.6209 -0.1923 -4.1705 -2.6653 8.0090 -0.2673 -1.8031 -1.3077 0.9316 0.1940 0.4352 0.8390 3.3536 0.6137 4.4934 3.8507 66.3694 1.1873 2.9863 5.7622 ================================================================ TABLE S18: --------- Contributions for glycine-VIp harmonic IR intensities CCSD(T)/VTZ CV diff MP2/(QZ-TZ) ---------------------------------------------------------------- 7.9726 0.1306 -1.4011 -0.3912 56.0126 -0.0231 0.9802 0.4399 26.7729 0.2084 -0.4458 0.4988 83.0308 0.7412 0.4106 0.2185 1.3300 -0.0039 0.2592 0.1409 8.0765 -0.0350 0.2726 1.2832 12.9859 0.0421 0.2672 0.3690 15.9706 2.4343 7.5976 7.2813 0.6579 0.0895 -0.0772 0.0821 174.4895 -0.2765 -25.1111 -9.7236 21.0773 -1.3622 11.2569 5.4682 14.4147 -0.5754 -1.6140 -1.1776 0.6409 0.0112 0.0725 0.1022 320.7667 1.6181 7.1698 3.1120 53.6613 1.1587 -11.6287 -5.9038 0.3177 -0.0141 -0.1382 -0.1163 5.7577 0.2236 1.5442 1.0061 18.3845 0.4032 0.2751 0.9202 198.2678 1.4750 19.3894 11.3841 23.9842 -0.1144 0.3958 0.0412 10.9788 -0.3110 -2.2481 -1.8393 2.3884 0.3050 1.1038 1.7545 3.9387 0.5875 4.2919 3.7360 47.3579 0.9528 1.6110 3.8814 ================================================================ BEST-ESTIMATED ANHARMONIC FREQUENCIES (1/CM) AND IR INTENSITIES (KM/MOL) ------------- Glycine-d0 Ip ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 93.06 1.000 2(1) 202.67 41.782 3(1) 255.38 9.845 4(1) 461.20 28.664 5(1) 493.89 34.468 6(1) 633.04 4.228 7(1) 603.23 74.539 8(1) 802.40 118.348 9(1) 906.86 2.084 10(1) 863.45 59.166 11(1) 1102.74 193.146 12(1) 1144.21 67.513 13(1) 1163.93 0.387 14(1) 1285.95 18.192 15(1) 1353.48 0.050 16(1) 1387.22 15.151 17(1) 1435.26 8.059 18(1) 1612.48 17.335 19(1) 1773.64 174.211 20(1) 2947.19 14.225 21(1) 2961.44 5.646 22(1) 3367.27 3.049 23(1) 3418.46 8.175 24(1) 3575.12 58.594 1(2) 197.60 0.303 2(2) 393.04 0.941 3(2) 514.26 0.316 4(2) 922.76 2.075 5(2) 987.56 0.896 6(2) 1266.10 0.186 7(2) 1174.39 9.489 8(2) 1587.88 0.587 9(2) 1815.97 9.912 10(2) 1702.24 1.164 11(2) 2199.11 0.754 12(2) 2276.53 0.529 13(2) 2325.56 0.096 14(2) 2536.05 0.379 15(2) 2701.62 0.034 16(2) 2737.34 0.435 17(2) 2843.69 0.334 18(2) 3219.91 0.009 19(2) 3526.99 2.811 20(2) 5790.78 0.264 21(2) 5865.74 0.558 22(2) 6607.88 0.889 23(2) 6749.19 0.856 24(2) 6986.54 5.002 2(1) 1(1) 318.96 1.626 3(1) 1(1) 350.98 0.077 3(1) 2(1) 463.26 0.016 4(1) 1(1) 554.97 5.199 4(1) 2(1) 666.42 0.053 4(1) 3(1) 717.66 0.117 5(1) 1(1) 584.61 0.960 5(1) 2(1) 693.74 0.213 5(1) 3(1) 750.23 0.003 5(1) 4(1) 951.95 0.000 6(1) 1(1) 730.46 0.338 6(1) 2(1) 836.52 0.028 6(1) 3(1) 889.45 0.871 6(1) 4(1) 1094.06 0.058 6(1) 5(1) 1129.83 0.004 7(1) 1(1) 700.14 0.188 7(1) 2(1) 805.16 0.036 7(1) 3(1) 859.13 0.079 7(1) 4(1) 1064.65 0.001 7(1) 5(1) 1089.99 12.352 7(1) 6(1) 1234.39 0.079 8(1) 1(1) 896.25 0.001 8(1) 2(1) 1007.51 0.535 8(1) 3(1) 1057.12 0.126 8(1) 4(1) 1261.10 0.150 8(1) 5(1) 1294.96 0.002 8(1) 6(1) 1435.75 2.238 8(1) 7(1) 1405.64 0.000 9(1) 1(1) 1001.90 0.645 9(1) 2(1) 1117.76 0.271 9(1) 3(1) 1163.45 0.012 9(1) 4(1) 1366.84 0.000 9(1) 5(1) 1401.55 7.133 9(1) 6(1) 1539.80 0.023 9(1) 7(1) 1510.65 0.038 9(1) 8(1) 1707.73 0.131 10(1) 1(1) 958.28 0.039 10(1) 2(1) 1062.35 1.070 10(1) 3(1) 1117.28 5.422 10(1) 4(1) 1319.19 3.817 10(1) 5(1) 1355.42 0.002 10(1) 6(1) 1494.04 1.143 10(1) 7(1) 1466.22 0.007 10(1) 8(1) 1674.69 9.600 10(1) 9(1) 1767.69 0.090 11(1) 1(1) 1195.71 0.047 11(1) 2(1) 1306.19 0.377 11(1) 3(1) 1355.86 0.303 11(1) 4(1) 1562.38 0.021 11(1) 5(1) 1594.72 0.021 11(1) 6(1) 1733.78 0.789 11(1) 7(1) 1701.36 0.054 11(1) 8(1) 1902.92 1.127 11(1) 9(1) 2008.10 0.008 11(1) 10(1) 1958.50 0.738 12(1) 1(1) 1233.99 1.144 12(1) 2(1) 1345.37 0.052 12(1) 3(1) 1396.82 1.227 12(1) 4(1) 1600.73 0.244 12(1) 5(1) 1634.29 0.063 12(1) 6(1) 1773.82 76.318 12(1) 7(1) 1739.56 0.029 12(1) 8(1) 1940.06 0.386 12(1) 9(1) 2047.36 0.008 12(1) 10(1) 1996.25 1.426 12(1) 11(1) 2233.12 1.607 13(1) 1(1) 1255.32 1.662 13(1) 2(1) 1355.59 0.266 13(1) 3(1) 1422.14 0.009 13(1) 4(1) 1625.21 0.001 13(1) 5(1) 1657.72 1.366 13(1) 6(1) 1796.87 0.011 13(1) 7(1) 1766.74 0.080 13(1) 8(1) 1964.31 0.051 13(1) 9(1) 2070.68 0.009 13(1) 10(1) 2024.22 0.067 13(1) 11(1) 2264.15 0.018 13(1) 12(1) 2299.65 0.015 14(1) 1(1) 1366.32 0.001 14(1) 2(1) 1475.23 0.001 14(1) 3(1) 1528.51 0.038 14(1) 4(1) 1731.56 5.676 14(1) 5(1) 1765.32 0.009 14(1) 6(1) 1904.24 0.701 14(1) 7(1) 1868.24 0.003 14(1) 8(1) 2072.73 0.134 14(1) 9(1) 2177.35 0.007 14(1) 10(1) 2133.95 0.241 14(1) 11(1) 2368.46 0.619 14(1) 12(1) 2406.35 0.810 14(1) 13(1) 2433.52 0.002 15(1) 1(1) 1445.68 1.528 15(1) 2(1) 1550.80 0.259 15(1) 3(1) 1609.10 0.010 15(1) 4(1) 1815.87 0.008 15(1) 5(1) 1846.71 0.099 15(1) 6(1) 1986.24 0.009 15(1) 7(1) 1956.17 0.018 15(1) 8(1) 2153.62 0.019 15(1) 9(1) 2258.62 0.052 15(1) 10(1) 2211.09 0.142 15(1) 11(1) 2453.15 0.016 15(1) 12(1) 2491.94 0.003 15(1) 13(1) 2511.37 0.098 15(1) 14(1) 2623.19 0.000 16(1) 1(1) 1468.78 0.241 16(1) 2(1) 1580.16 0.012 16(1) 3(1) 1632.05 1.029 16(1) 4(1) 1838.93 0.327 16(1) 5(1) 1866.95 0.013 16(1) 6(1) 2005.85 0.004 16(1) 7(1) 1980.36 0.005 16(1) 8(1) 2172.42 0.262 16(1) 9(1) 2279.50 0.026 16(1) 10(1) 2239.73 0.871 16(1) 11(1) 2474.96 0.517 16(1) 12(1) 2511.80 0.333 16(1) 13(1) 2533.18 0.000 16(1) 14(1) 2637.94 0.365 16(1) 15(1) 2721.86 0.008 17(1) 1(1) 1531.37 0.009 17(1) 2(1) 1641.46 0.044 17(1) 3(1) 1691.10 0.051 17(1) 4(1) 1896.40 0.008 17(1) 5(1) 1930.42 0.174 17(1) 6(1) 2068.50 0.012 17(1) 7(1) 2036.98 0.063 17(1) 8(1) 2237.33 0.079 17(1) 9(1) 2338.54 0.201 17(1) 10(1) 2297.74 0.038 17(1) 11(1) 2536.47 0.004 17(1) 12(1) 2575.89 0.068 17(1) 13(1) 2597.42 0.041 17(1) 14(1) 2706.93 0.024 17(1) 15(1) 2784.68 0.001 17(1) 16(1) 2810.15 0.151 18(1) 1(1) 1720.08 0.566 18(1) 2(1) 1832.38 0.475 18(1) 3(1) 1881.62 0.030 18(1) 4(1) 2086.10 0.006 18(1) 5(1) 2119.17 0.037 18(1) 6(1) 2259.29 0.003 18(1) 7(1) 2228.20 0.010 18(1) 8(1) 2424.19 0.001 18(1) 9(1) 2530.11 0.218 18(1) 10(1) 2470.69 0.044 18(1) 11(1) 2725.76 0.110 18(1) 12(1) 2764.42 0.077 18(1) 13(1) 2784.82 0.187 18(1) 14(1) 2896.25 0.031 18(1) 15(1) 2967.95 0.879 18(1) 16(1) 3003.51 2.952 18(1) 17(1) 3060.37 0.011 19(1) 1(1) 1866.03 0.223 19(1) 2(1) 1975.16 0.001 19(1) 3(1) 2029.38 0.250 19(1) 4(1) 2234.92 0.106 19(1) 5(1) 2266.74 0.034 19(1) 6(1) 2399.78 0.038 19(1) 7(1) 2375.76 0.009 19(1) 8(1) 2576.28 0.301 19(1) 9(1) 2677.43 0.003 19(1) 10(1) 2637.94 0.097 19(1) 11(1) 2875.23 0.410 19(1) 12(1) 2911.26 0.341 19(1) 13(1) 2936.62 0.037 19(1) 14(1) 3042.80 0.611 19(1) 15(1) 3126.96 0.005 19(1) 16(1) 3148.62 0.036 19(1) 17(1) 3208.16 0.024 19(1) 18(1) 3398.61 0.014 20(1) 1(1) 3017.34 0.162 20(1) 2(1) 3124.38 0.005 20(1) 3(1) 3180.01 0.017 20(1) 4(1) 3385.14 0.013 20(1) 5(1) 3416.00 0.001 20(1) 6(1) 3556.45 0.009 20(1) 7(1) 3525.13 0.001 20(1) 8(1) 3725.31 0.067 20(1) 9(1) 3825.84 0.108 20(1) 10(1) 3785.67 0.031 20(1) 11(1) 4027.33 0.053 20(1) 12(1) 4063.61 0.362 20(1) 13(1) 4081.04 0.150 20(1) 14(1) 4197.19 0.009 20(1) 15(1) 4271.58 0.018 20(1) 16(1) 4310.33 0.207 20(1) 17(1) 4327.69 0.183 20(1) 18(1) 4544.32 0.005 20(1) 19(1) 4695.67 0.028 21(1) 1(1) 3058.23 0.413 21(1) 2(1) 3163.38 0.270 21(1) 3(1) 3221.17 0.000 21(1) 4(1) 3426.36 0.000 21(1) 5(1) 3456.98 0.202 21(1) 6(1) 3597.65 0.010 21(1) 7(1) 3565.98 0.053 21(1) 8(1) 3767.05 0.000 21(1) 9(1) 3867.03 0.010 21(1) 10(1) 3827.20 0.018 21(1) 11(1) 4068.63 0.001 21(1) 12(1) 4104.54 0.251 21(1) 13(1) 4124.07 0.073 21(1) 14(1) 4233.52 0.016 21(1) 15(1) 4316.20 0.060 21(1) 16(1) 4339.30 0.109 21(1) 17(1) 4378.07 0.233 21(1) 18(1) 4589.50 0.045 21(1) 19(1) 4736.65 0.030 21(1) 20(1) 5768.67 0.564 22(1) 1(1) 3432.33 0.007 22(1) 2(1) 3542.45 0.036 22(1) 3(1) 3599.24 0.014 22(1) 4(1) 3803.59 0.002 22(1) 5(1) 3837.08 0.002 22(1) 6(1) 3975.26 0.002 22(1) 7(1) 3945.87 0.005 22(1) 8(1) 4146.97 0.040 22(1) 9(1) 4247.82 0.030 22(1) 10(1) 4214.14 0.288 22(1) 11(1) 4443.69 0.054 22(1) 12(1) 4482.60 0.176 22(1) 13(1) 4503.64 0.001 22(1) 14(1) 4614.43 0.061 22(1) 15(1) 4692.47 0.123 22(1) 16(1) 4718.15 0.083 22(1) 17(1) 4777.01 0.035 22(1) 18(1) 4931.95 0.027 22(1) 19(1) 5116.08 0.037 22(1) 20(1) 6265.12 0.001 22(1) 21(1) 6306.15 0.008 23(1) 1(1) 3508.79 0.379 23(1) 2(1) 3618.38 0.643 23(1) 3(1) 3675.30 0.000 23(1) 4(1) 3879.64 0.003 23(1) 5(1) 3913.03 0.014 23(1) 6(1) 4051.18 0.000 23(1) 7(1) 4021.86 0.002 23(1) 8(1) 4222.79 0.113 23(1) 9(1) 4324.33 0.008 23(1) 10(1) 4290.61 0.660 23(1) 11(1) 4520.21 0.019 23(1) 12(1) 4559.17 0.136 23(1) 13(1) 4580.28 0.085 23(1) 14(1) 4690.53 0.077 23(1) 15(1) 4770.57 0.623 23(1) 16(1) 4794.37 0.148 23(1) 17(1) 4853.19 0.073 23(1) 18(1) 5022.29 1.512 23(1) 19(1) 5191.90 0.028 23(1) 20(1) 6341.26 0.001 23(1) 21(1) 6382.05 0.018 23(1) 22(1) 6611.58 2.076 24(1) 1(1) 3666.37 0.019 24(1) 2(1) 3778.58 0.032 24(1) 3(1) 3831.50 0.045 24(1) 4(1) 4034.48 0.096 24(1) 5(1) 4063.78 0.459 24(1) 6(1) 4206.52 0.091 24(1) 7(1) 4170.80 0.585 24(1) 8(1) 4373.93 0.121 24(1) 9(1) 4481.83 0.001 24(1) 10(1) 4437.63 0.102 24(1) 11(1) 4676.03 0.032 24(1) 12(1) 4713.54 0.043 24(1) 13(1) 4739.14 0.001 24(1) 14(1) 4830.86 0.669 24(1) 15(1) 4928.79 0.000 24(1) 16(1) 4946.28 0.412 24(1) 17(1) 5010.64 0.016 24(1) 18(1) 5200.05 0.000 24(1) 19(1) 5347.17 0.698 24(1) 20(1) 6498.96 0.030 24(1) 21(1) 6540.14 0.000 24(1) 22(1) 6917.56 0.002 24(1) 23(1) 6993.54 0.000 ------------- Glycine-d0 IIn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 53.44 1.998 2(1) 232.33 12.988 3(1) 304.42 19.495 4(1) 506.01 1.884 5(1) 542.76 6.619 6(1) 637.62 5.569 7(1) 785.09 82.568 8(1) 783.97 45.793 9(1) 851.10 66.959 10(1) 895.69 38.485 11(1) 1060.91 13.222 12(1) 1157.91 2.296 13(1) 1181.64 18.841 14(1) 1312.02 8.684 15(1) 1325.46 15.440 16(1) 1364.48 194.666 17(1) 1432.05 4.764 18(1) 1599.10 15.159 19(1) 1793.21 197.965 20(1) 2955.81 11.829 21(1) 2975.71 6.901 22(1) 3316.51 215.226 23(1) 3384.24 357.161 24(1) 3453.74 8.843 1(2) 85.04 1.196 2(2) 456.38 1.820 3(2) 605.08 1.333 4(2) 1011.24 0.108 5(2) 1086.01 0.164 6(2) 1258.51 2.801 7(2) 1538.07 3.480 8(2) 1523.46 44.475 9(2) 1693.14 4.945 10(2) 1793.40 2.151 11(2) 2111.04 0.091 12(2) 2309.60 0.387 13(2) 2353.98 2.086 14(2) 2603.08 0.077 15(2) 2630.83 0.099 16(2) 2677.75 1.280 17(2) 2851.38 0.068 18(2) 3197.82 0.681 19(2) 3567.11 4.758 20(2) 5805.13 0.242 21(2) 5884.76 0.470 22(2) 6376.74 2.557 23(2) 6692.92 1.372 24(2) 6820.72 1.013 2(1) 1(1) 291.14 2.859 3(1) 1(1) 356.99 0.035 3(1) 2(1) 533.07 0.067 4(1) 1(1) 562.93 0.339 4(1) 2(1) 739.25 0.346 4(1) 3(1) 809.73 4.336 5(1) 1(1) 589.69 0.184 5(1) 2(1) 777.66 0.046 5(1) 3(1) 845.47 2.686 5(1) 4(1) 1046.79 0.076 6(1) 1(1) 679.93 0.054 6(1) 2(1) 860.02 1.900 6(1) 3(1) 934.44 0.285 6(1) 4(1) 1136.32 0.030 6(1) 5(1) 1169.86 0.027 7(1) 1(1) 840.61 1.864 7(1) 2(1) 1023.34 0.880 7(1) 3(1) 1086.21 0.892 7(1) 4(1) 1287.49 2.483 7(1) 5(1) 1326.28 2.498 7(1) 6(1) 1411.97 3.607 8(1) 1(1) 844.52 8.987 8(1) 2(1) 1008.08 0.916 8(1) 3(1) 1078.34 0.482 8(1) 4(1) 1289.56 2.920 8(1) 5(1) 1312.94 0.727 8(1) 6(1) 1409.37 0.405 8(1) 7(1) 1563.97 0.191 9(1) 1(1) 922.42 0.383 9(1) 2(1) 1087.86 0.417 9(1) 3(1) 1153.30 0.661 9(1) 4(1) 1355.81 52.758 9(1) 5(1) 1396.18 15.880 9(1) 6(1) 1478.99 0.487 9(1) 7(1) 1595.43 0.167 9(1) 8(1) 1620.49 3.963 10(1) 1(1) 938.45 4.371 10(1) 2(1) 1126.62 0.771 10(1) 3(1) 1206.08 0.080 10(1) 4(1) 1408.45 0.960 10(1) 5(1) 1448.78 0.778 10(1) 6(1) 1529.73 0.402 10(1) 7(1) 1681.62 1.375 10(1) 8(1) 1690.61 0.597 10(1) 9(1) 1751.01 51.971 11(1) 1(1) 1113.21 0.099 11(1) 2(1) 1291.17 0.070 11(1) 3(1) 1364.16 46.524 11(1) 4(1) 1565.63 0.217 11(1) 5(1) 1604.12 0.022 11(1) 6(1) 1688.75 0.288 11(1) 7(1) 1846.15 1.022 11(1) 8(1) 1847.33 0.009 11(1) 9(1) 1911.76 0.046 11(1) 10(1) 1962.23 0.047 12(1) 1(1) 1209.86 0.017 12(1) 2(1) 1396.11 73.535 12(1) 3(1) 1462.76 0.017 12(1) 4(1) 1661.77 0.046 12(1) 5(1) 1699.38 1.252 12(1) 6(1) 1785.46 8.884 12(1) 7(1) 1937.51 0.174 12(1) 8(1) 1943.39 0.066 12(1) 9(1) 2008.23 0.143 12(1) 10(1) 2057.61 0.221 12(1) 11(1) 2214.10 0.058 13(1) 1(1) 1234.20 0.199 13(1) 2(1) 1414.00 0.221 13(1) 3(1) 1485.73 3.371 13(1) 4(1) 1684.80 0.006 13(1) 5(1) 1720.92 0.194 13(1) 6(1) 1812.06 41.375 13(1) 7(1) 1959.46 1.345 13(1) 8(1) 1955.59 0.082 13(1) 9(1) 2026.38 0.788 13(1) 10(1) 2081.09 0.338 13(1) 11(1) 2241.58 0.221 13(1) 12(1) 2334.79 0.009 14(1) 1(1) 1379.69 0.247 14(1) 2(1) 1547.09 0.008 14(1) 3(1) 1613.31 0.020 14(1) 4(1) 1814.44 0.122 14(1) 5(1) 1852.95 0.026 14(1) 6(1) 1939.40 0.125 14(1) 7(1) 2092.92 0.143 14(1) 8(1) 2090.37 0.007 14(1) 9(1) 2155.83 0.062 14(1) 10(1) 2216.92 0.069 14(1) 11(1) 2363.73 0.039 14(1) 12(1) 2460.08 0.047 14(1) 13(1) 2490.00 0.006 15(1) 1(1) 1363.68 3.821 15(1) 2(1) 1551.57 0.015 15(1) 3(1) 1630.71 0.136 15(1) 4(1) 1832.07 0.051 15(1) 5(1) 1867.24 0.028 15(1) 6(1) 1953.66 0.063 15(1) 7(1) 2108.19 0.216 15(1) 8(1) 2115.57 0.004 15(1) 9(1) 2178.02 0.067 15(1) 10(1) 2219.79 0.047 15(1) 11(1) 2382.02 0.050 15(1) 12(1) 2473.88 0.084 15(1) 13(1) 2506.00 0.022 15(1) 14(1) 2633.95 0.021 16(1) 1(1) 1404.72 0.772 16(1) 2(1) 1576.31 0.022 16(1) 3(1) 1653.51 2.402 16(1) 4(1) 1860.48 0.205 16(1) 5(1) 1890.39 0.033 16(1) 6(1) 1978.80 0.225 16(1) 7(1) 2133.68 0.323 16(1) 8(1) 2110.42 0.349 16(1) 9(1) 2198.56 0.335 16(1) 10(1) 2253.25 0.092 16(1) 11(1) 2414.02 0.086 16(1) 12(1) 2505.32 0.004 16(1) 13(1) 2518.65 2.046 16(1) 14(1) 2659.96 0.009 16(1) 15(1) 2677.83 0.034 17(1) 1(1) 1492.14 0.168 17(1) 2(1) 1671.25 0.013 17(1) 3(1) 1742.32 0.001 17(1) 4(1) 1944.98 0.043 17(1) 5(1) 1980.19 0.201 17(1) 6(1) 2068.04 0.018 17(1) 7(1) 2223.12 0.026 17(1) 8(1) 2222.99 0.013 17(1) 9(1) 2289.46 0.057 17(1) 10(1) 2333.97 0.185 17(1) 11(1) 2498.24 0.072 17(1) 12(1) 2593.26 0.037 17(1) 13(1) 2619.62 0.111 17(1) 14(1) 2745.88 0.021 17(1) 15(1) 2760.49 0.058 17(1) 16(1) 2789.99 0.101 18(1) 1(1) 1664.17 0.642 18(1) 2(1) 1843.17 0.567 18(1) 3(1) 1913.97 0.027 18(1) 4(1) 2115.90 0.032 18(1) 5(1) 2153.07 0.043 18(1) 6(1) 2242.93 0.012 18(1) 7(1) 2386.84 0.036 18(1) 8(1) 2391.95 0.094 18(1) 9(1) 2451.35 0.062 18(1) 10(1) 2504.27 0.349 18(1) 11(1) 2668.52 0.146 18(1) 12(1) 2761.02 0.520 18(1) 13(1) 2790.84 0.008 18(1) 14(1) 2914.71 0.297 18(1) 15(1) 2931.88 0.368 18(1) 16(1) 2961.62 0.478 18(1) 17(1) 3049.75 0.069 19(1) 1(1) 1847.09 0.501 19(1) 2(1) 2025.83 0.092 19(1) 3(1) 2095.61 0.654 19(1) 4(1) 2295.63 0.111 19(1) 5(1) 2333.42 0.015 19(1) 6(1) 2415.72 0.014 19(1) 7(1) 2578.25 0.135 19(1) 8(1) 2581.17 0.013 19(1) 9(1) 2647.39 0.150 19(1) 10(1) 2693.88 0.034 19(1) 11(1) 2852.96 0.104 19(1) 12(1) 2948.22 0.028 19(1) 13(1) 2963.68 2.094 19(1) 14(1) 3101.81 0.292 19(1) 15(1) 3117.52 0.134 19(1) 16(1) 3139.53 0.079 19(1) 17(1) 3231.61 0.044 19(1) 18(1) 3403.20 0.033 20(1) 1(1) 2986.06 0.223 20(1) 2(1) 3164.25 0.016 20(1) 3(1) 3235.34 0.090 20(1) 4(1) 3438.65 0.087 20(1) 5(1) 3473.50 0.507 20(1) 6(1) 3562.14 0.004 20(1) 7(1) 3717.46 0.029 20(1) 8(1) 3711.95 0.019 20(1) 9(1) 3781.89 0.044 20(1) 10(1) 3832.77 0.121 20(1) 11(1) 3993.83 0.310 20(1) 12(1) 4083.24 0.073 20(1) 13(1) 4113.15 0.030 20(1) 14(1) 4237.27 0.010 20(1) 15(1) 4265.65 0.020 20(1) 16(1) 4282.22 0.007 20(1) 17(1) 4340.81 0.185 20(1) 18(1) 4542.03 0.015 20(1) 19(1) 4724.99 0.208 21(1) 1(1) 3027.12 0.565 21(1) 2(1) 3205.88 0.077 21(1) 3(1) 3278.62 0.002 21(1) 4(1) 3482.24 0.015 21(1) 5(1) 3516.92 0.184 21(1) 6(1) 3605.84 0.010 21(1) 7(1) 3761.06 0.012 21(1) 8(1) 3755.08 0.007 21(1) 9(1) 3825.41 0.004 21(1) 10(1) 3876.35 0.024 21(1) 11(1) 4038.07 0.095 21(1) 12(1) 4127.94 0.036 21(1) 13(1) 4156.68 0.036 21(1) 14(1) 4278.49 0.075 21(1) 15(1) 4296.92 0.054 21(1) 16(1) 4325.70 0.022 21(1) 17(1) 4393.42 0.314 21(1) 18(1) 4585.54 0.011 21(1) 19(1) 4768.90 0.135 21(1) 20(1) 5788.80 0.589 22(1) 1(1) 3367.51 6.297 22(1) 2(1) 3561.04 0.326 22(1) 3(1) 3621.69 2.700 22(1) 4(1) 3820.87 0.087 22(1) 5(1) 3860.49 0.010 22(1) 6(1) 3949.77 0.125 22(1) 7(1) 4104.64 0.192 22(1) 8(1) 4150.78 0.099 22(1) 9(1) 4180.66 0.070 22(1) 10(1) 4214.17 0.022 22(1) 11(1) 4371.78 0.074 22(1) 12(1) 4468.36 0.002 22(1) 13(1) 4486.69 1.100 22(1) 14(1) 4626.20 0.039 22(1) 15(1) 4633.35 0.015 22(1) 16(1) 4677.36 1.720 22(1) 17(1) 4755.61 0.005 22(1) 18(1) 4924.65 0.011 22(1) 19(1) 5104.01 0.156 22(1) 20(1) 6254.41 0.014 22(1) 21(1) 6298.40 0.001 23(1) 1(1) 3435.97 2.765 23(1) 2(1) 3612.16 0.133 23(1) 3(1) 3687.86 0.035 23(1) 4(1) 3889.84 0.013 23(1) 5(1) 3927.31 0.010 23(1) 6(1) 4014.22 0.012 23(1) 7(1) 4172.73 0.316 23(1) 8(1) 4165.71 0.085 23(1) 9(1) 4238.36 0.312 23(1) 10(1) 4290.25 0.114 23(1) 11(1) 4442.52 0.047 23(1) 12(1) 4537.88 0.003 23(1) 13(1) 4566.00 0.051 23(1) 14(1) 4687.57 0.025 23(1) 15(1) 4709.55 0.032 23(1) 16(1) 4735.41 0.079 23(1) 17(1) 4823.36 0.004 23(1) 18(1) 4992.76 0.064 23(1) 19(1) 5177.50 0.008 23(1) 20(1) 6316.51 0.063 23(1) 21(1) 6359.82 0.041 23(1) 22(1) 6696.73 0.034 24(1) 1(1) 3508.16 0.334 24(1) 2(1) 3679.75 0.273 24(1) 3(1) 3757.49 0.003 24(1) 4(1) 3959.51 0.003 24(1) 5(1) 3996.88 0.002 24(1) 6(1) 4083.62 0.003 24(1) 7(1) 4241.56 0.399 24(1) 8(1) 4234.63 0.090 24(1) 9(1) 4308.32 0.440 24(1) 10(1) 4359.71 0.192 24(1) 11(1) 4512.46 0.001 24(1) 12(1) 4608.13 0.095 24(1) 13(1) 4635.96 0.018 24(1) 14(1) 4758.33 0.225 24(1) 15(1) 4779.15 0.204 24(1) 16(1) 4804.99 0.082 24(1) 17(1) 4892.72 0.023 24(1) 18(1) 5042.68 2.015 24(1) 19(1) 5247.04 0.006 24(1) 20(1) 6386.01 0.049 24(1) 21(1) 6429.16 0.059 24(1) 22(1) 6770.96 0.000 24(1) 23(1) 6695.45 2.013 ------------- Glycine-d0 IIIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 2(1) 245.72 20.185 3(1) 269.36 1.050 4(1) 499.22 11.125 5(1) 508.55 10.626 6(1) 596.45 46.223 7(1) 646.07 97.259 8(1) 778.98 100.750 9(1) 832.04 54.155 10(1) 902.01 0.461 11(1) 1119.13 43.591 12(1) 1147.41 155.565 13(1) 1171.52 0.088 14(1) 1336.41 30.081 15(1) 1343.45 34.402 16(1) 1351.08 0.223 17(1) 1431.58 0.700 18(1) 1636.94 16.937 19(1) 1770.19 217.006 20(1) 2952.59 10.037 21(1) 2966.97 7.489 22(1) 3390.90 3.629 23(1) 3434.16 5.969 24(1) 3575.99 63.701 2(2) 493.40 0.638 3(2) 539.64 0.352 4(2) 997.63 0.161 5(2) 1018.54 0.818 6(2) 1193.74 10.695 7(2) 1256.16 9.653 8(2) 1548.83 5.878 9(2) 1616.96 11.209 10(2) 1806.33 7.290 11(2) 2256.85 0.088 12(2) 2282.91 1.812 13(2) 2340.57 0.065 14(2) 2619.58 0.746 15(2) 2653.69 0.065 16(2) 2696.80 0.017 17(2) 2842.14 0.261 18(2) 3234.65 0.015 19(2) 3520.00 3.211 20(2) 5828.85 0.232 21(2) 5870.56 0.502 22(2) 6656.33 0.905 23(2) 6780.63 0.913 24(2) 6990.76 4.247 3(1) 1(1) 348.49 0.207 3(1) 2(1) 521.78 0.024 4(1) 1(1) 574.58 0.024 4(1) 2(1) 746.70 0.027 4(1) 3(1) 768.26 0.619 5(1) 1(1) 581.33 1.872 5(1) 2(1) 751.86 0.013 5(1) 3(1) 777.78 0.014 5(1) 4(1) 1007.73 0.005 6(1) 1(1) 679.20 0.292 6(1) 2(1) 843.05 0.028 6(1) 3(1) 866.16 0.718 6(1) 4(1) 1095.44 0.429 6(1) 5(1) 1105.86 0.001 7(1) 1(1) 718.85 0.239 7(1) 2(1) 891.75 1.644 7(1) 3(1) 915.83 0.002 7(1) 4(1) 1145.45 0.004 7(1) 5(1) 1152.41 14.915 7(1) 6(1) 1244.01 0.004 8(1) 1(1) 853.63 0.527 8(1) 2(1) 1028.66 0.585 8(1) 3(1) 1047.46 0.315 8(1) 4(1) 1274.37 0.120 8(1) 5(1) 1286.19 0.011 8(1) 6(1) 1375.12 2.094 8(1) 7(1) 1422.88 0.016 9(1) 1(1) 906.28 0.285 9(1) 2(1) 1079.42 1.003 9(1) 3(1) 1097.96 1.731 9(1) 4(1) 1324.73 7.403 9(1) 5(1) 1339.11 0.000 9(1) 6(1) 1426.85 0.510 9(1) 7(1) 1477.18 0.056 9(1) 8(1) 1564.88 0.144 10(1) 1(1) 974.89 13.662 10(1) 2(1) 1157.58 1.070 10(1) 3(1) 1171.05 0.015 10(1) 4(1) 1401.49 0.008 10(1) 5(1) 1410.81 1.555 10(1) 6(1) 1498.23 0.027 10(1) 7(1) 1548.31 0.244 10(1) 8(1) 1679.31 0.135 10(1) 9(1) 1732.27 0.097 11(1) 1(1) 1235.02 2.452 11(1) 2(1) 1379.10 0.366 11(1) 3(1) 1402.21 0.102 11(1) 4(1) 1631.42 0.201 11(1) 5(1) 1642.68 0.014 11(1) 6(1) 1729.28 0.808 11(1) 7(1) 1779.63 0.000 11(1) 8(1) 1909.07 0.269 11(1) 9(1) 1955.59 2.016 11(1) 10(1) 2033.84 0.015 12(1) 1(1) 1230.33 0.119 12(1) 2(1) 1395.51 0.096 12(1) 3(1) 1416.59 0.679 12(1) 4(1) 1644.98 0.815 12(1) 5(1) 1654.66 0.027 12(1) 6(1) 1740.00 6.156 12(1) 7(1) 1784.20 0.062 12(1) 8(1) 1920.95 2.457 12(1) 9(1) 1976.36 1.106 12(1) 10(1) 2047.42 0.015 12(1) 11(1) 2280.99 0.294 13(1) 1(1) 1244.34 12.934 13(1) 2(1) 1421.47 1.661 13(1) 3(1) 1442.36 0.007 13(1) 4(1) 1670.67 0.003 13(1) 5(1) 1680.22 1.621 13(1) 6(1) 1767.91 0.013 13(1) 7(1) 1817.25 0.038 13(1) 8(1) 1948.48 0.048 13(1) 9(1) 2000.62 0.099 13(1) 10(1) 2073.20 0.054 13(1) 11(1) 2301.06 0.031 13(1) 12(1) 2317.01 0.002 14(1) 1(1) 1390.53 0.572 14(1) 2(1) 1561.07 0.000 14(1) 3(1) 1584.30 0.250 14(1) 4(1) 1814.88 1.631 14(1) 5(1) 1821.37 0.017 14(1) 6(1) 1908.70 1.171 14(1) 7(1) 1953.81 0.001 14(1) 8(1) 2093.17 0.060 14(1) 9(1) 2143.40 0.153 14(1) 10(1) 2214.11 0.020 14(1) 11(1) 2448.54 0.073 14(1) 12(1) 2447.52 1.890 14(1) 13(1) 2485.76 0.000 15(1) 1(1) 1407.60 0.591 15(1) 2(1) 1578.21 0.002 15(1) 3(1) 1604.41 0.143 15(1) 4(1) 1833.26 0.105 15(1) 5(1) 1843.49 0.004 15(1) 6(1) 1929.84 0.043 15(1) 7(1) 1983.92 0.000 15(1) 8(1) 2111.52 0.075 15(1) 9(1) 2164.31 0.581 15(1) 10(1) 2236.47 0.020 15(1) 11(1) 2464.29 0.132 15(1) 12(1) 2480.29 0.100 15(1) 13(1) 2495.37 0.000 15(1) 14(1) 2648.74 0.173 16(1) 1(1) 1427.28 2.680 16(1) 2(1) 1591.02 0.048 16(1) 3(1) 1620.04 0.011 16(1) 4(1) 1849.90 0.006 16(1) 5(1) 1858.87 0.019 16(1) 6(1) 1947.38 0.008 16(1) 7(1) 1997.02 0.002 16(1) 8(1) 2127.69 0.027 16(1) 9(1) 2177.59 0.120 16(1) 10(1) 2250.02 0.031 16(1) 11(1) 2479.92 0.014 16(1) 12(1) 2495.36 0.006 16(1) 13(1) 2516.65 0.079 16(1) 14(1) 2666.17 0.002 16(1) 15(1) 2676.20 0.000 17(1) 1(1) 1504.47 5.353 17(1) 2(1) 1680.81 0.041 17(1) 3(1) 1700.54 0.133 17(1) 4(1) 1930.83 0.050 17(1) 5(1) 1940.84 0.202 17(1) 6(1) 2027.67 0.010 17(1) 7(1) 2076.46 0.046 17(1) 8(1) 2209.58 0.051 17(1) 9(1) 2262.40 0.014 17(1) 10(1) 2329.71 0.224 17(1) 11(1) 2563.79 0.041 17(1) 12(1) 2578.00 0.267 17(1) 13(1) 2601.58 0.053 17(1) 14(1) 2745.86 0.079 17(1) 15(1) 2765.24 0.085 17(1) 16(1) 2778.70 0.000 18(1) 1(1) 1704.94 1.186 18(1) 2(1) 1881.86 0.518 18(1) 3(1) 1901.56 0.032 18(1) 4(1) 2131.31 0.007 18(1) 5(1) 2140.91 0.047 18(1) 6(1) 2229.42 0.002 18(1) 7(1) 2278.25 0.011 18(1) 8(1) 2417.07 0.002 18(1) 9(1) 2457.01 0.035 18(1) 10(1) 2532.45 0.210 18(1) 11(1) 2762.44 