NIST 06191421053D 1 1.00000 -1710.68854 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 13 0 0 0 0 0 0 0 0999 V2000 1.0666 1.4931 0.3633 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 -0.2207 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.1401 -1.2251 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 -1.4898 -0.3501 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6979 0.2282 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 1.1387 1.2358 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1695 0.1239 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7225 -0.1213 -0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6403 -0.7815 1.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 0.7801 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 -0.4303 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 1.1248 0.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 -0.3926 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 5 7 1 0 5 4 1 0 4 3 1 0 3 2 1 0 2 1 1 0 1 6 1 0 5 6 1 0 2 8 1 0 2 9 1 0 5 10 1 0 7 11 1 0 7 12 1 0 7 13 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. > 2014-06-19 > R587256 > B3LYP/6-31G* > 0.4941 debye > -1710.68854150 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 114.1182 1.7988 138.4518 3.2670 200.5000 0.1704 229.0346 0.1008 247.7203 1.4385 278.3474 0.2997 289.8574 0.0330 352.6567 0.1226 391.2414 1.5849 491.2673 0.0109 513.8859 0.6021 619.5912 0.4261 634.7366 1.3515 657.4570 24.5696 691.3773 9.9020 845.7849 11.8923 983.3534 3.1293 1080.9266 6.9774 1084.3213 10.7731 1161.5158 4.1468 1225.0050 7.8949 1239.9334 41.9966 1285.7297 3.7933 1432.4061 8.7010 1435.4621 4.3935 1516.7143 10.3108 1523.7439 2.9828 3059.9864 10.4919 3084.2622 3.4384 3115.3023 0.3919 3135.7277 6.2132 3136.8477 10.2247 3158.8472 1.0824 > 1.52701 GHz 1.34460 GHz 0.77084 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$