NIST 07071513233D 1 1.00000 -867.51894 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 33 33 0 0 0 0 0 0 0 0999 V2000 -6.6674 -2.2371 -2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2079 -1.7497 -2.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 -2.9698 -2.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 -1.0907 -3.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9949 -0.7387 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7256 -0.1146 -1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 -0.3018 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 0.7676 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 0.8526 0.7185 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 1.5989 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2904 1.3356 -0.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 1.2218 2.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 3.1046 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3617 -1.4073 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 -2.7335 -1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7976 -2.9585 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 -2.6788 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 -3.4641 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 -3.7029 -3.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -0.7457 -3.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5064 -0.2254 -3.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9981 -1.8061 -4.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -0.3263 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9941 -0.5840 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4107 1.6075 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 1.9358 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 0.2823 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2127 1.4196 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0854 0.1585 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4961 1.8058 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1041 3.4024 -0.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8199 3.3486 1.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 3.7082 0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 2 0 0 0 0 6 5 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 6 2 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 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. > 2015-07-07 > 33369-81-2 > B3LYP/6-31G* > 0.9058 debye > -867.518939175 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.0311 0.0423 44.9079 0.0758 103.3668 0.2619 125.0952 0.1999 161.3090 0.0328 229.4973 0.0085 235.6436 0.0154 240.8221 0.0011 260.0560 0.0098 279.1142 0.1707 287.8149 0.0329 307.3468 0.0402 309.8840 0.0169 314.8591 0.0767 319.5921 0.0306 325.5467 0.4721 331.9958 0.5210 367.3465 0.0790 394.2578 0.0432 414.3377 0.6397 430.7407 0.8988 480.0229 0.1306 545.5927 1.2346 553.8206 0.5889 594.2084 1.6114 677.9875 10.8923 691.3077 1.0060 756.4263 16.4730 791.7252 0.0005 821.8074 2.0488 863.2936 11.0789 871.1435 11.7712 935.3228 6.8978 936.5898 0.2813 936.8342 0.9587 947.7699 0.5820 949.8126 2.4771 972.7825 0.0683 976.6639 0.0172 1037.4184 8.5381 1055.7104 1.7368 1061.0087 0.0751 1062.3093 0.0937 1073.7937 6.4720 1137.3860 0.4772 1228.5584 2.9074 1238.0167 3.9895 1238.4012 3.3393 1241.1006 4.0011 1263.2718 8.4170 1285.8975 68.3706 1290.2005 0.6533 1392.6220 2.3147 1424.6436 3.7123 1425.1151 2.4755 1426.1058 5.4588 1426.8233 10.8645 1455.2879 1.2712 1456.2315 3.3119 1509.6351 3.2990 1510.0883 5.2047 1510.5674 0.2789 1515.3813 0.1072 1516.6454 0.0510 1519.9365 0.3269 1521.0697 0.3396 1531.8115 7.9049 1533.1096 6.2288 1533.4170 6.3228 1534.8249 3.9855 1548.9722 14.2297 1551.7394 1.5294 1613.2123 5.7790 3041.0936 24.8539 3042.4586 26.1516 3042.9260 22.8175 3045.2129 26.1132 3049.8649 27.1831 3052.4201 23.0409 3106.5666 3.8493 3108.8984 9.7851 3110.0758 1.9778 3112.6235 10.5862 3113.9464 14.3295 3116.0516 105.4602 3119.2158 32.0262 3119.5028 24.3423 3119.8196 59.4586 3121.4962 36.0010 3123.0701 44.2518 3124.1167 31.7418 3229.2496 6.5663 3273.2620 0.7081 > 1.28946 GHz 0.40643 GHz 0.35800 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$