0.195 18(1) 12(1) 2779.21 0.008 18(1) 13(1) 2799.02 0.221 18(1) 14(1) 2947.44 0.027 18(1) 15(1) 2973.62 0.104 18(1) 16(1) 2973.41 0.665 18(1) 17(1) 3063.66 0.003 19(1) 1(1) 1847.75 10.898 19(1) 2(1) 2016.40 0.002 19(1) 3(1) 2038.87 0.365 19(1) 4(1) 2265.90 0.133 19(1) 5(1) 2277.53 0.033 19(1) 6(1) 2364.40 0.014 19(1) 7(1) 2415.21 0.009 19(1) 8(1) 2549.76 0.129 19(1) 9(1) 2603.73 0.199 19(1) 10(1) 2668.87 0.006 19(1) 11(1) 2902.91 0.008 19(1) 12(1) 2914.64 0.832 19(1) 13(1) 2940.36 0.009 19(1) 14(1) 3082.37 0.195 19(1) 15(1) 3103.48 0.895 19(1) 16(1) 3120.82 0.018 19(1) 17(1) 3201.09 0.075 19(1) 18(1) 3401.93 0.006 20(1) 1(1) 3046.88 4.759 20(1) 2(1) 3186.68 0.000 20(1) 3(1) 3212.13 0.009 20(1) 4(1) 3442.42 0.013 20(1) 5(1) 3448.27 0.000 20(1) 6(1) 3538.96 0.011 20(1) 7(1) 3587.40 0.000 20(1) 8(1) 3721.12 0.043 20(1) 9(1) 3773.46 0.046 20(1) 10(1) 3838.94 0.090 20(1) 11(1) 4077.06 0.288 20(1) 12(1) 4089.68 0.059 20(1) 13(1) 4107.82 0.129 20(1) 14(1) 4257.02 0.033 20(1) 15(1) 4285.50 0.069 20(1) 16(1) 4287.41 0.015 20(1) 17(1) 4343.98 0.137 20(1) 18(1) 4573.50 0.005 20(1) 19(1) 4711.91 0.275 21(1) 1(1) 3039.75 8.156 21(1) 2(1) 3209.50 0.278 21(1) 3(1) 3236.58 0.000 21(1) 4(1) 3467.03 0.010 21(1) 5(1) 3473.94 0.202 21(1) 6(1) 3563.54 0.013 21(1) 7(1) 3611.99 0.009 21(1) 8(1) 3746.06 0.001 21(1) 9(1) 3798.29 0.015 21(1) 10(1) 3864.72 0.023 21(1) 11(1) 4102.21 0.141 21(1) 12(1) 4114.14 0.021 21(1) 13(1) 4134.19 0.080 21(1) 14(1) 4281.11 0.028 21(1) 15(1) 4294.55 0.007 21(1) 16(1) 4314.65 0.069 21(1) 17(1) 4373.92 0.234 21(1) 18(1) 4599.09 0.049 21(1) 19(1) 4737.20 0.182 21(1) 20(1) 5791.37 0.584 22(1) 1(1) 3471.62 7.496 22(1) 2(1) 3602.58 0.097 22(1) 3(1) 3636.35 0.017 22(1) 4(1) 3865.63 0.003 22(1) 5(1) 3875.78 0.000 22(1) 6(1) 3962.78 0.008 22(1) 7(1) 4012.81 0.008 22(1) 8(1) 4148.39 0.048 22(1) 9(1) 4207.25 0.340 22(1) 10(1) 4266.74 0.027 22(1) 11(1) 4497.52 0.138 22(1) 12(1) 4514.40 0.001 22(1) 13(1) 4534.98 0.001 22(1) 14(1) 4682.13 0.043 22(1) 15(1) 4700.51 0.200 22(1) 16(1) 4714.11 0.131 22(1) 17(1) 4797.63 0.018 22(1) 18(1) 4962.93 0.034 22(1) 19(1) 5136.89 0.000 22(1) 20(1) 6308.62 0.001 22(1) 21(1) 6332.99 0.009 23(1) 1(1) 3506.89 3.688 23(1) 2(1) 3677.89 0.494 23(1) 3(1) 3703.95 0.000 23(1) 4(1) 3933.15 0.001 23(1) 5(1) 3943.41 0.010 23(1) 6(1) 4030.16 0.001 23(1) 7(1) 4080.19 0.002 23(1) 8(1) 4215.62 0.140 23(1) 9(1) 4275.10 0.725 23(1) 10(1) 4334.92 0.009 23(1) 11(1) 4565.85 0.084 23(1) 12(1) 4581.86 0.002 23(1) 13(1) 4603.47 0.083 23(1) 14(1) 4749.52 0.032 23(1) 15(1) 4768.12 0.275 23(1) 16(1) 4783.83 0.634 23(1) 17(1) 4865.31 0.049 23(1) 18(1) 5042.66 1.590 23(1) 19(1) 5204.54 0.000 23(1) 20(1) 6376.27 0.001 23(1) 21(1) 6400.39 0.026 23(1) 22(1) 6651.83 2.129 24(1) 1(1) 3649.02 0.420 24(1) 2(1) 3822.38 0.026 24(1) 3(1) 3844.66 0.060 24(1) 4(1) 4074.61 0.021 24(1) 5(1) 4081.81 0.392 24(1) 6(1) 4169.38 0.242 24(1) 7(1) 4216.69 0.676 24(1) 8(1) 4352.98 0.076 24(1) 9(1) 4407.76 0.025 24(1) 10(1) 4477.80 0.001 24(1) 11(1) 4708.50 0.009 24(1) 12(1) 4716.87 0.262 24(1) 13(1) 4747.35 0.002 24(1) 14(1) 4875.43 0.823 24(1) 15(1) 4910.04 0.139 24(1) 16(1) 4927.02 0.000 24(1) 17(1) 5007.53 0.007 24(1) 18(1) 5207.87 0.000 24(1) 19(1) 5344.57 0.670 24(1) 20(1) 6518.79 0.006 24(1) 21(1) 6543.34 0.000 24(1) 22(1) 6942.63 0.000 24(1) 23(1) 7010.15 0.000 ------------- Glycine-d0 VIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 102.32 1.739 2(1) 192.82 53.876 3(1) 255.68 24.773 4(1) 460.55 1.583 5(1) 443.42 88.730 6(1) 552.98 5.679 7(1) 632.97 12.290 8(1) 813.15 52.672 9(1) 911.33 1.584 10(1) 863.06 97.885 11(1) 1108.66 42.051 12(1) 1147.82 10.802 13(1) 1165.71 0.380 14(1) 1258.91 217.278 15(1) 1376.79 33.119 16(1) 1362.68 0.101 17(1) 1436.48 7.726 18(1) 1627.32 19.935 19(1) 1803.61 100.182 20(1) 2932.01 25.366 21(1) 2937.82 9.550 22(1) 3367.54 4.255 23(1) 3418.40 9.399 24(1) 3612.15 44.453 1(2) 209.90 0.153 2(2) 373.12 1.023 3(2) 513.41 0.128 4(2) 933.12 1.690 5(2) 868.93 23.341 6(2) 1096.08 3.283 7(2) 1276.24 100.307 8(2) 1602.58 0.697 9(2) 1827.65 0.046 10(2) 1705.97 124.685 11(2) 2208.93 0.556 12(2) 2282.75 0.032 13(2) 2328.77 0.080 14(2) 2502.80 0.520 15(2) 2700.86 0.583 16(2) 2723.54 0.080 17(2) 2842.61 0.397 18(2) 3222.57 0.002 19(2) 3587.90 4.022 20(2) 5742.48 0.238 21(2) 5811.71 0.515 22(2) 6605.41 0.923 23(2) 6745.06 0.873 24(2) 7056.53 4.073 2(1) 1(1) 316.18 3.048 3(1) 1(1) 356.74 0.418 3(1) 2(1) 450.16 0.697 4(1) 1(1) 570.06 0.325 4(1) 2(1) 662.30 0.026 4(1) 3(1) 722.60 0.148 5(1) 1(1) 539.55 0.510 5(1) 2(1) 631.29 0.366 5(1) 3(1) 694.61 0.018 5(1) 4(1) 904.14 0.004 6(1) 1(1) 661.39 0.127 6(1) 2(1) 741.62 0.456 6(1) 3(1) 806.04 0.001 6(1) 4(1) 1016.60 0.006 6(1) 5(1) 977.09 2.539 7(1) 1(1) 742.38 0.016 7(1) 2(1) 832.19 0.053 7(1) 3(1) 894.51 5.115 7(1) 4(1) 1104.98 0.148 7(1) 5(1) 1077.72 0.024 7(1) 6(1) 1188.09 0.002 8(1) 1(1) 917.09 0.003 8(1) 2(1) 1008.79 0.457 8(1) 3(1) 1068.03 0.078 8(1) 4(1) 1278.07 9.426 8(1) 5(1) 1250.57 0.004 8(1) 6(1) 1362.35 0.024 8(1) 7(1) 1452.40 0.896 9(1) 1(1) 1015.27 0.442 9(1) 2(1) 1114.62 0.135 9(1) 3(1) 1168.82 0.014 9(1) 4(1) 1378.71 0.001 9(1) 5(1) 1347.93 2.109 9(1) 6(1) 1465.80 0.339 9(1) 7(1) 1551.51 0.045 9(1) 8(1) 1724.45 0.085 10(1) 1(1) 967.60 0.032 10(1) 2(1) 1052.37 1.200 10(1) 3(1) 1115.59 0.032 10(1) 4(1) 1325.56 0.556 10(1) 5(1) 1297.34 0.006 10(1) 6(1) 1413.35 0.002 10(1) 7(1) 1499.90 1.800 10(1) 8(1) 1682.56 5.572 10(1) 9(1) 1774.30 0.106 11(1) 1(1) 1209.87 0.037 11(1) 2(1) 1302.25 0.212 11(1) 3(1) 1361.90 0.746 11(1) 4(1) 1572.13 0.286 11(1) 5(1) 1549.14 0.000 11(1) 6(1) 1657.27 0.007 11(1) 7(1) 1744.16 2.213 11(1) 8(1) 1919.37 0.895 11(1) 9(1) 2018.80 0.012 11(1) 10(1) 1967.55 0.482 12(1) 1(1) 1245.00 0.316 12(1) 2(1) 1338.87 0.254 12(1) 3(1) 1399.55 0.408 12(1) 4(1) 1609.81 0.003 12(1) 5(1) 1584.76 0.003 12(1) 6(1) 1695.13 0.001 12(1) 7(1) 1782.04 0.153 12(1) 8(1) 1955.20 0.505 12(1) 9(1) 2056.47 0.006 12(1) 10(1) 1997.34 1.534 12(1) 11(1) 2244.56 0.244 13(1) 1(1) 1266.64 1.222 13(1) 2(1) 1345.00 1.257 13(1) 3(1) 1423.75 0.020 13(1) 4(1) 1632.23 0.001 13(1) 5(1) 1604.00 0.987 13(1) 6(1) 1716.16 0.414 13(1) 7(1) 1804.34 0.015 13(1) 8(1) 1977.30 0.064 13(1) 9(1) 2078.45 0.043 13(1) 10(1) 2026.23 0.066 13(1) 11(1) 2271.16 0.006 13(1) 12(1) 2305.31 0.024 14(1) 1(1) 1362.29 0.401 14(1) 2(1) 1453.50 0.041 14(1) 3(1) 1515.50 0.233 14(1) 4(1) 1725.12 1.974 14(1) 5(1) 1694.86 0.169 14(1) 6(1) 1808.02 0.171 14(1) 7(1) 1900.26 0.183 14(1) 8(1) 2070.43 0.183 14(1) 9(1) 2170.43 0.000 14(1) 10(1) 2122.43 0.034 14(1) 11(1) 2358.19 3.576 14(1) 12(1) 2399.60 0.866 14(1) 13(1) 2423.97 0.001 15(1) 1(1) 1462.56 0.200 15(1) 2(1) 1554.54 0.010 15(1) 3(1) 1615.92 0.468 15(1) 4(1) 1825.86 3.066 15(1) 5(1) 1800.61 0.002 15(1) 6(1) 1910.04 0.001 15(1) 7(1) 1996.75 0.039 15(1) 8(1) 2169.54 0.368 15(1) 9(1) 2274.71 0.037 15(1) 10(1) 2221.20 0.926 15(1) 11(1) 2464.32 0.413 15(1) 12(1) 2501.09 0.287 15(1) 13(1) 2517.51 0.000 15(1) 14(1) 2615.50 0.012 16(1) 1(1) 1466.92 0.190 16(1) 2(1) 1551.38 0.252 16(1) 3(1) 1619.24 0.006 16(1) 4(1) 1831.52 0.009 16(1) 5(1) 1801.89 0.544 16(1) 6(1) 1913.91 0.020 16(1) 7(1) 2002.82 0.007 16(1) 8(1) 2176.09 0.012 16(1) 9(1) 2274.93 0.064 16(1) 10(1) 2222.66 0.132 16(1) 11(1) 2469.73 0.008 16(1) 12(1) 2504.88 0.007 16(1) 13(1) 2523.10 0.079 16(1) 14(1) 2623.51 0.001 16(1) 15(1) 2715.38 0.032 17(1) 1(1) 1541.09 0.020 17(1) 2(1) 1635.20 0.066 17(1) 3(1) 1694.16 0.005 17(1) 4(1) 1905.21 0.032 17(1) 5(1) 1876.56 0.088 17(1) 6(1) 1988.18 0.096 17(1) 7(1) 2076.93 0.009 17(1) 8(1) 2251.42 0.061 17(1) 9(1) 2346.85 0.143 17(1) 10(1) 2301.75 0.026 17(1) 11(1) 2544.70 0.029 17(1) 12(1) 2581.97 0.044 17(1) 13(1) 2602.74 0.021 17(1) 14(1) 2698.11 0.012 17(1) 15(1) 2796.96 0.200 17(1) 16(1) 2795.93 0.030 18(1) 1(1) 1730.12 0.429 18(1) 2(1) 1824.53 0.482 18(1) 3(1) 1882.85 0.034 18(1) 4(1) 2093.15 0.007 18(1) 5(1) 2065.26 0.013 18(1) 6(1) 2177.16 0.032 18(1) 7(1) 2267.36 0.002 18(1) 8(1) 2437.83 0.001 18(1) 9(1) 2537.68 0.225 18(1) 10(1) 2473.20 0.042 18(1) 11(1) 2732.96 0.063 18(1) 12(1) 2768.62 0.112 18(1) 13(1) 2787.87 0.202 18(1) 14(1) 2886.05 0.028 18(1) 15(1) 2988.88 3.616 18(1) 16(1) 2982.55 0.304 18(1) 17(1) 3065.22 0.035 19(1) 1(1) 1905.15 0.090 19(1) 2(1) 1996.20 0.001 19(1) 3(1) 2059.60 0.210 19(1) 4(1) 2270.38 0.019 19(1) 5(1) 2243.00 0.016 19(1) 6(1) 2351.56 0.002 19(1) 7(1) 2438.48 0.025 19(1) 8(1) 2617.09 0.265 19(1) 9(1) 2715.04 0.006 19(1) 10(1) 2666.46 0.056 19(1) 11(1) 2908.33 0.264 19(1) 12(1) 2946.92 0.027 19(1) 13(1) 2968.93 0.088 19(1) 14(1) 3060.40 0.056 19(1) 15(1) 3163.33 0.056 19(1) 16(1) 3168.05 0.008 19(1) 17(1) 3241.87 0.015 19(1) 18(1) 3430.78 0.040 20(1) 1(1) 3001.82 0.009 20(1) 2(1) 3090.90 0.019 20(1) 3(1) 3155.69 0.024 20(1) 4(1) 3366.75 0.047 20(1) 5(1) 3339.02 0.025 20(1) 6(1) 3448.09 0.000 20(1) 7(1) 3538.37 0.013 20(1) 8(1) 3712.99 0.044 20(1) 9(1) 3808.04 0.094 20(1) 10(1) 3762.67 0.036 20(1) 11(1) 4008.70 0.013 20(1) 12(1) 4043.92 0.359 20(1) 13(1) 4059.11 0.192 20(1) 14(1) 4159.65 0.076 20(1) 15(1) 4273.12 0.175 20(1) 16(1) 4259.66 0.006 20(1) 17(1) 4307.41 0.329 20(1) 18(1) 4522.04 0.006 20(1) 19(1) 4702.57 0.017 21(1) 1(1) 3039.38 0.477 21(1) 2(1) 3126.26 0.355 21(1) 3(1) 3194.19 0.001 21(1) 4(1) 3405.33 0.002 21(1) 5(1) 3377.12 0.185 21(1) 6(1) 3486.31 0.148 21(1) 7(1) 3576.89 0.008 21(1) 8(1) 3751.93 0.001 21(1) 9(1) 3846.59 0.006 21(1) 10(1) 3801.51 0.013 21(1) 11(1) 4046.91 0.004 21(1) 12(1) 4082.53 0.222 21(1) 13(1) 4099.42 0.123 21(1) 14(1) 4196.54 0.086 21(1) 15(1) 4295.18 0.100 21(1) 16(1) 4300.91 0.011 21(1) 17(1) 4356.26 0.327 21(1) 18(1) 4563.47 0.040 21(1) 19(1) 4740.79 0.023 21(1) 20(1) 5716.35 0.532 22(1) 1(1) 3440.31 0.000 22(1) 2(1) 3531.58 0.008 22(1) 3(1) 3597.60 0.014 22(1) 4(1) 3807.69 0.004 22(1) 5(1) 3780.07 0.007 22(1) 6(1) 3891.98 0.003 22(1) 7(1) 3979.77 0.002 22(1) 8(1) 4156.54 0.032 22(1) 9(1) 4252.36 0.030 22(1) 10(1) 4213.30 0.297 22(1) 11(1) 4447.94 0.016 22(1) 12(1) 4483.82 0.191 22(1) 13(1) 4503.76 0.000 22(1) 14(1) 4600.78 0.045 22(1) 15(1) 4700.74 0.112 22(1) 16(1) 4702.03 0.122 22(1) 17(1) 4778.84 0.048 22(1) 18(1) 4932.16 0.034 22(1) 19(1) 5145.13 0.042 22(1) 20(1) 6240.09 0.004 22(1) 21(1) 6278.38 0.004 23(1) 1(1) 3515.86 0.346 23(1) 2(1) 3606.77 0.682 23(1) 3(1) 3672.86 0.001 23(1) 4(1) 3882.89 0.000 23(1) 5(1) 3855.26 0.006 23(1) 6(1) 3967.11 0.008 23(1) 7(1) 4054.85 0.001 23(1) 8(1) 4231.55 0.093 23(1) 9(1) 4328.03 0.007 23(1) 10(1) 4288.82 0.704 23(1) 11(1) 4523.52 0.005 23(1) 12(1) 4559.69 0.133 23(1) 13(1) 4579.66 0.103 23(1) 14(1) 4676.02 0.048 23(1) 15(1) 4776.09 0.176 23(1) 16(1) 4779.29 0.649 23(1) 17(1) 4854.17 0.090 23(1) 18(1) 5021.77 1.526 23(1) 19(1) 5220.13 0.028 23(1) 20(1) 6315.37 0.003 23(1) 21(1) 6353.45 0.010 23(1) 22(1) 6608.19 2.069 24(1) 1(1) 3714.25 0.047 24(1) 2(1) 3804.32 0.000 24(1) 3(1) 3867.18 0.029 24(1) 4(1) 4076.97 0.113 24(1) 5(1) 4035.46 0.427 24(1) 6(1) 4157.00 0.173 24(1) 7(1) 4248.75 0.111 24(1) 8(1) 4424.13 0.064 24(1) 9(1) 4523.91 0.005 24(1) 10(1) 4475.14 0.045 24(1) 11(1) 4713.21 0.226 24(1) 12(1) 4752.14 0.138 24(1) 13(1) 4776.43 0.001 24(1) 14(1) 4863.13 1.298 24(1) 15(1) 4970.74 0.027 24(1) 16(1) 4975.18 0.001 24(1) 17(1) 5049.58 0.031 24(1) 18(1) 5237.62 0.000 24(1) 19(1) 5411.81 0.145 24(1) 20(1) 6510.37 0.004 24(1) 21(1) 6548.72 0.002 24(1) 22(1) 6952.25 0.001 24(1) 23(1) 7027.45 0.000 ------------- Glycine-d2 Ip ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 84.19 1.479 2(1) 206.12 41.519 3(1) 256.23 9.224 4(1) 451.91 13.023 5(1) 454.01 27.739 6(1) 629.38 5.989 7(1) 597.47 99.806 8(1) 793.79 50.084 9(1) 801.42 0.785 10(1) 834.19 102.940 11(1) 947.22 3.171 12(1) 987.67 36.764 13(1) 1058.55 64.832 14(1) 1122.15 145.868 15(1) 1215.51 23.631 16(1) 1289.71 0.370 17(1) 1343.77 35.063 18(1) 1630.18 18.649 19(1) 1797.29 236.144 20(1) 2159.20 7.198 21(1) 2220.72 3.065 22(1) 3383.71 2.468 23(1) 3431.83 4.977 24(1) 3601.67 57.641 1(2) 180.37 0.191 2(2) 404.22 1.085 3(2) 515.49 0.257 4(2) 905.56 0.313 5(2) 907.88 0.485 6(2) 1258.80 0.448 7(2) 1162.10 10.957 8(2) 1585.19 0.800 9(2) 1602.55 0.333 10(2) 1685.25 0.707 11(2) 1893.73 1.814 12(2) 1974.22 0.077 13(2) 2094.12 0.250 14(2) 2239.82 0.546 15(2) 2409.11 1.275 16(2) 2533.22 0.081 17(2) 2677.04 0.919 18(2) 3241.65 0.013 19(2) 3575.44 2.708 20(2) 4273.19 0.137 21(2) 4425.19 0.266 22(2) 6639.45 0.883 23(2) 6778.18 0.856 24(2) 7046.75 4.931 2(1) 1(1) 316.85 1.481 3(1) 1(1) 342.47 0.074 3(1) 2(1) 466.94 0.001 4(1) 1(1) 536.75 1.248 4(1) 2(1) 657.56 0.230 4(1) 3(1) 708.80 0.011 5(1) 1(1) 536.75 0.849 5(1) 2(1) 662.71 0.060 5(1) 3(1) 711.14 0.114 5(1) 4(1) 903.31 0.002 6(1) 1(1) 716.59 0.143 6(1) 2(1) 836.99 0.170 6(1) 3(1) 887.66 9.838 6(1) 4(1) 1082.37 0.001 6(1) 5(1) 1083.30 0.055 7(1) 1(1) 685.49 0.161 7(1) 2(1) 803.44 0.051 7(1) 3(1) 854.28 0.006 7(1) 4(1) 1046.36 2.167 7(1) 5(1) 1051.76 0.000 7(1) 6(1) 1226.02 0.084 8(1) 1(1) 878.68 0.042 8(1) 2(1) 1001.30 0.177 8(1) 3(1) 1049.65 0.548 8(1) 4(1) 1244.32 0.000 8(1) 5(1) 1246.97 0.842 8(1) 6(1) 1424.41 1.341 8(1) 7(1) 1392.05 0.000 9(1) 1(1) 886.62 0.462 9(1) 2(1) 1013.31 0.908 9(1) 3(1) 1059.26 0.007 9(1) 4(1) 1254.69 0.244 9(1) 5(1) 1255.60 0.002 9(1) 6(1) 1430.21 0.016 9(1) 7(1) 1400.72 0.404 9(1) 8(1) 1594.10 0.037 10(1) 1(1) 918.69 0.257 10(1) 2(1) 1040.32 1.134 10(1) 3(1) 1090.29 17.011 10(1) 4(1) 1285.81 0.026 10(1) 5(1) 1288.41 0.695 10(1) 6(1) 1461.12 0.493 10(1) 7(1) 1431.33 0.005 10(1) 8(1) 1597.49 0.567 10(1) 9(1) 1634.80 0.119 11(1) 1(1) 1029.18 2.382 11(1) 2(1) 1153.62 20.073 11(1) 3(1) 1204.42 0.002 11(1) 4(1) 1399.07 2.663 11(1) 5(1) 1400.81 0.001 11(1) 6(1) 1576.24 0.001 11(1) 7(1) 1544.86 0.080 11(1) 8(1) 1738.75 0.001 11(1) 9(1) 1747.09 2.027 11(1) 10(1) 1780.87 0.001 12(1) 1(1) 1074.29 0.147 12(1) 2(1) 1194.95 0.308 12(1) 3(1) 1245.37 0.249 12(1) 4(1) 1442.04 0.015 12(1) 5(1) 1443.63 0.001 12(1) 6(1) 1616.94 1.580 12(1) 7(1) 1586.39 0.023 12(1) 8(1) 1782.23 0.028 12(1) 9(1) 1790.21 0.084 12(1) 10(1) 1803.85 0.262 12(1) 11(1) 1936.10 0.001 13(1) 1(1) 1142.97 0.051 13(1) 2(1) 1244.87 0.127 13(1) 3(1) 1312.83 0.003 13(1) 4(1) 1507.26 0.082 13(1) 5(1) 1509.65 0.052 13(1) 6(1) 1685.35 0.355 13(1) 7(1) 1652.45 0.000 13(1) 8(1) 1848.39 1.470 13(1) 9(1) 1857.79 0.022 13(1) 10(1) 1883.44 0.485 13(1) 11(1) 2000.14 0.008 13(1) 12(1) 2043.10 0.189 14(1) 1(1) 1207.04 0.142 14(1) 2(1) 1327.22 0.324 14(1) 3(1) 1379.73 1.750 14(1) 4(1) 1572.85 0.001 14(1) 5(1) 1574.80 0.044 14(1) 6(1) 1749.62 0.887 14(1) 7(1) 1716.25 0.096 14(1) 8(1) 1915.12 0.760 14(1) 9(1) 1920.62 0.002 14(1) 10(1) 1952.60 1.127 14(1) 11(1) 2066.18 0.006 14(1) 12(1) 2107.40 0.453 14(1) 13(1) 2177.57 0.374 15(1) 1(1) 1289.73 0.388 15(1) 2(1) 1412.88 0.018 15(1) 3(1) 1463.08 0.236 15(1) 4(1) 1658.39 0.077 15(1) 5(1) 1658.02 0.236 15(1) 6(1) 1835.34 3.790 15(1) 7(1) 1801.33 0.018 15(1) 8(1) 1997.98 1.050 15(1) 9(1) 2002.97 0.015 15(1) 10(1) 2038.27 1.413 15(1) 11(1) 2149.35 0.059 15(1) 12(1) 2203.87 0.358 15(1) 13(1) 2264.04 1.892 15(1) 14(1) 2322.12 1.012 16(1) 1(1) 1354.37 1.291 16(1) 2(1) 1476.50 0.068 16(1) 3(1) 1527.13 0.019 16(1) 4(1) 1721.27 0.025 16(1) 5(1) 1724.04 0.012 16(1) 6(1) 1899.44 0.023 16(1) 7(1) 1867.03 0.001 16(1) 8(1) 2063.22 0.017 16(1) 9(1) 2070.40 0.066 16(1) 10(1) 2094.23 0.222 16(1) 11(1) 2217.00 0.139 16(1) 12(1) 2261.57 0.031 16(1) 13(1) 2324.13 0.095 16(1) 14(1) 2390.18 0.098 16(1) 15(1) 2473.72 0.050 17(1) 1(1) 1428.69 0.227 17(1) 2(1) 1551.11 0.005 17(1) 3(1) 1598.56 0.345 17(1) 4(1) 1793.12 0.002 17(1) 5(1) 1795.03 0.952 17(1) 6(1) 1969.36 0.165 17(1) 7(1) 1948.46 0.001 17(1) 8(1) 2132.07 0.128 17(1) 9(1) 2141.22 0.010 17(1) 10(1) 2178.38 0.636 17(1) 11(1) 2289.34 0.372 17(1) 12(1) 2332.82 0.251 17(1) 13(1) 2397.61 0.701 17(1) 14(1) 2456.82 1.609 17(1) 15(1) 2542.70 0.101 17(1) 16(1) 2613.08 0.001 18(1) 1(1) 1723.22 0.459 18(1) 2(1) 1848.14 0.545 18(1) 3(1) 1893.86 0.025 18(1) 4(1) 2088.63 0.060 18(1) 5(1) 2090.48 0.004 18(1) 6(1) 2268.14 0.002 18(1) 7(1) 2233.75 0.511 18(1) 8(1) 2429.37 0.003 18(1) 9(1) 2438.50 0.133 18(1) 10(1) 2461.80 0.029 18(1) 11(1) 2583.57 0.002 18(1) 12(1) 2623.48 0.012 18(1) 13(1) 2691.95 0.018 18(1) 14(1) 2757.56 0.086 18(1) 15(1) 2842.06 0.126 18(1) 16(1) 2893.46 0.603 18(1) 17(1) 2980.09 0.019 19(1) 1(1) 1880.53 0.349 19(1) 2(1) 2002.13 0.001 19(1) 3(1) 2053.44 0.253 19(1) 4(1) 2247.62 0.000 19(1) 5(1) 2250.92 0.125 19(1) 6(1) 2421.40 0.063 19(1) 7(1) 2394.46 0.018 19(1) 8(1) 2589.19 0.318 19(1) 9(1) 2597.73 0.000 19(1) 10(1) 2631.89 0.028 19(1) 11(1) 2740.51 0.016 19(1) 12(1) 2786.91 0.007 19(1) 13(1) 2852.99 0.165 19(1) 14(1) 2917.76 0.369 19(1) 15(1) 3001.61 0.517 19(1) 16(1) 3067.45 0.001 19(1) 17(1) 3137.99 0.216 19(1) 18(1) 3433.79 0.033 20(1) 1(1) 2241.40 0.093 20(1) 2(1) 2356.01 0.000 20(1) 3(1) 2408.39 0.012 20(1) 4(1) 2601.84 0.002 20(1) 5(1) 2605.57 0.014 20(1) 6(1) 2780.52 0.006 20(1) 7(1) 2747.80 0.000 20(1) 8(1) 2943.91 0.041 20(1) 9(1) 2950.17 0.017 20(1) 10(1) 2982.94 0.049 20(1) 11(1) 3093.42 0.067 20(1) 12(1) 3135.58 0.000 20(1) 13(1) 3193.18 0.028 20(1) 14(1) 3270.25 0.040 20(1) 15(1) 3350.22 0.268 20(1) 16(1) 3419.74 0.026 20(1) 17(1) 3492.12 0.168 20(1) 18(1) 3787.13 0.003 20(1) 19(1) 3947.55 0.021 21(1) 1(1) 2314.50 0.148 21(1) 2(1) 2433.83 0.180 21(1) 3(1) 2487.90 0.000 21(1) 4(1) 2681.38 0.106 21(1) 5(1) 2685.19 0.001 21(1) 6(1) 2860.15 0.003 21(1) 7(1) 2827.21 0.009 21(1) 8(1) 3023.53 0.006 21(1) 9(1) 3031.83 0.011 21(1) 10(1) 3062.21 0.014 21(1) 11(1) 3172.80 0.067 21(1) 12(1) 3212.22 0.001 21(1) 13(1) 3280.59 0.025 21(1) 14(1) 3352.60 0.002 21(1) 15(1) 3442.08 0.169 21(1) 16(1) 3497.85 0.053 21(1) 17(1) 3572.54 0.100 21(1) 18(1) 3867.04 0.025 21(1) 19(1) 4027.02 0.014 21(1) 20(1) 4320.24 0.273 22(1) 1(1) 3436.77 0.007 22(1) 2(1) 3557.42 0.038 22(1) 3(1) 3614.61 0.014 22(1) 4(1) 3809.66 0.004 22(1) 5(1) 3811.13 0.002 22(1) 6(1) 3986.32 0.002 22(1) 7(1) 3954.67 0.005 22(1) 8(1) 4151.51 0.014 22(1) 9(1) 4156.73 0.044 22(1) 10(1) 4196.89 0.124 22(1) 11(1) 4304.01 0.003 22(1) 12(1) 4348.23 0.390 22(1) 13(1) 4415.14 0.102 22(1) 14(1) 4478.35 0.019 22(1) 15(1) 4562.91 0.022 22(1) 16(1) 4621.70 0.075 22(1) 17(1) 4701.07 0.003 22(1) 18(1) 4958.21 0.027 22(1) 19(1) 5154.37 0.034 22(1) 20(1) 5507.92 0.001 22(1) 21(1) 5587.36 0.008 23(1) 1(1) 3511.86 0.332 23(1) 2(1) 3631.95 0.652 23(1) 3(1) 3689.29 0.000 23(1) 4(1) 3884.25 0.011 23(1) 5(1) 3885.80 0.002 23(1) 6(1) 4060.89 0.000 23(1) 7(1) 4029.30 0.001 23(1) 8(1) 4226.17 0.026 23(1) 9(1) 4231.73 0.030 23(1) 10(1) 4271.20 0.381 23(1) 11(1) 4378.60 0.003 23(1) 12(1) 4423.63 0.528 23(1) 13(1) 4490.11 0.137 23(1) 14(1) 4553.32 0.001 23(1) 15(1) 4637.85 0.018 23(1) 16(1) 4699.19 0.597 23(1) 17(1) 4775.94 0.008 23(1) 18(1) 5046.92 1.579 23(1) 19(1) 5228.78 0.027 23(1) 20(1) 5582.66 0.002 23(1) 21(1) 5661.94 0.029 23(1) 22(1) 6643.59 2.065 24(1) 1(1) 3684.19 0.011 24(1) 2(1) 3808.57 0.024 24(1) 3(1) 3858.60 0.045 24(1) 4(1) 4049.94 0.266 24(1) 5(1) 4053.91 0.086 24(1) 6(1) 4229.68 0.078 24(1) 7(1) 4185.92 0.745 24(1) 8(1) 4390.99 0.172 24(1) 9(1) 4403.12 0.000 24(1) 10(1) 4436.01 0.040 24(1) 11(1) 4548.50 0.000 24(1) 12(1) 4591.60 0.000 24(1) 13(1) 4658.90 0.021 24(1) 14(1) 4720.97 0.051 24(1) 15(1) 4800.28 0.129 24(1) 16(1) 4871.79 0.000 24(1) 17(1) 4929.95 0.938 24(1) 18(1) 5238.32 0.000 24(1) 19(1) 5397.38 0.698 24(1) 20(1) 5753.27 0.035 24(1) 21(1) 5832.89 0.000 24(1) 22(1) 6958.85 0.001 24(1) 23(1) 7033.46 0.000 ------------- Glycine-d2 IIn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 52.70 1.110 2(1) 231.61 12.126 3(1) 302.55 21.432 4(1) 477.05 5.599 5(1) 496.39 2.973 6(1) 619.82 4.325 7(1) 771.79 45.695 8(1) 792.13 20.803 9(1) 777.32 37.282 10(1) 815.08 76.882 11(1) 934.90 10.808 12(1) 943.21 11.090 13(1) 1061.77 0.425 14(1) 1136.83 16.006 15(1) 1188.44 25.158 16(1) 1223.04 7.643 17(1) 1356.85 235.749 18(1) 1640.03 24.257 19(1) 1795.38 198.017 20(1) 2174.04 6.673 21(1) 2234.30 2.938 22(1) 3315.80 214.441 23(1) 3383.63 356.374 24(1) 3452.47 14.290 1(2) 88.87 0.902 2(2) 454.04 1.600 3(2) 603.00 0.291 4(2) 951.23 2.848 5(2) 991.50 0.034 6(2) 1237.00 2.140 7(2) 1544.42 1.410 8(2) 1581.37 1.635 9(2) 1523.22 13.956 10(2) 1617.83 10.761 11(2) 1867.05 1.917 12(2) 1882.85 0.154 13(2) 2099.94 0.022 14(2) 2275.17 1.529 15(2) 2368.59 1.058 16(2) 2436.22 0.091 17(2) 2688.67 1.271 18(2) 3197.37 0.681 19(2) 3570.49 4.783 20(2) 4265.26 0.125 21(2) 4432.47 0.233 22(2) 6375.00 2.552 23(2) 6691.56 1.375 24(2) 6817.99 1.022 2(1) 1(1) 288.97 0.461 3(1) 1(1) 356.11 0.034 3(1) 2(1) 531.92 0.127 4(1) 1(1) 531.56 0.064 4(1) 2(1) 710.91 0.084 4(1) 3(1) 780.05 0.674 5(1) 1(1) 544.50 0.076 5(1) 2(1) 726.44 0.211 5(1) 3(1) 799.67 3.948 5(1) 4(1) 971.32 0.096 6(1) 1(1) 673.97 0.051 6(1) 2(1) 847.72 2.431 6(1) 3(1) 917.94 0.296 6(1) 4(1) 1096.10 0.011 6(1) 5(1) 1114.56 0.347 7(1) 1(1) 845.14 18.261 7(1) 2(1) 1015.36 0.345 7(1) 3(1) 1076.38 0.207 7(1) 4(1) 1249.08 1.233 7(1) 5(1) 1273.01 1.056 7(1) 6(1) 1394.03 50.309 8(1) 1(1) 843.00 1.803 8(1) 2(1) 1022.25 0.378 8(1) 3(1) 1092.98 0.537 8(1) 4(1) 1268.14 1.063 8(1) 5(1) 1287.07 1.402 8(1) 6(1) 1409.82 5.641 8(1) 7(1) 1563.63 3.608 9(1) 1(1) 832.69 17.503 9(1) 2(1) 1005.71 0.500 9(1) 3(1) 1075.43 0.971 9(1) 4(1) 1249.53 14.924 9(1) 5(1) 1274.86 1.611 9(1) 6(1) 1392.16 0.503 9(1) 7(1) 1532.42 2.295 9(1) 8(1) 1565.54 0.358 10(1) 1(1) 857.99 1.795 10(1) 2(1) 1045.15 2.147 10(1) 3(1) 1117.60 0.452 10(1) 4(1) 1290.78 24.058 10(1) 5(1) 1312.34 29.779 10(1) 6(1) 1432.55 0.839 10(1) 7(1) 1579.73 0.276 10(1) 8(1) 1609.69 3.845 10(1) 9(1) 1549.70 8.478 11(1) 1(1) 988.86 0.099 11(1) 2(1) 1166.49 1.039 11(1) 3(1) 1236.80 0.778 11(1) 4(1) 1406.99 8.089 11(1) 5(1) 1430.11 0.095 11(1) 6(1) 1553.15 0.023 11(1) 7(1) 1707.46 2.054 11(1) 8(1) 1724.34 4.617 11(1) 9(1) 1711.00 4.345 11(1) 10(1) 1752.80 0.324 12(1) 1(1) 994.32 0.176 12(1) 2(1) 1169.87 0.520 12(1) 3(1) 1247.45 0.084 12(1) 4(1) 1418.50 0.276 12(1) 5(1) 1439.44 0.386 12(1) 6(1) 1562.79 0.022 12(1) 7(1) 1717.39 1.684 12(1) 8(1) 1735.08 0.364 12(1) 