NIST 07021515223D 1 1.00000 -706.83904 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 16 0 0 0 0 0 0 0 0999 V2000 -5.3272 -2.1290 -0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6061 -0.8004 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7257 -0.4386 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1638 -1.6011 -1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2767 -2.5869 -1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 0.0729 1.1764 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 0.3310 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0226 1.0694 1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1747 0.5444 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0191 -1.6884 -2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1816 -3.6219 -1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 -0.6488 -0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3212 0.9038 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 1.2265 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 2.0501 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7582 0.4977 1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 1 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 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. > 2015-07-02 > R155983 > B3LYP/6-31G* > 1.7815 debye > -706.839038634 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.0469 1.1598 60.1539 0.6389 93.2071 0.6579 240.5680 0.1737 262.0443 1.2184 295.6407 1.1285 318.1163 3.5201 509.0862 2.0767 613.5373 6.4421 641.9136 0.3135 676.6197 1.3307 751.2022 42.7256 799.7464 4.5782 824.4295 12.6280 876.1045 0.7427 898.4129 2.9513 927.1785 18.7062 996.3750 5.3680 1033.6371 20.6764 1055.2597 0.3908 1084.8088 4.9545 1097.2998 11.0903 1141.5612 12.7765 1191.5558 15.4756 1251.8469 2.6913 1276.7939 0.1215 1311.0597 38.0305 1421.7929 1.6342 1440.7016 1.5520 1500.8867 17.4228 1518.3323 5.7522 1522.7945 8.5161 1533.1833 2.3357 1611.5310 2.0313 3055.2619 26.7650 3079.2320 12.9469 3118.7658 3.4364 3123.0671 23.0293 3141.7133 27.6523 3265.2995 3.8460 3282.1879 0.8381 3298.4857 1.8166 > 5.05192 GHz 0.90857 GHz 0.85926 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$