NIST 08031215023D 1 1.00000 -1182.28790 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 6.3303 1.8482 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 0.5599 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 2.1974 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5606 3.0595 -0.9890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 -0.4039 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3801 -0.0741 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -1.6831 0.2742 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0163 1.2235 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8852 -2.8146 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -4.3326 0.9759 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7758 0.2963 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7004 3.2085 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 -0.8321 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9642 1.4836 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 5 7 1 0 7 9 2 0 9 10 2 0 1 2 1 0 2 5 2 0 5 6 1 0 6 8 2 0 8 3 1 0 1 3 2 0 2 11 1 0 3 12 1 0 6 13 1 0 8 14 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 > 2392-68-9 > B3LYP/6-31G* > 2.3897 debye > -1182.28789882 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 45.2070 3.2010 50.9182 0.0136 189.6154 0.0001 220.1970 3.7253 245.0404 0.0360 374.5006 2.3067 411.4042 2.2354 429.2420 6.4025 442.7160 2.7174 448.5751 1.5987 520.9062 47.6551 569.1796 0.3899 685.8057 4.6143 686.3622 8.4133 761.7771 126.6755 791.2324 38.3836 888.1768 15.3147 903.7288 3.1137 977.0467 0.2738 984.9646 11.1731 1014.9379 1.7086 1102.8503 30.9538 1124.4577 2.7519 1199.7914 0.3183 1286.5889 12.2643 1310.7777 3.1118 1354.5498 2.9885 1468.8069 11.2146 1520.7368 57.7609 1620.1937 60.1208 1644.0907 143.4432 2165.5381 1740.7017 3203.6955 6.4801 3223.7912 2.5176 3233.5507 2.0571 3243.0822 0.2721 > 2.78347 GHz 0.38660 GHz 0.33945 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$