9(1) 1721.79 0.852 12(1) 10(1) 1764.20 15.318 12(1) 11(1) 1875.66 0.222 13(1) 1(1) 1114.16 0.275 13(1) 2(1) 1296.03 0.067 13(1) 3(1) 1363.72 3.295 13(1) 4(1) 1535.90 0.104 13(1) 5(1) 1557.60 0.290 13(1) 6(1) 1679.68 0.099 13(1) 7(1) 1835.67 1.425 13(1) 8(1) 1852.64 1.266 13(1) 9(1) 1837.66 0.036 13(1) 10(1) 1877.28 0.022 13(1) 11(1) 1993.59 0.015 13(1) 12(1) 2003.91 0.010 14(1) 1(1) 1189.90 4.919 14(1) 2(1) 1368.39 0.001 14(1) 3(1) 1439.29 0.590 14(1) 4(1) 1610.65 0.026 14(1) 5(1) 1632.10 0.387 14(1) 6(1) 1750.47 31.908 14(1) 7(1) 1908.00 0.177 14(1) 8(1) 1925.70 0.330 14(1) 9(1) 1912.86 0.019 14(1) 10(1) 1952.55 0.017 14(1) 11(1) 2066.87 0.047 14(1) 12(1) 2071.47 0.194 14(1) 13(1) 2197.84 0.171 15(1) 1(1) 1254.60 0.161 15(1) 2(1) 1426.70 0.198 15(1) 3(1) 1490.99 2.706 15(1) 4(1) 1660.43 0.109 15(1) 5(1) 1682.85 0.017 15(1) 6(1) 1806.65 55.950 15(1) 7(1) 1953.65 0.807 15(1) 8(1) 1978.09 0.674 15(1) 9(1) 1957.68 0.190 15(1) 10(1) 2001.41 0.447 15(1) 11(1) 2117.37 0.046 15(1) 12(1) 2129.37 0.307 15(1) 13(1) 2250.77 0.049 15(1) 14(1) 2320.70 0.327 16(1) 1(1) 1262.65 0.794 16(1) 2(1) 1450.64 0.595 16(1) 3(1) 1527.14 0.452 16(1) 4(1) 1697.79 0.135 16(1) 5(1) 1716.56 0.021 16(1) 6(1) 1841.59 1.243 16(1) 7(1) 1999.27 0.117 16(1) 8(1) 2009.66 0.526 16(1) 9(1) 1997.71 0.171 16(1) 10(1) 2031.11 0.288 16(1) 11(1) 2156.90 0.033 16(1) 12(1) 2162.25 0.061 16(1) 13(1) 2284.33 0.359 16(1) 14(1) 2356.84 0.098 16(1) 15(1) 2408.55 0.958 17(1) 1(1) 1410.29 1.072 17(1) 2(1) 1583.07 0.022 17(1) 3(1) 1657.04 2.280 17(1) 4(1) 1835.06 0.102 17(1) 5(1) 1855.85 0.251 17(1) 6(1) 1971.30 0.296 17(1) 7(1) 2127.14 0.111 17(1) 8(1) 2147.16 0.258 17(1) 9(1) 2120.12 0.595 17(1) 10(1) 2169.92 0.224 17(1) 11(1) 2288.74 0.028 17(1) 12(1) 2300.35 0.018 17(1) 13(1) 2417.98 0.079 17(1) 14(1) 2491.43 0.456 17(1) 15(1) 2534.40 1.537 17(1) 16(1) 2579.25 0.324 18(1) 1(1) 1663.65 0.649 18(1) 2(1) 1842.48 0.630 18(1) 3(1) 1912.55 0.026 18(1) 4(1) 2084.97 0.034 18(1) 5(1) 2106.11 0.028 18(1) 6(1) 2230.97 0.010 18(1) 7(1) 2387.38 0.211 18(1) 8(1) 2399.38 0.137 18(1) 9(1) 2385.54 0.004 18(1) 10(1) 2404.49 0.029 18(1) 11(1) 2543.44 0.006 18(1) 12(1) 2552.28 0.079 18(1) 13(1) 2671.68 0.014 18(1) 14(1) 2744.81 0.083 18(1) 15(1) 2794.79 0.201 18(1) 16(1) 2822.97 0.749 18(1) 17(1) 2966.71 0.003 19(1) 1(1) 1847.95 0.511 19(1) 2(1) 2026.91 0.083 19(1) 3(1) 2096.13 0.620 19(1) 4(1) 2268.00 0.046 19(1) 5(1) 2287.97 0.162 19(1) 6(1) 2410.43 0.010 19(1) 7(1) 2569.77 0.059 19(1) 8(1) 2586.21 0.135 19(1) 9(1) 2573.97 0.009 19(1) 10(1) 2615.60 0.040 19(1) 11(1) 2727.18 0.022 19(1) 12(1) 2737.17 0.025 19(1) 13(1) 2856.01 0.028 19(1) 14(1) 2931.77 0.854 19(1) 15(1) 2975.05 1.293 19(1) 16(1) 3016.47 0.244 19(1) 17(1) 3146.55 0.092 19(1) 18(1) 3404.73 0.030 20(1) 1(1) 2200.38 0.009 20(1) 2(1) 2379.48 0.010 20(1) 3(1) 2450.28 0.012 20(1) 4(1) 2621.76 0.003 20(1) 5(1) 2645.05 0.012 20(1) 6(1) 2766.71 0.001 20(1) 7(1) 2920.18 0.030 20(1) 8(1) 2939.38 0.026 20(1) 9(1) 2923.49 0.011 20(1) 10(1) 2967.24 0.033 20(1) 11(1) 3078.02 0.035 20(1) 12(1) 3092.82 0.084 20(1) 13(1) 3193.37 0.043 20(1) 14(1) 3268.22 0.084 20(1) 15(1) 3333.52 0.208 20(1) 16(1) 3370.24 0.160 20(1) 17(1) 3503.68 0.221 20(1) 18(1) 3757.84 0.018 20(1) 19(1) 3943.17 0.139 21(1) 1(1) 2287.61 0.298 21(1) 2(1) 2465.47 0.076 21(1) 3(1) 2537.39 0.000 21(1) 4(1) 2709.33 0.068 21(1) 5(1) 2732.56 0.006 21(1) 6(1) 2854.31 0.001 21(1) 7(1) 3008.27 0.011 21(1) 8(1) 3027.32 0.014 21(1) 9(1) 3010.02 0.004 21(1) 10(1) 3052.86 0.014 21(1) 11(1) 3168.15 0.020 21(1) 12(1) 3174.87 0.025 21(1) 13(1) 3285.00 0.055 21(1) 14(1) 3373.19 0.025 21(1) 15(1) 3424.38 0.275 21(1) 16(1) 3457.36 0.106 21(1) 17(1) 3590.67 0.014 21(1) 18(1) 3845.22 0.010 21(1) 19(1) 4030.68 0.078 21(1) 20(1) 4320.01 0.264 22(1) 1(1) 3366.12 7.020 22(1) 2(1) 3559.58 0.330 22(1) 3(1) 3619.72 2.714 22(1) 4(1) 3793.19 0.009 22(1) 5(1) 3808.30 0.095 22(1) 6(1) 3938.96 0.112 22(1) 7(1) 4096.58 0.084 22(1) 8(1) 4105.30 0.071 22(1) 9(1) 4128.91 0.089 22(1) 10(1) 4152.94 0.144 22(1) 11(1) 4249.90 0.001 22(1) 12(1) 4256.77 0.004 22(1) 13(1) 4377.84 0.021 22(1) 14(1) 4446.48 0.362 22(1) 15(1) 4499.33 0.671 22(1) 16(1) 4529.38 0.173 22(1) 17(1) 4681.10 1.738 22(1) 18(1) 4923.70 0.011 22(1) 19(1) 5105.12 0.151 22(1) 20(1) 5468.01 0.008 22(1) 21(1) 5556.44 0.001 23(1) 1(1) 3435.17 1.293 23(1) 2(1) 3610.43 0.132 23(1) 3(1) 3686.08 0.035 23(1) 4(1) 3858.26 0.009 23(1) 5(1) 3880.48 0.010 23(1) 6(1) 4002.38 0.017 23(1) 7(1) 4157.61 0.097 23(1) 8(1) 4176.61 0.034 23(1) 9(1) 4161.87 0.269 23(1) 10(1) 4207.55 0.418 23(1) 11(1) 4316.77 0.007 23(1) 12(1) 4325.52 0.025 23(1) 13(1) 4445.83 0.016 23(1) 14(1) 4518.89 0.017 23(1) 15(1) 4568.81 0.057 23(1) 16(1) 4604.22 0.025 23(1) 17(1) 4740.14 0.077 23(1) 18(1) 4991.58 0.067 23(1) 19(1) 5178.64 0.008 23(1) 20(1) 5531.78 0.052 23(1) 21(1) 5619.08 0.033 23(1) 22(1) 6695.44 0.033 24(1) 1(1) 3505.17 0.340 24(1) 2(1) 3677.38 0.277 24(1) 3(1) 3755.05 0.003 24(1) 4(1) 3927.17 0.001 24(1) 5(1) 3949.38 0.004 24(1) 6(1) 4071.13 0.004 24(1) 7(1) 4226.64 0.140 24(1) 8(1) 4245.28 0.053 24(1) 9(1) 4230.27 0.272 24(1) 10(1) 4275.93 0.588 24(1) 11(1) 4385.73 0.018 24(1) 12(1) 4394.51 0.004 24(1) 13(1) 4514.66 0.038 24(1) 14(1) 4588.22 0.009 24(1) 15(1) 4638.96 0.072 24(1) 16(1) 4674.13 0.433 24(1) 17(1) 4809.09 0.073 24(1) 18(1) 5041.08 2.047 24(1) 19(1) 5247.54 0.006 24(1) 20(1) 5600.57 0.039 24(1) 21(1) 5687.84 0.052 24(1) 22(1) 6768.99 0.000 24(1) 23(1) 6692.43 2.022 ------------- Glycine-d2 IIIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 38.73 0.121 2(1) 207.49 39.475 3(1) 260.65 2.152 4(1) 455.70 7.092 5(1) 487.88 13.987 6(1) 579.40 43.921 7(1) 636.39 103.286 8(1) 769.74 73.680 9(1) 791.22 1.669 10(1) 785.79 107.656 11(1) 947.96 2.580 12(1) 976.99 15.087 13(1) 1057.58 3.577 14(1) 1142.25 158.306 15(1) 1169.30 63.590 16(1) 1239.88 0.153 17(1) 1339.07 48.255 18(1) 1649.26 24.936 19(1) 1769.69 205.005 20(1) 2177.00 7.626 21(1) 2228.03 1.709 22(1) 3380.60 3.520 23(1) 3438.75 8.427 24(1) 3577.63 62.130 1(2) 77.45 0.039 2(2) 396.52 0.550 3(2) 521.82 0.365 4(2) 912.86 0.545 5(2) 974.71 0.126 6(2) 1158.59 10.558 7(2) 1247.44 9.202 8(2) 1536.41 0.927 9(2) 1582.28 0.046 10(2) 1521.46 0.720 11(2) 1894.79 0.223 12(2) 1950.60 0.022 13(2) 2089.83 0.138 14(2) 2273.84 1.563 15(2) 2335.65 1.822 16(2) 2500.65 0.069 17(2) 2636.62 0.832 18(2) 3220.13 0.017 19(2) 3518.97 3.208 20(2) 4260.30 0.101 21(2) 4419.97 0.217 22(2) 6637.25 0.893 23(2) 6790.47 0.912 24(2) 6994.73 4.242 2(1) 1(1) 246.23 1.069 3(1) 1(1) 300.23 0.016 3(1) 2(1) 470.52 0.028 4(1) 1(1) 494.45 0.126 4(1) 2(1) 662.76 0.181 4(1) 3(1) 716.17 0.025 5(1) 1(1) 526.97 0.003 5(1) 2(1) 697.14 0.002 5(1) 3(1) 747.99 0.463 5(1) 4(1) 942.77 0.389 6(1) 1(1) 619.08 0.019 6(1) 2(1) 788.01 0.388 6(1) 3(1) 840.73 0.172 6(1) 4(1) 1035.25 0.001 6(1) 5(1) 1067.02 0.322 7(1) 1(1) 675.12 0.053 7(1) 2(1) 843.53 0.640 7(1) 3(1) 897.38 0.013 7(1) 4(1) 1092.80 0.680 7(1) 5(1) 1124.46 0.019 7(1) 6(1) 1217.45 0.000 8(1) 1(1) 809.05 0.065 8(1) 2(1) 977.23 0.196 8(1) 3(1) 1029.48 0.212 8(1) 4(1) 1224.24 0.007 8(1) 5(1) 1255.32 0.568 8(1) 6(1) 1349.32 6.094 8(1) 7(1) 1404.04 0.037 9(1) 1(1) 829.95 0.848 9(1) 2(1) 1002.00 0.662 9(1) 3(1) 1052.49 0.010 9(1) 4(1) 1248.04 0.103 9(1) 5(1) 1279.45 0.014 9(1) 6(1) 1369.48 0.022 9(1) 7(1) 1429.62 0.012 9(1) 8(1) 1560.21 0.054 10(1) 1(1) 825.06 0.008 10(1) 2(1) 987.01 1.287 10(1) 3(1) 1047.42 2.962 10(1) 4(1) 1241.46 0.027 10(1) 5(1) 1274.05 0.577 10(1) 6(1) 1364.28 0.782 10(1) 7(1) 1422.27 0.043 10(1) 8(1) 1549.50 0.196 10(1) 9(1) 1576.59 0.129 11(1) 1(1) 986.85 1.396 11(1) 2(1) 1154.07 9.643 11(1) 3(1) 1208.87 0.003 11(1) 4(1) 1404.33 1.438 11(1) 5(1) 1436.17 0.000 11(1) 6(1) 1526.88 0.001 11(1) 7(1) 1585.08 0.060 11(1) 8(1) 1716.11 0.000 11(1) 9(1) 1736.20 20.614 11(1) 10(1) 1733.43 0.000 12(1) 1(1) 1016.96 0.118 12(1) 2(1) 1179.64 0.177 12(1) 3(1) 1236.33 0.192 12(1) 4(1) 1433.65 0.016 12(1) 5(1) 1465.12 0.118 12(1) 6(1) 1555.58 0.176 12(1) 7(1) 1613.41 0.020 12(1) 8(1) 1744.82 0.030 12(1) 9(1) 1765.57 0.079 12(1) 10(1) 1742.75 0.124 12(1) 11(1) 1924.05 0.000 13(1) 1(1) 1096.44 0.255 13(1) 2(1) 1280.75 0.170 13(1) 3(1) 1316.42 0.052 13(1) 4(1) 1511.52 0.088 13(1) 5(1) 1545.23 0.422 13(1) 6(1) 1635.65 0.125 13(1) 7(1) 1692.39 0.001 13(1) 8(1) 1825.73 2.152 13(1) 9(1) 1848.78 0.026 13(1) 10(1) 1833.42 0.149 13(1) 11(1) 2001.06 0.015 13(1) 12(1) 2032.11 0.060 14(1) 1(1) 1182.65 0.097 14(1) 2(1) 1349.21 0.090 14(1) 3(1) 1402.48 0.623 14(1) 4(1) 1596.84 0.013 14(1) 5(1) 1628.78 1.191 14(1) 6(1) 1719.60 4.535 14(1) 7(1) 1771.78 0.076 14(1) 8(1) 1906.46 2.703 14(1) 9(1) 1931.48 0.002 14(1) 10(1) 1926.83 0.367 14(1) 11(1) 2087.60 0.000 14(1) 12(1) 2118.09 0.002 14(1) 13(1) 2198.90 0.360 15(1) 1(1) 1208.84 0.120 15(1) 2(1) 1376.74 0.085 15(1) 3(1) 1428.84 0.089 15(1) 4(1) 1624.50 0.054 15(1) 5(1) 1654.63 1.951 15(1) 6(1) 1746.00 44.651 15(1) 7(1) 1803.96 0.000 15(1) 8(1) 1937.76 0.352 15(1) 9(1) 1953.82 0.011 15(1) 10(1) 1952.93 1.919 15(1) 11(1) 2113.36 0.034 15(1) 12(1) 2135.14 0.114 15(1) 13(1) 2228.94 1.664 15(1) 14(1) 2309.54 0.334 16(1) 1(1) 1292.86 0.614 16(1) 2(1) 1462.41 0.123 16(1) 3(1) 1514.23 0.020 16(1) 4(1) 1708.85 0.175 16(1) 5(1) 1741.45 0.010 16(1) 6(1) 1833.31 0.022 16(1) 7(1) 1890.27 0.007 16(1) 8(1) 2022.50 0.028 16(1) 9(1) 2043.65 0.039 16(1) 10(1) 2027.81 0.259 16(1) 11(1) 2201.76 0.344 16(1) 12(1) 2229.51 0.701 16(1) 13(1) 2309.56 0.143 16(1) 14(1) 2395.39 0.019 16(1) 15(1) 2418.45 0.101 17(1) 1(1) 1363.16 0.160 17(1) 2(1) 1531.57 0.002 17(1) 3(1) 1584.23 0.203 17(1) 4(1) 1778.51 0.002 17(1) 5(1) 1813.90 1.880 17(1) 6(1) 1899.29 0.909 17(1) 7(1) 1951.13 0.001 17(1) 8(1) 2090.51 0.049 17(1) 9(1) 2112.22 0.012 17(1) 10(1) 2110.68 0.517 17(1) 11(1) 2272.40 0.574 17(1) 12(1) 2301.37 0.004 17(1) 13(1) 2380.45 0.187 17(1) 14(1) 2451.84 1.812 17(1) 15(1) 2490.58 0.450 17(1) 16(1) 2578.07 0.003 18(1) 1(1) 1663.06 0.111 18(1) 2(1) 1835.61 0.555 18(1) 3(1) 1885.09 0.028 18(1) 4(1) 2080.06 0.064 18(1) 5(1) 2111.74 0.004 18(1) 6(1) 2204.79 0.001 18(1) 7(1) 2260.79 0.002 18(1) 8(1) 2392.95 0.003 18(1) 9(1) 2415.77 0.123 18(1) 10(1) 2400.07 0.032 18(1) 11(1) 2571.96 0.005 18(1) 12(1) 2598.03 0.022 18(1) 13(1) 2680.96 0.006 18(1) 14(1) 2766.46 0.009 18(1) 15(1) 2790.68 0.245 18(1) 16(1) 2865.07 0.604 18(1) 17(1) 2948.50 0.027 19(1) 1(1) 1808.66 1.297 19(1) 2(1) 1977.35 0.002 19(1) 3(1) 2029.27 0.342 19(1) 4(1) 2223.70 0.003 19(1) 5(1) 2253.83 0.192 19(1) 6(1) 2349.13 0.017 19(1) 7(1) 2405.61 0.021 19(1) 8(1) 2538.05 0.138 19(1) 9(1) 2561.00 0.008 19(1) 10(1) 2554.50 0.037 19(1) 11(1) 2716.26 0.003 19(1) 12(1) 2745.82 0.066 19(1) 13(1) 2825.72 0.160 19(1) 14(1) 2908.76 0.928 19(1) 15(1) 2938.74 0.005 19(1) 16(1) 3022.98 0.000 19(1) 17(1) 3089.97 0.364 19(1) 18(1) 3393.52 0.002 20(1) 1(1) 2186.54 0.245 20(1) 2(1) 2350.86 0.003 20(1) 3(1) 2405.45 0.006 20(1) 4(1) 2598.16 0.006 20(1) 5(1) 2632.91 0.015 20(1) 6(1) 2723.89 0.009 20(1) 7(1) 2780.30 0.001 20(1) 8(1) 2913.63 0.036 20(1) 9(1) 2932.93 0.015 20(1) 10(1) 2929.62 0.045 20(1) 11(1) 3087.29 0.046 20(1) 12(1) 3114.82 0.003 20(1) 13(1) 3183.96 0.026 20(1) 14(1) 3285.38 0.040 20(1) 15(1) 3296.66 0.258 20(1) 16(1) 3396.71 0.021 20(1) 17(1) 3468.19 0.065 20(1) 18(1) 3768.25 0.002 20(1) 19(1) 3914.09 0.172 21(1) 1(1) 2266.77 0.514 21(1) 2(1) 2432.72 0.181 21(1) 3(1) 2488.81 0.000 21(1) 4(1) 2682.39 0.090 21(1) 5(1) 2716.50 0.002 21(1) 6(1) 2807.47 0.004 21(1) 7(1) 2863.62 0.001 21(1) 8(1) 2997.20 0.006 21(1) 9(1) 3018.49 0.015 21(1) 10(1) 3011.75 0.010 21(1) 11(1) 3169.99 0.052 21(1) 12(1) 3199.50 0.000 21(1) 13(1) 3275.81 0.022 21(1) 14(1) 3369.77 0.004 21(1) 15(1) 3401.33 0.116 21(1) 16(1) 3481.97 0.052 21(1) 17(1) 3548.25 0.036 21(1) 18(1) 3851.83 0.025 21(1) 19(1) 3997.54 0.102 21(1) 20(1) 4312.43 0.264 22(1) 1(1) 3398.18 0.686 22(1) 2(1) 3556.55 0.084 22(1) 3(1) 3617.70 0.017 22(1) 4(1) 3812.78 0.002 22(1) 5(1) 3844.38 0.002 22(1) 6(1) 3935.76 0.007 22(1) 7(1) 3993.03 0.010 22(1) 8(1) 4127.43 0.018 22(1) 9(1) 4146.02 0.042 22(1) 10(1) 4150.93 0.196 22(1) 11(1) 4304.19 0.005 22(1) 12(1) 4334.45 0.343 22(1) 13(1) 4415.19 0.118 22(1) 14(1) 4499.00 0.007 22(1) 15(1) 4523.35 0.032 22(1) 16(1) 4605.00 0.078 22(1) 17(1) 4680.88 0.006 22(1) 18(1) 4945.43 0.035 22(1) 19(1) 5126.07 0.000 22(1) 20(1) 5500.86 0.002 22(1) 21(1) 5584.20 0.009 23(1) 1(1) 3477.48 0.312 23(1) 2(1) 3644.74 0.507 23(1) 3(1) 3699.88 0.000 23(1) 4(1) 3895.03 0.006 23(1) 5(1) 3926.50 0.001 23(1) 6(1) 4017.72 0.001 23(1) 7(1) 4075.01 0.003 23(1) 8(1) 4209.43 0.044 23(1) 9(1) 4228.52 0.036 23(1) 10(1) 4232.90 0.544 23(1) 11(1) 4386.22 0.005 23(1) 12(1) 4417.31 0.448 23(1) 13(1) 4497.53 0.125 23(1) 14(1) 4581.05 0.001 23(1) 15(1) 4605.80 0.041 23(1) 16(1) 4690.29 0.593 23(1) 17(1) 4762.85 0.000 23(1) 18(1) 5040.03 1.677 23(1) 19(1) 5208.30 0.000 23(1) 20(1) 5583.06 0.002 23(1) 21(1) 5666.24 0.038 23(1) 22(1) 6648.09 2.125 24(1) 1(1) 3616.38 0.051 24(1) 2(1) 3785.71 0.019 24(1) 3(1) 3837.56 0.060 24(1) 4(1) 4032.00 0.256 24(1) 5(1) 4064.90 0.017 24(1) 6(1) 4153.96 0.233 24(1) 7(1) 4209.30 0.842 24(1) 8(1) 4344.85 0.105 24(1) 9(1) 4368.75 0.002 24(1) 10(1) 4363.52 0.007 24(1) 11(1) 4525.20 0.002 24(1) 12(1) 4554.57 0.002 24(1) 13(1) 4635.10 0.043 24(1) 14(1) 4714.73 0.218 24(1) 15(1) 4743.55 0.042 24(1) 16(1) 4831.57 0.000 24(1) 17(1) 4885.01 0.874 24(1) 18(1) 5201.87 0.000 24(1) 19(1) 5345.36 0.656 24(1) 20(1) 5722.43 0.003 24(1) 21(1) 5805.96 0.000 24(1) 22(1) 6934.27 0.000 24(1) 23(1) 7016.36 0.000 ------------- Glycine-d2 IVn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 79.59 4.141 2(1) 168.15 35.851 3(1) 273.51 0.616 4(1) 443.83 8.678 5(1) 472.04 17.774 6(1) 605.60 147.362 7(1) 597.84 30.221 8(1) 760.79 170.214 9(1) 794.22 3.300 10(1) 858.80 43.345 11(1) 907.63 7.911 12(1) 956.38 16.120 13(1) 1058.21 3.490 14(1) 1119.89 209.648 15(1) 1207.22 26.013 16(1) 1261.31 5.432 17(1) 1351.31 40.112 18(1) 1629.59 38.303 19(1) 1775.02 216.552 20(1) 2089.66 15.022 21(1) 2199.36 4.402 22(1) 3359.89 6.915 23(1) 3440.62 14.312 24(1) 3580.03 65.313 1(2) 147.56 0.095 2(2) 306.73 1.813 3(2) 540.19 0.004 4(2) 886.00 0.126 5(2) 942.32 0.316 6(2) 1209.50 9.179 7(2) 1164.76 7.334 8(2) 1502.86 0.026 9(2) 1587.43 0.684 10(2) 1704.59 24.229 11(2) 1808.89 1.475 12(2) 1911.03 0.153 13(2) 2125.17 0.207 14(2) 2235.84 0.177 15(2) 2380.20 0.352 16(2) 2516.07 0.102 17(2) 2698.05 0.412 18(2) 3152.66 0.339 19(2) 3530.22 2.761 20(2) 4155.85 0.367 21(2) 4325.89 0.501 22(2) 6634.27 0.747 23(2) 6785.65 0.997 24(2) 6997.42 4.434 2(1) 1(1) 226.93 4.457 3(1) 1(1) 348.95 0.298 3(1) 2(1) 418.62 2.428 4(1) 1(1) 522.93 0.645 4(1) 2(1) 611.31 10.181 4(1) 3(1) 714.12 0.047 5(1) 1(1) 551.02 0.753 5(1) 2(1) 632.11 0.701 5(1) 3(1) 741.30 0.794 5(1) 4(1) 918.13 0.041 6(1) 1(1) 688.82 0.115 6(1) 2(1) 768.49 4.533 6(1) 3(1) 875.09 0.901 6(1) 4(1) 1050.50 0.814 6(1) 5(1) 1077.55 0.242 7(1) 1(1) 679.99 1.531 7(1) 2(1) 753.70 0.478 7(1) 3(1) 867.42 0.322 7(1) 4(1) 1042.35 0.350 7(1) 5(1) 1066.57 1.365 7(1) 6(1) 1186.24 6.016 8(1) 1(1) 842.63 2.666 8(1) 2(1) 929.38 1.936 8(1) 3(1) 1031.18 0.775 8(1) 4(1) 1203.44 0.219 8(1) 5(1) 1233.99 0.133 8(1) 6(1) 1367.42 0.100 8(1) 7(1) 1360.62 1.812 9(1) 1(1) 874.95 0.102 9(1) 2(1) 958.66 1.195 9(1) 3(1) 1064.12 0.098 9(1) 4(1) 1236.78 0.082 9(1) 5(1) 1268.34 0.073 9(1) 6(1) 1403.08 6.263 9(1) 7(1) 1391.92 0.344 9(1) 8(1) 1539.92 1.224 10(1) 1(1) 936.23 2.149 10(1) 2(1) 1009.45 3.138 10(1) 3(1) 1127.16 1.757 10(1) 4(1) 1303.79 0.187 10(1) 5(1) 1327.34 0.211 10(1) 6(1) 1464.12 0.387 10(1) 7(1) 1454.33 0.016 10(1) 8(1) 1577.65 0.072 10(1) 9(1) 1649.37 2.447 11(1) 1(1) 988.93 0.101 11(1) 2(1) 1078.45 4.544 11(1) 3(1) 1178.34 2.801 11(1) 4(1) 1350.09 0.135 11(1) 5(1) 1381.06 0.316 11(1) 6(1) 1512.68 0.122 11(1) 7(1) 1506.64 0.384 11(1) 8(1) 1660.72 2.934 11(1) 9(1) 1696.37 1.575 11(1) 10(1) 1759.72 3.207 12(1) 1(1) 1033.84 2.403 12(1) 2(1) 1117.97 17.124 12(1) 3(1) 1226.40 0.020 12(1) 4(1) 1399.98 0.855 12(1) 5(1) 1428.83 0.779 12(1) 6(1) 1561.54 0.176 12(1) 7(1) 1553.64 0.128 12(1) 8(1) 1716.42 0.478 12(1) 9(1) 1749.48 0.576 12(1) 10(1) 1812.33 1.069 12(1) 11(1) 1861.76 0.318 13(1) 1(1) 1137.55 0.157 13(1) 2(1) 1213.85 0.133 13(1) 3(1) 1325.40 0.179 13(1) 4(1) 1500.12 0.086 13(1) 5(1) 1526.48 0.082 13(1) 6(1) 1661.65 0.123 13(1) 7(1) 1651.84 0.106 13(1) 8(1) 1815.20 0.336 13(1) 9(1) 1849.16 0.312 13(1) 10(1) 1910.63 0.111 13(1) 11(1) 1962.21 0.266 13(1) 12(1) 2010.71 0.465 14(1) 1(1) 1199.61 1.126 14(1) 2(1) 1278.89 0.154 14(1) 3(1) 1389.53 1.800 14(1) 4(1) 1562.42 0.249 14(1) 5(1) 1589.30 8.906 14(1) 6(1) 1723.27 0.802 14(1) 7(1) 1714.02 0.915 14(1) 8(1) 1877.51 0.368 14(1) 9(1) 1912.32 0.273 14(1) 10(1) 1973.24 1.074 14(1) 11(1) 2024.67 0.236 14(1) 12(1) 2072.66 0.794 14(1) 13(1) 2174.35 1.475 15(1) 1(1) 1271.22 0.398 15(1) 2(1) 1353.46 0.167 15(1) 3(1) 1463.17 0.295 15(1) 4(1) 1635.87 0.254 15(1) 5(1) 1663.78 0.205 15(1) 6(1) 1796.80 3.018 15(1) 7(1) 1787.60 1.001 15(1) 8(1) 1951.07 0.560 15(1) 9(1) 1985.22 0.638 15(1) 10(1) 2046.52 1.737 15(1) 11(1) 2097.46 0.068 15(1) 12(1) 2150.41 0.042 15(1) 13(1) 2247.31 0.008 15(1) 14(1) 2305.25 1.841 16(1) 1(1) 1339.74 0.027 16(1) 2(1) 1423.57 0.240 16(1) 3(1) 1530.01 0.232 16(1) 4(1) 1704.23 0.148 16(1) 5(1) 1731.20 2.498 16(1) 6(1) 1868.12 0.548 16(1) 7(1) 1858.00 0.051 16(1) 8(1) 2016.40 0.058 16(1) 9(1) 2052.03 0.622 16(1) 10(1) 2115.59 0.353 16(1) 11(1) 2164.01 0.458 16(1) 12(1) 2217.02 1.069 16(1) 13(1) 2315.95 0.047 16(1) 14(1) 2376.03 0.182 16(1) 15(1) 2447.66 1.004 17(1) 1(1) 1432.27 0.225 17(1) 2(1) 1510.71 0.202 17(1) 3(1) 1620.54 0.698 17(1) 4(1) 1794.78 0.146 17(1) 5(1) 1822.32 0.096 17(1) 6(1) 1953.50 0.118 17(1) 7(1) 1953.48 0.010 17(1) 8(1) 2109.81 0.192 17(1) 9(1) 2139.40 0.533 17(1) 10(1) 2210.18 0.273 17(1) 11(1) 2263.78 1.946 17(1) 12(1) 2307.60 0.419 17(1) 13(1) 2407.74 0.259 17(1) 14(1) 2465.71 1.806 17(1) 15(1) 2538.96 0.157 17(1) 16(1) 2606.77 0.139 18(1) 1(1) 1666.75 0.079 18(1) 2(1) 1760.51 1.506 18(1) 3(1) 1856.78 0.187 18(1) 4(1) 2030.04 0.036 18(1) 5(1) 2058.88 0.005 18(1) 6(1) 2192.20 0.008 18(1) 7(1) 2184.28 0.015 18(1) 8(1) 2337.86 0.023 18(1) 9(1) 2373.86 0.027 18(1) 10(1) 2433.44 0.010 18(1) 11(1) 2486.20 0.045 18(1) 12(1) 2541.94 0.076 18(1) 13(1) 2641.28 0.042 18(1) 14(1) 2705.52 0.143 18(1) 15(1) 2776.39 0.240 18(1) 16(1) 2839.38 0.293 18(1) 17(1) 2937.76 0.144 19(1) 1(1) 1853.91 0.216 19(1) 2(1) 1936.50 0.376 19(1) 3(1) 2044.62 0.239 19(1) 4(1) 2217.88 0.016 19(1) 5(1) 2246.47 0.184 19(1) 6(1) 2376.53 0.060 19(1) 7(1) 2371.27 0.020 19(1) 8(1) 2535.72 0.155 19(1) 9(1) 2568.68 0.253 19(1) 10(1) 2629.56 0.018 19(1) 11(1) 2681.55 0.017 19(1) 12(1) 2729.72 0.007 19(1) 13(1) 2830.73 0.114 19(1) 14(1) 2893.57 0.372 19(1) 15(1) 2965.04 0.548 19(1) 16(1) 3034.43 0.103 19(1) 17(1) 3125.84 0.166 19(1) 18(1) 3358.73 0.393 20(1) 1(1) 2185.27 0.378 20(1) 2(1) 2283.83 0.011 20(1) 3(1) 2379.09 0.033 20(1) 4(1) 2549.31 0.020 20(1) 5(1) 2581.27 0.050 20(1) 6(1) 2713.27 0.011 20(1) 7(1) 2707.41 0.007 20(1) 8(1) 2864.22 0.124 20(1) 9(1) 2899.53 0.064 20(1) 10(1) 2968.16 0.359 20(1) 11(1) 3010.03 0.012 20(1) 12(1) 3055.63 0.026 20(1) 13(1) 3151.89 0.052 20(1) 14(1) 3224.11 0.144 20(1) 15(1) 3301.64 0.457 20(1) 16(1) 3364.16 0.003 20(1) 17(1) 3458.76 0.165 20(1) 18(1) 3693.53 0.012 20(1) 19(1) 3882.83 0.057 21(1) 1(1) 2270.16 0.135 21(1) 2(1) 2348.25 0.132 21(1) 3(1) 2463.24 0.014 21(1) 4(1) 2638.88 0.060 21(1) 5(1) 2663.05 0.022 21(1) 6(1) 2798.67 0.002 21(1) 7(1) 2787.45 0.021 21(1) 8(1) 2953.11 0.030 21(1) 9(1) 2986.42 0.024 21(1) 10(1) 3046.52 0.016 21(1) 11(1) 3093.10 0.021 21(1) 12(1) 3148.19 0.077 21(1) 13(1) 3241.33 0.080 21(1) 14(1) 3312.90 0.049 21(1) 15(1) 3388.88 0.307 21(1) 16(1) 3455.45 0.010 21(1) 17(1) 3540.09 0.127 21(1) 18(1) 3779.25 0.015 21(1) 19(1) 3966.48 0.015 21(1) 20(1) 4282.15 0.209 22(1) 1(1) 3438.77 1.028 22(1) 2(1) 3518.67 0.178 22(1) 3(1) 3630.14 0.178 22(1) 4(1) 3803.28 0.035 22(1) 5(1) 3832.17 0.026 22(1) 6(1) 3965.61 0.023 22(1) 7(1) 3958.17 0.007 22(1) 8(1) 4124.82 0.182 22(1) 9(1) 4155.41 0.018 22(1) 10(1) 4224.09 0.352 22(1) 11(1) 4269.14 0.204 22(1) 12(1) 4315.82 0.016 22(1) 13(1) 4415.39 0.093 22(1) 14(1) 4478.76 0.015 22(1) 15(1) 4549.63 0.076 22(1) 16(1) 4616.85 0.098 22(1) 17(1) 4712.09 0.015 22(1) 18(1) 4936.93 0.409 22(1) 19(1) 5135.62 0.039 22(1) 20(1) 5469.28 0.050 22(1) 21(1) 5553.47 0.011 23(1) 1(1) 3520.68 0.180 23(1) 2(1) 3596.82 0.673 23(1) 3(1) 3710.30 0.021 23(1) 4(1) 3883.49 0.006 23(1) 5(1) 3913.13 0.001 23(1) 6(1) 4046.21 0.013 23(1) 7(1) 4039.26 0.000 23(1) 8(1) 4205.69 0.450 23(1) 9(1) 4235.78 0.119 23(1) 10(1) 4306.16 0.616 23(1) 11(1) 4349.67 0.406 23(1) 12(1) 4396.42 0.025 23(1) 13(1) 4496.79 0.055 23(1) 14(1) 4559.64 0.007 23(1) 15(1) 4632.33 0.216 23(1) 16(1) 4698.00 0.484 23(1) 17(1) 4792.34 0.093 23(1) 18(1) 5004.20 2.322 23(1) 19(1) 5215.23 0.007 23(1) 20(1) 5549.98 0.058 23(1) 21(1) 5635.72 0.008 23(1) 22(1) 6665.96 1.870 24(1) 1(1) 3658.86 0.137 24(1) 2(1) 3743.30 0.007 24(1) 3(1) 3849.94 0.051 24(1) 4(1) 4021.63 0.174 24(1) 5(1) 4049.82 0.254 24(1) 6(1) 4182.34 0.302 24(1) 7(1) 4171.74 0.614 24(1) 8(1) 4339.49 0.048 24(1) 9(1) 4371.43 0.096 24(1) 10(1) 4439.29 0.001 24(1) 11(1) 4487.29 0.010 24(1) 12(1) 4536.27 0.001 24(1) 13(1) 4636.72 0.003 24(1) 14(1) 4698.26 0.071 24(1) 15(1) 4767.35 0.332 24(1) 16(1) 4832.70 0.257 24(1) 17(1) 4922.68 0.682 24(1) 18(1) 5166.03 0.005 24(1) 19(1) 5353.60 0.745 24(1) 20(1) 5687.86 0.019 24(1) 21(1) 5773.91 0.001 24(1) 22(1) 6939.69 0.000 24(1) 23(1) 7020.28 0.000 ------------- Glycine-d2 Vn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 66.89 1.575 2(1) 239.95 29.501 3(1) 281.72 7.622 4(1) 415.45 4.075 5(1) 519.83 14.692 6(1) 572.30 54.295 7(1) 651.60 72.188 8(1) 746.68 115.300 9(1) 788.12 4.239 10(1) 907.74 61.664 11(1) 900.25 13.980 12(1) 927.45 3.888 13(1) 1074.09 0.614 14(1) 1131.19 189.325 15(1) 1150.66 61.463 16(1) 1250.58 1.945 17(1) 1364.43 47.076 18(1) 1587.78 21.156 19(1) 1770.98 273.836 