NIST 06201418283D 1 1.00000 -592.53744 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 13 12 0 0 1 0 0 0 0 0999 V2000 -0.8244 -1.3042 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1808 -0.2678 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4900 1.0878 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2817 -0.1332 0.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6447 2.3410 -1.3633 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -1.4816 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3158 -2.2530 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2982 -0.9683 1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -0.6201 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 0.9746 -1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 1.4754 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 0.0718 1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6691 2.0638 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 6 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 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. > 2014-06-20 > 1068-47-9 > B3LYP/6-31G* > 2.8171 debye > -592.537442751 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 124.3167 1.7906 206.6297 1.9413 247.6541 0.4251 285.7133 13.6178 337.3263 0.4125 372.5751 111.7558 454.7148 10.9147 475.3406 31.3428 715.7601 9.2814 800.0329 2.9541 862.7529 8.0518 949.2310 4.9357 970.3535 3.0105 1062.5219 49.4748 1095.5596 10.3411 1151.2125 62.6936 1200.6794 23.4474 1295.6122 15.2903 1340.1175 9.4507 1383.8899 2.2283 1432.7012 8.5670 1442.7506 38.5668 1500.8793 2.3103 1522.4481 5.7762 1525.8368 5.7300 2686.1851 6.0088 3039.0575 8.9177 3049.7777 33.2849 3088.5979 8.5770 3108.3490 16.2220 3121.4199 35.6635 3135.3520 20.7610 3714.7132 9.2220 > 8.05266 GHz 2.14126 GHz 1.80613 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$