NIST 08101209283D 1 1.00000 -667.52965 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 -4.9274 0.5529 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7559 -0.4615 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1061 -0.6703 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 -1.4273 -0.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3761 0.2706 0.5337 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2764 -1.8440 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0261 -2.2529 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5782 1.2875 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 0.0907 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 1.0749 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8186 0.9682 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2129 -2.3010 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6349 -3.0680 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 3 5 1 0 2 3 2 0 3 6 1 0 6 7 2 0 7 4 1 0 2 4 1 0 1 8 1 0 1 9 1 0 1 10 1 0 5 11 1 0 6 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. > 2012-08-10 > 28588-74-1 > B3LYP/6-31G* > 1.2004 debye > -667.529651935 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 99.4732 4.1170 189.2839 18.3033 200.5887 3.2471 216.1556 0.2295 256.1161 4.5126 380.3830 1.6292 478.7014 5.3808 618.2619 3.5072 646.1720 3.8200 680.8749 2.7159 737.0429 33.5028 848.5631 4.1780 905.8524 9.0376 952.2288 15.6537 966.1698 14.5042 1047.1453 2.4670 1081.6456 1.9525 1125.7238 30.8846 1169.1116 13.6563 1221.3642 5.0692 1259.6945 24.4153 1413.9833 0.0157 1444.4853 2.1230 1507.6290 6.0574 1512.2393 6.5512 1566.0313 18.1159 1636.2169 14.0239 2637.9823 34.1732 3049.1164 26.0261 3099.1147 14.6931 3155.2481 4.4032 3275.7535 0.7011 3304.1093 2.1927 > 3.50571 GHz 1.95076 GHz 1.27366 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$