NIST 08101209293D 1 1.00000 -1008.97437 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 51.8891 30.0121 0.0066 N 0 0 0 0 0 0 0 0 0 0 0 0 50.7115 29.3435 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 49.2817 30.4281 -0.0952 S 0 0 0 0 0 0 0 0 0 0 0 0 50.5910 27.6843 0.2166 S 0 0 0 0 0 0 0 0 0 0 0 0 53.1386 29.2537 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 51.9519 31.4682 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 47.8956 29.2550 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 53.2145 28.5242 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 53.9757 29.9517 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 53.1773 28.7035 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4450 31.9733 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 52.9970 31.7776 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 51.4874 31.7917 -1.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 46.9955 29.8718 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 47.9413 28.5405 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 47.9051 28.7192 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 1 6 1 0 2 3 1 0 2 4 2 0 3 7 1 0 5 8 1 0 5 9 1 0 5 10 1 0 6 11 1 0 6 12 1 0 6 13 1 0 7 14 1 0 7 15 1 0 7 16 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. > 2012-08-10 > 3735-92-0 > B3LYP/6-31G* > 3.3775 debye > -1008.97437133 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 69.4430 0.0572 79.1141 0.2526 86.5743 6.1724 143.0706 0.0320 171.0515 0.0124 218.2069 4.0660 241.8175 2.4205 275.7820 3.8287 336.8635 0.0835 414.6988 12.7163 457.2026 4.9756 570.9499 1.1088 593.0158 5.9148 727.3866 1.2605 881.9146 10.0488 996.5195 70.0131 998.9087 3.1304 1017.9965 57.5198 1078.6919 25.8016 1138.2456 0.0004 1154.3132 0.0527 1188.4922 30.9554 1307.9693 66.8864 1384.4918 16.6095 1405.2804 225.6976 1466.6088 0.3784 1481.4543 9.6147 1495.4384 2.3161 1496.9613 22.5281 1516.2149 13.7717 1518.0271 1.2981 1528.5359 2.3567 1555.6092 118.8571 3049.3987 23.5241 3067.4684 26.1619 3077.3320 14.6752 3105.0064 13.8446 3129.0411 13.0488 3158.8812 4.5928 3168.2813 4.2085 3174.7522 29.2642 3187.5661 1.8303 > 2.39927 GHz 1.52282 GHz 0.94823 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$