20(1) 2098.91 14.996 21(1) 2223.59 2.358 22(1) 3367.07 2.361 23(1) 3437.57 10.100 24(1) 3582.53 64.853 1(2) 132.86 0.138 2(2) 481.19 0.772 3(2) 563.38 0.038 4(2) 826.42 0.190 5(2) 1038.52 0.025 6(2) 1146.92 1.523 7(2) 1286.33 19.642 8(2) 1481.25 3.882 9(2) 1573.06 1.444 10(2) 1812.85 0.225 11(2) 1796.05 2.612 12(2) 1848.73 0.124 13(2) 2150.13 0.124 14(2) 2262.65 1.697 15(2) 2298.47 1.065 16(2) 2527.45 0.173 17(2) 2713.24 0.466 18(2) 3179.51 0.321 19(2) 3530.98 3.403 20(2) 4125.82 0.403 21(2) 4398.36 0.384 22(2) 6657.01 0.953 23(2) 6787.22 0.869 24(2) 7003.09 4.262 2(1) 1(1) 307.20 2.335 3(1) 1(1) 345.94 0.065 3(1) 2(1) 516.84 1.642 4(1) 1(1) 485.55 0.891 4(1) 2(1) 656.01 0.019 4(1) 3(1) 696.33 0.155 5(1) 1(1) 589.12 1.307 5(1) 2(1) 759.52 0.690 5(1) 3(1) 802.61 2.200 5(1) 4(1) 937.76 0.372 6(1) 1(1) 632.19 0.412 6(1) 2(1) 814.18 0.075 6(1) 3(1) 855.78 0.026 6(1) 4(1) 991.94 0.282 6(1) 5(1) 1092.34 0.644 7(1) 1(1) 714.17 1.260 7(1) 2(1) 879.36 2.797 7(1) 3(1) 924.09 0.861 7(1) 4(1) 1057.68 0.175 7(1) 5(1) 1161.09 0.700 7(1) 6(1) 1201.54 6.214 8(1) 1(1) 813.83 0.269 8(1) 2(1) 989.55 0.692 8(1) 3(1) 1029.69 0.469 8(1) 4(1) 1162.60 0.870 8(1) 5(1) 1267.08 0.130 8(1) 6(1) 1320.70 0.208 8(1) 7(1) 1389.69 0.344 9(1) 1(1) 855.55 0.181 9(1) 2(1) 1028.14 0.391 9(1) 3(1) 1067.74 0.109 9(1) 4(1) 1203.37 0.866 9(1) 5(1) 1302.43 0.987 9(1) 6(1) 1356.42 0.163 9(1) 7(1) 1428.24 0.251 9(1) 8(1) 1530.95 1.250 10(1) 1(1) 974.12 0.095 10(1) 2(1) 1154.50 2.838 10(1) 3(1) 1190.90 0.143 10(1) 4(1) 1322.21 0.053 10(1) 5(1) 1428.22 0.187 10(1) 6(1) 1482.23 0.127 10(1) 7(1) 1551.64 0.057 10(1) 8(1) 1655.90 2.456 10(1) 9(1) 1694.36 1.109 11(1) 1(1) 966.73 1.127 11(1) 2(1) 1143.34 0.141 11(1) 3(1) 1181.59 3.102 11(1) 4(1) 1314.51 0.466 11(1) 5(1) 1419.52 0.536 11(1) 6(1) 1474.40 0.246 11(1) 7(1) 1542.45 0.281 11(1) 8(1) 1647.37 0.062 11(1) 9(1) 1685.75 0.390 11(1) 10(1) 1802.98 2.306 12(1) 1(1) 993.01 0.057 12(1) 2(1) 1165.61 25.649 12(1) 3(1) 1206.49 2.181 12(1) 4(1) 1342.60 0.023 12(1) 5(1) 1447.82 0.032 12(1) 6(1) 1500.76 0.158 12(1) 7(1) 1569.43 0.091 12(1) 8(1) 1671.06 1.460 12(1) 9(1) 1714.46 0.275 12(1) 10(1) 1830.61 0.049 12(1) 11(1) 1820.54 0.101 13(1) 1(1) 1140.88 10.290 13(1) 2(1) 1312.69 0.388 13(1) 3(1) 1355.79 8.016 13(1) 4(1) 1492.27 0.060 13(1) 5(1) 1592.75 0.555 13(1) 6(1) 1647.10 0.647 13(1) 7(1) 1716.27 0.152 13(1) 8(1) 1818.06 0.152 13(1) 9(1) 1862.17 0.809 13(1) 10(1) 1981.21 0.049 13(1) 11(1) 1969.98 0.071 13(1) 12(1) 1999.37 0.023 14(1) 1(1) 1204.55 0.152 14(1) 2(1) 1376.19 1.250 14(1) 3(1) 1417.38 0.482 14(1) 4(1) 1550.93 0.060 14(1) 5(1) 1654.88 0.178 14(1) 6(1) 1707.18 1.338 14(1) 7(1) 1772.82 7.586 14(1) 8(1) 1882.06 0.263 14(1) 9(1) 1919.55 2.601 14(1) 10(1) 2043.66 0.254 14(1) 11(1) 2033.75 0.109 14(1) 12(1) 2061.20 0.080 14(1) 13(1) 2209.93 0.161 15(1) 1(1) 1217.18 0.270 15(1) 2(1) 1388.11 0.813 15(1) 3(1) 1431.09 0.056 15(1) 4(1) 1563.89 0.039 15(1) 5(1) 1670.58 1.088 15(1) 6(1) 1724.29 2.210 15(1) 7(1) 1792.47 0.638 15(1) 8(1) 1889.12 0.115 15(1) 9(1) 1938.84 0.362 15(1) 10(1) 2052.78 0.158 15(1) 11(1) 2049.07 0.073 15(1) 12(1) 2054.63 0.097 15(1) 13(1) 2223.49 0.125 15(1) 14(1) 2286.97 0.213 16(1) 1(1) 1332.73 0.054 16(1) 2(1) 1508.55 0.085 16(1) 3(1) 1549.66 0.185 16(1) 4(1) 1681.77 0.202 16(1) 5(1) 1787.85 0.011 16(1) 6(1) 1844.13 1.543 16(1) 7(1) 1911.10 0.053 16(1) 8(1) 2008.28 0.092 16(1) 9(1) 2052.63 0.383 16(1) 10(1) 2171.03 0.784 16(1) 11(1) 2165.88 1.115 16(1) 12(1) 2193.65 0.115 16(1) 13(1) 2338.78 0.094 16(1) 14(1) 2395.74 0.833 16(1) 15(1) 2414.16 0.198 17(1) 1(1) 1427.24 0.191 17(1) 2(1) 1599.59 0.051 17(1) 3(1) 1642.13 0.540 17(1) 4(1) 1775.79 0.094 17(1) 5(1) 1882.61 0.350 17(1) 6(1) 1932.56 0.374 17(1) 7(1) 2011.98 0.107 17(1) 8(1) 2103.71 0.892 17(1) 9(1) 2147.36 0.455 17(1) 10(1) 2271.54 0.183 17(1) 11(1) 2258.81 1.047 17(1) 12(1) 2286.82 0.061 17(1) 13(1) 2434.71 0.093 17(1) 14(1) 2486.36 1.607 17(1) 15(1) 2508.85 0.222 17(1) 16(1) 2619.91 0.255 18(1) 1(1) 1667.06 0.115 18(1) 2(1) 1846.90 0.478 18(1) 3(1) 1882.71 0.076 18(1) 4(1) 2015.44 0.013 18(1) 5(1) 2119.53 5.601 18(1) 6(1) 2173.63 0.015 18(1) 7(1) 2242.25 0.264 18(1) 8(1) 2345.47 0.027 18(1) 9(1) 2389.25 0.016 18(1) 10(1) 2499.37 0.126 18(1) 11(1) 2495.72 0.019 18(1) 12(1) 2512.65 0.043 18(1) 13(1) 2672.89 0.046 18(1) 14(1) 2734.92 0.027 18(1) 15(1) 2747.52 0.226 18(1) 16(1) 2859.21 0.286 18(1) 17(1) 2957.66 0.028 19(1) 1(1) 1842.53 1.292 19(1) 2(1) 2013.78 0.246 19(1) 3(1) 2056.48 0.183 19(1) 4(1) 2190.53 0.051 19(1) 5(1) 2291.93 0.240 19(1) 6(1) 2348.14 0.030 19(1) 7(1) 2415.45 0.012 19(1) 8(1) 2521.50 0.009 19(1) 9(1) 2563.27 0.186 19(1) 10(1) 2682.28 0.083 19(1) 11(1) 2671.95 0.029 19(1) 12(1) 2702.49 0.004 19(1) 13(1) 2848.60 0.044 19(1) 14(1) 2908.69 0.939 19(1) 15(1) 2925.56 0.065 19(1) 16(1) 3039.60 0.157 19(1) 17(1) 3133.85 0.236 19(1) 18(1) 3375.70 0.001 20(1) 1(1) 2161.96 0.331 20(1) 2(1) 2338.70 0.002 20(1) 3(1) 2377.20 0.024 20(1) 4(1) 2508.42 0.069 20(1) 5(1) 2613.61 0.044 20(1) 6(1) 2668.26 0.005 20(1) 7(1) 2735.50 0.021 20(1) 8(1) 2838.87 0.171 20(1) 9(1) 2881.97 0.056 20(1) 10(1) 3000.71 0.009 20(1) 11(1) 2986.09 0.195 20(1) 12(1) 3012.81 0.282 20(1) 13(1) 3154.08 0.106 20(1) 14(1) 3230.32 0.081 20(1) 15(1) 3239.18 0.465 20(1) 16(1) 3356.81 0.002 20(1) 17(1) 3453.66 0.163 20(1) 18(1) 3694.40 0.015 20(1) 19(1) 3869.60 0.106 21(1) 1(1) 2293.55 0.101 21(1) 2(1) 2467.89 0.061 21(1) 3(1) 2511.23 0.010 21(1) 4(1) 2646.66 0.040 21(1) 5(1) 2748.23 0.003 21(1) 6(1) 2801.67 0.004 21(1) 7(1) 2869.49 0.009 21(1) 8(1) 2974.30 0.006 21(1) 9(1) 3015.00 0.008 21(1) 10(1) 3132.15 0.008 21(1) 11(1) 3127.52 0.045 21(1) 12(1) 3156.39 0.015 21(1) 13(1) 3296.40 0.088 21(1) 14(1) 3363.40 0.009 21(1) 15(1) 3379.22 0.155 21(1) 16(1) 3494.73 0.049 21(1) 17(1) 3587.29 0.016 21(1) 18(1) 3828.59 0.029 21(1) 19(1) 4004.63 0.139 21(1) 20(1) 4311.14 0.139 22(1) 1(1) 3433.53 0.004 22(1) 2(1) 3609.19 0.020 22(1) 3(1) 3647.88 0.043 22(1) 4(1) 3782.28 0.011 22(1) 5(1) 3886.94 0.010 22(1) 6(1) 3940.83 0.008 22(1) 7(1) 4009.31 0.014 22(1) 8(1) 4117.12 0.116 22(1) 9(1) 4155.52 0.005 22(1) 10(1) 4274.56 0.120 22(1) 11(1) 4270.63 0.259 22(1) 12(1) 4296.84 0.135 22(1) 13(1) 4441.04 0.036 22(1) 14(1) 4503.11 0.067 22(1) 15(1) 4515.53 0.027 22(1) 16(1) 4629.85 0.067 22(1) 17(1) 4726.24 0.009 22(1) 18(1) 4961.89 0.069 22(1) 19(1) 5142.59 0.003 22(1) 20(1) 5463.08 0.065 22(1) 21(1) 5596.23 0.012 23(1) 1(1) 3504.07 0.006 23(1) 2(1) 3679.14 0.208 23(1) 3(1) 3718.29 0.058 23(1) 4(1) 3852.87 0.001 23(1) 5(1) 3957.43 0.006 23(1) 6(1) 4011.41 0.011 23(1) 7(1) 4079.95 0.010 23(1) 8(1) 4187.47 0.354 23(1) 9(1) 4226.10 0.017 23(1) 10(1) 4345.58 0.201 23(1) 11(1) 4341.64 0.418 23(1) 12(1) 4367.66 0.301 23(1) 13(1) 4511.67 0.044 23(1) 14(1) 4573.86 0.077 23(1) 15(1) 4586.73 0.036 23(1) 16(1) 4701.69 0.394 23(1) 17(1) 4797.26 0.200 23(1) 18(1) 5014.97 2.042 23(1) 19(1) 5213.03 0.003 23(1) 20(1) 5533.92 0.026 23(1) 21(1) 5666.75 0.027 23(1) 22(1) 6655.63 2.257 24(1) 1(1) 3650.85 0.032 24(1) 2(1) 3822.00 0.030 24(1) 3(1) 3864.00 0.062 24(1) 4(1) 3997.40 0.165 24(1) 5(1) 4100.84 0.158 24(1) 6(1) 4151.16 0.560 24(1) 7(1) 4220.62 0.529 24(1) 8(1) 4328.93 0.012 24(1) 9(1) 4368.22 0.106 24(1) 10(1) 4489.89 0.015 24(1) 11(1) 4482.29 0.004 24(1) 12(1) 4509.97 0.000 24(1) 13(1) 4656.42 0.011 24(1) 14(1) 4714.02 0.256 24(1) 15(1) 4733.02 0.011 24(1) 16(1) 4838.90 0.385 24(1) 17(1) 4933.63 0.617 24(1) 18(1) 5182.52 0.005 24(1) 19(1) 5356.33 0.685 24(1) 20(1) 5677.03 0.008 24(1) 21(1) 5811.69 0.000 24(1) 22(1) 6949.39 0.001 24(1) 23(1) 7019.90 0.001 ------------- Glycine-d2 VIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 87.55 3.477 2(1) 175.43 50.337 3(1) 253.85 25.678 4(1) 431.19 66.729 5(1) 451.76 1.994 6(1) 496.71 20.101 7(1) 631.71 11.161 8(1) 800.00 9.190 9(1) 803.69 0.182 10(1) 819.78 129.641 11(1) 941.64 1.507 12(1) 988.70 16.097 13(1) 1045.65 35.181 14(1) 1125.30 19.719 15(1) 1199.66 55.995 16(1) 1272.35 0.099 17(1) 1280.37 207.958 18(1) 1667.26 18.660 19(1) 1801.71 213.384 20(1) 2133.35 11.481 21(1) 2196.13 4.625 22(1) 3370.45 4.426 23(1) 3419.55 9.525 24(1) 3614.84 44.300 1(2) 178.12 0.105 2(2) 330.07 1.039 3(2) 513.31 0.117 4(2) 862.98 1.127 5(2) 903.10 0.108 6(2) 983.37 4.203 7(2) 1262.60 0.021 8(2) 1596.90 1.155 9(2) 1606.94 0.575 10(2) 1582.93 0.542 11(2) 1882.69 2.905 12(2) 1972.09 0.123 13(2) 2073.74 0.230 14(2) 2238.80 0.106 15(2) 2394.62 1.376 16(2) 2518.24 0.076 17(2) 2545.24 0.081 18(2) 3227.48 0.004 19(2) 3582.87 4.065 20(2) 4224.58 0.135 21(2) 4370.80 0.255 22(2) 6611.51 0.922 23(2) 6751.90 0.875 24(2) 7064.88 4.072 2(1) 1(1) 278.45 1.128 3(1) 1(1) 344.83 0.401 3(1) 2(1) 434.78 0.003 4(1) 1(1) 517.91 0.482 4(1) 2(1) 606.21 0.067 4(1) 3(1) 687.30 0.013 5(1) 1(1) 541.27 7.058 5(1) 2(1) 629.84 0.031 5(1) 3(1) 707.80 0.127 5(1) 4(1) 881.62 0.000 6(1) 1(1) 580.65 0.224 6(1) 2(1) 671.65 0.464 6(1) 3(1) 752.01 0.005 6(1) 4(1) 919.91 2.211 6(1) 5(1) 945.85 0.001 7(1) 1(1) 723.38 0.017 7(1) 2(1) 809.32 0.100 7(1) 3(1) 888.39 4.457 7(1) 4(1) 1063.66 0.018 7(1) 5(1) 1082.91 0.557 7(1) 6(1) 1129.93 0.005 8(1) 1(1) 887.79 0.004 8(1) 2(1) 976.63 0.090 8(1) 3(1) 1055.15 0.217 8(1) 4(1) 1228.67 0.003 8(1) 5(1) 1251.44 9.445 8(1) 6(1) 1297.17 0.016 8(1) 7(1) 1431.32 2.712 9(1) 1(1) 891.78 0.065 9(1) 2(1) 979.23 15.475 9(1) 3(1) 1061.17 0.013 9(1) 4(1) 1235.10 0.215 9(1) 5(1) 1255.79 0.000 9(1) 6(1) 1303.76 71.434 9(1) 7(1) 1433.63 0.035 9(1) 8(1) 1602.79 0.013 10(1) 1(1) 907.07 0.114 10(1) 2(1) 992.18 1.187 10(1) 3(1) 1074.81 5.428 10(1) 4(1) 1250.40 0.029 10(1) 5(1) 1270.69 0.985 10(1) 6(1) 1316.04 0.024 10(1) 7(1) 1448.66 0.507 10(1) 8(1) 1618.28 0.449 10(1) 9(1) 1622.38 0.128 11(1) 1(1) 1027.29 3.059 11(1) 2(1) 1111.76 0.269 11(1) 3(1) 1197.92 0.001 11(1) 4(1) 1373.41 9.269 11(1) 5(1) 1392.81 0.000 11(1) 6(1) 1438.98 1.031 11(1) 7(1) 1572.63 0.000 11(1) 8(1) 1739.32 0.010 11(1) 9(1) 1743.76 1.856 11(1) 10(1) 1760.79 0.000 12(1) 1(1) 1076.37 0.127 12(1) 2(1) 1165.33 0.315 12(1) 3(1) 1243.41 0.219 12(1) 4(1) 1420.82 0.044 12(1) 5(1) 1440.56 0.055 12(1) 6(1) 1483.89 0.000 12(1) 7(1) 1617.28 3.005 12(1) 8(1) 1787.76 0.020 12(1) 9(1) 1794.63 0.073 12(1) 10(1) 1787.57 0.284 12(1) 11(1) 1929.42 0.001 13(1) 1(1) 1135.26 0.012 13(1) 2(1) 1213.29 0.090 13(1) 3(1) 1301.50 0.068 13(1) 4(1) 1476.14 0.010 13(1) 5(1) 1496.26 0.016 13(1) 6(1) 1541.49 0.033 13(1) 7(1) 1676.23 0.353 13(1) 8(1) 1843.38 0.112 13(1) 9(1) 1848.90 0.025 13(1) 10(1) 1860.05 0.908 13(1) 11(1) 1984.17 0.000 13(1) 12(1) 2031.62 0.349 14(1) 1(1) 1209.12 0.014 14(1) 2(1) 1299.10 0.410 14(1) 3(1) 1377.02 1.256 14(1) 4(1) 1553.40 0.007 14(1) 5(1) 1571.35 0.221 14(1) 6(1) 1618.44 0.027 14(1) 7(1) 1751.06 1.042 14(1) 8(1) 1920.56 1.353 14(1) 9(1) 1921.85 0.007 14(1) 10(1) 1934.93 0.950 14(1) 11(1) 2061.10 0.001 14(1) 12(1) 2104.61 0.819 14(1) 13(1) 2166.45 0.192 15(1) 1(1) 1285.85 0.018 15(1) 2(1) 1374.45 0.099 15(1) 3(1) 1454.43 0.200 15(1) 4(1) 1631.21 0.068 15(1) 5(1) 1647.90 0.707 15(1) 6(1) 1696.64 0.036 15(1) 7(1) 1830.03 0.202 15(1) 8(1) 1996.80 0.530 15(1) 9(1) 1997.57 0.016 15(1) 10(1) 2016.30 1.506 15(1) 11(1) 2135.60 0.171 15(1) 12(1) 2194.37 0.351 15(1) 13(1) 2245.09 1.086 15(1) 14(1) 2315.17 0.010 16(1) 1(1) 1350.84 0.002 16(1) 2(1) 1435.61 0.126 16(1) 3(1) 1518.66 0.018 16(1) 4(1) 1693.11 0.052 16(1) 5(1) 1714.36 0.012 16(1) 6(1) 1758.68 0.002 16(1) 7(1) 1894.09 0.024 16(1) 8(1) 2062.26 0.012 16(1) 9(1) 2064.95 0.038 16(1) 10(1) 2071.59 0.218 16(1) 11(1) 2204.03 0.181 16(1) 12(1) 2252.82 0.284 16(1) 13(1) 2305.87 0.072 16(1) 14(1) 2380.65 0.113 16(1) 15(1) 2459.00 0.065 17(1) 1(1) 1367.10 0.746 17(1) 2(1) 1456.09 0.025 17(1) 3(1) 1533.88 0.642 17(1) 4(1) 1707.74 0.023 17(1) 5(1) 1728.74 2.903 17(1) 6(1) 1768.49 0.216 17(1) 7(1) 1908.33 0.150 17(1) 8(1) 2074.15 0.648 17(1) 9(1) 2079.15 0.031 17(1) 10(1) 2096.05 2.552 17(1) 11(1) 2224.51 0.008 17(1) 12(1) 2267.78 1.003 17(1) 13(1) 2322.17 2.234 17(1) 14(1) 2392.36 3.028 17(1) 15(1) 2467.71 0.998 17(1) 16(1) 2540.83 0.003 18(1) 1(1) 1718.39 0.335 18(1) 2(1) 1810.07 0.556 18(1) 3(1) 1885.78 0.028 18(1) 4(1) 2060.96 0.038 18(1) 5(1) 2081.08 0.006 18(1) 6(1) 2126.19 0.032 18(1) 7(1) 2263.84 0.001 18(1) 8(1) 2428.78 0.002 18(1) 9(1) 2434.08 0.142 18(1) 10(1) 2440.14 0.031 18(1) 11(1) 2570.85 0.005 18(1) 12(1) 2616.15 0.004 18(1) 13(1) 2674.01 0.035 18(1) 14(1) 2749.28 0.078 18(1) 15(1) 2827.38 0.131 18(1) 16(1) 2878.69 0.647 18(1) 17(1) 2908.62 0.022 19(1) 1(1) 1888.22 0.156 19(1) 2(1) 1976.03 0.000 19(1) 3(1) 2057.10 0.217 19(1) 4(1) 2232.75 0.239 19(1) 5(1) 2253.58 0.033 19(1) 6(1) 2296.66 0.000 19(1) 7(1) 2428.76 0.060 19(1) 8(1) 2598.94 0.308 19(1) 9(1) 2604.46 0.000 19(1) 10(1) 2621.99 0.009 19(1) 11(1) 2739.25 0.027 19(1) 12(1) 2790.32 0.001 19(1) 13(1) 2846.51 0.143 19(1) 14(1) 2919.73 0.162 19(1) 15(1) 2998.43 0.074 19(1) 16(1) 3064.59 0.000 19(1) 17(1) 3078.65 0.014 19(1) 18(1) 3431.24 0.118 20(1) 1(1) 2215.03 0.037 20(1) 2(1) 2301.48 0.002 20(1) 3(1) 2383.49 0.016 20(1) 4(1) 2558.71 0.011 20(1) 5(1) 2579.53 0.035 20(1) 6(1) 2623.54 0.011 20(1) 7(1) 2758.60 0.013 20(1) 8(1) 2926.43 0.033 20(1) 9(1) 2929.23 0.012 20(1) 10(1) 2948.49 0.051 20(1) 11(1) 3064.06 0.084 20(1) 12(1) 3111.11 0.006 20(1) 13(1) 3159.48 0.034 20(1) 14(1) 3245.81 0.043 20(1) 15(1) 3319.27 0.285 20(1) 16(1) 3388.54 0.024 20(1) 17(1) 3407.26 0.222 20(1) 18(1) 3756.15 0.004 20(1) 19(1) 3928.30 0.009 21(1) 1(1) 2291.80 0.201 21(1) 2(1) 2375.68 0.250 21(1) 3(1) 2460.38 0.000 21(1) 4(1) 2635.72 0.128 21(1) 5(1) 2656.54 0.001 21(1) 6(1) 2699.88 0.031 21(1) 7(1) 2835.60 0.003 21(1) 8(1) 3003.30 0.001 21(1) 9(1) 3008.06 0.000 21(1) 10(1) 3021.35 0.011 21(1) 11(1) 3144.52 0.087 21(1) 12(1) 3182.92 0.000 21(1) 13(1) 3244.13 0.028 21(1) 14(1) 3324.80 0.009 21(1) 15(1) 3408.43 0.159 21(1) 16(1) 3461.78 0.049 21(1) 17(1) 3485.11 0.111 21(1) 18(1) 3833.09 0.024 21(1) 19(1) 4005.11 0.009 21(1) 20(1) 4267.75 0.266 22(1) 1(1) 3429.42 0.001 22(1) 2(1) 3516.92 0.006 22(1) 3(1) 3600.56 0.014 22(1) 4(1) 3775.84 0.012 22(1) 5(1) 3795.70 0.004 22(1) 6(1) 3840.86 0.001 22(1) 7(1) 3975.25 0.002 22(1) 8(1) 4144.39 0.008 22(1) 9(1) 4145.92 0.045 22(1) 10(1) 4169.72 0.135 22(1) 11(1) 4285.16 0.004 22(1) 12(1) 4334.26 0.405 22(1) 13(1) 4390.79 0.069 22(1) 14(1) 4464.36 0.037 22(1) 15(1) 4542.05 0.029 22(1) 16(1) 4601.30 0.073 22(1) 17(1) 4623.41 0.005 22(1) 18(1) 4937.78 0.031 22(1) 19(1) 5145.67 0.039 22(1) 20(1) 5470.89 0.001 22(1) 21(1) 5547.64 0.005 23(1) 1(1) 3505.21 0.290 23(1) 2(1) 3592.12 0.763 23(1) 3(1) 3676.23 0.001 23(1) 4(1) 3851.43 0.006 23(1) 5(1) 3871.30 0.000 23(1) 6(1) 3916.43 0.002 23(1) 7(1) 4050.75 0.001 23(1) 8(1) 4220.01 0.013 23(1) 9(1) 4221.85 0.027 23(1) 10(1) 4245.06 0.430 23(1) 11(1) 4360.68 0.004 23(1) 12(1) 4410.62 0.547 23(1) 13(1) 4466.69 0.101 23(1) 14(1) 4540.32 0.023 23(1) 15(1) 4617.88 0.028 23(1) 16(1) 4679.74 0.653 23(1) 17(1) 4699.17 0.002 23(1) 18(1) 5027.53 1.600 23(1) 19(1) 5220.98 0.028 23(1) 20(1) 5546.58 0.004 23(1) 21(1) 5623.15 0.021 23(1) 22(1) 6615.21 2.068 24(1) 1(1) 3703.52 0.066 24(1) 2(1) 3790.40 0.000 24(1) 3(1) 3870.95 0.030 24(1) 4(1) 4039.35 0.225 24(1) 5(1) 4065.98 0.108 24(1) 6(1) 4101.72 0.377 24(1) 7(1) 4245.39 0.092 24(1) 8(1) 4413.92 0.071 24(1) 9(1) 4418.61 0.005 24(1) 10(1) 4434.18 0.043 24(1) 11(1) 4556.13 0.005 24(1) 12(1) 4603.24 0.043 24(1) 13(1) 4660.59 0.043 24(1) 14(1) 4731.31 0.180 24(1) 15(1) 4807.03 0.566 24(1) 16(1) 4877.39 0.000 24(1) 17(1) 4891.40 0.888 24(1) 18(1) 5244.34 0.000 24(1) 19(1) 5413.17 0.143 24(1) 20(1) 5742.06 0.004 24(1) 21(1) 5818.79 0.001 24(1) 22(1) 6958.83 0.001 ------------- Glycine-d3 Ip ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 80.01 1.913 2(1) 161.15 22.238 3(1) 240.63 9.455 4(1) 393.99 45.616 5(1) 435.08 33.657 6(1) 570.50 0.821 7(1) 564.08 17.171 8(1) 675.75 82.784 9(1) 781.14 3.015 10(1) 810.16 16.404 11(1) 993.32 90.415 12(1) 1066.33 1.184 13(1) 1080.37 16.507 14(1) 1204.25 14.564 15(1) 1213.28 118.811 16(1) 1282.84 0.020 17(1) 1376.80 14.893 18(1) 1429.02 12.269 19(1) 1764.44 184.003 20(1) 2478.58 3.612 21(1) 2554.37 5.823 22(1) 2638.23 39.582 23(1) 2949.34 16.566 24(1) 2960.29 5.007 1(2) 171.48 0.231 2(2) 317.35 0.220 3(2) 482.54 0.321 4(2) 782.50 1.111 5(2) 870.31 0.080 6(2) 1140.62 0.075 7(2) 1126.62 4.804 8(2) 1340.77 0.141 9(2) 1563.46 0.199 10(2) 1619.27 1.380 11(2) 1977.03 0.543 12(2) 2130.03 0.087 13(2) 2153.18 0.173 14(2) 2401.76 0.814 15(2) 2415.35 0.040 16(2) 2559.78 0.011 17(2) 2732.83 0.450 18(2) 2837.47 0.342 19(2) 3507.74 3.160 20(2) 4872.12 0.427 21(2) 5057.91 0.481 22(2) 5189.66 2.407 23(2) 5800.92 0.263 24(2) 5863.90 0.559 2(1) 1(1) 251.96 1.833 3(1) 1(1) 324.06 0.009 3(1) 2(1) 406.95 0.572 4(1) 1(1) 476.86 0.730 4(1) 2(1) 553.77 0.450 4(1) 3(1) 634.77 0.000 5(1) 1(1) 513.27 0.375 5(1) 2(1) 598.15 0.075 5(1) 3(1) 675.96 0.079 5(1) 4(1) 829.28 0.007 6(1) 1(1) 650.87 0.289 6(1) 2(1) 733.64 0.059 6(1) 3(1) 811.33 0.594 6(1) 4(1) 965.20 0.001 6(1) 5(1) 1005.72 0.196 7(1) 1(1) 648.80 0.018 7(1) 2(1) 725.00 0.026 7(1) 3(1) 805.29 0.057 7(1) 4(1) 951.35 1.212 7(1) 5(1) 999.53 0.001 7(1) 6(1) 1131.13 0.021 8(1) 1(1) 757.58 0.099 8(1) 2(1) 838.02 0.394 8(1) 3(1) 914.98 0.186 8(1) 4(1) 1069.18 0.015 8(1) 5(1) 1109.70 0.057 8(1) 6(1) 1249.57 1.161 8(1) 7(1) 1238.26 0.006 9(1) 1(1) 864.31 0.039 9(1) 2(1) 947.12 0.082 9(1) 3(1) 1021.33 0.017 9(1) 4(1) 1174.48 5.291 9(1) 5(1) 1216.10 0.012 9(1) 6(1) 1351.67 0.026 9(1) 7(1) 1345.24 0.791 9(1) 8(1) 1453.59 0.101 10(1) 1(1) 895.64 0.031 10(1) 2(1) 972.81 0.099 10(1) 3(1) 1048.68 3.520 10(1) 4(1) 1205.54 0.005 10(1) 5(1) 1244.92 0.148 10(1) 6(1) 1380.67 0.140 10(1) 7(1) 1375.55 0.000 10(1) 8(1) 1473.70 0.892 10(1) 9(1) 1588.75 0.000 11(1) 1(1) 1071.19 0.083 11(1) 2(1) 1154.94 0.001 11(1) 3(1) 1233.79 0.477 11(1) 4(1) 1386.15 0.035 11(1) 5(1) 1426.98 0.159 11(1) 6(1) 1561.60 0.899 11(1) 7(1) 1553.63 0.003 11(1) 8(1) 1666.44 1.777 11(1) 9(1) 1773.41 0.004 11(1) 10(1) 1803.17 0.552 12(1) 1(1) 1147.66 0.339 12(1) 2(1) 1223.24 70.006 12(1) 3(1) 1308.80 0.003 12(1) 4(1) 1460.49 0.108 12(1) 5(1) 1501.19 0.000 12(1) 6(1) 1636.75 0.002 12(1) 7(1) 1628.11 0.941 12(1) 8(1) 1739.63 0.005 12(1) 9(1) 1845.61 0.202 12(1) 10(1) 1877.94 0.006 12(1) 11(1) 2061.09 0.001 13(1) 1(1) 1158.75 0.049 13(1) 2(1) 1241.02 0.008 13(1) 3(1) 1323.10 0.020 13(1) 4(1) 1474.30 0.001 13(1) 5(1) 1514.92 0.050 13(1) 6(1) 1650.49 0.191 13(1) 7(1) 1644.30 0.000 13(1) 8(1) 1756.49 26.394 13(1) 9(1) 1860.41 0.033 13(1) 10(1) 1894.66 0.591 13(1) 11(1) 2072.52 0.025 13(1) 12(1) 2144.91 0.018 14(1) 1(1) 1284.94 0.525 14(1) 2(1) 1366.06 0.014 14(1) 3(1) 1445.07 0.916 14(1) 4(1) 1596.79 0.002 14(1) 5(1) 1637.05 0.073 14(1) 6(1) 1775.59 36.339 14(1) 7(1) 1767.26 0.005 14(1) 8(1) 1877.07 0.177 14(1) 9(1) 1984.86 0.022 14(1) 10(1) 2013.78 0.267 14(1) 11(1) 2191.69 1.988 14(1) 12(1) 2269.17 0.004 14(1) 13(1) 2281.95 0.123 15(1) 1(1) 1300.41 0.068 15(1) 2(1) 1383.68 0.174 15(1) 3(1) 1460.77 0.105 15(1) 4(1) 1613.71 0.005 15(1) 5(1) 1654.32 0.067 15(1) 6(1) 1790.33 2.218 15(1) 7(1) 1783.53 0.028 15(1) 8(1) 1889.02 0.192 15(1) 9(1) 1998.20 0.185 15(1) 10(1) 2031.97 0.133 15(1) 11(1) 2211.33 0.362 15(1) 12(1) 2285.01 0.059 15(1) 13(1) 2296.05 0.226 15(1) 14(1) 2414.70 0.053 16(1) 1(1) 1362.75 0.074 16(1) 2(1) 1443.17 0.119 16(1) 3(1) 1522.20 0.000 16(1) 4(1) 1676.70 0.415 16(1) 5(1) 1718.50 0.002 16(1) 6(1) 1853.05 0.000 16(1) 7(1) 1847.33 0.110 16(1) 8(1) 1958.33 0.000 16(1) 9(1) 2063.02 0.021 16(1) 10(1) 2094.77 0.012 16(1) 11(1) 2275.76 0.000 16(1) 12(1) 2346.49 0.069 16(1) 13(1) 2359.96 0.003 16(1) 14(1) 2484.35 0.044 16(1) 15(1) 2499.25 0.163 17(1) 1(1) 1456.43 0.448 17(1) 2(1) 1538.36 0.001 17(1) 3(1) 1615.86 0.319 17(1) 4(1) 1769.27 0.001 17(1) 5(1) 1809.96 0.493 17(1) 6(1) 1945.75 0.047 17(1) 7(1) 1939.94 0.003 17(1) 8(1) 2049.77 0.162 17(1) 9(1) 2156.20 0.000 17(1) 10(1) 2184.71 1.058 17(1) 11(1) 2366.88 0.360 17(1) 12(1) 2440.09 0.055 17(1) 13(1) 2453.20 0.354 17(1) 14(1) 2573.44 0.349 17(1) 15(1) 2594.57 0.289 17(1) 16(1) 2646.51 0.000 18(1) 1(1) 1512.59 0.001 18(1) 2(1) 1594.18 0.053 18(1) 3(1) 1670.66 0.035 18(1) 4(1) 1822.92 0.064 18(1) 5(1) 1865.66 0.007 18(1) 6(1) 2001.01 0.009 18(1) 7(1) 1993.44 0.189 18(1) 8(1) 2105.49 0.029 18(1) 9(1) 2210.82 0.078 18(1) 10(1) 2242.95 0.064 18(1) 11(1) 2423.79 0.021 18(1) 12(1) 2488.58 0.126 18(1) 13(1) 2509.39 0.006 18(1) 14(1) 2634.63 0.072 18(1) 15(1) 2650.54 0.006 18(1) 16(1) 2709.87 0.000 18(1) 17(1) 2805.21 0.151 19(1) 1(1) 1843.85 0.312 19(1) 2(1) 1924.90 0.000 19(1) 3(1) 2004.51 0.253 19(1) 4(1) 2158.98 0.014 19(1) 5(1) 2198.98 0.101 19(1) 6(1) 2328.64 0.073 19(1) 7(1) 2326.62 0.001 19(1) 8(1) 2440.47 0.062 19(1) 9(1) 2544.79 0.000 19(1) 10(1) 2575.75 0.052 19(1) 11(1) 2755.98 1.289 19(1) 12(1) 2829.00 0.013 19(1) 13(1) 2844.30 0.062 19(1) 14(1) 2965.33 0.019 19(1) 15(1) 2984.10 0.040 19(1) 16(1) 3047.59 0.891 19(1) 17(1) 3139.62 0.068 19(1) 18(1) 3194.33 0.020 20(1) 1(1) 2533.54 0.002 20(1) 2(1) 2616.27 0.001 20(1) 3(1) 2697.08 0.005 20(1) 4(1) 2850.43 0.000 20(1) 5(1) 2891.19 0.005 20(1) 6(1) 3026.92 0.010 20(1) 7(1) 3020.63 0.001 20(1) 8(1) 3136.57 0.123 20(1) 9(1) 3234.94 0.002 20(1) 10(1) 3271.05 0.107 20(1) 11(1) 3449.45 0.003 20(1) 12(1) 3521.39 0.019 20(1) 13(1) 3532.79 0.048 20(1) 14(1) 3663.82 0.040 20(1) 15(1) 3665.92 0.006 20(1) 16(1) 3737.42 0.047 20(1) 17(1) 3830.75 0.070 20(1) 18(1) 3886.24 0.025 20(1) 19(1) 4220.58 0.018 21(1) 1(1) 2632.27 0.240 21(1) 2(1) 2714.62 0.235 21(1) 3(1) 2795.27 0.003 21(1) 4(1) 2948.56 0.085 21(1) 5(1) 2989.39 0.005 21(1) 6(1) 3124.92 0.015 21(1) 7(1) 3118.87 0.001 21(1) 8(1) 3234.50 0.200 21(1) 9(1) 3334.40 0.038 21(1) 10(1) 3369.81 0.165 21(1) 11(1) 3547.69 0.014 21(1) 12(1) 3620.55 0.159 21(1) 13(1) 3631.18 0.028 21(1) 14(1) 3757.61 0.189 21(1) 15(1) 3768.21 0.427 21(1) 16(1) 3837.88 0.162 21(1) 17(1) 3930.21 0.010 21(1) 18(1) 3984.73 0.032 21(1) 19(1) 4318.55 0.009 21(1) 20(1) 4932.18 1.059 22(1) 1(1) 2716.93 0.012 22(1) 2(1) 2799.78 0.023 22(1) 3(1) 2878.82 0.029 