NIST 08031215093D 1 1.00000 -1072.79680 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 19 17 0 0 0 0 0 0 0 0999 V2000 -0.5576 0.7835 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 1.0734 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.5091 -0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 2.8223 0.9062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 3.5738 -1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 5.1385 -1.6956 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 5.3619 2.0480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -0.2595 -0.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 0.9375 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 1.4136 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 0.8752 -1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 0.3714 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 2.5778 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5223 2.7426 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 2.1382 1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 3.1784 -2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3578 3.7985 -0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 5.5520 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 4.1527 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 3 4 1 0 1 2 1 0 3 5 1 0 5 6 1 0 2 3 1 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 7 19 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. > 2012-08-03 > 4145-99-7 > B3LYP/6-31G* > 6.9575 debye > -1072.79679588 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 37.8513 5.1891 56.7399 23.6375 97.0010 8.9933 100.2128 10.8485 132.3446 57.2232 202.9351 7.1032 261.7094 27.4364 279.3411 9.3018 329.3079 17.6458 364.3793 19.0672 382.1524 31.0388 447.4501 2.6988 558.8554 0.9742 727.3909 28.6137 777.8179 38.9659 796.9578 13.3672 823.7251 55.2646 929.1179 96.7579 959.4194 93.2412 989.0911 7.3746 1024.3584 60.7563 1036.0207 26.7713 1092.6996 34.1018 1111.1441 31.1058 1155.0034 552.4901 1172.6846 4.4425 1198.3631 31.4569 1278.8560 1603.7360 1291.7476 3.5315 1307.9695 10.4345 1351.2657 803.7656 1362.9531 85.4971 1406.7986 23.4090 1444.4746 119.5430 1449.6994 34.2530 1495.0847 4.9021 1516.8615 1.4938 1534.3661 10.4168 1537.9866 9.6507 1680.5648 35.3590 2650.9351 54.5143 3033.7770 27.5999 3050.6098 16.6605 3069.1193 19.4472 3071.8679 12.9043 3090.2520 14.5014 3113.1266 39.8484 3123.3595 11.4900 3128.0895 27.8115 3456.9435 3.2020 3539.5723 6.9996 > 1.75669 GHz 0.85699 GHz 0.61699 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$