NIST 08041404173D 1 1.00000 -1778.20139 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 45 44 0 0 0 0 0 0 0 0999 V2000 0.4164 0.9717 0.1991 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 0.2600 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -1.2310 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1278 -1.9551 -1.2397 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 -3.9745 -0.6807 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 -4.2303 1.0644 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 1.1180 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1052 1.9162 1.9543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7779 0.5092 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8256 1.6177 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9795 -4.4930 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 -3.1934 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -3.4692 -0.2419 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0166 -2.3396 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4942 -2.7335 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2289 -4.0183 -1.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8651 -5.4108 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 0.3381 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 0.7825 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -1.3471 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1205 -1.7950 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 1.6517 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 0.1415 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 2.1107 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0199 1.3834 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 2.8768 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 0.1512 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 -0.3537 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 1.2401 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 1.9906 1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 2.4628 -0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9266 -5.1501 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -5.0432 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7516 -2.5928 1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 -2.6058 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7755 -1.9396 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8497 -1.5144 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1169 -1.8672 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8129 -3.0914 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6883 -3.5267 0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2306 -4.0641 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8087 -3.3287 -2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9266 -5.7784 -2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8759 -5.3960 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2755 -6.1258 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 4 5 1 0 9 10 1 0 2 3 1 0 6 11 1 0 5 6 1 0 11 12 1 0 1 2 1 0 12 13 1 0 1 7 1 0 13 14 1 0 3 4 1 0 14 15 1 0 7 8 1 0 13 16 1 0 16 17 1 0 2 18 1 0 2 19 1 0 3 20 1 0 3 21 1 0 7 22 1 0 7 23 1 0 8 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 14 36 1 0 14 37 1 0 15 38 1 0 15 39 1 0 15 40 1 0 16 41 1 0 16 42 1 0 17 43 1 0 17 44 1 0 17 45 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-08-04 > R334740 > B3LYP/6-31G* > 1.4662 debye > -1778.20138827 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 9.6756 0.1448 17.8219 0.1229 20.9581 0.0898 32.2480 0.1498 38.7692 0.1257 54.4685 0.2278 61.1901 0.0670 66.0103 0.1963 82.5637 0.3922 86.1175 0.4337 115.4876 1.1088 133.1349 0.1541 143.3759 0.3394 152.7952 0.5984 173.1605 2.0340 197.9564 0.4784 213.7245 1.0878 226.2422 0.6795 229.1241 0.3281 250.0648 0.2404 268.9934 0.2204 284.7624 0.9760 290.7929 1.5545 301.0709 0.1833 306.3627 2.4106 334.6702 2.2298 338.6708 1.3980 403.2173 0.9165 413.3511 5.8513 445.3349 16.1345 453.1760 14.2776 469.9104 2.0925 473.7147 3.4625 529.8625 0.5798 532.8883 7.0733 710.5806 7.0109 743.8314 8.3899 764.9551 4.1201 772.1325 2.9684 778.5577 3.0228 782.3529 10.5316 792.7263 4.6886 816.4994 3.0651 822.7792 1.9685 825.4714 1.0194 929.7825 1.3431 934.2760 2.3451 995.3615 32.5890 1007.6215 3.7010 1008.0508 3.9861 1029.8694 2.3447 1037.0194 4.3258 1055.2656 1.7105 1088.3162 63.6183 1088.9344 14.9644 1092.3852 40.1498 1097.8841 12.8162 1114.9898 2.8754 1117.6660 27.7337 1135.1818 24.9455 1150.3821 14.3448 1176.6732 18.8554 1176.8067 13.8616 1244.2090 25.9964 1250.5350 37.3897 1255.1183 5.4760 1267.3213 6.7387 1275.6177 5.3031 1295.0619 21.3007 1324.9913 10.7868 1333.7719 2.3263 1345.4947 22.6345 1356.1074 14.9727 1368.4123 0.2048 1387.8259 13.5903 1400.8447 36.6010 1407.1784 11.0037 1407.4053 17.6094 1417.6543 8.4940 1429.6535 0.2463 1431.8166 1.9547 1440.6599 11.0648 1443.4327 18.5396 1447.4283 16.5408 1455.4598 16.3378 1487.8976 3.0384 1506.0971 14.5945 1513.0534 1.4717 1514.4952 9.5142 1518.2696 0.9582 1520.9580 2.4093 1521.0293 2.5750 1523.3288 3.7800 1526.8396 2.6799 1527.7118 1.7150 1531.6802 4.4251 1537.4990 3.1983 1541.0524 12.7340 1541.3828 5.6302 1547.3782 7.2403 1552.3447 1.7967 2923.1201 69.3566 2935.4488 34.3491 2945.0563 88.9573 2968.0549 47.9900 3009.4813 39.0995 3049.0188 27.7444 3050.9522 33.1722 3053.3758 29.4788 3054.0141 13.8253 3055.2788 23.1305 3058.7505 16.9867 3070.3092 10.6158 3072.4200 17.0677 3074.8682 14.4730 3083.9156 23.2172 3088.7186 17.9025 3090.4687 19.5283 3101.5652 14.8995 3115.9412 42.9148 3119.3010 43.9069 3120.1035 29.1186 3122.7632 54.7545 3129.0565 28.1851 3130.2780 31.7798 3132.0781 33.6354 3133.3259 36.3917 3135.2986 12.3197 3142.3482 17.3898 > 0.56756 GHz 0.10984 GHz 0.10119 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$