22(1) 4(1) 3026.01 0.334 22(1) 5(1) 3071.65 0.060 22(1) 6(1) 3206.15 0.088 22(1) 7(1) 3202.09 0.041 22(1) 8(1) 3311.56 0.069 22(1) 9(1) 3419.31 0.000 22(1) 10(1) 3447.28 0.065 22(1) 11(1) 3628.99 0.219 22(1) 12(1) 3704.52 0.001 22(1) 13(1) 3717.99 0.024 22(1) 14(1) 3840.53 0.235 22(1) 15(1) 3857.87 0.064 22(1) 16(1) 3921.25 0.000 22(1) 17(1) 4013.14 0.111 22(1) 18(1) 4069.10 0.007 22(1) 19(1) 4400.42 0.334 22(1) 20(1) 5094.43 0.000 22(1) 21(1) 5192.59 0.000 23(1) 1(1) 3009.58 0.129 23(1) 2(1) 3088.56 0.017 23(1) 3(1) 3169.29 0.014 23(1) 4(1) 3321.82 0.000 23(1) 5(1) 3364.05 0.010 23(1) 6(1) 3498.92 0.009 23(1) 7(1) 3490.25 0.001 23(1) 8(1) 3603.43 0.037 23(1) 9(1) 3707.99 0.024 23(1) 10(1) 3740.77 0.029 23(1) 11(1) 3922.25 0.008 23(1) 12(1) 3989.15 0.252 23(1) 13(1) 4009.40 0.254 23(1) 14(1) 4131.39 0.176 23(1) 15(1) 4148.68 0.041 23(1) 16(1) 4202.13 0.000 23(1) 17(1) 4321.79 0.170 23(1) 18(1) 4328.16 0.185 23(1) 19(1) 4691.66 0.027 23(1) 20(1) 5384.12 0.009 23(1) 21(1) 5482.49 0.010 23(1) 22(1) 5567.05 0.010 24(1) 1(1) 3044.19 0.336 24(1) 2(1) 3122.18 0.197 24(1) 3(1) 3204.45 0.000 24(1) 4(1) 3356.69 0.082 24(1) 5(1) 3399.25 0.000 24(1) 6(1) 3534.09 0.008 24(1) 7(1) 3525.22 0.198 24(1) 8(1) 3638.83 0.002 24(1) 9(1) 3743.02 0.004 24(1) 10(1) 3776.36 0.003 24(1) 11(1) 3957.41 0.002 24(1) 12(1) 4025.45 0.083 24(1) 13(1) 4045.20 0.154 24(1) 14(1) 4163.89 0.136 24(1) 15(1) 4183.80 0.048 24(1) 16(1) 4239.61 0.057 24(1) 17(1) 4337.03 0.066 24(1) 18(1) 4372.13 0.224 24(1) 19(1) 4725.56 0.031 24(1) 20(1) 5419.15 0.000 24(1) 21(1) 5517.31 0.001 24(1) 22(1) 5602.19 0.000 24(1) 23(1) 5773.09 0.561 ------------- Glycine-d3 IIn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 49.64 1.588 2(1) 182.37 6.864 3(1) 281.02 15.284 4(1) 496.59 2.810 5(1) 535.98 7.008 6(1) 572.76 23.074 7(1) 563.54 37.356 8(1) 652.98 27.184 9(1) 778.45 3.991 10(1) 861.37 37.137 11(1) 967.74 33.002 12(1) 1017.82 7.979 13(1) 1046.88 1.021 14(1) 1199.51 39.400 15(1) 1256.25 21.192 16(1) 1276.85 161.401 17(1) 1327.77 15.684 18(1) 1439.45 3.567 19(1) 1790.34 207.069 20(1) 2458.00 97.335 21(1) 2494.83 22.023 22(1) 2579.45 10.008 23(1) 2956.14 11.662 24(1) 2977.11 4.599 1(2) 84.45 1.039 2(2) 361.68 0.335 3(2) 560.31 1.227 4(2) 992.50 0.188 5(2) 1072.75 0.199 6(2) 1161.89 0.451 7(2) 1100.65 3.221 8(2) 1293.05 0.551 9(2) 1553.68 0.619 10(2) 1704.16 14.916 11(2) 1927.33 0.480 12(2) 2027.06 0.071 13(2) 2081.99 0.033 14(2) 2395.03 0.522 15(2) 2506.86 1.067 16(2) 2547.81 14.020 17(2) 2637.36 0.228 18(2) 2851.70 0.097 19(2) 3560.45 4.669 20(2) 4785.26 1.219 21(2) 4902.65 0.717 22(2) 5109.13 0.581 23(2) 5804.39 0.241 24(2) 5887.52 0.462 2(1) 1(1) 236.29 0.333 3(1) 1(1) 330.89 0.033 3(1) 2(1) 460.14 0.519 4(1) 1(1) 549.79 1.271 4(1) 2(1) 679.26 0.008 4(1) 3(1) 777.22 0.141 5(1) 1(1) 601.32 0.925 5(1) 2(1) 720.31 0.195 5(1) 3(1) 816.61 0.017 5(1) 4(1) 1030.59 5.556 6(1) 1(1) 631.12 0.232 6(1) 2(1) 764.36 0.550 6(1) 3(1) 867.24 1.553 6(1) 4(1) 1082.79 0.059 6(1) 5(1) 1119.45 0.059 7(1) 1(1) 613.24 1.707 7(1) 2(1) 739.47 0.279 7(1) 3(1) 839.93 0.262 7(1) 4(1) 1060.09 0.012 7(1) 5(1) 1099.73 0.084 7(1) 6(1) 1144.87 0.228 8(1) 1(1) 702.02 0.758 8(1) 2(1) 839.45 0.817 8(1) 3(1) 933.03 0.660 8(1) 4(1) 1148.92 0.582 8(1) 5(1) 1187.21 2.406 8(1) 6(1) 1243.07 1.215 8(1) 7(1) 1214.07 0.489 9(1) 1(1) 825.88 0.086 9(1) 2(1) 957.86 0.339 9(1) 3(1) 1058.23 0.188 9(1) 4(1) 1273.00 5.329 9(1) 5(1) 1314.32 0.144 9(1) 6(1) 1361.37 0.168 9(1) 7(1) 1340.76 1.206 9(1) 8(1) 1426.30 0.259 10(1) 1(1) 902.07 0.358 10(1) 2(1) 1032.35 0.100 10(1) 3(1) 1134.53 1.156 10(1) 4(1) 1356.63 23.773 10(1) 5(1) 1390.57 0.384 10(1) 6(1) 1437.32 0.132 10(1) 7(1) 1418.56 0.871 10(1) 8(1) 1502.39 0.281 10(1) 9(1) 1628.45 0.138 11(1) 1(1) 1018.22 0.597 11(1) 2(1) 1148.80 0.042 11(1) 3(1) 1246.71 8.750 11(1) 4(1) 1464.30 0.119 11(1) 5(1) 1499.94 0.053 11(1) 6(1) 1548.89 0.894 11(1) 7(1) 1515.03 0.055 11(1) 8(1) 1616.75 2.119 11(1) 9(1) 1744.61 2.484 11(1) 10(1) 1821.28 0.106 12(1) 1(1) 1066.86 0.073 12(1) 2(1) 1199.98 0.413 12(1) 3(1) 1301.16 30.713 12(1) 4(1) 1512.49 0.415 12(1) 5(1) 1553.00 0.005 12(1) 6(1) 1603.50 0.303 12(1) 7(1) 1582.47 0.028 12(1) 8(1) 1671.14 0.023 12(1) 9(1) 1792.84 8.751 12(1) 10(1) 1872.93 0.518 12(1) 11(1) 1984.48 0.014 13(1) 1(1) 1091.00 0.104 13(1) 2(1) 1223.97 1.432 13(1) 3(1) 1322.76 0.205 13(1) 4(1) 1538.54 0.013 13(1) 5(1) 1577.19 0.541 13(1) 6(1) 1627.14 0.092 13(1) 7(1) 1605.97 0.225 13(1) 8(1) 1693.81 0.080 13(1) 9(1) 1816.98 11.183 13(1) 10(1) 1896.50 0.007 13(1) 11(1) 2008.25 0.006 13(1) 12(1) 2058.13 0.023 14(1) 1(1) 1260.16 0.934 14(1) 2(1) 1390.95 0.108 14(1) 3(1) 1489.88 0.008 14(1) 4(1) 1704.79 0.004 14(1) 5(1) 1745.47 0.030 14(1) 6(1) 1792.19 0.045 14(1) 7(1) 1773.24 0.023 14(1) 8(1) 1856.84 0.050 14(1) 9(1) 1980.50 0.299 14(1) 10(1) 2063.84 0.098 14(1) 11(1) 2175.84 0.106 14(1) 12(1) 2220.59 0.418 14(1) 13(1) 2248.00 0.147 15(1) 1(1) 1302.74 5.715 15(1) 2(1) 1438.28 1.575 15(1) 3(1) 1538.13 0.001 15(1) 4(1) 1753.15 0.008 15(1) 5(1) 1794.03 12.388 15(1) 6(1) 1842.88 0.010 15(1) 7(1) 1821.07 0.061 15(1) 8(1) 1911.00 0.036 15(1) 9(1) 2032.36 0.031 15(1) 10(1) 2111.17 0.048 15(1) 11(1) 2223.92 0.107 15(1) 12(1) 2268.73 0.013 15(1) 13(1) 2297.99 0.029 15(1) 14(1) 2458.74 0.155 16(1) 1(1) 1326.93 0.023 16(1) 2(1) 1459.40 0.018 16(1) 3(1) 1558.77 0.232 16(1) 4(1) 1770.17 88.827 16(1) 5(1) 1811.70 0.239 16(1) 6(1) 1861.44 2.123 16(1) 7(1) 1838.13 0.077 16(1) 8(1) 1929.34 1.421 16(1) 9(1) 2054.14 0.103 16(1) 10(1) 2122.60 1.526 16(1) 11(1) 2236.80 4.829 16(1) 12(1) 2293.08 0.753 16(1) 13(1) 2318.15 0.003 16(1) 14(1) 2479.64 0.855 16(1) 15(1) 2533.16 2.621 17(1) 1(1) 1378.31 0.062 17(1) 2(1) 1510.83 0.007 17(1) 3(1) 1609.45 0.180 17(1) 4(1) 1820.96 0.099 17(1) 5(1) 1863.55 0.031 17(1) 6(1) 1912.59 0.174 17(1) 7(1) 1893.12 0.001 17(1) 8(1) 1979.87 0.110 17(1) 9(1) 2103.59 0.007 17(1) 10(1) 2178.80 0.144 17(1) 11(1) 2295.48 0.046 17(1) 12(1) 2341.20 0.094 17(1) 13(1) 2368.64 0.024 17(1) 14(1) 2534.25 0.013 17(1) 15(1) 2572.77 0.022 17(1) 16(1) 2603.78 0.065 18(1) 1(1) 1489.02 0.131 18(1) 2(1) 1622.71 0.002 18(1) 3(1) 1719.98 0.000 18(1) 4(1) 1935.88 0.047 18(1) 5(1) 1973.02 0.235 18(1) 6(1) 2024.17 0.027 18(1) 7(1) 2002.97 0.004 18(1) 8(1) 2091.64 0.002 18(1) 9(1) 2214.23 0.124 18(1) 10(1) 2293.86 0.040 18(1) 11(1) 2406.67 0.022 18(1) 12(1) 2455.99 0.016 18(1) 13(1) 2474.17 0.142 18(1) 14(1) 2647.71 0.003 18(1) 15(1) 2693.01 0.017 18(1) 16(1) 2716.74 0.195 18(1) 17(1) 2764.98 0.118 19(1) 1(1) 1840.22 0.582 19(1) 2(1) 1973.00 0.143 19(1) 3(1) 2070.09 0.609 19(1) 4(1) 2284.23 0.132 19(1) 5(1) 2323.45 0.024 19(1) 6(1) 2374.52 0.030 19(1) 7(1) 2353.95 0.001 19(1) 8(1) 2442.37 0.028 19(1) 9(1) 2564.97 0.020 19(1) 10(1) 2650.28 0.093 19(1) 11(1) 2754.75 0.373 19(1) 12(1) 2806.75 0.001 19(1) 13(1) 2830.34 0.019 19(1) 14(1) 2998.59 0.103 19(1) 15(1) 3043.85 0.428 19(1) 16(1) 3066.66 0.343 19(1) 17(1) 3116.56 0.310 19(1) 18(1) 3229.24 0.038 20(1) 1(1) 2503.90 1.789 20(1) 2(1) 2646.97 0.124 20(1) 3(1) 2738.18 0.749 20(1) 4(1) 2953.51 0.017 20(1) 5(1) 2995.94 0.011 20(1) 6(1) 3047.31 0.075 20(1) 7(1) 3048.15 0.038 20(1) 8(1) 3113.21 0.197 20(1) 9(1) 3233.32 0.004 20(1) 10(1) 3314.52 0.001 20(1) 11(1) 3423.63 0.947 20(1) 12(1) 3472.87 0.102 20(1) 13(1) 3499.20 0.000 20(1) 14(1) 3665.77 0.010 20(1) 15(1) 3712.20 0.001 20(1) 16(1) 3736.74 0.104 20(1) 17(1) 3781.10 0.027 20(1) 18(1) 3897.70 0.004 20(1) 19(1) 4244.36 0.043 21(1) 1(1) 2519.14 0.427 21(1) 2(1) 2650.60 0.069 21(1) 3(1) 2750.99 0.056 21(1) 4(1) 2966.50 0.007 21(1) 5(1) 3006.17 0.008 21(1) 6(1) 3058.25 0.024 21(1) 7(1) 3032.91 0.040 21(1) 8(1) 3126.70 0.304 21(1) 9(1) 3245.50 0.000 21(1) 10(1) 3327.36 0.059 21(1) 11(1) 3438.08 0.021 21(1) 12(1) 3485.23 0.033 21(1) 13(1) 3510.78 0.011 21(1) 14(1) 3662.55 0.009 21(1) 15(1) 3725.51 0.016 21(1) 16(1) 3748.23 0.054 21(1) 17(1) 3796.85 0.003 21(1) 18(1) 3909.70 0.002 21(1) 19(1) 4260.57 0.002 21(1) 20(1) 4921.21 0.029 22(1) 1(1) 2628.67 0.181 22(1) 2(1) 2758.70 0.131 22(1) 3(1) 2860.22 0.007 22(1) 4(1) 3075.87 0.001 22(1) 5(1) 3115.43 0.003 22(1) 6(1) 3167.06 0.047 22(1) 7(1) 3141.17 0.040 22(1) 8(1) 3235.75 0.259 22(1) 9(1) 3355.65 0.108 22(1) 10(1) 3436.93 0.088 22(1) 11(1) 3547.61 0.009 22(1) 12(1) 3594.60 0.144 22(1) 13(1) 3620.58 0.075 22(1) 14(1) 3778.63 0.595 22(1) 15(1) 3834.55 0.074 22(1) 16(1) 3857.77 0.006 22(1) 17(1) 3906.42 0.025 22(1) 18(1) 4019.01 0.000 22(1) 19(1) 4369.93 0.001 22(1) 20(1) 5037.19 0.008 22(1) 21(1) 4975.16 0.994 23(1) 1(1) 2981.87 0.377 23(1) 2(1) 3113.79 0.012 23(1) 3(1) 3212.41 0.012 23(1) 4(1) 3428.84 0.015 23(1) 5(1) 3466.00 0.002 23(1) 6(1) 3517.76 0.004 23(1) 7(1) 3492.53 0.008 23(1) 8(1) 3584.76 0.018 23(1) 9(1) 3707.03 0.035 23(1) 10(1) 3787.93 0.027 23(1) 11(1) 3898.80 0.048 23(1) 12(1) 3950.66 0.263 23(1) 13(1) 3969.13 0.166 23(1) 14(1) 4140.67 0.053 23(1) 15(1) 4179.43 0.012 23(1) 16(1) 4208.69 0.031 23(1) 17(1) 4269.16 0.005 23(1) 18(1) 4340.95 0.178 23(1) 19(1) 4721.77 0.205 23(1) 20(1) 5393.77 0.011 23(1) 21(1) 5402.25 0.042 23(1) 22(1) 5511.22 0.035 24(1) 1(1) 3024.41 0.506 24(1) 2(1) 3157.71 0.040 24(1) 3(1) 3257.58 0.001 24(1) 4(1) 3474.20 0.009 24(1) 5(1) 3511.03 0.191 24(1) 6(1) 3563.12 0.017 24(1) 7(1) 3537.42 0.005 24(1) 8(1) 3629.89 0.005 24(1) 9(1) 3752.21 0.002 24(1) 10(1) 3833.58 0.003 24(1) 11(1) 3943.95 0.010 24(1) 12(1) 3996.60 0.098 24(1) 13(1) 4015.15 0.096 24(1) 14(1) 4185.76 0.005 24(1) 15(1) 4228.90 0.059 24(1) 16(1) 4254.21 0.062 24(1) 17(1) 4297.87 0.013 24(1) 18(1) 4394.97 0.300 24(1) 19(1) 4769.14 0.129 24(1) 20(1) 5439.36 0.001 24(1) 21(1) 5447.37 0.013 24(1) 22(1) 5556.34 0.026 24(1) 23(1) 5789.56 0.571 ------------- Glycine-d3 IIIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 65.42 15.703 2(1) 164.34 14.148 3(1) 244.60 2.085 4(1) 418.40 29.865 5(1) 479.67 18.322 6(1) 536.58 37.907 7(1) 575.50 31.932 8(1) 645.81 74.343 9(1) 776.71 2.023 10(1) 794.87 17.418 11(1) 976.21 74.256 12(1) 1063.95 0.217 13(1) 1089.39 5.494 14(1) 1211.04 7.851 15(1) 1287.71 157.154 16(1) 1290.83 0.176 17(1) 1345.48 23.600 18(1) 1429.58 0.137 19(1) 1759.07 180.819 20(1) 2494.92 2.910 21(1) 2566.96 4.282 22(1) 2636.39 40.672 23(1) 2960.65 10.988 24(1) 2970.48 7.365 2(2) 317.51 0.301 3(2) 489.62 0.290 4(2) 834.70 1.051 5(2) 958.73 0.072 6(2) 1073.46 0.610 7(2) 1148.66 3.867 8(2) 1278.10 0.437 9(2) 1554.49 0.344 10(2) 1583.95 1.271 11(2) 1957.03 0.478 12(2) 2125.20 0.025 13(2) 2171.09 0.123 14(2) 2391.64 0.049 15(2) 2535.55 1.353 16(2) 2578.42 0.016 17(2) 2675.36 0.065 18(2) 2838.86 0.271 19(2) 3496.33 3.622 20(2) 4906.22 0.435 21(2) 5083.32 0.518 22(2) 5187.05 2.037 23(2) 5831.03 0.230 24(2) 5879.44 0.504 2(1) 1(1) 229.97 5.940 3(1) 1(1) 315.61 0.121 3(1) 2(1) 411.10 0.060 4(1) 1(1) 483.83 1.245 4(1) 2(1) 581.46 0.064 4(1) 3(1) 663.09 0.003 5(1) 1(1) 547.93 0.004 5(1) 2(1) 645.29 0.028 5(1) 3(1) 724.43 0.210 5(1) 4(1) 898.09 0.009 6(1) 1(1) 609.63 0.174 6(1) 2(1) 701.32 0.021 6(1) 3(1) 781.70 0.228 6(1) 4(1) 956.54 0.000 6(1) 5(1) 1016.32 0.635 7(1) 1(1) 641.10 1.396 7(1) 2(1) 740.50 0.096 7(1) 3(1) 820.31 0.019 7(1) 4(1) 997.86 0.765 7(1) 5(1) 1054.81 0.048 7(1) 6(1) 1112.24 0.008 8(1) 1(1) 712.76 0.472 8(1) 2(1) 807.50 0.434 8(1) 3(1) 888.38 0.386 8(1) 4(1) 1064.22 0.012 8(1) 5(1) 1123.54 1.160 8(1) 6(1) 1172.73 0.509 8(1) 7(1) 1219.99 0.009 9(1) 1(1) 842.69 4.827 9(1) 2(1) 944.75 0.256 9(1) 3(1) 1020.88 0.023 9(1) 4(1) 1194.36 2.807 9(1) 5(1) 1256.04 0.023 9(1) 6(1) 1315.10 0.000 9(1) 7(1) 1352.90 0.598 9(1) 8(1) 1418.63 0.104 10(1) 1(1) 861.90 0.279 10(1) 2(1) 957.57 0.044 10(1) 3(1) 1035.49 1.744 10(1) 4(1) 1210.81 0.001 10(1) 5(1) 1257.10 0.185 10(1) 6(1) 1330.25 2.536 10(1) 7(1) 1368.22 0.010 10(1) 8(1) 1425.28 0.386 10(1) 9(1) 1568.04 0.000 11(1) 1(1) 1052.85 0.052 11(1) 2(1) 1147.40 0.006 11(1) 3(1) 1228.11 0.019 11(1) 4(1) 1400.03 0.023 11(1) 5(1) 1462.89 0.232 11(1) 6(1) 1517.73 0.333 11(1) 7(1) 1554.00 0.005 11(1) 8(1) 1628.56 0.352 11(1) 9(1) 1759.06 0.001 11(1) 10(1) 1777.83 17.665 12(1) 1(1) 1129.47 21.404 12(1) 2(1) 1226.23 0.698 12(1) 3(1) 1309.55 0.000 12(1) 4(1) 1482.50 0.331 12(1) 5(1) 1543.70 0.002 12(1) 6(1) 1600.49 0.001 12(1) 7(1) 1638.00 0.667 12(1) 8(1) 1707.20 0.006 12(1) 9(1) 1838.90 1.083 12(1) 10(1) 1858.40 0.010 12(1) 11(1) 2046.44 0.000 13(1) 1(1) 1183.76 1.276 13(1) 2(1) 1253.43 0.009 13(1) 3(1) 1335.28 1.158 13(1) 4(1) 1508.03 0.001 13(1) 5(1) 1568.09 0.173 13(1) 6(1) 1626.07 0.158 13(1) 7(1) 1665.09 0.000 13(1) 8(1) 1735.03 5.529 13(1) 9(1) 1865.03 0.034 13(1) 10(1) 1885.23 1.399 13(1) 11(1) 2071.12 0.005 13(1) 12(1) 2151.63 0.024 14(1) 1(1) 1271.90 1.669 14(1) 2(1) 1368.68 0.137 14(1) 3(1) 1449.00 0.017 14(1) 4(1) 1622.59 0.010 14(1) 5(1) 1682.99 0.059 14(1) 6(1) 1738.64 20.071 14(1) 7(1) 1779.12 0.039 14(1) 8(1) 1837.27 0.288 14(1) 9(1) 1977.93 0.212 14(1) 10(1) 1996.89 0.188 14(1) 11(1) 2186.05 0.181 14(1) 12(1) 2263.99 0.043 14(1) 13(1) 2288.70 0.305 15(1) 1(1) 1340.58 0.142 15(1) 2(1) 1437.11 0.000 15(1) 3(1) 1516.59 0.399 15(1) 4(1) 1688.99 0.000 15(1) 5(1) 1751.97 0.119 15(1) 6(1) 1806.83 7.101 15(1) 7(1) 1845.95 0.000 15(1) 8(1) 1918.19 0.117 15(1) 9(1) 2048.82 0.000 15(1) 10(1) 2060.37 1.092 15(1) 11(1) 2249.76 1.730 15(1) 12(1) 2334.33 0.042 15(1) 13(1) 2361.10 0.152 15(1) 14(1) 2465.81 0.143 16(1) 1(1) 1360.24 0.243 16(1) 2(1) 1455.84 0.021 16(1) 3(1) 1537.74 0.001 16(1) 4(1) 1710.74 0.640 16(1) 5(1) 1772.50 0.001 16(1) 6(1) 1826.90 0.000 16(1) 7(1) 1868.33 0.009 16(1) 8(1) 1937.83 0.000 16(1) 9(1) 2066.44 0.000 16(1) 10(1) 2086.09 0.004 16(1) 11(1) 2275.21 0.000 16(1) 12(1) 2355.86 0.031 16(1) 13(1) 2378.16 0.003 16(1) 14(1) 2492.05 0.109 16(1) 15(1) 2562.62 0.188 17(1) 1(1) 1411.19 1.149 17(1) 2(1) 1511.53 0.035 17(1) 3(1) 1590.52 0.218 17(1) 4(1) 1764.08 0.000 17(1) 5(1) 1825.27 0.065 17(1) 6(1) 1882.13 0.010 17(1) 7(1) 1921.77 0.001 17(1) 8(1) 1991.14 0.059 17(1) 9(1) 2121.58 0.002 17(1) 10(1) 2139.10 0.589 17(1) 11(1) 2328.54 0.040 17(1) 12(1) 2408.52 0.034 17(1) 13(1) 2431.26 0.222 17(1) 14(1) 2549.05 0.257 17(1) 15(1) 2616.70 0.242 17(1) 16(1) 2624.25 0.048 18(1) 1(1) 1495.13 4.317 18(1) 2(1) 1595.35 0.050 18(1) 3(1) 1673.46 0.066 18(1) 4(1) 1847.30 0.089 18(1) 5(1) 1909.33 0.035 18(1) 6(1) 1965.91 0.018 18(1) 7(1) 2004.08 0.184 18(1) 8(1) 2074.25 0.025 18(1) 9(1) 2205.58 0.080 18(1) 10(1) 2224.04 0.046 18(1) 11(1) 2412.56 0.029 18(1) 12(1) 2485.85 0.165 18(1) 13(1) 2517.66 0.008 18(1) 14(1) 2632.98 0.039 18(1) 15(1) 2701.51 0.195 18(1) 16(1) 2718.24 0.001 18(1) 17(1) 2774.36 0.090 19(1) 1(1) 1829.27 12.330 19(1) 2(1) 1923.46 0.014 19(1) 3(1) 2002.83 0.388 19(1) 4(1) 2177.41 0.014 19(1) 5(1) 2235.44 0.125 19(1) 6(1) 2292.18 0.055 19(1) 7(1) 2332.44 0.001 19(1) 8(1) 2403.83 0.007 19(1) 9(1) 2533.96 0.003 19(1) 10(1) 2552.94 0.132 19(1) 11(1) 2738.88 1.746 19(1) 12(1) 2820.97 0.004 19(1) 13(1) 2846.99 0.089 19(1) 14(1) 2963.25 0.014 19(1) 15(1) 3029.76 0.032 19(1) 16(1) 3050.50 0.001 19(1) 17(1) 3103.35 0.772 19(1) 18(1) 3187.69 0.072 20(1) 1(1) 2573.33 2.692 20(1) 2(1) 2631.75 0.025 20(1) 3(1) 2717.98 0.005 20(1) 4(1) 2891.72 0.000 20(1) 5(1) 2952.50 0.005 20(1) 6(1) 3009.88 0.000 20(1) 7(1) 3048.74 0.003 20(1) 8(1) 3124.58 0.153 20(1) 9(1) 3247.13 0.001 20(1) 10(1) 3269.95 0.112 20(1) 11(1) 3456.23 0.002 20(1) 12(1) 3535.74 0.020 20(1) 13(1) 3558.67 0.034 20(1) 14(1) 3658.97 0.007 20(1) 15(1) 3744.55 0.018 20(1) 16(1) 3763.82 0.050 20(1) 17(1) 3815.29 0.130 20(1) 18(1) 3902.09 0.014 20(1) 19(1) 4231.83 0.001 21(1) 1(1) 2632.39 1.263 21(1) 2(1) 2730.82 0.200 21(1) 3(1) 2811.94 0.001 21(1) 4(1) 2985.60 0.007 21(1) 5(1) 3046.38 0.013 21(1) 6(1) 3103.55 0.004 21(1) 7(1) 3142.72 0.000 21(1) 8(1) 3218.24 0.244 21(1) 9(1) 3342.53 0.034 21(1) 10(1) 3364.22 0.161 21(1) 11(1) 3549.99 0.002 21(1) 12(1) 3630.73 0.163 21(1) 13(1) 3652.65 0.033 21(1) 14(1) 3762.07 0.544 21(1) 15(1) 3839.90 0.100 21(1) 16(1) 3859.65 0.173 21(1) 17(1) 3911.57 0.015 21(1) 18(1) 3996.31 0.022 21(1) 19(1) 4325.87 0.001 21(1) 20(1) 4962.45 1.081 22(1) 1(1) 2702.21 0.301 22(1) 2(1) 2800.97 0.015 22(1) 3(1) 2880.50 0.038 22(1) 4(1) 3050.91 0.323 22(1) 5(1) 3115.59 0.018 22(1) 6(1) 3169.43 0.168 22(1) 7(1) 3211.64 0.060 22(1) 8(1) 3279.99 0.055 22(1) 9(1) 3413.05 0.000 22(1) 10(1) 3428.84 0.076 22(1) 11(1) 3615.44 0.328 22(1) 12(1) 3700.17 0.002 22(1) 13(1) 3725.63 0.024 22(1) 14(1) 3839.86 0.036 22(1) 15(1) 3907.02 0.174 22(1) 16(1) 3928.55 0.000 22(1) 17(1) 3981.76 0.035 22(1) 18(1) 4066.02 0.005 22(1) 19(1) 4392.22 0.296 22(1) 20(1) 5109.47 0.000 22(1) 21(1) 5203.39 0.000 23(1) 1(1) 3030.98 4.078 23(1) 2(1) 3106.11 0.003 23(1) 3(1) 3187.97 0.007 23(1) 4(1) 3360.43 0.003 23(1) 5(1) 3423.44 0.011 23(1) 6(1) 3479.66 0.010 23(1) 7(1) 3516.11 0.000 23(1) 8(1) 3588.10 0.026 23(1) 9(1) 3718.12 0.021 23(1) 10(1) 3738.00 0.028 23(1) 11(1) 3926.45 0.013 23(1) 12(1) 4001.34 0.214 23(1) 13(1) 4033.25 0.289 23(1) 14(1) 4146.66 0.038 23(1) 15(1) 4215.47 0.087 23(1) 16(1) 4226.30 0.000 23(1) 17(1) 4298.59 0.052 23(1) 18(1) 4342.62 0.134 23(1) 19(1) 4701.15 0.269 23(1) 20(1) 5415.81 0.008 23(1) 21(1) 5509.86 0.010 23(1) 22(1) 5579.78 0.003 24(1) 1(1) 3036.43 7.287 24(1) 2(1) 3132.92 0.196 24(1) 3(1) 3215.76 0.000 24(1) 4(1) 3388.66 0.112 24(1) 5(1) 3451.38 0.002 24(1) 6(1) 3507.52 0.009 24(1) 7(1) 3544.73 0.102 24(1) 8(1) 3616.19 0.003 24(1) 9(1) 3746.30 0.004 24(1) 10(1) 3766.28 0.003 24(1) 11(1) 3954.22 0.009 24(1) 12(1) 4030.89 0.091 24(1) 13(1) 4061.79 0.158 24(1) 14(1) 4173.92 0.009 24(1) 15(1) 4243.36 0.057 24(1) 16(1) 4256.63 0.076 24(1) 17(1) 4310.46 0.000 24(1) 18(1) 4376.29 0.219 24(1) 19(1) 4729.83 0.178 24(1) 20(1) 5443.57 0.000 24(1) 21(1) 5537.42 0.003 24(1) 22(1) 5607.65 0.001 24(1) 23(1) 5797.97 0.583 ------------- Glycine-d3 IVn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 82.90 7.083 2(1) 121.64 15.743 3(1) 268.70 0.551 4(1) 396.87 44.555 5(1) 446.05 16.047 6(1) 559.36 21.700 7(1) 585.49 2.970 8(1) 605.36 94.037 9(1) 737.01 9.474 10(1) 938.17 15.405 11(1) 982.56 4.629 12(1) 1013.68 65.328 13(1) 1076.88 3.489 14(1) 1223.48 43.951 15(1) 1221.79 165.400 16(1) 1238.82 10.294 17(1) 1397.22 25.723 18(1) 1458.38 10.622 19(1) 1770.47 202.416 20(1) 2478.34 3.517 21(1) 2565.96 10.160 22(1) 2639.37 40.510 23(1) 2853.13 29.822 24(1) 2957.70 14.117 1(2) 158.83 1.246 2(2) 233.83 0.514 3(2) 530.67 0.132 4(2) 787.68 1.804 5(2) 891.91 0.069 6(2) 1117.26 0.516 7(2) 1163.57 1.285 8(2) 1166.36 0.127 9(2) 1473.99 3.000 10(2) 1873.94 0.244 11(2) 1962.69 0.088 12(2) 2022.00 0.219 13(2) 2148.63 0.025 14(2) 2391.76 0.107 15(2) 2436.63 0.942 16(2) 2469.17 0.035 17(2) 2772.11 2.689 18(2) 2905.03 0.420 19(2) 3513.42 3.164 20(2) 4881.99 0.368 21(2) 5081.76 0.519 22(2) 5192.15 2.139 23(2) 5599.98 1.082 24(2) 5743.72 0.988 2(1) 1(1) 189.55 0.939 3(1) 1(1) 351.52 0.716 3(1) 2(1) 387.05 0.774 4(1) 1(1) 480.76 0.665 4(1) 2(1) 516.21 0.527 4(1) 3(1) 662.74 0.392 5(1) 1(1) 527.01 1.970 5(1) 2(1) 569.39 0.419 5(1) 3(1) 711.30 0.111 5(1) 4(1) 843.01 0.209 6(1) 1(1) 647.53 0.383 6(1) 2(1) 685.07 1.130 6(1) 3(1) 825.34 0.011 6(1) 4(1) 957.48 5.461 6(1) 5(1) 1006.00 0.976 7(1) 1(1) 667.45 0.708 7(1) 2(1) 702.40 0.217 7(1) 3(1) 850.32 0.103 7(1) 4(1) 981.75 1.081 7(1) 5(1) 1032.82 2.729 7(1) 6(1) 1147.55 0.020 8(1) 1(1) 690.82 1.264 8(1) 2(1) 731.84 0.803 8(1) 3(1) 870.33 0.165 8(1) 4(1) 1001.64 3.730 8(1) 5(1) 1050.94 1.571 8(1) 6(1) 1153.80 3.989 8(1) 7(1) 1183.83 1.854 9(1) 1(1) 821.10 0.106 9(1) 2(1) 856.57 0.312 9(1) 3(1) 1000.81 1.298 9(1) 4(1) 1133.19 0.003 9(1) 5(1) 1181.41 2.961 9(1) 6(1) 1296.15 0.223 9(1) 7(1) 1321.86 0.043 9(1) 8(1) 1337.20 0.059 10(1) 1(1) 1023.64 0.208 10(1) 2(1) 1056.47 2.066 10(1) 3(1) 1203.33 2.494 10(1) 4(1) 1330.88 0.043 10(1) 5(1) 1382.42 3.203 10(1) 6(1) 1493.90 0.019 10(1) 7(1) 1521.98 0.255 10(1) 8(1) 1538.88 0.088 10(1) 9(1) 1673.03 1.272 11(1) 1(1) 1066.43 0.776 11(1) 2(1) 1106.20 0.152 11(1) 3(1) 1247.86 0.920 11(1) 4(1) 1376.07 2.595 11(1) 5(1) 1427.73 0.019 11(1) 6(1) 1540.80 0.213 11(1) 7(1) 1563.82 0.641 11(1) 8(1) 1579.29 0.322 11(1) 9(1) 1718.58 0.519 11(1) 10(1) 1914.82 0.007 12(1) 1(1) 1095.51 0.249 12(1) 2(1) 1133.04 0.011 12(1) 3(1) 1278.96 0.301 12(1) 4(1) 1408.90 0.166 12(1) 5(1) 1458.69 0.036 12(1) 6(1) 1571.36 0.862 12(1) 7(1) 1595.94 0.428 12(1) 8(1) 1617.39 0.059 12(1) 9(1) 1744.78 0.060 12(1) 10(1) 1946.91 0.091 12(1) 11(1) 1993.77 0.096 13(1) 1(1) 1157.05 0.379 13(1) 2(1) 1198.01 0.514 13(1) 3(1) 1341.07 0.020 13(1) 4(1) 1474.57 0.734 13(1) 5(1) 1522.91 0.113 13(1) 6(1) 1635.02 0.067 13(1) 7(1) 1661.03 0.720 13(1) 8(1) 1683.27 0.523 13(1) 9(1) 1812.87 0.103 13(1) 10(1) 2014.66 0.135 13(1) 11(1) 2055.63 0.185 13(1) 12(1) 2087.56 0.011 14(1) 1(1) 1287.88 0.158 14(1) 2(1) 1330.80 0.062 14(1) 3(1) 1470.25 0.411 14(1) 4(1) 1601.83 0.034 14(1) 5(1) 1651.02 0.109 14(1) 6(1) 1763.35 28.404 14(1) 7(1) 1791.35 0.055 14(1) 8(1) 1808.27 0.149 14(1) 9(1) 1940.40 0.079 14(1) 10(1) 2139.35 0.120 14(1) 11(1) 2185.53 0.082 14(1) 12(1) 2216.78 0.078 14(1) 13(1) 2275.85 0.395 15(1) 1(1) 1306.16 0.161 15(1) 2(1) 1344.24 0.152 15(1) 3(1) 1486.58 0.393 15(1) 4(1) 1616.96 0.010 15(1) 5(1) 1665.54 0.207 15(1) 6(1) 1780.88 23.904 15(1) 7(1) 1806.59 0.420 15(1) 8(1) 1826.18 0.009 15(1) 9(1) 1956.80 0.300 15(1) 10(1) 2158.33 0.434 15(1) 11(1) 2203.16 0.146 15(1) 12(1) 2230.49 1.297 15(1) 13(1) 2296.95 0.003 15(1) 14(1) 2423.13 0.174 16(1) 1(1) 1321.07 0.254 16(1) 2(1) 1360.68 0.537 16(1) 3(1) 1504.85 0.014 16(1) 4(1) 1634.17 0.143 16(1) 5(1) 1684.88 0.232 16(1) 6(1) 1798.63 2.075 16(1) 7(1) 1823.61 0.106 16(1) 8(1) 1844.65 0.015 16(1) 9(1) 1974.46 0.043 16(1) 10(1) 2175.38 0.136 16(1) 11(1) 2220.72 0.004 16(1) 12(1) 2250.16 0.435 16(1) 13(1) 2312.71 0.144 16(1) 14(1) 2435.56 0.313 16(1) 15(1) 2456.17 0.103 17(1) 1(1) 1479.18 0.491 17(1) 2(1) 1517.61 0.155 17(1) 3(1) 1661.42 0.466 17(1) 4(1) 1792.74 0.014 17(1) 5(1) 1842.74 0.167 17(1) 6(1) 1956.42 0.045 17(1) 7(1) 1981.08 0.019 17(1) 8(1) 2002.58 0.120 17(1) 9(1) 2127.88 0.604 17(1) 10(1) 2335.14 0.314 17(1) 11(1) 2378.96 0.056 17(1) 12(1) 