NIST 07171405273D 1 1.00000 -685.78752 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 15 0 0 0 0 0 0 0 0999 V2000 6.3142 1.7553 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7959 0.4743 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9323 1.9946 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9168 -0.6030 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5404 -0.3695 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 -2.2688 0.0628 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0522 0.9091 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4442 3.2862 -0.9102 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0117 2.5817 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 0.3060 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8466 -1.1978 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5646 -2.2620 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 1.0734 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 3.9296 -1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5183 3.3424 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 4 6 1 0 1 2 1 0 2 4 2 0 4 5 1 0 5 7 2 0 7 3 1 0 1 3 2 0 1 9 1 0 2 10 1 0 5 11 1 0 6 12 1 0 7 13 1 0 8 14 1 0 8 15 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. > 2014-07-17 > 1193-02-8 > B3LYP/6-31G* > 3.1895 debye > -685.787515426 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 117.7177 2.7224 130.6461 21.7282 252.3405 0.8215 298.4176 1.5860 317.5764 20.2196 376.3285 1.0888 405.0112 0.0042 426.2029 0.0002 509.7609 67.3827 595.6341 340.3075 650.7741 12.9377 653.0841 0.0126 712.6038 3.9775 823.6487 2.3112 824.6265 57.9823 844.7479 12.0726 928.2449 15.1286 953.9964 0.0029 961.5575 8.7278 1027.0677 4.2530 1093.2376 1.4792 1118.8895 1.4873 1161.0213 4.7982 1214.4345 17.9874 1325.6138 77.1941 1327.6496 3.8446 1365.9103 1.6810 1472.5084 2.4480 1547.8575 76.4878 1624.9630 2.1796 1660.1028 50.8335 1695.9804 121.0580 2637.6082 41.7642 3177.1149 14.4412 3177.6123 21.0059 3209.9612 15.3324 3211.8701 0.0692 3555.3714 19.1138 3654.5231 10.2471 > 5.50310 GHz 0.96557 GHz 0.82670 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$