2407.37 0.364 17(1) 13(1) 2470.69 0.340 17(1) 14(1) 2600.12 0.054 17(1) 15(1) 2610.23 0.477 17(1) 16(1) 2626.00 0.127 18(1) 1(1) 1541.86 0.047 18(1) 2(1) 1578.18 0.007 18(1) 3(1) 1723.18 0.144 18(1) 4(1) 1853.80 0.017 18(1) 5(1) 1904.27 0.018 18(1) 6(1) 2017.00 0.038 18(1) 7(1) 2041.95 0.033 18(1) 8(1) 2064.47 0.101 18(1) 9(1) 2194.88 0.065 18(1) 10(1) 2396.01 0.056 18(1) 11(1) 2432.43 0.032 18(1) 12(1) 2471.76 0.065 18(1) 13(1) 2530.23 0.014 18(1) 14(1) 2661.49 0.005 18(1) 15(1) 2677.80 0.103 18(1) 16(1) 2693.05 0.079 18(1) 17(1) 2852.71 0.490 19(1) 1(1) 1849.20 0.115 19(1) 2(1) 1889.54 0.348 19(1) 3(1) 2032.34 0.257 19(1) 4(1) 2164.15 0.017 19(1) 5(1) 2212.92 0.110 19(1) 6(1) 2321.88 0.030 19(1) 7(1) 2349.80 0.021 19(1) 8(1) 2372.46 0.008 19(1) 9(1) 2503.61 0.142 19(1) 10(1) 2705.94 3.321 19(1) 11(1) 2747.96 0.029 19(1) 12(1) 2778.69 1.091 19(1) 13(1) 2843.61 0.081 19(1) 14(1) 2972.06 0.134 19(1) 15(1) 2986.76 0.025 19(1) 16(1) 3004.84 0.244 19(1) 17(1) 3163.52 0.040 19(1) 18(1) 3224.79 0.010 20(1) 1(1) 2544.47 0.244 20(1) 2(1) 2584.99 0.928 20(1) 3(1) 2727.50 0.079 20(1) 4(1) 2859.12 0.000 20(1) 5(1) 2907.89 0.041 20(1) 6(1) 3021.76 0.005 20(1) 7(1) 3048.17 0.024 20(1) 8(1) 3075.28 0.265 20(1) 9(1) 3198.34 0.017 20(1) 10(1) 3398.72 0.010 20(1) 11(1) 3443.76 0.075 20(1) 12(1) 3475.15 0.003 20(1) 13(1) 3535.46 0.056 20(1) 14(1) 3659.36 0.071 20(1) 15(1) 3685.05 0.051 20(1) 16(1) 3704.54 0.038 20(1) 17(1) 3858.31 0.015 20(1) 18(1) 3919.57 0.023 20(1) 19(1) 4228.97 0.023 21(1) 1(1) 2650.15 0.128 21(1) 2(1) 2683.90 0.269 21(1) 3(1) 2832.45 0.021 21(1) 4(1) 2964.36 0.003 21(1) 5(1) 3012.88 0.004 21(1) 6(1) 3126.67 0.053 21(1) 7(1) 3153.78 0.028 21(1) 8(1) 3181.60 0.474 21(1) 9(1) 3303.69 0.064 21(1) 10(1) 3504.43 0.175 21(1) 11(1) 3549.06 0.235 21(1) 12(1) 3580.08 0.028 21(1) 13(1) 3641.19 0.323 21(1) 14(1) 3764.50 0.557 21(1) 15(1) 3787.90 0.045 21(1) 16(1) 3804.41 0.037 21(1) 17(1) 3962.69 0.029 21(1) 18(1) 4024.84 0.011 21(1) 19(1) 4334.27 0.005 21(1) 20(1) 4951.30 1.013 22(1) 1(1) 2721.68 0.076 22(1) 2(1) 2761.86 0.003 22(1) 3(1) 2904.58 0.035 22(1) 4(1) 3030.86 0.373 22(1) 5(1) 3083.48 0.082 22(1) 6(1) 3196.88 0.083 22(1) 7(1) 3224.40 0.065 22(1) 8(1) 3244.94 0.003 22(1) 9(1) 3372.34 0.114 22(1) 10(1) 3573.42 0.111 22(1) 11(1) 3621.74 0.018 22(1) 12(1) 3652.36 0.258 22(1) 13(1) 3715.42 0.085 22(1) 14(1) 3844.02 0.001 22(1) 15(1) 3859.37 0.138 22(1) 16(1) 3878.22 0.013 22(1) 17(1) 4035.58 0.059 22(1) 18(1) 4097.89 0.005 22(1) 19(1) 4403.32 0.342 22(1) 20(1) 5101.24 0.000 22(1) 21(1) 5206.31 0.000 23(1) 1(1) 2961.64 0.780 23(1) 2(1) 3000.16 0.051 23(1) 3(1) 3133.65 0.043 23(1) 4(1) 3265.16 0.044 23(1) 5(1) 3312.61 0.014 23(1) 6(1) 3422.82 0.045 23(1) 7(1) 3457.76 0.068 23(1) 8(1) 3466.78 0.194 23(1) 9(1) 3604.43 0.012 23(1) 10(1) 3802.87 0.068 23(1) 11(1) 3841.34 0.471 23(1) 12(1) 3881.51 0.055 23(1) 13(1) 3947.34 0.188 23(1) 14(1) 4072.48 0.258 23(1) 15(1) 4088.37 0.178 23(1) 16(1) 4097.57 0.060 23(1) 17(1) 4282.22 0.194 23(1) 18(1) 4301.32 0.592 23(1) 19(1) 4634.05 0.107 23(1) 20(1) 5330.74 0.042 23(1) 21(1) 5436.17 0.033 23(1) 22(1) 5506.43 0.004 24(1) 1(1) 3011.34 0.306 24(1) 2(1) 3052.12 0.093 24(1) 3(1) 3201.32 0.018 24(1) 4(1) 3330.65 0.034 24(1) 5(1) 3383.33 0.011 24(1) 6(1) 3496.75 0.060 24(1) 7(1) 3514.25 0.055 24(1) 8(1) 3538.05 0.044 24(1) 9(1) 3673.17 0.010 24(1) 10(1) 3873.67 0.009 24(1) 11(1) 3916.94 0.033 24(1) 12(1) 3949.11 0.005 24(1) 13(1) 4010.77 0.454 24(1) 14(1) 4139.07 0.008 24(1) 15(1) 4152.64 0.171 24(1) 16(1) 4171.12 0.092 24(1) 17(1) 4337.75 0.105 24(1) 18(1) 4368.87 0.563 24(1) 19(1) 4700.91 0.017 24(1) 20(1) 5398.16 0.002 24(1) 21(1) 5504.66 0.001 24(1) 22(1) 5575.96 0.000 24(1) 23(1) 5809.53 0.240 ------------- Glycine-d3 Vn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 72.41 2.064 2(1) 176.94 16.610 3(1) 265.61 3.760 4(1) 409.08 32.354 5(1) 459.63 7.468 6(1) 521.13 22.401 7(1) 621.08 35.948 8(1) 623.46 70.178 9(1) 736.48 2.540 10(1) 923.21 11.637 11(1) 974.33 84.665 12(1) 996.03 2.970 13(1) 1075.96 3.315 14(1) 1195.39 25.891 15(1) 1233.84 41.886 16(1) 1293.82 81.481 17(1) 1365.90 21.451 18(1) 1459.94 3.887 19(1) 1771.36 218.310 20(1) 2470.67 2.312 21(1) 2568.38 6.157 22(1) 2643.40 41.702 23(1) 2840.20 37.546 24(1) 2991.32 6.754 1(2) 144.05 0.444 2(2) 355.40 0.601 3(2) 531.85 5.390 4(2) 816.73 1.043 5(2) 915.94 1.413 6(2) 1042.86 0.114 7(2) 1234.58 3.231 8(2) 1240.88 0.325 9(2) 1471.73 1.336 10(2) 1848.49 1.359 11(2) 1944.98 1.060 12(2) 1988.75 0.103 13(2) 2147.94 0.030 14(2) 2374.09 0.052 15(2) 2460.89 0.069 16(2) 2580.09 0.351 17(2) 2709.81 1.404 18(2) 2917.16 0.483 19(2) 3521.83 3.791 20(2) 4883.83 0.470 21(2) 5085.80 0.502 22(2) 5201.00 2.045 23(2) 5570.00 1.096 24(2) 5864.57 0.728 2(1) 1(1) 250.04 0.150 3(1) 1(1) 337.18 0.090 3(1) 2(1) 441.96 0.412 4(1) 1(1) 489.55 1.816 4(1) 2(1) 586.30 0.054 4(1) 3(1) 675.26 0.076 5(1) 1(1) 531.01 7.061 5(1) 2(1) 638.39 2.408 5(1) 3(1) 724.56 0.050 5(1) 4(1) 863.87 1.302 6(1) 1(1) 592.99 0.072 6(1) 2(1) 698.76 0.399 6(1) 3(1) 785.90 0.166 6(1) 4(1) 934.13 0.143 6(1) 5(1) 980.87 0.146 7(1) 1(1) 694.81 0.620 7(1) 2(1) 796.57 0.348 7(1) 3(1) 886.71 0.537 7(1) 4(1) 1031.70 0.941 7(1) 5(1) 1084.22 1.076 7(1) 6(1) 1141.51 0.987 8(1) 1(1) 697.12 1.125 8(1) 2(1) 799.89 0.367 8(1) 3(1) 889.73 0.164 8(1) 4(1) 1032.55 1.907 8(1) 5(1) 1083.60 1.163 8(1) 6(1) 1143.52 0.387 8(1) 7(1) 1233.58 1.840 9(1) 1(1) 809.43 0.008 9(1) 2(1) 911.52 0.152 9(1) 3(1) 1000.13 3.563 9(1) 4(1) 1145.04 0.008 9(1) 5(1) 1192.90 5.373 9(1) 6(1) 1257.30 0.682 9(1) 7(1) 1353.82 0.471 9(1) 8(1) 1358.26 15.893 10(1) 1(1) 998.43 3.197 10(1) 2(1) 1104.70 0.080 10(1) 3(1) 1192.36 0.091 10(1) 4(1) 1335.61 1.918 10(1) 5(1) 1388.33 6.468 10(1) 6(1) 1446.61 0.870 10(1) 7(1) 1545.00 0.082 10(1) 8(1) 1543.60 0.135 10(1) 9(1) 1661.91 0.629 11(1) 1(1) 1049.08 0.112 11(1) 2(1) 1153.77 0.016 11(1) 3(1) 1241.63 0.614 11(1) 4(1) 1383.16 0.047 11(1) 5(1) 1433.85 0.402 11(1) 6(1) 1495.55 0.549 11(1) 7(1) 1596.41 0.140 11(1) 8(1) 1597.20 0.105 11(1) 9(1) 1710.19 4.226 11(1) 10(1) 1900.88 1.283 12(1) 1(1) 1067.77 0.682 12(1) 2(1) 1173.13 0.015 12(1) 3(1) 1262.19 1.765 12(1) 4(1) 1403.55 0.108 12(1) 5(1) 1453.61 0.255 12(1) 6(1) 1516.55 0.253 12(1) 7(1) 1611.95 0.042 12(1) 8(1) 1614.62 1.005 12(1) 9(1) 1732.21 0.497 12(1) 10(1) 1920.15 0.039 12(1) 11(1) 1969.29 0.043 13(1) 1(1) 1148.02 0.311 13(1) 2(1) 1251.60 0.318 13(1) 3(1) 1340.80 0.067 13(1) 4(1) 1487.08 0.892 13(1) 5(1) 1533.61 0.140 13(1) 6(1) 1597.03 0.059 13(1) 7(1) 1696.18 0.143 13(1) 8(1) 1699.01 0.142 13(1) 9(1) 1811.90 1.934 13(1) 10(1) 2000.01 0.218 13(1) 11(1) 2049.90 0.022 13(1) 12(1) 2067.23 0.222 14(1) 1(1) 1267.80 0.423 14(1) 2(1) 1376.22 15.152 14(1) 3(1) 1460.91 0.478 14(1) 4(1) 1604.25 0.019 14(1) 5(1) 1656.35 0.091 14(1) 6(1) 1716.88 0.060 14(1) 7(1) 1805.07 0.024 14(1) 8(1) 1804.36 0.065 14(1) 9(1) 1931.56 0.071 14(1) 10(1) 2118.67 0.086 14(1) 11(1) 2170.59 0.005 14(1) 12(1) 2187.49 0.302 14(1) 13(1) 2266.78 0.219 15(1) 1(1) 1308.70 20.737 15(1) 2(1) 1412.28 0.043 15(1) 3(1) 1499.53 0.232 15(1) 4(1) 1642.39 0.041 15(1) 5(1) 1692.22 0.016 15(1) 6(1) 1751.73 46.643 15(1) 7(1) 1855.46 0.156 15(1) 8(1) 1858.78 0.007 15(1) 9(1) 1967.53 0.149 15(1) 10(1) 2159.52 0.184 15(1) 11(1) 2207.37 0.730 15(1) 12(1) 2227.13 0.050 15(1) 13(1) 2307.58 0.045 15(1) 14(1) 2422.88 0.167 16(1) 1(1) 1364.19 2.102 16(1) 2(1) 1472.14 0.072 16(1) 3(1) 1559.89 0.395 16(1) 4(1) 1699.95 0.610 16(1) 5(1) 1752.70 0.772 16(1) 6(1) 1815.06 5.014 16(1) 7(1) 1912.99 0.392 16(1) 8(1) 1915.37 0.069 16(1) 9(1) 2028.62 0.375 16(1) 10(1) 2215.94 0.198 16(1) 11(1) 2264.68 1.448 16(1) 12(1) 2288.23 0.030 16(1) 13(1) 2368.52 0.054 16(1) 14(1) 2492.50 0.006 16(1) 15(1) 2522.09 0.291 17(1) 1(1) 1437.45 0.030 17(1) 2(1) 1539.03 0.065 17(1) 3(1) 1630.12 0.013 17(1) 4(1) 1773.40 7.000 17(1) 5(1) 1821.88 0.044 17(1) 6(1) 1885.44 0.057 17(1) 7(1) 1985.26 0.081 17(1) 8(1) 1986.42 0.110 17(1) 9(1) 2097.29 0.369 17(1) 10(1) 2287.21 0.195 17(1) 11(1) 2340.03 0.217 17(1) 12(1) 2358.79 0.072 17(1) 13(1) 2437.69 0.016 17(1) 14(1) 2552.99 0.668 17(1) 15(1) 2591.16 1.168 17(1) 16(1) 2651.88 0.223 18(1) 1(1) 1533.35 0.048 18(1) 2(1) 1635.49 0.019 18(1) 3(1) 1725.84 0.018 18(1) 4(1) 1867.68 0.033 18(1) 5(1) 1920.58 0.037 18(1) 6(1) 1980.84 0.015 18(1) 7(1) 2079.44 0.059 18(1) 8(1) 2082.01 0.041 18(1) 9(1) 2195.86 0.053 18(1) 10(1) 2383.79 0.046 18(1) 11(1) 2434.35 0.005 18(1) 12(1) 2452.96 0.035 18(1) 13(1) 2529.45 0.043 18(1) 14(1) 2654.56 0.007 18(1) 15(1) 2690.93 0.210 18(1) 16(1) 2752.47 0.131 18(1) 17(1) 2821.82 0.847 19(1) 1(1) 1844.59 1.350 19(1) 2(1) 1947.07 0.218 19(1) 3(1) 2036.32 0.275 19(1) 4(1) 2180.57 0.026 19(1) 5(1) 2230.46 0.034 19(1) 6(1) 2289.23 0.122 19(1) 7(1) 2390.10 0.024 19(1) 8(1) 2392.65 0.010 19(1) 9(1) 2508.12 0.065 19(1) 10(1) 2695.71 0.065 19(1) 11(1) 2747.18 1.305 19(1) 12(1) 2765.93 0.250 19(1) 13(1) 2845.12 0.278 19(1) 14(1) 2966.60 0.057 19(1) 15(1) 3006.31 0.142 19(1) 16(1) 3063.46 0.102 19(1) 17(1) 3134.49 0.542 19(1) 18(1) 3230.30 0.040 20(1) 1(1) 2534.06 0.008 20(1) 2(1) 2640.30 0.011 20(1) 3(1) 2727.15 0.028 20(1) 4(1) 2871.22 0.001 20(1) 5(1) 2921.28 0.009 20(1) 6(1) 2983.10 0.008 20(1) 7(1) 3086.30 0.090 20(1) 8(1) 3089.99 0.137 20(1) 9(1) 3197.49 0.006 20(1) 10(1) 3386.75 0.032 20(1) 11(1) 3438.05 0.031 20(1) 12(1) 3456.41 0.048 20(1) 13(1) 3535.66 0.031 20(1) 14(1) 3645.17 0.022 20(1) 15(1) 3700.96 0.015 20(1) 16(1) 3754.70 0.061 20(1) 17(1) 3825.54 0.010 20(1) 18(1) 3921.41 0.010 20(1) 19(1) 4233.32 0.002 21(1) 1(1) 2640.44 0.008 21(1) 2(1) 2746.41 0.109 21(1) 3(1) 2833.61 0.017 21(1) 4(1) 2977.70 0.001 21(1) 5(1) 3027.71 0.002 21(1) 6(1) 3089.51 0.014 21(1) 7(1) 3192.71 0.155 21(1) 8(1) 3196.68 0.240 21(1) 9(1) 3304.53 0.028 21(1) 10(1) 3494.26 0.145 21(1) 11(1) 3544.54 0.039 21(1) 12(1) 3562.79 0.189 21(1) 13(1) 3642.45 0.135 21(1) 14(1) 3757.80 0.606 21(1) 15(1) 3799.98 0.075 21(1) 16(1) 3862.13 0.011 21(1) 17(1) 3932.90 0.080 21(1) 18(1) 4027.86 0.005 21(1) 19(1) 4339.65 0.002 21(1) 20(1) 4952.44 1.162 22(1) 1(1) 2716.56 0.023 22(1) 2(1) 2820.76 0.018 22(1) 3(1) 2909.20 0.051 22(1) 4(1) 3049.51 0.301 22(1) 5(1) 3102.22 0.119 22(1) 6(1) 3161.97 0.138 22(1) 7(1) 3263.25 0.044 22(1) 8(1) 3266.83 0.010 22(1) 9(1) 3376.62 0.105 22(1) 10(1) 3568.50 0.039 22(1) 11(1) 3617.84 0.195 22(1) 12(1) 3637.74 0.121 22(1) 13(1) 3718.81 0.094 22(1) 14(1) 3838.89 0.001 22(1) 15(1) 3877.37 0.043 22(1) 16(1) 3935.98 0.085 22(1) 17(1) 4007.37 0.067 22(1) 18(1) 4103.30 0.003 22(1) 19(1) 4411.93 0.311 22(1) 20(1) 5105.29 0.001 22(1) 21(1) 5211.68 0.000 23(1) 1(1) 2922.35 0.492 23(1) 2(1) 3031.09 0.008 23(1) 3(1) 3115.23 0.045 23(1) 4(1) 3257.32 0.079 23(1) 5(1) 3308.33 0.032 23(1) 6(1) 3369.77 0.010 23(1) 7(1) 3467.88 0.177 23(1) 8(1) 3469.35 0.207 23(1) 9(1) 3586.01 0.021 23(1) 10(1) 3772.85 0.049 23(1) 11(1) 3823.24 0.046 23(1) 12(1) 3841.73 0.623 23(1) 13(1) 3926.78 0.193 23(1) 14(1) 4045.45 0.229 23(1) 15(1) 4073.26 0.089 23(1) 16(1) 4143.11 0.168 23(1) 17(1) 4227.25 0.132 23(1) 18(1) 4284.38 0.562 23(1) 19(1) 4619.89 0.143 23(1) 20(1) 5312.98 0.049 23(1) 21(1) 5419.90 0.018 23(1) 22(1) 5492.80 0.002 24(1) 1(1) 3060.84 0.160 24(1) 2(1) 3166.81 0.065 24(1) 3(1) 3258.17 0.008 24(1) 4(1) 3400.45 0.047 24(1) 5(1) 3453.01 0.007 24(1) 6(1) 3512.88 0.002 24(1) 7(1) 3608.14 0.012 24(1) 8(1) 3614.04 0.002 24(1) 9(1) 3727.12 0.003 24(1) 10(1) 3916.70 0.006 24(1) 11(1) 3966.43 0.022 24(1) 12(1) 3987.45 0.006 24(1) 13(1) 4065.15 0.361 24(1) 14(1) 4185.90 0.012 24(1) 15(1) 4224.91 0.011 24(1) 16(1) 4275.44 0.016 24(1) 17(1) 4355.91 0.014 24(1) 18(1) 4442.45 0.464 24(1) 19(1) 4761.92 0.223 24(1) 20(1) 5453.27 0.001 24(1) 21(1) 5559.74 0.005 24(1) 22(1) 5634.89 0.001 24(1) 23(1) 5840.90 0.167 ------------- Glycine-d3 VIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 88.25 2.074 2(1) 159.73 32.008 3(1) 244.55 19.103 4(1) 338.51 46.426 5(1) 424.90 1.759 6(1) 537.83 0.735 7(1) 596.69 16.924 8(1) 709.38 58.152 9(1) 789.07 2.037 10(1) 821.31 27.321 11(1) 927.99 0.715 12(1) 1060.23 0.851 13(1) 1086.06 26.291 14(1) 1191.40 194.977 15(1) 1217.54 72.367 16(1) 1294.25 0.072 17(1) 1366.28 9.020 18(1) 1436.40 5.637 19(1) 1802.97 66.066 20(1) 2477.18 4.602 21(1) 2552.68 6.639 22(1) 2669.56 29.312 23(1) 2932.89 28.827 24(1) 2937.14 8.620 1(2) 183.47 0.199 2(2) 316.85 0.221 3(2) 490.23 0.136 4(2) 662.27 0.653 5(2) 850.19 2.968 6(2) 1077.01 0.663 7(2) 1195.76 25.084 8(2) 1406.74 0.086 9(2) 1579.40 0.122 10(2) 1636.52 5.162 11(2) 1853.78 1.947 12(2) 2117.82 0.122 13(2) 2164.28 0.102 14(2) 2371.20 1.724 15(2) 2404.78 0.024 16(2) 2587.03 0.004 17(2) 2713.48 0.614 18(2) 2842.16 0.413 19(2) 3583.17 3.846 20(2) 4859.04 0.434 21(2) 5054.58 0.485 22(2) 5251.93 1.956 23(2) 5749.72 0.235 24(2) 5810.01 0.515 2(1) 1(1) 257.70 9.153 3(1) 1(1) 338.35 0.289 3(1) 2(1) 411.98 0.032 4(1) 1(1) 426.29 0.485 4(1) 2(1) 497.83 0.054 4(1) 3(1) 582.88 0.003 5(1) 1(1) 510.11 0.003 5(1) 2(1) 586.60 0.030 5(1) 3(1) 669.77 0.141 5(1) 4(1) 762.02 0.029 6(1) 1(1) 634.09 0.254 6(1) 2(1) 697.10 1.525 6(1) 3(1) 780.38 0.303 6(1) 4(1) 873.18 0.238 6(1) 5(1) 964.00 0.005 7(1) 1(1) 689.69 0.070 7(1) 2(1) 762.20 0.086 7(1) 3(1) 845.15 0.211 7(1) 4(1) 938.52 0.004 7(1) 5(1) 1024.67 0.033 7(1) 6(1) 1136.50 0.000 8(1) 1(1) 800.07 0.002 8(1) 2(1) 869.90 0.399 8(1) 3(1) 952.38 0.290 8(1) 4(1) 1051.34 0.030 8(1) 5(1) 1133.35 1.087 8(1) 6(1) 1245.92 0.014 8(1) 7(1) 1304.59 0.887 9(1) 1(1) 882.23 11.973 9(1) 2(1) 955.31 0.390 9(1) 3(1) 1035.67 0.020 9(1) 4(1) 1126.90 0.893 9(1) 5(1) 1213.95 0.005 9(1) 6(1) 1329.76 0.995 9(1) 7(1) 1389.18 0.072 9(1) 8(1) 1494.43 0.063 10(1) 1(1) 907.09 0.006 10(1) 2(1) 981.23 0.048 10(1) 3(1) 1060.18 16.213 10(1) 4(1) 1162.75 0.012 10(1) 5(1) 1242.40 0.231 10(1) 6(1) 1357.47 0.000 10(1) 7(1) 1418.17 0.686 10(1) 8(1) 1521.76 1.034 10(1) 9(1) 1602.85 0.000 11(1) 1(1) 1016.17 0.012 11(1) 2(1) 1089.50 0.114 11(1) 3(1) 1172.50 1.485 11(1) 4(1) 1267.39 0.011 11(1) 5(1) 1351.66 0.866 11(1) 6(1) 1465.47 0.003 11(1) 7(1) 1527.63 0.668 11(1) 8(1) 1635.17 0.514 11(1) 9(1) 1716.64 0.003 11(1) 10(1) 1743.97 12.943 12(1) 1(1) 1148.00 2.040 12(1) 2(1) 1215.20 12.574 12(1) 3(1) 1307.06 0.000 12(1) 4(1) 1397.18 0.748 12(1) 5(1) 1484.77 0.000 12(1) 6(1) 1595.88 0.743 12(1) 7(1) 1659.45 0.002 12(1) 8(1) 1767.29 0.007 12(1) 9(1) 1847.49 1.060 12(1) 10(1) 1880.38 0.001 12(1) 11(1) 1988.17 0.000 13(1) 1(1) 1172.87 0.003 13(1) 2(1) 1245.55 0.001 13(1) 3(1) 1333.87 0.032 13(1) 4(1) 1423.92 0.001 13(1) 5(1) 1510.26 0.126 13(1) 6(1) 1624.52 0.000 13(1) 7(1) 1686.02 0.063 13(1) 8(1) 1795.22 16.009 13(1) 9(1) 1873.96 0.032 13(1) 10(1) 1910.82 0.208 13(1) 11(1) 2013.55 0.156 13(1) 12(1) 2144.51 0.015 14(1) 1(1) 1281.42 0.604 14(1) 2(1) 1352.75 0.101 14(1) 3(1) 1434.43 2.236 14(1) 4(1) 1525.42 0.022 14(1) 5(1) 1613.28 0.289 14(1) 6(1) 1727.13 0.012 14(1) 7(1) 1789.78 0.164 14(1) 8(1) 1897.37 0.411 14(1) 9(1) 1980.01 0.000 14(1) 10(1) 2007.19 0.985 14(1) 11(1) 2112.33 1.985 14(1) 12(1) 2250.44 0.001 14(1) 13(1) 2274.60 0.331 15(1) 1(1) 1306.49 0.134 15(1) 2(1) 1379.14 0.121 15(1) 3(1) 1462.68 0.142 15(1) 4(1) 1555.83 0.001 15(1) 5(1) 1642.25 0.018 15(1) 6(1) 1755.14 0.031 15(1) 7(1) 1818.47 0.225 15(1) 8(1) 1918.73 0.212 15(1) 9(1) 2002.87 0.228 15(1) 10(1) 2038.85 0.023 15(1) 11(1) 2145.75 0.031 15(1) 12(1) 2275.71 0.072 15(1) 13(1) 2298.17 0.243 15(1) 14(1) 2407.24 0.093 16(1) 1(1) 1384.48 0.090 16(1) 2(1) 1455.16 0.157 16(1) 3(1) 1542.37 0.000 16(1) 4(1) 1635.46 0.141 16(1) 5(1) 1722.14 0.004 16(1) 6(1) 1835.22 1.150 16(1) 7(1) 1896.50 0.000 16(1) 8(1) 2006.06 0.000 16(1) 9(1) 2085.02 0.046 16(1) 10(1) 2117.02 0.012 16(1) 11(1) 2226.04 0.003 16(1) 12(1) 2356.41 0.058 16(1) 13(1) 2379.60 0.004 16(1) 14(1) 2485.80 0.008 16(1) 15(1) 2508.88 0.319 17(1) 1(1) 1455.62 0.277 17(1) 2(1) 1527.92 0.000 17(1) 3(1) 1611.14 0.281 17(1) 4(1) 1705.34 0.003 17(1) 5(1) 1790.55 175.569 17(1) 6(1) 1904.97 0.003 17(1) 7(1) 1966.51 0.048 17(1) 8(1) 2075.71 0.077 17(1) 9(1) 2155.50 0.000 17(1) 10(1) 2184.86 0.898 17(1) 11(1) 2295.08 0.195 17(1) 12(1) 2424.72 0.049 17(1) 13(1) 2450.11 0.371 17(1) 14(1) 2552.81 0.166 17(1) 15(1) 2583.74 0.305 17(1) 16(1) 2650.11 0.007 18(1) 1(1) 1525.99 0.002 18(1) 2(1) 1599.08 0.073 18(1) 3(1) 1681.85 0.005 18(1) 4(1) 1775.00 0.021 18(1) 5(1) 1862.11 0.036 18(1) 6(1) 1974.19 0.169 18(1) 7(1) 2037.02 0.016 18(1) 8(1) 2145.90 0.019 18(1) 9(1) 2225.11 0.067 18(1) 10(1) 2258.58 0.044 18(1) 11(1) 2365.84 0.008 18(1) 12(1) 2490.94 0.061 18(1) 13(1) 2521.33 0.005 18(1) 14(1) 2629.02 0.039 18(1) 15(1) 2654.47 0.004 18(1) 16(1) 2728.87 0.005 18(1) 17(1) 2802.32 0.211 19(1) 1(1) 1889.56 0.154 19(1) 2(1) 1961.20 0.001 19(1) 3(1) 2046.22 0.250 19(1) 4(1) 2140.88 0.024 19(1) 5(1) 2228.33 0.027 19(1) 6(1) 2337.33 0.009 19(1) 7(1) 2398.38 0.048 19(1) 8(1) 2510.85 0.045 19(1) 9(1) 2590.31 0.001 19(1) 10(1) 2627.06 0.150 19(1) 11(1) 2727.84 0.478 19(1) 12(1) 2860.56 0.029 19(1) 13(1) 2887.73 0.025 19(1) 14(1) 2991.52 0.276 19(1) 15(1) 3019.58 0.029 19(1) 16(1) 3098.21 0.010 19(1) 17(1) 3170.09 0.039 19(1) 18(1) 3238.71 0.014 20(1) 1(1) 2535.24 0.014 20(1) 2(1) 2608.40 0.008 20(1) 3(1) 2694.45 0.007 20(1) 4(1) 2788.21 0.002 20(1) 5(1) 2874.43 0.002 20(1) 6(1) 2988.06 0.079 20(1) 7(1) 3050.39 0.025 20(1) 8(1) 3163.51 0.150 20(1) 9(1) 3236.23 0.003 20(1) 10(1) 3272.48 0.064 20(1) 11(1) 3378.61 0.008 20(1) 12(1) 3508.72 0.016 20(1) 13(1) 3531.84 0.046 20(1) 14(1) 3641.12 0.032 20(1) 15(1) 3648.98 0.006 20(1) 16(1) 3745.04 0.048 20(1) 17(1) 3815.06 0.082 20(1) 18(1) 3886.27 0.036 20(1) 19(1) 4251.72 0.020 21(1) 1(1) 2638.61 0.228 21(1) 2(1) 2711.63 0.302 21(1) 3(1) 2797.55 0.006 21(1) 4(1) 2891.32 0.001 21(1) 5(1) 2977.48 0.003 21(1) 6(1) 3091.14 0.002 21(1) 7(1) 3153.11 0.041 21(1) 8(1) 3266.58 0.247 21(1) 9(1) 3340.59 0.047 21(1) 10(1) 3375.95 0.106 21(1) 11(1) 3481.78 0.024 21(1) 12(1) 3612.69 0.156 21(1) 13(1) 3635.08 0.033 21(1) 14(1) 3744.21 0.034 21(1) 15(1) 3763.17 0.582 21(1) 16(1) 3850.84 0.171 21(1) 17(1) 3919.47 0.010 21(1) 18(1) 3989.62 0.038 21(1) 19(1) 4354.52 0.010 21(1) 20(1) 4923.85 1.051 22(1) 1(1) 2758.57 0.036 22(1) 2(1) 2829.35 0.001 22(1) 3(1) 2914.09 0.020 22(1) 4(1) 2999.66 0.187 22(1) 5(1) 3093.60 0.058 22(1) 6(1) 3207.04 0.011 22(1) 7(1) 3268.85 0.025 22(1) 8(1) 3378.35 0.037 22(1) 9(1) 3458.67 0.002 22(1) 10(1) 3489.86 0.138 22(1) 11(1) 3591.94 0.416 22(1) 12(1) 3729.75 0.001 22(1) 13(1) 3755.69 0.040 22(1) 14(1) 3863.94 0.392 22(1) 15(1) 3887.22 0.009 22(1) 16(1) 3966.27 0.001 22(1) 17(1) 4036.43 0.011 22(1) 18(1) 4106.83 0.014 22(1) 19(1) 4469.59 0.067 22(1) 20(1) 5119.20 0.001 22(1) 21(1) 5222.26 0.000 23(1) 1(1) 2991.78 0.112 23(1) 2(1) 3061.72 0.060 23(1) 3(1) 3147.89 0.020 23(1) 4(1) 3242.69 0.017 23(1) 5(1) 3328.66 0.036 23(1) 6(1) 3438.73 0.000 23(1) 7(1) 3502.85 0.024 23(1) 8(1) 3611.85 0.022 23(1) 9(1) 3690.75 0.015 23(1) 10(1) 3725.13 0.017 23(1) 11(1) 3832.82 0.008 23(1) 12(1) 3957.93 0.270 23(1) 13(1) 3990.38 0.239 23(1) 14(1) 4094.37 0.249 23(1) 15(1) 4120.42 0.010 23(1) 16(1) 4192.37 0.007 23(1) 17(1) 4289.11 0.143 23(1) 18(1) 4309.78 0.329 23(1) 19(1) 4704.35 0.015 23(1) 20(1) 5352.48 0.015 23(1) 21(1) 5455.71 0.013 23(1) 22(1) 5572.68 0.002 24(1) 1(1) 3024.01 0.387 24(1) 2(1) 3093.11 0.297 24(1) 3(1) 3181.88 0.001 24(1) 4(1) 3276.28 0.078 24(1) 5(1) 3362.70 0.002 24(1) 6(1) 3472.55 0.286 24(1) 7(1) 3536.87 0.004 24(1) 8(1) 3645.94 0.001 24(1) 9(1) 3724.53 0.036 24(1) 10(1) 3759.48 0.001 24(1) 11(1) 3866.76 0.000 24(1) 12(1) 3993.19 0.081 24(1) 13(1) 4024.95 0.144 24(1) 14(1) 4126.97 0.225 24(1) 15(1) 4154.08 0.009 24(1) 16(1) 4229.88 0.030 24(1) 17(1) 4301.27 0.058 24(1) 18(1) 4353.42 0.318 24(1) 19(1) 4738.03 0.023 24(1) 20(1) 5386.26 0.001 24(1) 21(1) 5489.32 0.001 24(1) 22(1) 5606.50 0.002 24(1) 23(1) 5718.44 0.527 ------------- Glycine-d5 Ip ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 75.38 1.478 2(1) 163.74 22.655 3(1) 238.04 9.414 4(1) 384.19 27.144 5(1) 426.10 29.092 6(1) 507.07 28.176 7(1) 567.27 0.954 8(1) 679.07 84.224 9(1) 715.41 0.545 10(1) 754.91 12.428 11(1) 943.02 1.161 12(1) 954.55 7.434 13(1) 987.12 73.180 14(1) 1047.46 32.153 15(1) 1043.82 0.000 16(1) 1119.61 27.700 17(1) 1214.37 98.085 18(1) 1291.33 60.821 19(1) 1764.93 157.213 20(1) 2154.43 0.249 21(1) 2203.93 3.823 22(1) 2468.98 2.975 23(1) 2553.26 5.712 24(1) 2640.42 39.159 1(2) 159.43 0.160 2(2) 328.38 0.307 3(2) 477.32 0.320 4(2) 769.17 0.666 5(2) 852.13 0.102 6(2) 1014.40 2.133 7(2) 1141.27 4.596 8(2) 1351.37 0.605 9(2) 1431.66 0.013 10(2) 1510.64 0.489 11(2) 1888.87 1.305 12(2) 1907.05 0.038 13(2) 1977.11 0.324 14(2) 2076.49 0.198 15(2) 2085.12 0.113 16(2) 2240.81 0.099 17(2) 2414.56 0.071 18(2) 2574.71 0.624 19(2) 3508.48 3.198 20(2) 4256.12 0.136 21(2) 4406.08 0.264 22(2) 4865.23 0.429 23(2) 5055.69 0.473 24(2) 5194.78 2.402 2(1) 1(1) 251.99 1.239 3(1) 1(1) 316.14 0.001 3(1) 2(1) 405.77 3.943 4(1) 1(1) 462.40 4.487 4(1) 2(1) 547.87 0.317 4(1) 3(1) 622.93 0.006 5(1) 1(1) 497.21 3.538 5(1) 2(1) 591.69 0.001 5(1) 3(1) 664.38 0.019 5(1) 4(1) 809.30 0.003 6(1) 1(1) 590.75 0.101 6(1) 2(1) 671.79 0.327 6(1) 3(1) 745.60 0.012 6(1) 4(1) 888.05 1.472 6(1) 5(1) 934.58 0.174 7(1) 1(1) 647.19 0.049 7(1) 2(1) 737.70 1.764 7(1) 3(1) 809.30 0.297 7(1) 4(1) 957.23 0.000 7(1) 5(1) 996.52 0.609 7(1) 6(1) 1076.30 0.050 8(1) 1(1) 756.40 0.198 8(1) 2(1) 844.42 0.357 8(1) 3(1) 915.74 0.108 8(1) 4(1) 1062.87 0.008 8(1) 5(1) 1103.24 4.891 8(1) 6(1) 1185.25 0.006 8(1) 7(1) 1252.22 2.961 9(1) 1(1) 794.18 0.115 9(1) 2(1) 881.49 0.059 9(1) 3(1) 952.66 1.671 9(1) 4(1) 1100.05 3.282 9(1) 5(1) 1141.86 0.007 9(1) 6(1) 1222.11 7.693 9(1) 7(1) 1284.30 0.021 9(1) 8(1) 1392.63 0.081 10(1) 1(1) 835.54 0.000 10(1) 2(1) 920.90 0.525 10(1) 3(1) 995.67 0.050 10(1) 4(1) 1141.85 0.006 10(1) 5(1) 1183.03 4.768 10(1) 6(1) 1265.03 0.003 10(1) 7(1) 1326.51 1.092 10(1) 8(1) 1425.13 1.080 10(1) 9(1) 1471.61 0.007 11(1) 1(1) 1018.17 0.972 11(1) 2(1) 1107.97 1.989 11(1) 3(1) 1184.07 0.001 11(1) 4(1) 1328.84 4.073 11(1) 5(1) 1371.02 0.001 11(1) 6(1) 1451.19 0.561 11(1) 7(1) 1514.80 0.000 11(1) 8(1) 1622.74 0.001 11(1) 9(1) 1660.03 0.841 11(1) 10(1) 1701.58 0.001 12(1) 1(1) 1029.23 0.014 12(1) 2(1) 1122.09 0.004 12(1) 3(1) 1190.98 0.016 12(1) 4(1) 1339.16 0.006 12(1) 5(1) 1380.79 0.088 12(1) 6(1) 1461.33 0.004 12(1) 7(1) 1524.56 0.006 12(1) 8(1) 1632.23 0.224 12(1) 9(1) 1670.51 0.015 12(1) 10(1) 1709.88 0.094 12(1) 11(1) 1898.04 0.000 13(1) 1(1) 1070.16 0.312 13(1) 2(1) 1157.36 0.012 13(1) 3(1) 1230.85 0.081 13(1) 4(1) 1376.03 0.019 13(1) 5(1) 1418.02 0.057 13(1) 6(1) 1496.53 0.021 13(1) 7(1) 1561.58 0.837 13(1) 8(1) 1669.74 1.495 13(1) 9(1) 1707.47 0.000 13(1) 10(1) 1750.31 89.067 13(1) 11(1) 1936.23 0.002 13(1) 12(1) 1946.92 0.022 14(1) 1(1) 1124.94 0.053 14(1) 2(1) 1213.28 0.041 14(1) 3(1) 1284.67 1.893 14(1) 4(1) 1430.63 0.044 14(1) 5(1) 1472.54 0.060 14(1) 6(1) 1552.95 0.042 14(1) 7(1) 1616.32 0.132 14(1) 8(1) 1722.72 5.021 14(1) 9(1) 1762.14 0.040 14(1) 10(1) 1803.07 0.512 14(1) 11(1) 1987.94 0.009 14(1) 12(1) 2001.01 0.165 14(1) 13(1) 2038.63 0.408 15(1) 1(1) 1119.01 0.140 15(1) 2(1) 1202.82 0.595 15(1) 3(1) 1281.81 0.003 15(1) 4(1) 1427.39 0.012 15(1) 5(1) 1469.91 0.005 15(1) 6(1) 1550.02 0.015 15(1) 7(1) 1613.85 0.007 15(1) 8(1) 1720.26 0.011 15(1) 9(1) 1757.01 4.430 15(1) 10(1) 1801.28 0.012 15(1) 11(1) 1987.84 0.015 15(1) 12(1) 1996.58 0.003 15(1) 13(1) 2035.36 0.000 15(1) 14(1) 2088.09 0.001 16(1) 1(1) 1194.99 0.025 16(1) 2(1) 1283.40 0.002 16(1) 3(1) 1357.74 0.864 16(1) 4(1) 1503.18 0.012 16(1) 5(1) 1545.32 0.042 16(1) 6(1) 1626.83 0.011 16(1) 7(1) 1688.06 0.862 16(1) 8(1) 1798.67 0.301 16(1) 9(1) 1831.96 0.014 16(1) 10(1) 1876.50 0.634 16(1) 11(1) 2063.61 0.013 16(1) 12(1) 2067.93 0.169 16(1) 13(1) 2110.92 0.742 16(1) 14(1) 2165.73 0.008 16(1) 15(1) 2155.38 0.003 17(1) 1(1) 1296.45 0.007 17(1) 2(1) 1384.99 0.207 17(1) 3(1) 1458.05 0.143 17(1) 4(1) 1603.57 0.010 17(1) 5(1) 1645.18 0.057 17(1) 6(1) 1727.06 0.021 17(1) 7(1) 1789.90 2.691 17(1) 8(1) 1893.62 0.207 17(1) 9(1) 1934.24 0.099 17(1) 10(1) 1976.57 0.239 17(1) 11(1) 2164.01 0.000 17(1) 12(1) 2172.63 0.515 17(1) 13(1) 2211.01 0.551 17(1) 14(1) 2266.28 0.029 17(1) 15(1) 2259.62 0.080 17(1) 16(1) 2335.75 0.079 18(1) 1(1) 1366.76 0.890 18(1) 2(1) 1456.32 0.000 18(1) 3(1) 1527.27 0.698 18(1) 4(1) 1672.74 0.010 18(1) 5(1) 1714.28 0.476 18(1) 6(1) 1796.47 0.012 18(1) 7(1) 1859.55 0.402 18(1) 8(1) 1966.83 0.450 18(1) 9(1) 2003.44 0.001 18(1) 10(1) 2044.29 1.021 18(1) 11(1) 2245.94 0.010 18(1) 12(1) 2246.56 0.462 18(1) 13(1) 2279.53 1.256 18(1) 14(1) 2337.03 1.684 18(1) 15(1) 2333.16 0.008 18(1) 16(1) 2406.58 1.790 18(1) 17(1) 2512.32 0.687 19(1) 1(1) 1839.78 0.427 19(1) 2(1) 1927.93 0.000 19(1) 3(1) 2002.45 0.263 19(1) 4(1) 2149.13 0.007 19(1) 5(1) 2190.73 13.980 19(1) 6(1) 2271.50 0.079 19(1) 7(1) 2330.97 0.100 19(1) 8(1) 2444.53 0.090 19(1) 9(1) 2479.78 0.000 19(1) 10(1) 2521.68 0.091 19(1) 11(1) 2705.70 0.014 19(1) 12(1) 2719.36 0.087 19(1) 13(1) 2755.85 1.413 19(1) 14(1) 2812.11 0.076 19(1) 15(1) 2808.75 0.001 19(1) 16(1) 2884.43 0.045 19(1) 17(1) 2984.39 0.009 19(1) 18(1) 3054.73 0.036 20(1) 1(1) 2221.22 0.070 20(1) 2(1) 2306.06 0.008 20(1) 3(1) 2381.41 0.010 20(1) 4(1) 2526.74 0.000 20(1) 5(1) 2569.54 0.015 20(1) 6(1) 2648.75 0.001 20(1) 7(1) 2713.51 0.007 20(1) 8(1) 2821.70 0.042 20(1) 9(1) 2856.83 0.005 20(1) 10(1) 2899.92 0.019 20(1) 11(1) 3083.24 0.076 20(1) 12(1) 3092.60 0.023 20(1) 13(1) 3135.97 0.008 20(1) 14(1) 3175.59 0.028 20(1) 15(1) 3185.70 0.022 20(1) 16(1) 3258.75 0.122 20(1) 17(1) 3363.26 0.034 20(1) 18(1) 3426.28 0.317 20(1) 19(1) 3907.15 0.023 21(1) 1(1) 2297.30 0.123 21(1) 2(1) 2383.42 0.149 21(1) 3(1) 2459.97 0.000 21(1) 4(1) 2605.07 0.071 21(1) 5(1) 2648.27 0.000 21(1) 6(1) 2726.71 0.052 21(1) 7(1) 2792.14 0.003 21(1) 8(1) 2900.55 0.001 21(1) 9(1) 2936.62 0.000 21(1) 10(1) 2977.97 0.007 21(1) 11(1) 3162.39 0.069 21(1) 12(1) 3170.50 0.010 21(1) 13(1) 3214.03 0.001 21(1) 14(1) 3261.76 0.018 21(1) 15(1) 3264.12 0.045 21(1) 16(1) 3343.60 0.061 21(1) 17(1) 3440.47 0.041 21(1) 18(1) 3513.43 0.149 21(1) 19(1) 3985.34 0.013 21(1) 20(1) 4301.37 0.267 22(1) 1(1) 2525.69 0.000 22(1) 2(1) 2615.23 0.001 22(1) 3(1) 2691.06 0.005 22(1) 4(1) 2837.21 0.001 22(1) 5(1) 2878.78 0.005 22(1) 6(1) 2959.89 0.006 22(1) 7(1) 3023.29 0.008 22(1) 8(1) 3135.61 0.105 22(1) 9(1) 3166.25 0.008 22(1) 10(1) 3213.48 0.078 22(1) 11(1) 3397.27 0.000 22(1) 12(1) 3405.97 0.122 22(1) 13(1) 3445.85 0.004 22(1) 14(1) 3500.18 0.036 22(1) 15(1) 3494.12 0.046 22(1) 16(1) 3569.62 0.027 22(1) 17(1) 3659.67 0.006 22(1) 18(1) 3741.29 0.008 22(1) 19(1) 4217.66 0.017 22(1) 20(1) 4595.52 0.001 22(1) 21(1) 4674.08 0.004 23(1) 1(1) 2626.60 0.195 23(1) 2(1) 2715.83 0.260 23(1) 3(1) 2791.58 0.003 23(1) 4(1) 2937.70 0.002 23(1) 5(1) 2979.31 0.007 23(1) 6(1) 3060.47 0.000 23(1) 7(1) 3123.61 0.012 23(1) 8(1) 3235.87 0.167 23(1) 9(1) 3267.56 0.016 23(1) 10(1) 3314.31 0.142 23(1) 11(1) 3497.73 0.002 23(1) 12(1) 3506.96 0.051 23(1) 13(1) 3546.42 0.007 23(1) 14(1) 3600.84 0.076 23(1) 15(1) 3596.92 0.314 23(1) 16(1) 3669.44 0.185 23(1) 17(1) 3766.01 0.375 23(1) 18(1) 3844.22 0.030 23(1) 19(1) 4317.97 0.010 23(1) 20(1) 4696.19 0.001 23(1) 21(1) 4774.52 0.013 23(1) 22(1) 4927.58 1.058 24(1) 1(1) 2714.77 0.009 24(1) 2(1) 2804.61 0.016 24(1) 3(1) 2878.50 0.028 24(1) 4(1) 3020.73 0.285 24(1) 5(1) 3065.20 0.058 24(1) 6(1) 3146.85 0.104 24(1) 7(1) 3208.54 0.081 24(1) 8(1) 3316.48 0.081 24(1) 9(1) 3355.89 0.000 24(1) 10(1) 3396.50 0.055 24(1) 11(1) 3584.95 0.001 24(1) 12(1) 3594.53 0.015 24(1) 13(1) 3630.75 0.214 24(1) 14(1) 3688.02 0.006 24(1) 15(1) 3684.31 0.000 24(1) 16(1) 3759.04 0.074 24(1) 17(1) 3859.80 0.083 24(1) 18(1) 3929.27 0.261 24(1) 19(1) 4402.88 0.338 24(1) 20(1) 4783.89 0.021 24(1) 21(1) 4862.52 0.000 24(1) 22(1) 5093.17 0.001 24(1) 23(1) 5193.67 0.000 ------------- Glycine-d5 IIn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 63.33 1.342 2(1) 195.92 6.257 3(1) 281.45 15.503 4(1) 469.37 5.110 5(1) 490.50 3.436 6(1) 579.16 16.404 7(1) 590.67 39.896 8(1) 640.91 30.887 9(1) 728.44 3.851 10(1) 813.76 29.236 11(1) 929.05 9.058 12(1) 936.10 4.012 13(1) 965.53 29.155 14(1) 1012.22 3.898 15(1) 1061.59 0.108 16(1) 1132.45 16.640 17(1) 1236.57 36.078 18(1) 1278.47 215.228 19(1) 1780.07 159.940 20(1) 2183.16 5.985 21(1) 2277.95 3.063 22(1) 2415.42 96.016 23(1) 2512.82 17.221 24(1) 2610.01 9.910 1(2) 125.19 1.129 2(2) 392.79 0.461 3(2) 560.07 4.382 4(2) 938.38 0.476 5(2) 980.00 0.173 6(2) 1153.38 3.402 7(2) 1151.86 5.641 8(2) 1269.52 0.037 9(2) 1433.03 0.279 10(2) 1624.68 1.661 11(2) 1854.29 0.121 12(2) 1871.37 1.586 13(2) 1922.85 0.346 14(2) 2021.92 0.074 15(2) 2110.98 0.017 16(2) 2275.38 0.079 17(2) 2414.78 2.465 18(2) 2564.60 7.081 19(2) 3539.42 4.749 20(2) 4339.69 0.127 21(2) 4520.05 0.231 22(2) 4688.55 1.344 23(2) 4957.27 0.684 24(2) 5172.85 0.552 2(1) 1(1) 272.82 0.558 3(1) 1(1) 343.60 0.011 3(1) 2(1) 475.20 0.022 4(1) 1(1) 537.44 0.053 4(1) 2(1) 667.64 0.186 4(1) 3(1) 750.79 0.011 5(1) 1(1) 549.14 0.198 5(1) 2(1) 685.89 0.067 5(1) 3(1) 771.53 0.171 5(1) 4(1) 959.64 0.164 6(1) 1(1) 646.07 0.246 6(1) 2(1) 774.24 0.541 6(1) 3(1) 862.88 0.061 6(1) 4(1) 1050.49 0.041 6(1) 5(1) 1070.06 1.002 7(1) 1(1) 655.78 3.035 7(1) 2(1) 779.52 0.256 7(1) 3(1) 868.05 0.138 7(1) 4(1) 1060.44 0.073 7(1) 5(1) 1082.51 0.008 7(1) 6(1) 1164.72 0.244 8(1) 1(1) 700.51 0.173 8(1) 2(1) 844.48 0.423 8(1) 3(1) 921.60 0.529 8(1) 4(1) 1110.37 0.078 8(1) 5(1) 1132.45 7.734 8(1) 6(1) 1193.50 0.866 8(1) 7(1) 1225.57 0.999 9(1) 1(1) 774.74 0.333 9(1) 2(1) 909.17 1.128 9(1) 3(1) 998.36 0.058 9(1) 4(1) 1186.20 1.865 9(1) 5(1) 1206.82 0.752 9(1) 6(1) 1294.69 0.055 9(1) 7(1) 1309.84 2.993 9(1) 8(1) 1352.74 0.143 10(1) 1(1) 877.30 0.086 10(1) 2(1) 1006.73 0.719 10(1) 3(1) 1094.01 0.720 10(1) 4(1) 1281.44 16.251 10(1) 5(1) 1312.13 0.159 10(1) 6(1) 1391.38 0.138 10(1) 7(1) 1403.74 0.003 10(1) 8(1) 1451.95 0.295 10(1) 9(1) 1529.73 0.080 11(1) 1(1) 991.85 1.371 11(1) 2(1) 1129.05 0.130 11(1) 3(1) 1210.89 0.219 11(1) 4(1) 1398.94 0.019 11(1) 5(1) 1419.52 0.097 11(1) 6(1) 1507.64 0.081 11(1) 7(1) 1520.60 0.008 11(1) 8(1) 1567.08 0.089 11(1) 9(1) 1647.20 0.070 11(1) 10(1) 1741.99 2.278 12(1) 1(1) 999.76 1.769 12(1) 2(1) 1132.21 0.053 12(1) 3(1) 1218.06 0.003 12(1) 4(1) 1405.16 0.933 12(1) 5(1) 1425.63 0.086 12(1) 6(1) 1515.07 0.007 12(1) 7(1) 1527.34 0.438 12(1) 8(1) 1576.81 0.052 12(1) 9(1) 1652.49 1.544 12(1) 10(1) 1748.25 0.004 12(1) 11(1) 1864.17 0.004 13(1) 1(1) 1029.82 0.064 13(1) 2(1) 1159.69 0.046 13(1) 3(1) 1244.98 12.169 13(1) 4(1) 1431.81 0.004 13(1) 5(1) 1456.40 0.060 13(1) 6(1) 1540.78 1.076 13(1) 7(1) 1541.04 0.084 13(1) 8(1) 1602.71 1.281 13(1) 9(1) 1683.08 0.616 13(1) 10(1) 1778.92 23.636 13(1) 11(1) 1894.95 0.004 13(1) 12(1) 1899.85 0.007 14(1) 1(1) 1079.34 0.724 14(1) 2(1) 1209.82 0.959 14(1) 3(1) 1294.02 0.081 14(1) 4(1) 1480.98 0.024 14(1) 5(1) 1502.82 0.019 14(1) 6(1) 1590.76 0.073 14(1) 7(1) 1602.42 0.002 14(1) 8(1) 1650.90 0.209 14(1) 9(1) 1727.39 0.041 14(1) 10(1) 1827.84 0.001 14(1) 11(1) 1939.22 0.013 14(1) 12(1) 1947.51 0.002 14(1) 13(1) 1976.66 0.027 15(1) 1(1) 1126.84 0.388 15(1) 2(1) 1259.37 0.179 15(1) 3(1) 1344.50 0.106 15(1) 4(1) 1532.57 0.104 15(1) 5(1) 1552.40 0.254 15(1) 6(1) 1640.77 0.088 15(1) 7(1) 1654.28 0.000 15(1) 8(1) 1703.55 0.020 15(1) 9(1) 1778.63 0.548 15(1) 10(1) 1876.40 0.698 15(1) 11(1) 1991.82 0.030 15(1) 12(1) 1997.23 0.035 15(1) 13(1) 2028.82 0.040 15(1) 14(1) 2073.90 0.048 16(1) 1(1) 1195.67 0.200 16(1) 2(1) 1328.31 0.255 16(1) 3(1) 1413.94 0.474 16(1) 4(1) 1601.34 0.018 16(1) 5(1) 1619.99 0.445 16(1) 6(1) 1709.97 0.853 16(1) 7(1) 1724.46 0.065 16(1) 8(1) 1770.70 0.320 16(1) 9(1) 1845.25 0.044 16(1) 10(1) 1944.29 0.526 16(1) 11(1) 2055.07 0.036 16(1) 12(1) 2065.19 0.008 16(1) 13(1) 2097.41 0.257 16(1) 14(1) 2139.17 0.016 16(1) 15(1) 2192.12 1.016 17(1) 1(1) 1283.49 0.243 17(1) 2(1) 1414.45 0.108 17(1) 3(1) 1499.23 0.006 17(1) 4(1) 1687.52 0.066 17(1) 5(1) 1708.00 0.005 17(1) 6(1) 1800.69 0.150 17(1) 7(1) 1808.96 0.024 17(1) 8(1) 1849.43 0.018 17(1) 9(1) 1931.87 0.225 17(1) 10(1) 2031.10 0.019 17(1) 11(1) 2141.95 0.224 17(1) 12(1) 2153.19 0.006 17(1) 13(1) 2183.30 0.112 17(1) 14(1) 2223.23 0.404 17(1) 15(1) 2280.98 0.086 17(1) 16(1) 2347.75 0.402 18(1) 1(1) 1350.91 0.068 18(1) 2(1) 1482.60 0.016 18(1) 3(1) 1570.06 0.174 18(1) 4(1) 1756.13 0.163 18(1) 5(1) 1778.67 172.959 18(1) 6(1) 1863.45 2.081 18(1) 7(1) 1874.27 0.057 18(1) 8(1) 1926.50 1.358 18(1) 9(1) 2003.55 0.142 18(1) 10(1) 2095.77 1.493 18(1) 11(1) 2217.08 0.006 18(1) 12(1) 2218.03 0.087 18(1) 13(1) 2243.01 7.158 18(1) 14(1) 2298.92 0.607 18(1) 15(1) 2349.81 0.129 18(1) 16(1) 2416.66 2.856 18(1) 17(1) 2503.30 0.672 19(1) 1(1) 1843.71 0.624 19(1) 2(1) 1976.30 0.124 19(1) 3(1) 2060.24 0.598 19(1) 4(1) 2247.64 0.009 19(1) 5(1) 2265.75 0.199 19(1) 6(1) 2358.27 0.039 19(1) 7(1) 2371.03 0.004 19(1) 8(1) 2420.29 0.056 19(1) 9(1) 2496.23 0.115 19(1) 10(1) 2592.45 0.075 19(1) 11(1) 2709.01 0.014 19(1) 12(1) 2712.75 0.016 19(1) 13(1) 2741.22 0.408 19(1) 14(1) 2791.78 0.031 19(1) 15(1) 2843.08 0.032 19(1) 16(1) 2910.93 0.140 19(1) 17(1) 2997.46 0.009 19(1) 18(1) 3063.74 0.242 20(1) 1(1) 2244.96 0.004 20(1) 2(1) 2379.95 0.003 20(1) 3(1) 2465.56 0.927 20(1) 4(1) 2651.20 0.006 20(1) 5(1) 2675.14 0.017 20(1) 6(1) 2763.23 0.001 20(1) 7(1) 2772.91 0.006 20(1) 8(1) 2824.51 0.020 20(1) 9(1) 2900.24 0.012 20(1) 10(1) 2996.63 0.019 20(1) 11(1) 3112.29 0.118 20(1) 12(1) 3115.67 0.041 20(1) 13(1) 3149.36 0.005 20(1) 14(1) 3193.79 0.014 20(1) 15(1) 3234.47 0.045 20(1) 16(1) 3312.79 0.067 20(1) 17(1) 3399.71 0.052 20(1) 18(1) 3469.70 0.033 20(1) 19(1) 3964.43 0.134 21(1) 1(1) 2338.22 0.275 21(1) 2(1) 2472.27 0.378 21(1) 3(1) 2559.01 0.000 21(1) 4(1) 2744.63 0.071 21(1) 5(1) 2768.97 0.006 21(1) 6(1) 2857.01 0.002 21(1) 7(1) 2866.05 0.004 21(1) 8(1) 2917.96 0.003 21(1) 9(1) 2994.52 0.005 21(1) 10(1) 3089.42 0.013 21(1) 11(1) 3204.19 0.021 21(1) 12(1) 3212.58 0.030 21(1) 13(1) 3242.84 0.004 21(1) 14(1) 3290.73 0.047 21(1) 15(1) 3331.20 0.062 21(1) 16(1) 3412.29 0.023 21(1) 17(1) 3497.08 0.009 21(1) 18(1) 3567.50 0.047 21(1) 19(1) 4058.14 0.073 21(1) 20(1) 4403.66 0.268 22(1) 1(1) 2479.80 1.912 22(1) 2(1) 2621.11 0.090 22(1) 3(1) 2696.17 0.796 22(1) 4(1) 2886.74 0.003 22(1) 5(1) 2903.15 0.047 22(1) 6(1) 2999.78 0.081 22(1) 7(1) 3039.18 0.038 22(1) 8(1) 3061.51 0.171 22(1) 9(1) 3129.72 0.010 22(1) 10(1) 3229.65 0.014 22(1) 11(1) 3343.29 0.007 22(1) 12(1) 3350.61 0.003 22(1) 13(1) 3382.29 1.002 22(1) 14(1) 3426.84 0.053 22(1) 15(1) 3478.63 0.017 22(1) 16(1) 3546.70 0.047 22(1) 17(1) 3633.04 0.008 22(1) 18(1) 3708.31 0.093 22(1) 19(1) 4191.55 0.042 22(1) 20(1) 4602.24 0.003 22(1) 21(1) 4696.87 0.000 23(1) 1(1) 2555.62 0.135 23(1) 2(1) 2687.82 0.079 23(1) 3(1) 2777.78 0.029 23(1) 4(1) 2965.41 0.004 23(1) 5(1) 2987.35 0.004 23(1) 6(1) 3076.79 0.017 23(1) 7(1) 3086.98 0.034 23(1) 8(1) 3139.58 0.318 23(1) 9(1) 3213.46 0.015 23(1) 10(1) 3310.63 0.030 23(1) 11(1) 3424.83 0.046 23(1) 12(1) 3432.14 0.000 23(1) 13(1) 3462.19 0.010 23(1) 14(1) 3505.10 0.018 23(1) 15(1) 3560.46 0.005 23(1) 16(1) 3627.00 0.019 23(1) 17(1) 3699.51 0.005 23(1) 18(1) 3785.73 0.053 23(1) 19(1) 4276.66 0.002 23(1) 20(1) 4680.81 0.043 23(1) 21(1) 4774.50 0.016 23(1) 22(1) 4903.76 0.029 24(1) 1(1) 2668.63 0.173 24(1) 2(1) 2799.45 0.117 24(1) 3(1) 2891.33 0.008 24(1) 4(1) 3078.90 0.002 24(1) 5(1) 3100.96 0.001 24(1) 6(1) 3189.91 0.034 24(1) 7(1) 3199.45 0.042 24(1) 8(1) 3253.01 0.264 24(1) 9(1) 3327.38 0.069 24(1) 10(1) 3424.24 0.030 24(1) 11(1) 3538.50 0.105 24(1) 12(1) 3545.61 0.001 24(1) 13(1) 3575.95 0.006 24(1) 14(1) 3619.54 0.190 24(1) 15(1) 3673.84 0.038 24(1) 16(1) 3740.32 0.130 24(1) 17(1) 3817.68 0.541 24(1) 18(1) 3897.63 0.004 24(1) 19(1) 4390.23 0.002 24(1) 20(1) 4794.13 0.029 24(1) 21(1) 4887.78 0.029 24(1) 22(1) 5024.11 0.007 24(1) 23(1) 5036.55 0.954 ------------- Glycine-d5 IIIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 35.34 0.141 2(1) 159.26 21.997 3(1) 240.39 2.914 4(1) 398.66 22.602 5(1) 470.35 20.503 6(1) 525.75 37.998 7(1) 527.52 38.426 8(1) 646.84 89.872 9(1) 715.58 3.325 10(1) 745.72 9.464 11(1) 945.37 2.105 12(1) 957.65 4.795 13(1) 978.71 46.848 14(1) 1041.16 0.001 15(1) 1059.90 1.933 16(1) 1125.56 26.211 17(1) 1224.90 17.338 18(1) 1289.50 114.248 19(1) 1763.16 96.624 20(1) 2163.44 9.542 21(1) 2214.55 3.446 22(1) 2472.20 2.958 23(1) 2567.49 5.767 24(1) 2636.51 39.866 1(2) 70.69 0.032 2(2) 307.56 0.289 3(2) 481.12 0.738 4(2) 797.91 1.236 5(2) 939.86 0.016 6(2) 1051.61 0.674 7(2) 1050.66 6.373 8(2) 1282.37 0.097 9(2) 1431.82 0.261 10(2) 1487.96 0.151 11(2) 1889.84 0.243 12(2) 1913.06 0.023 13(2) 1947.68 0.309 14(2) 2078.96 0.100 15(2) 2095.17 0.131 16(2) 2251.62 0.127 17(2) 2423.54 0.309 18(2) 2571.48 1.785 19(2) 3497.18 3.616 20(2) 4278.70 0.100 21(2) 4426.57 0.215 22(2) 4886.77 0.431 23(2) 5084.71 0.506 24(2) 5187.67 2.032 2(1) 1(1) 194.62 0.550 3(1) 1(1) 276.48 0.010 3(1) 2(1) 401.44 0.058 4(1) 1(1) 434.02 0.139 4(1) 2(1) 557.48 0.225 4(1) 3(1) 639.08 0.004 5(1) 1(1) 506.12 0.000 5(1) 2(1) 630.79 0.018 5(1) 3(1) 710.65 0.332 5(1) 4(1) 869.02 0.025 6(1) 1(1) 561.92 0.012 6(1) 2(1) 684.92 0.004 6(1) 3(1) 767.31 0.411 6(1) 4(1) 924.85 0.113 6(1) 5(1) 996.90 21.253 7(1) 1(1) 562.89 0.088 7(1) 2(1) 687.77 0.099 7(1) 3(1) 768.34 0.004 7(1) 4(1) 923.79 0.923 7(1) 5(1) 998.06 0.020 7(1) 6(1) 1053.89 0.028 8(1) 1(1) 682.44 0.055 8(1) 2(1) 802.74 0.466 8(1) 3(1) 885.06 0.225 8(1) 4(1) 1045.27 0.015 8(1) 5(1) 1113.65 0.972 8(1) 6(1) 1168.56 9.230 8(1) 7(1) 1173.23 0.007 9(1) 1(1) 750.92 0.536 9(1) 2(1) 876.41 0.047 9(1) 3(1) 956.85 0.793 9(1) 4(1) 1114.89 0.893 9(1) 5(1) 1186.22 0.010 9(1) 6(1) 1241.69 0.020 9(1) 7(1) 1244.44 5.230 9(1) 8(1) 1360.14 0.089 10(1) 1(1) 781.64 0.021 10(1) 2(1) 902.81 0.337 10(1) 3(1) 987.05 7.561 10(1) 4(1) 1143.10 0.000 10(1) 5(1) 1210.71 6.322 10(1) 6(1) 1268.03 25.857 10(1) 7(1) 1271.91 0.024 10(1) 8(1) 1379.70 0.471 10(1) 9(1) 1460.21 0.002 11(1) 1(1) 980.81 1.807 11(1) 2(1) 1104.39 0.030 11(1) 3(1) 1185.18 0.001 11(1) 4(1) 1344.82 3.576 11(1) 5(1) 1414.98 0.000 11(1) 6(1) 1471.45 0.000 11(1) 7(1) 1472.32 0.159 11(1) 8(1) 1591.62 0.001 11(1) 9(1) 1658.60 2.530 11(1) 10(1) 1690.09 0.000 12(1) 1(1) 994.72 0.079 12(1) 2(1) 1120.56 0.000 12(1) 3(1) 1196.38 0.046 12(1) 4(1) 1356.93 0.004 12(1) 5(1) 1428.12 0.074 12(1) 6(1) 1483.16 0.002 12(1) 7(1) 1485.66 0.010 12(1) 8(1) 1603.11 0.132 12(1) 9(1) 1674.28 0.017 12(1) 10(1) 1701.29 1.647 12(1) 11(1) 1901.88 0.000 13(1) 1(1) 1015.14 0.010 13(1) 2(1) 1137.91 0.007 13(1) 3(1) 1218.37 1.064 13(1) 4(1) 1377.35 0.015 13(1) 5(1) 1448.16 0.113 13(1) 6(1) 1501.82 0.248 13(1) 7(1) 1499.47 0.012 13(1) 8(1) 1624.25 0.518 13(1) 9(1) 1693.12 0.001 13(1) 10(1) 1720.76 0.847 13(1) 11(1) 1922.42 0.000 13(1) 12(1) 1936.25 0.080 14(1) 1(1) 1076.76 0.552 14(1) 2(1) 1195.70 2.062 14(1) 3(1) 1281.36 0.004 14(1) 4(1) 1439.31 0.006 14(1) 5(1) 1511.59 0.006 14(1) 6(1) 1566.67 0.004 14(1) 7(1) 1568.22 0.016 14(1) 8(1) 1684.60 0.015 14(1) 9(1) 1753.51 175.928 14(1) 10(1) 1787.14 0.008 14(1) 11(1) 1985.75 0.014 14(1) 12(1) 1996.42 0.002 14(1) 13(1) 2019.49 0.000 15(1) 1(1) 1093.10 0.244 15(1) 2(1) 1218.30 0.048 15(1) 3(1) 1298.23 29.366 15(1) 4(1) 1455.63 0.065 15(1) 5(1) 1527.85 0.387 15(1) 6(1) 1583.21 0.081 15(1) 7(1) 1583.71 0.044 15(1) 8(1) 1701.02 3.496 15(1) 9(1) 1772.97 0.033 15(1) 10(1) 1802.94 2.894 15(1) 11(1) 1998.24 0.019 15(1) 12(1) 2014.78 0.059 15(1) 13(1) 2035.01 0.213 15(1) 14(1) 2096.91 0.004 16(1) 1(1) 1160.21 0.025 16(1) 2(1) 1282.88 0.003 16(1) 3(1) 1363.72 0.192 16(1) 4(1) 1522.23 0.003 16(1) 5(1) 1592.56 0.200 16(1) 6(1) 1647.94 0.597 16(1) 7(1) 1650.82 0.006 16(1) 8(1) 1768.13 0.120 16(1) 9(1) 1835.96 0.029 16(1) 10(1) 1868.54 1.479 16(1) 11(1) 2067.68 0.018 16(1) 12(1) 2074.50 0.199 16(1) 13(1) 2100.88 0.167 16(1) 14(1) 2156.74 0.002 16(1) 15(1) 2181.80 0.055 17(1) 1(1) 1258.45 0.416 17(1) 2(1) 1382.83 0.153 17(1) 3(1) 1462.87 0.404 17(1) 4(1) 1620.50 0.014 17(1) 5(1) 1692.57 0.316 17(1) 6(1) 1746.95 0.008 17(1) 7(1) 1748.55 0.026 17(1) 8(1) 1864.46 0.333 17(1) 9(1) 1935.55 0.093 17(1) 10(1) 1965.92 0.396 17(1) 11(1) 2166.67 0.000 17(1) 12(1) 2178.96 0.012 17(1) 13(1) 2199.18 0.158 17(1) 14(1) 2261.25 0.078 17(1) 15(1) 2279.75 0.203 17(1) 16(1) 2342.87 0.919 18(1) 1(1) 1325.02 0.019 18(1) 2(1) 1448.74 0.024 18(1) 3(1) 1528.36 0.165 18(1) 4(1) 1685.55 0.008 18(1) 5(1) 1761.32 14.958 18(1) 6(1) 1815.08 3.189 18(1) 7(1) 1814.70 0.014 18(1) 8(1) 1933.80 0.086 18(1) 9(1) 2002.50 0.001 18(1) 10(1) 2035.10 1.077 18(1) 11(1) 2244.51 0.012 18(1) 12(1) 2246.72 0.039 18(1) 13(1) 2263.62 1.830 18(1) 14(1) 2328.92 0.001 18(1) 15(1) 2345.41 0.480 18(1) 16(1) 2410.61 0.680 18(1) 17(1) 2514.48 0.164 19(1) 1(1) 1794.95 1.551 19(1) 2(1) 1918.91 0.011 19(1) 3(1) 1998.69 0.361 19(1) 4(1) 2157.32 0.003 19(1) 5(1) 2225.95 0.213 19(1) 6(1) 2281.99 0.060 19(1) 7(1) 2285.85 0.001 19(1) 8(1) 2405.09 0.012 19(1) 9(1) 2474.89 0.006 19(1) 10(1) 2504.61 0.062 19(1) 11(1) 2701.63 0.004 19(1) 12(1) 2716.41 0.051 19(1) 13(1) 2736.37 1.753 19(1) 14(1) 2800.87 0.002 19(1) 15(1) 2815.77 0.121 19(1) 16(1) 2880.96 0.219 19(1) 17(1) 2981.17 0.043 19(1) 18(1) 3046.41 0.025 20(1) 1(1) 2191.82 0.211 20(1) 2(1) 2311.98 0.001 20(1) 3(1) 2394.32 0.005 20(1) 4(1) 2551.26 0.002 20(1) 5(1) 2624.53 0.011 20(1) 6(1) 2679.46 0.009 20(1) 7(1) 2679.83 0.000 20(1) 8(1) 2800.05 0.031 20(1) 9(1) 2867.62 0.004 20(1) 10(1) 2898.78 0.022 20(1) 11(1) 3094.52 0.057 20(1) 12(1) 3108.41 0.024 20(1) 13(1) 3132.73 0.007 20(1) 14(1) 3193.04 0.016 20(1) 15(1) 3196.20 0.029 20(1) 16(1) 3274.23 0.176 20(1) 17(1) 3374.27 0.036 20(1) 18(1) 3438.61 0.140 20(1) 19(1) 3912.85 0.173 21(1) 1(1) 2266.68 0.468 21(1) 2(1) 2388.50 0.153 21(1) 3(1) 2471.83 0.000 21(1) 4(1) 2629.08 0.067 21(1) 5(1) 2702.21 0.001 21(1) 6(1) 2757.07 0.003 21(1) 7(1) 2757.54 0.019 21(1) 8(1) 2877.80 0.002 21(1) 9(1) 2946.37 0.002 21(1) 10(1) 2976.05 0.007 21(1) 11(1) 3173.43 0.054 21(1) 12(1) 3183.00 0.009 21(1) 13(1) 3209.73 0.001 21(1) 14(1) 3272.62 0.041 21(1) 15(1) 3279.38 0.023 21(1) 16(1) 3357.98 0.084 21(1) 17(1) 3453.60 0.012 21(1) 18(1) 3520.85 0.053 21(1) 19(1) 3990.36 0.100 21(1) 20(1) 4325.04 0.261 22(1) 1(1) 2501.59 0.298 22(1) 2(1) 2617.58 0.026 22(1) 3(1) 2703.86 0.005 22(1) 4(1) 2862.03 0.000 22(1) 5(1) 2933.31 0.006 22(1) 6(1) 2989.08 0.000 22(1) 7(1) 2990.58 0.007 22(1) 8(1) 3115.31 0.142 22(1) 9(1) 3176.73 0.007 22(1) 10(1) 3211.32 0.070 22(1) 11(1) 3408.21 0.000 22(1) 12(1) 3419.23 0.109 22(1) 13(1) 3441.87 0.003 22(1) 14(1) 3501.75 0.050 22(1) 15(1) 3520.91 0.036 22(1) 16(1) 3584.13 0.047 22(1) 17(1) 3675.54 0.015 22(1) 18(1) 3748.77 0.007 22(1) 19(1) 4222.06 0.000 22(1) 20(1) 4616.59 0.001 22(1) 21(1) 4694.13 0.005 23(1) 1(1) 2602.83 0.143 23(1) 2(1) 2726.56 0.205 23(1) 3(1) 2808.26 0.001 23(1) 4(1) 2966.45 0.001 23(1) 5(1) 3037.64 0.008 23(1) 6(1) 3093.19 0.004 23(1) 7(1) 3095.05 0.000 23(1) 8(1) 3219.43 0.233 23(1) 9(1) 3282.05 0.011 23(1) 10(1) 3315.90 0.125 23(1) 11(1) 3512.50 0.002 23(1) 12(1) 3524.06 0.039 23(1) 13(1) 3546.11 0.010 23(1) 14(1) 3608.56 0.326 23(1) 15(1) 3625.38 0.038 23(1) 16(1) 3686.48 0.309 23(1) 17(1) 3783.46 0.250 23(1) 18(1) 3855.51 0.096 23(1) 19(1) 4326.57 0.000 23(1) 20(1) 4721.10 0.000 23(1) 21(1) 4798.41 0.018 23(1) 22(1) 4953.72 1.076 24(1) 1(1) 2671.89 0.039 24(1) 2(1) 2795.74 0.010 24(1) 3(1) 2876.42 0.038 24(1) 4(1) 3032.81 0.263 24(1) 5(1) 3106.44 0.016 24(1) 6(1) 3158.84 0.156 24(1) 7(1) 3163.46 0.135 24(1) 8(1) 3280.80 0.063 24(1) 9(1) 3352.10 0.000 24(1) 10(1) 3380.61 0.072 24(1) 11(1) 3581.59 0.001 24(1) 12(1) 3594.01 0.001 24(1) 13(1) 3609.75 0.328 24(1) 14(1) 3677.66 0.000 24(1) 15(1) 3694.35 0.027 24(1) 16(1) 3760.33 0.012 24(1) 17(1) 3858.49 0.044 24(1) 18(1) 3923.48 0.172 24(1) 19(1) 4392.48 0.286 24(1) 20(1) 4790.47 0.003 24(1) 21(1) 4868.06 0.001 24(1) 22(1) 5099.65 0.000 24(1) 23(1) 5204.04 0.000 ------------- Glycine-d5 IVn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 75.02 4.742 2(1) 121.17 16.049 3(1) 265.32 0.476 4(1) 384.85 35.390 5(1) 435.15 13.451 6(1) 516.27 21.734 7(1) 572.81 14.956 8(1) 594.54 83.050 9(1) 725.07 13.162 10(1) 845.34 4.470 11(1) 868.37 1.190 12(1) 934.58 3.291 13(1) 984.12 28.301 14(1) 1014.96 2.479 15(1) 1105.98 20.975 16(1) 1122.67 22.396 17(1) 1218.00 77.694 18(1) 1323.53 72.282 19(1) 1766.80 178.302 20(1) 2101.01 4.406 21(1) 2198.00 1.569 22(1) 2472.96 3.272 23(1) 2567.37 10.119 24(1) 2639.93 42.455 1(2) 145.23 1.941 2(2) 232.01 0.521 3(2) 523.94 0.042 4(2) 765.87 0.835 5(2) 870.10 0.106 6(2) 1023.38 13.334 7(2) 1143.24 0.357 8(2) 1153.59 0.219 9(2) 1449.60 2.227 10(2) 1687.73 0.243 11(2) 1731.31 5.250 12(2) 1863.36 1.540 13(2) 1964.66 0.083 14(2) 2022.37 0.038 15(2) 2214.42 3.161 16(2) 2248.81 1.980 17(2) 2395.55 0.050 18(2) 2636.71 0.227 19(2) 3512.35 3.186 20(2) 4141.78 0.370 21(2) 4336.65 0.497 22(2) 4863.92 0.361 23(2) 5082.23 0.515 24(2) 5193.10 2.137 2(1) 1(1) 180.82 1.089 3(1) 1(1) 338.33 0.562 3(1) 2(1) 381.64 0.652 4(1) 1(1) 461.02 1.202 4(1) 2(1) 502.94 0.046 4(1) 3(1) 646.51 0.784 5(1) 1(1) 506.26 0.036 5(1) 2(1) 557.86 0.573 5(1) 3(1) 696.24 0.120 5(1) 4(1) 817.71 0.392 6(1) 1(1) 591.32 2.798 6(1) 2(1) 633.51 1.117 6(1) 3(1) 772.91 0.042 6(1) 4(1) 892.22 1.481 6(1) 5(1) 945.61 0.169 7(1) 1(1) 646.11 0.245 7(1) 2(1) 690.91 0.621 7(1) 3(1) 833.83 0.132 7(1) 4(1) 956.95 0.113 7(1) 5(1) 1007.37 1.375 7(1) 6(1) 1078.23 0.706 8(1) 1(1) 672.62 0.498 8(1) 2(1) 721.87 0.992 8(1) 3(1) 855.37 1.069 8(1) 4(1) 977.24 1.592 8(1) 5(1) 1029.63 0.634 8(1) 6(1) 1101.63 10.142 8(1) 7(1) 1166.40 1.724 9(1) 1(1) 799.74 0.211 9(1) 2(1) 843.62 0.859 9(1) 3(1) 984.80 3.114 9(1) 4(1) 1109.06 0.347 9(1) 5(1) 1159.46 5.006 9(1) 6(1) 1235.22 1.358 9(1) 7(1) 1294.86 13.841 9(1) 8(1) 1316.89 3.106 10(1) 1(1) 923.88 0.205 10(1) 2(1) 969.99 0.208 10(1) 3(1) 1107.53 0.096 10(1) 4(1) 1230.66 0.201 10(1) 5(1) 1280.51 2.152 10(1) 6(1) 1357.41 0.226 10(1) 7(1) 1418.93 0.067 10(1) 8(1) 1435.64 0.127 10(1) 9(1) 1568.47 0.349 11(1) 1(1) 940.06 0.531 11(1) 2(1) 991.96 17.875 11(1) 3(1) 1130.73 1.377 11(1) 4(1) 1251.24 0.184 11(1) 5(1) 1303.47 1.310 11(1) 6(1) 1377.31 0.235 11(1) 7(1) 1439.92 0.059 11(1) 8(1) 1446.05 0.038 11(1) 9(1) 1596.70 0.024 11(1) 10(1) 1707.83 0.104 12(1) 1(1) 1005.87 10.129 12(1) 2(1) 1055.10 0.027 12(1) 3(1) 1193.89 0.090 12(1) 4(1) 1314.39 12.750 12(1) 5(1) 1366.89 0.068 12(1) 6(1) 1443.16 0.288 12(1) 7(1) 1504.61 0.353 12(1) 8(1) 1526.03 0.201 12(1) 9(1) 1655.40 0.053 12(1) 10(1) 1776.28 3.975 12(1) 11(1) 1799.18 2.179 13(1) 1(1) 1058.60 0.059 13(1) 2(1) 1098.39 21.256 13(1) 3(1) 1245.30 0.591 13(1) 4(1) 1367.74 0.100 13(1) 5(1) 1418.83 0.135 13(1) 6(1) 1491.91 0.104 13(1) 7(1) 1555.57 0.511 13(1) 8(1) 1577.93 0.015 13(1) 9(1) 1707.77 2.702 13(1) 10(1) 1828.04 0.762 13(1) 11(1) 1846.82 0.081 13(1) 12(1) 1914.53 0.002 14(1) 1(1) 1088.31 0.155 14(1) 2(1) 1132.20 0.012 14(1) 3(1) 1273.55 0.429 14(1) 4(1) 1397.52 0.011 14(1) 5(1) 1447.94 0.021 14(1) 6(1) 1517.64 0.079 14(1) 7(1) 1584.61 0.351 14(1) 8(1) 1608.18 0.019 14(1) 9(1) 1735.92 6.248 14(1) 10(1) 1857.55 0.044 14(1) 11(1) 1879.44 0.027 14(1) 12(1) 1944.35 0.031 14(1) 13(1) 1990.64 0.053 15(1) 1(1) 1180.99 0.561 15(1) 2(1) 1225.12 1.107 15(1) 3(1) 1366.57 0.058 15(1) 4(1) 1489.63 0.025 15(1) 5(1) 1540.57 0.088 15(1) 6(1) 1619.07 0.074 15(1) 7(1) 1679.58 0.149 15(1) 8(1) 1699.20 0.078 15(1) 9(1) 1829.64 0.611 15(1) 10(1) 1950.14 0.089 15(1) 11(1) 1969.71 0.093 15(1) 12(1) 2035.78 0.025 15(1) 13(1) 2087.99 0.210 15(1) 14(1) 2112.99 2.947 16(1) 1(1) 1196.25 18.306 16(1) 2(1) 1243.74 1.020 16(1) 3(1) 1383.69 1.239 16(1) 4(1) 1505.94 0.013 16(1) 5(1) 1555.89 0.073 16(1) 6(1) 1633.80 0.321 16(1) 7(1) 1694.27 0.668 16(1) 8(1) 1715.86 0.251 16(1) 9(1) 1845.95 0.192 16(1) 10(1) 1964.72 0.813 16(1) 11(1) 1986.07 0.351 16(1) 12(1) 2051.17 0.147 16(1) 13(1) 2104.54 0.127 16(1) 14(1) 2132.46 6.447 16(1) 15(1) 2226.42 2.081 17(1) 1(1) 1284.84 0.410 17(1) 2(1) 1333.81 0.416 17(1) 3(1) 1470.66 0.207 17(1) 4(1) 1593.49 0.016 17(1) 5(1) 1644.01 0.093 17(1) 6(1) 1722.75 0.629 17(1) 7(1) 1782.26 1.695 17(1) 8(1) 1804.70 0.077 17(1) 9(1) 1934.02 0.125 17(1) 10(1) 2051.55 0.313 17(1) 11(1) 2073.96 0.331 17(1) 12(1) 2140.78 1.606 17(1) 13(1) 2190.07 0.031 17(1) 14(1) 2218.84 1.872 17(1) 15(1) 2312.91 0.472 17(1) 16(1) 2328.21 0.331 18(1) 1(1) 1397.82 0.696 18(1) 2(1) 1442.03 0.247 18(1) 3(1) 1581.85 0.741 18(1) 4(1) 1706.95 0.057 18(1) 5(1) 1755.40 62.903 18(1) 6(1) 1833.61 0.186 18(1) 7(1) 1896.92 0.147 18(1) 8(1) 1917.50 0.113 18(1) 9(1) 2045.71 1.096 18(1) 10(1) 2169.41 6.142 18(1) 11(1) 2188.65 0.744 18(1) 12(1) 2258.17 0.208 18(1) 13(1) 2304.10 0.542 18(1) 14(1) 2333.14 0.330 18(1) 15(1) 2427.07 0.156 18(1) 16(1) 2440.09 2.471 18(1) 17(1) 2531.88 1.030 19(1) 1(1) 1841.02 0.179 19(1) 2(1) 1888.48 0.367 19(1) 3(1) 2027.90 0.273 19(1) 4(1) 2150.93 0.337 19(1) 5(1) 2201.55 0.122 19(1) 6(1) 2276.79 0.013 19(1) 7(1) 2335.82 0.058 19(1) 8(1) 2361.64 0.017 19(1) 9(1) 2491.51 0.181 19(1) 10(1) 2612.08 0.315 19(1) 11(1) 2633.37 0.030 19(1) 12(1) 2694.36 0.132 19(1) 13(1) 2750.41 0.859 19(1) 14(1) 2778.48 0.721 19(1) 15(1) 2871.83 0.146 19(1) 16(1) 2889.29 0.027 19(1) 17(1) 2975.94 0.020 19(1) 18(1) 3089.00 0.017 20(1) 1(1) 2178.75 0.401 20(1) 2(1) 2231.10 0.056 20(1) 3(1) 2363.12 0.030 20(1) 4(1) 2485.25 0.020 20(1) 5(1) 2535.81 0.019 20(1) 6(1) 2611.37 0.041 20(1) 7(1) 2675.49 0.008 20(1) 8(1) 2690.55 0.150 20(1) 9(1) 2825.76 0.030 20(1) 10(1) 2936.76 0.063 20(1) 11(1) 2969.25 0.133 20(1) 12(1) 3025.57 0.041 20(1) 13(1) 3085.08 0.040 20(1) 14(1) 3115.18 0.016 20(1) 15(1) 3188.68 0.279 20(1) 16(1) 3218.69 0.093 20(1) 17(1) 3311.75 0.130 20(1) 18(1) 3416.42 0.410 20(1) 19(1) 3867.52 0.057 21(1) 1(1) 2269.08 0.133 21(1) 2(1) 2315.87 0.084 21(1) 3(1) 2460.17 0.246 21(1) 4(1) 2582.05 0.042 21(1) 5(1) 2634.47 0.005 21(1) 6(1) 2708.98 0.049 21(1) 7(1) 2769.22 0.009 21(1) 8(1) 2791.20 0.018 21(1) 9(1) 2923.43 0.011 21(1) 10(1) 3042.65 0.011 21(1) 11(1) 3067.12 0.018 21(1) 12(1) 3127.37 0.075 21(1) 13(1) 3180.46 0.008 21(1) 14(1) 3208.42 0.009 21(1) 15(1) 3304.30 0.263 21(1) 16(1) 3313.43 0.034 21(1) 17(1) 3410.34 0.008 21(1) 18(1) 3525.96 0.244 21(1) 19(1) 3963.73 0.013 21(1) 20(1) 4280.42 0.210 22(1) 1(1) 2527.72 0.160 22(1) 2(1) 2575.67 0.954 22(1) 3(1) 2714.40 0.078 22(1) 4(1) 2837.57 0.001 22(1) 5(1) 2887.95 0.022 22(1) 6(1) 2965.14 0.007 22(1) 7(1) 3025.80 0.010 22(1) 8(1) 3054.62 0.254 22(1) 9(1) 3177.57 0.007 22(1) 10(1) 3297.12 0.002 22(1) 11(1) 3322.37 0.154 22(1) 12(1) 3384.93 0.002 22(1) 13(1) 3435.56 0.040 22(1) 14(1) 3464.35 0.030 22(1) 15(1) 3557.24 0.010 22(1) 16(1) 3572.88 0.029 22(1) 17(1) 3645.31 0.097 22(1) 18(1) 3773.58 0.003 22(1) 19(1) 4219.45 0.023 22(1) 20(1) 4554.79 0.039 22(1) 21(1) 4651.84 0.007 23(1) 1(1) 2642.61 0.117 23(1) 2(1) 2683.62 0.275 23(1) 3(1) 2828.72 0.017 23(1) 4(1) 2952.01 0.003 23(1) 5(1) 3002.26 0.005 23(1) 6(1) 3079.44 0.031 23(1) 7(1) 3140.52 0.007 23(1) 8(1) 3170.04 0.432 23(1) 9(1) 3292.07 0.042 23(1) 10(1) 3411.90 0.096 23(1) 11(1) 3437.70 0.252 23(1) 12(1) 3499.34 0.007 23(1) 13(1) 3550.86 0.123 23(1) 14(1) 3579.44 0.109 23(1) 15(1) 3672.41 0.198 23(1) 16(1) 3686.29 0.195 23(1) 17(1) 3768.55 0.537 23(1) 18(1) 3889.95 0.011 23(1) 19(1) 4334.18 0.005 23(1) 20(1) 4669.53 0.032 23(1) 21(1) 4767.39 0.006 23(1) 22(1) 4942.35 1.000 24(1) 1(1) 2714.55 0.073 24(1) 2(1) 2762.10 0.002 24(1) 3(1) 2901.15 0.036 24(1) 4(1) 3019.91 0.312 24(1) 5(1) 3072.96 0.094 24(1) 6(1) 3150.35 0.103 24(1) 7(1) 3211.14 0.089 24(1) 8(1) 3234.58 0.002 24(1) 9(1) 3360.31 0.129 24(1) 10(1) 3484.98 0.008 24(1) 11(1) 3508.60 0.002 24(1) 12(1) 3571.66 0.001 24(1) 13(1) 3621.75 0.190 24(1) 14(1) 3650.54 0.242 24(1) 15(1) 3746.20 0.021 24(1) 16(1) 3761.78 0.036 24(1) 17(1) 3849.07 0.031 24(1) 18(1) 3961.49 0.147 24(1) 19(1) 4404.40 0.341 24(1) 20(1) 4740.79 0.012 24(1) 21(1) 4839.06 0.001 24(1) 22(1) 5092.74 0.000 24(1) 23(1) 5207.12 0.000 ------------- Glycine-d5 Vn ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 64.47 2(1) 173.25 3(1) 262.68 4(1) 384.36 5(1) 444.02 6(1) 508.71 7(1) 589.99 8(1) 597.77 9(1) 719.47 10(1) 824.97 11(1) 901.44 12(1) 922.04 13(1) 987.74 14(1) 1009.68 15(1) 1098.46 16(1) 1135.77 17(1) 1226.39 18(1) 1302.30 19(1) 1768.63 20(1) 2088.69 21(1) 2231.67 22(1) 2480.06 23(1) 2567.50 24(1) 2641.61 1(2) 127.54 2(2) 346.00 3(2) 525.74 4(2) 767.98 5(2) 897.26 6(2) 1017.63 7(2) 1172.50 8(2) 1166.99 9(2) 1437.71 10(2) 1648.46 11(2) 1786.02 12(2) 1840.81 13(2) 1968.51 14(2) 2016.79 15(2) 2203.10 16(2) 2276.44 17(2) 2402.60 18(2) 2602.33 19(2) 3516.15 20(2) 4121.70 21(2) 4414.15 22(2) 4876.57 23(2) 5083.93 24(2) 5197.10 2(1) 1(1) 237.36 3(1) 1(1) 326.16 3(1) 2(1) 435.59 4(1) 1(1) 460.12 4(1) 2(1) 557.23 4(1) 3(1) 646.84 5(1) 1(1) 517.73 5(1) 2(1) 626.23 5(1) 3(1) 712.23 5(1) 4(1) 832.92 6(1) 1(1) 571.81 6(1) 2(1) 682.30 6(1) 3(1) 770.93 6(1) 4(1) 892.23 6(1) 5(1) 956.13 7(1) 1(1) 656.26 7(1) 2(1) 760.22 7(1) 3(1) 853.85 7(1) 4(1) 974.74 7(1) 5(1) 1043.92 7(1) 6(1) 1099.06 8(1) 1(1) 662.50 8(1) 2(1) 771.86 8(1) 3(1) 860.74 8(1) 4(1) 982.74 8(1) 5(1) 1046.92 8(1) 6(1) 1105.78 8(1) 7(1) 1185.52 9(1) 1(1) 783.94 9(1) 2(1) 885.93 9(1) 3(1) 981.45 9(1) 4(1) 1104.98 9(1) 5(1) 1168.30 9(1) 6(1) 1226.14 9(1) 7(1) 1312.59 9(1) 8(1) 1315.02 10(1) 1(1) 888.95 10(1) 2(1) 1001.69 10(1) 3(1) 1088.71 10(1) 4(1) 1209.27 10(1) 5(1) 1274.77 10(1) 6(1) 1335.03 10(1) 7(1) 1414.78 10(1) 8(1) 1418.71 10(1) 9(1) 1542.66 11(1) 1(1) 959.68 11(1) 2(1) 1067.22 11(1) 3(1) 1156.76 11(1) 4(1) 1279.05 11(1) 5(1) 1343.84 11(1) 6(1) 1404.10 11(1) 7(1) 1482.96 11(1) 8(1) 1479.63 11(1) 9(1) 1612.36 11(1) 10(1) 1718.41 12(1) 1(1) 983.93 12(1) 2(1) 1095.12 12(1) 3(1) 1184.41 12(1) 4(1) 1304.87 12(1) 5(1) 1371.07 12(1) 6(1) 1430.20 12(1) 7(1) 1513.52 12(1) 8(1) 1516.25 12(1) 9(1) 1640.74 12(1) 10(1) 1746.18 12(1) 11(1) 1813.79 13(1) 1(1) 1051.27 13(1) 2(1) 1159.12 13(1) 3(1) 1249.31 13(1) 4(1) 1371.24 13(1) 5(1) 1435.13 13(1) 6(1) 1494.26 13(1) 7(1) 1574.99 13(1) 8(1) 1582.08 13(1) 9(1) 1703.93 13(1) 10(1) 1811.08 13(1) 11(1) 1879.05 13(1) 12(1) 1906.71 14(1) 1(1) 1074.05 14(1) 2(1) 1180.33 14(1) 3(1) 1272.07 14(1) 4(1) 1393.94 14(1) 5(1) 1458.40 14(1) 6(1) 1517.87 14(1) 7(1) 1596.41 14(1) 8(1) 1605.36 14(1) 9(1) 1727.20 14(1) 10(1) 1833.66 14(1) 11(1) 1900.58 14(1) 12(1) 1929.59 14(1) 13(1) 1990.49 15(1) 1(1) 1164.32 15(1) 2(1) 1272.57 15(1) 3(1) 1362.21 15(1) 4(1) 1483.98 15(1) 5(1) 1550.11 15(1) 6(1) 1607.55 15(1) 7(1) 1687.27 15(1) 8(1) 1696.23 15(1) 9(1) 1818.23 15(1) 10(1) 1923.11 15(1) 11(1) 1989.81 15(1) 12(1) 2021.47 15(1) 13(1) 2084.85 15(1) 14(1) 2106.68 16(1) 1(1) 1199.73 16(1) 2(1) 1309.10 16(1) 3(1) 1397.63 16(1) 4(1) 1518.99 16(1) 5(1) 1584.68 16(1) 6(1) 1643.68 16(1) 7(1) 1724.98 16(1) 8(1) 1731.84 16(1) 9(1) 1853.53 16(1) 10(1) 1957.41 16(1) 11(1) 2027.15 16(1) 12(1) 2050.87 16(1) 13(1) 2121.24 16(1) 14(1) 2143.34 16(1) 15(1) 2234.20 17(1) 1(1) 1278.61 17(1) 2(1) 1389.86 17(1) 3(1) 1476.63 17(1) 4(1) 1598.09 17(1) 5(1) 1663.88 17(1) 6(1) 1722.25 17(1) 7(1) 1804.24 17(1) 8(1) 1810.90 17(1) 9(1) 1931.58 17(1) 10(1) 2036.67 17(1) 11(1) 2104.64 17(1) 12(1) 2133.28 17(1) 13(1) 2198.56 17(1) 14(1) 2218.72 17(1) 15(1) 2311.96 17(1) 16(1) 2346.87 18(1) 1(1) 1370.75 18(1) 2(1) 1479.52 18(1) 3(1) 1568.00 18(1) 4(1) 1688.67 18(1) 5(1) 1754.20 18(1) 6(1) 1813.14 18(1) 7(1) 1895.06 18(1) 8(1) 1903.10 18(1) 9(1) 2023.61 18(1) 10(1) 2126.79 18(1) 11(1) 2196.92 18(1) 12(1) 2224.05 18(1) 13(1) 2289.69 18(1) 14(1) 2314.28 18(1) 15(1) 2405.18 18(1) 16(1) 2437.23 18(1) 17(1) 2519.03 19(1) 1(1) 1833.21 19(1) 2(1) 1940.64 19(1) 3(1) 2030.62 19(1) 4(1) 2153.03 19(1) 5(1) 2218.74 19(1) 6(1) 2273.86 19(1) 7(1) 2356.14 19(1) 8(1) 2365.70 19(1) 9(1) 2488.35 19(1) 10(1) 2592.17 19(1) 11(1) 2659.20 19(1) 12(1) 2689.55 19(1) 13(1) 2753.47 19(1) 14(1) 2777.59 19(1) 15(1) 2867.60 19(1) 16(1) 2903.61 19(1) 17(1) 2982.80 19(1) 18(1) 3073.55 20(1) 1(1) 2157.59 20(1) 2(1) 2269.24 20(1) 3(1) 2355.21 20(1) 4(1) 2475.52 20(1) 5(1) 2541.99 20(1) 6(1) 2600.28 20(1) 7(1) 2681.71 20(1) 8(1) 2686.35 20(1) 9(1) 2812.02 20(1) 10(1) 2916.38 20(1) 11(1) 2985.50 20(1) 12(1) 3007.05 20(1) 13(1) 3076.80 20(1) 14(1) 3100.85 20(1) 15(1) 3166.93 20(1) 16(1) 3223.30 20(1) 17(1) 3308.31 20(1) 18(1) 3395.97 20(1) 19(1) 3860.57 21(1) 1(1) 2299.36 21(1) 2(1) 2409.24 21(1) 3(1) 2500.65 21(1) 4(1) 2621.83 21(1) 5(1) 2688.82 21(1) 6(1) 2745.88 21(1) 7(1) 2823.33 21(1) 8(1) 2834.06 21(1) 9(1) 2956.06 21(1) 10(1) 3057.39 21(1) 11(1) 3132.23 21(1) 12(1) 3162.88 21(1) 13(1) 3221.00 21(1) 14(1) 3244.20 21(1) 15(1) 3332.83 21(1) 16(1) 3369.08 21(1) 17(1) 3452.50 21(1) 18(1) 3548.36 21(1) 19(1) 4005.51 21(1) 20(1) 4317.02 22(1) 1(1) 2522.56 22(1) 2(1) 2632.87 22(1) 3(1) 2720.65 22(1) 4(1) 2842.79 22(1) 5(1) 2908.46 22(1) 6(1) 2967.07 22(1) 7(1) 3048.64 22(1) 8(1) 3062.05 22(1) 9(1) 3177.09 22(1) 10(1) 3282.40 22(1) 11(1) 3353.66 22(1) 12(1) 3380.11 22(1) 13(1) 3444.04 22(1) 14(1) 3466.80 22(1) 15(1) 3557.00 22(1) 16(1) 3592.04 22(1) 17(1) 3657.97 22(1) 18(1) 3764.40 22(1) 19(1) 4226.97 22(1) 20(1) 4551.76 22(1) 21(1) 4695.42 23(1) 1(1) 2631.73 23(1) 2(1) 2741.77 23(1) 3(1) 2829.86 23(1) 4(1) 2951.99 23(1) 5(1) 3017.62 23(1) 6(1) 3076.20 23(1) 7(1) 3157.81 23(1) 8(1) 3171.47 23(1) 9(1) 3286.69 23(1) 10(1) 3392.30 23(1) 11(1) 3463.11 23(1) 12(1) 3489.24 23(1) 13(1) 3553.45 23(1) 14(1) 3576.64 23(1) 15(1) 3666.34 23(1) 16(1) 3700.15 23(1) 17(1) 3773.83 23(1) 18(1) 3874.10 23(1) 19(1) 4336.03 23(1) 20(1) 4661.33 23(1) 21(1) 4804.63 23(1) 22(1) 4947.82 24(1) 1(1) 2707.11 24(1) 2(1) 2814.65 24(1) 3(1) 2904.00 24(1) 4(1) 3023.75 24(1) 5(1) 3090.47 24(1) 6(1) 3147.88 24(1) 7(1) 3230.02 24(1) 8(1) 3239.44 24(1) 9(1) 3357.22 24(1) 10(1) 3466.32 24(1) 11(1) 3535.78 24(1) 12(1) 3562.88 24(1) 13(1) 3625.34 24(1) 14(1) 3649.55 24(1) 15(1) 3741.06 24(1) 16(1) 3777.46 24(1) 17(1) 3856.01 24(1) 18(1) 3945.86 24(1) 19(1) 4407.27 24(1) 20(1) 4733.99 24(1) 21(1) 4878.71 24(1) 22(1) 5099.89 24(1) 23(1) 5209.00 ------------- Glycine-d5 VIp ------------- CC/DFT IR CC/DFT Mode(Quanta) E(anharm) I(anharm) 1(1) 80.50 2.659 2(1) 153.15 29.774 3(1) 240.06 23.312 4(1) 337.69 48.272 5(1) 416.94 1.863 6(1) 462.83 0.116 7(1) 595.15 12.774 8(1) 724.67 0.886 9(1) 705.38 68.220 10(1) 777.09 18.566 11(1) 917.63 2.782 12(1) 938.22 1.490 13(1) 968.30 1.573 14(1) 1045.62 48.728 15(1) 1048.63 0.015 16(1) 1121.42 60.493 17(1) 1208.88 150.551 18(1) 1267.40 44.146 19(1) 1798.03 217.139 20(1) 2140.22 11.158 21(1) 2221.97 5.481 22(1) 2444.73 3.677 23(1) 2551.75 6.478 24(1) 2668.60 29.769 1(2) 165.29 0.101 2(2) 304.24 0.288 3(2) 481.21 0.126 4(2) 661.78 0.139 5(2) 833.60 0.004 6(2) 933.74 0.206 7(2) 1188.94 10.919 8(2) 1450.17 0.024 9(2) 1396.48 0.029 10(2) 1553.58 2.265 11(2) 1846.62 2.125 12(2) 1876.12 3.380 13(2) 1934.42 0.018 14(2) 2069.63 0.089 15(2) 2093.57 0.374 16(2) 2244.09 1.051 17(2) 2401.88 0.300 18(2) 2532.36 0.679 19(2) 3574.69 3.874 20(2) 4209.98 0.134 21(2) 4376.36 0.253 22(2) 4859.76 0.438 23(2) 5052.75 0.478 24(2) 5249.75 1.953 2(1) 1(1) 244.51 3.127 3(1) 1(1) 323.73 0.050 3(1) 2(1) 398.73 0.060 4(1) 1(1) 418.16 0.847 4(1) 2(1) 490.77 0.025 4(1) 3(1) 577.59 0.004 5(1) 1(1) 498.85 0.013 5(1) 2(1) 571.97 0.040 5(1) 3(1) 657.29 0.118 5(1) 4(1) 752.70 0.000 6(1) 1(1) 540.28 0.211 6(1) 2(1) 617.30 2.077 6(1) 3(1) 701.27 0.085 6(1) 4(1) 797.11 0.231 6(1) 5(1) 875.59 0.018 7(1) 1(1) 678.47 0.035 7(1) 2(1) 750.69 0.358 7(1) 3(1) 835.68 0.631 7(1) 4(1) 933.42 0.221 7(1) 5(1) 1011.94 0.012 7(1) 6(1) 1058.67 0.002 8(1) 1(1) 807.78 0.016 8(1) 2(1) 880.39 0.029 8(1) 3(1) 967.06 0.008 8(1) 4(1) 1061.69 1.256 8(1) 5(1) 1141.91 0.003 8(1) 6(1) 1190.08 3.268 8(1) 7(1) 1319.45 0.054 9(1) 1(1) 787.46 0.010 9(1) 2(1) 858.08 0.578 9(1) 3(1) 942.33 0.134 9(1) 4(1) 1044.61 0.001 9(1) 5(1) 1121.99 13.576 9(1) 6(1) 1167.27 0.021 9(1) 7(1) 1297.26 2.816 9(1) 8(1) 1427.57 0.058 10(1) 1(1) 859.55 0.032 10(1) 2(1) 931.67 0.228 10(1) 3(1) 1018.21 0.646 10(1) 4(1) 1122.32 0.007 10(1) 5(1) 1193.80 8.463 10(1) 6(1) 1240.62 0.000 10(1) 7(1) 1372.47 1.633 10(1) 8(1) 1501.97 0.001 10(1) 9(1) 1478.14 0.518 11(1) 1(1) 1006.00 0.007 11(1) 2(1) 1081.10 0.016 11(1) 3(1) 1165.20 0.002 11(1) 4(1) 1263.00 0.019 11(1) 5(1) 1341.68 0.217 11(1) 6(1) 1387.18 0.008 11(1) 7(1) 1520.11 0.517 11(1) 8(1) 1649.16 0.002 11(1) 9(1) 1629.07 0.505 11(1) 10(1) 1699.50 4.567 12(1) 1(1) 1016.92 1.848 12(1) 2(1) 1090.94 4.543 12(1) 3(1) 1178.25 0.000 12(1) 4(1) 1277.17 19.702 12(1) 5(1) 1354.76 0.000 12(1) 6(1) 1399.84 0.703 12(1) 7(1) 1532.44 0.000 12(1) 8(1) 1661.55 0.637 12(1) 9(1) 1643.31 0.002 12(1) 10(1) 1714.40 0.004 12(1) 11(1) 1861.69 0.001 13(1) 1(1) 1046.26 0.032 13(1) 2(1) 1125.30 0.001 13(1) 3(1) 1208.36 0.185 13(1) 4(1) 1305.32 0.012 13(1) 5(1) 1385.32 0.008 13(1) 6(1) 1432.03 0.003 13(1) 7(1) 1563.00 0.062 13(1) 8(1) 1693.68 0.014 13(1) 9(1) 1672.66 0.218 13(1) 10(1) 1744.91 0.152 13(1) 11(1) 1893.22 0.115 13(1) 12(1) 1905.12 0.000 14(1) 1(1) 1127.88 0.041 14(1) 2(1) 1200.62 0.039 14(1) 3(1) 1285.91 0.039 14(1) 4(1) 1382.62 0.000 14(1) 5(1) 1461.35 0.009 14(1) 6(1) 1506.74 0.070 14(1) 7(1) 1638.81 0.140 14(1) 8(1) 1769.53 0.039 14(1) 9(1) 1747.52 2.737 14(1) 10(1) 1821.65 0.870 14(1) 11(1) 1969.54 0.439 14(1) 12(1) 1978.89 0.001 14(1) 13(1) 2012.69 0.341 15(1) 1(1) 1130.80 1.461 15(1) 2(1) 1193.62 2.856 15(1) 3(1) 1288.67 0.002 15(1) 4(1) 1385.65 0.000 15(1) 5(1) 1465.57 0.006 15(1) 6(1) 1510.22 0.020 15(1) 7(1) 1642.98 0.007 15(1) 8(1) 1771.03 0.071 15(1) 9(1) 1750.76 0.015 15(1) 10(1) 1827.04 0.004 15(1) 11(1) 1971.79 0.000 15(1) 12(1) 1985.96 0.015 15(1) 13(1) 2016.24 0.007 15(1) 14(1) 2091.21 0.000 16(1) 1(1) 1201.56 0.086 16(1) 2(1) 1274.64 0.022 16(1) 3(1) 1361.08 0.275 16(1) 4(1) 1457.41 0.021 16(1) 5(1) 1536.59 0.200 16(1) 6(1) 1583.51 0.006 16(1) 7(1) 1715.81 0.272 16(1) 8(1) 1843.16 0.016 16(1) 9(1) 1824.98 1.168 16(1) 10(1) 1898.64 0.211 16(1) 11(1) 2044.52 0.482 16(1) 12(1) 2058.70 0.013 16(1) 13(1) 2082.49 0.744 16(1) 14(1) 2165.81 1.073 16(1) 15(1) 2160.03 0.178 17(1) 1(1) 1290.00 0.028 17(1) 2(1) 1363.10 0.217 17(1) 3(1) 1448.44 0.299 17(1) 4(1) 1544.11 0.007 17(1) 5(1) 1624.35 0.157 17(1) 6(1) 1671.28 0.004 17(1) 7(1) 1801.60 3.505 17(1) 8(1) 1932.34 0.102 17(1) 9(1) 1906.47 0.355 17(1) 10(1) 1985.83 0.605 17(1) 11(1) 2130.39 0.525 17(1) 12(1) 2145.36 0.014 17(1) 13(1) 2176.49 1.457 17(1) 14(1) 2252.63 0.326 17(1) 15(1) 2253.35 0.073 17(1) 16(1) 2326.10 0.140 18(1) 1(1) 1348.24 0.769 18(1) 2(1) 1422.05 0.006 18(1) 3(1) 1506.33 0.565 18(1) 4(1) 1602.31 0.001 18(1) 5(1) 1682.56 0.233 18(1) 6(1) 1729.80 0.051 18(1) 7(1) 1860.31 0.076 18(1) 8(1) 1988.95 0.008 18(1) 9(1) 1969.45 0.125 18(1) 10(1) 2041.52 1.350 18(1) 11(1) 2189.90 1.371 18(1) 12(1) 2186.72 0.015 18(1) 13(1) 2235.89 0.965 18(1) 14(1) 2312.26 1.801 18(1) 15(1) 2313.33 0.014 18(1) 16(1) 2384.67 2.734 18(1) 17(1) 2487.38 0.617 19(1) 1(1) 1877.81 0.227 19(1) 2(1) 1950.48 0.000 19(1) 3(1) 2037.61 0.256 19(1) 4(1) 2135.96 0.020 19(1) 5(1) 2214.85 0.044 19(1) 6(1) 2259.15 0.068 19(1) 7(1) 2389.36 0.083 19(1) 8(1) 2522.00 0.000 19(1) 9(1) 2503.41 0.037 19(1) 10(1) 2577.34 0.170 19(1) 11(1) 2719.92 0.682 19(1) 12(1) 2731.51 0.029 19(1) 13(1) 2766.11 0.007 19(1) 14(1) 2843.27 0.045 19(1) 15(1) 2846.53 0.001 19(1) 16(1) 2919.09 0.050 19(1) 17(1) 3005.72 0.066 19(1) 18(1) 3064.76 0.011 20(1) 1(1) 2200.52 0.029 20(1) 2(1) 2272.49 0.039 20(1) 3(1) 2360.26 0.015 20(1) 4(1) 2458.58 0.010 20(1) 5(1) 2537.41 0.030 20(1) 6(1) 2581.36 0.000 20(1) 7(1) 2714.98 0.027 20(1) 8(1) 2843.41 0.001 20(1) 9(1) 2824.92 0.027 20(1) 10(1) 2897.81 0.016 20(1) 11(1) 3045.88 0.003 20(1) 12(1) 3053.88 0.098 20(1) 13(1) 3084.06 0.008 20(1) 14(1) 3150.23 0.038 20(1) 15(1) 3168.62 0.016 20(1) 16(1) 3228.36 0.182 20(1) 17(1) 3328.42 0.071 20(1) 18(1) 3379.82 0.326 20(1) 19(1) 3917.45 0.008 21(1) 1(1) 2287.46 0.168 21(1) 2(1) 2357.18 0.227 21(1) 3(1) 2447.23 0.000 21(1) 4(1) 2545.19 0.039 21(1) 5(1) 2624.47 0.001 21(1) 6(1) 2667.86 0.044 21(1) 7(1) 2802.06 0.002 21(1) 8(1) 2931.49 0.008 21(1) 9(1) 2911.87 0.000 21(1) 10(1) 2984.14 0.003 21(1) 11(1) 3132.91 0.000 21(1) 12(1) 3141.65 0.092 21(1) 13(1) 3169.77 0.007 21(1) 14(1) 3245.61 0.023 21(1) 15(1) 3257.55 0.022 21(1) 16(1) 3332.88 0.077 21(1) 17(1) 3416.23 0.088 21(1) 18(1) 3475.05 0.142 21(1) 19(1) 4003.96 0.008 21(1) 20(1) 4262.97 0.260 22(1) 1(1) 2528.40 0.006 22(1) 2(1) 2601.88 0.007 22(1) 3(1) 2690.33 0.006 22(1) 4(1) 2787.74 0.002 22(1) 5(1) 2866.82 0.004 22(1) 6(1) 2913.08 0.006 22(1) 7(1) 3045.79 0.020 22(1) 8(1) 3172.62 0.009 22(1) 9(1) 3160.24 0.160 22(1) 10(1) 3229.24 0.021 22(1) 11(1) 3375.52 0.002 22(1) 12(1) 3387.88 0.000 22(1) 13(1) 3416.89 0.127 22(1) 14(1) 3495.55 0.033 22(1) 15(1) 3496.20 0.045 22(1) 16(1) 3568.89 0.023 22(1) 17(1) 3647.88 0.009 22(1) 18(1) 3708.65 0.013 22(1) 19(1) 4247.93 0.019 22(1) 20(1) 4569.79 0.002 22(1) 21(1) 4656.66 0.003 23(1) 1(1) 2630.59 0.176 23(1) 2(1) 2703.98 0.342 23(1) 3(1) 2792.18 0.005 23(1) 4(1) 2889.59 0.001 23(1) 5(1) 2968.61 0.003 23(1) 6(1) 3014.96 0.000 23(1) 7(1) 3147.27 0.031 23(1) 8(1) 3275.32 0.021 23(1) 9(1) 3262.05 0.269 23(1) 10(1) 3331.23 0.046 23(1) 11(1) 3477.37 0.009 23(1) 12(1) 3489.63 0.003 23(1) 13(1) 3519.16 0.052 23(1) 14(1) 3597.48 0.075 23(1) 15(1) 3600.37 0.322 23(1) 16(1) 3670.03 0.168 23(1) 17(1) 3754.36 0.340 23(1) 18(1) 3818.04 0.087 23(1) 19(1) 4349.48 0.011 23(1) 20(1) 4671.73 0.001 23(1) 21(1) 4758.39 0.009 23(1) 22(1) 4923.31 1.052 24(1) 1(1) 2749.69 0.046 24(1) 2(1) 2821.77 0.001 24(1) 3(1) 2908.59 0.020 24(1) 4(1) 2997.48 0.168 24(1) 5(1) 3084.66 0.056 24(1) 6(1) 3130.81 0.019 24(1) 7(1) 3263.20 0.023 24(1) 8(1) 3393.27 0.002 24(1) 9(1) 3373.43 0.039 24(1) 10(1) 3445.82 0.064 24(1) 11(1) 3586.70 0.493 24(1) 12(1) 3606.59 0.003 24(1) 13(1) 3637.00 0.018 24(1) 14(1) 3714.50 0.049 24(1) 15(1) 3717.25 0.000 24(1) 16(1) 3790.46 0.164 24(1) 17(1) 3878.78 0.146 24(1) 18(1) 3937.64 0.088 24(1) 19(1) 4464.44 0.066 24(1) 20(1) 4788.67 0.003 24(1) 21(1) 4875.50 0.001 24(1) 22(1) 5118.58 0.000 24(1) 23(1) 5220.38 0.000