NIST 07211403193D 1 1.00000 -351.39013 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 23 24 0 0 0 0 0 0 0 0999 V2000 -3.9406 1.3317 0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 0.1408 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9968 2.4512 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 -1.0116 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 -1.7961 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8464 1.8889 1.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 -0.0495 0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 -1.3518 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 0.8882 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6056 1.7091 -0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 1.0254 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5599 3.2024 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 2.9664 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 -0.6795 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4092 -1.6277 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6963 -2.8801 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -1.5033 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 2.7032 2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.3789 2.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4268 -1.2405 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1638 -2.0862 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 1.4282 0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 0.3184 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 8 5 1 0 5 4 1 0 4 2 1 0 2 7 2 0 8 7 1 0 7 9 1 0 9 6 1 0 6 3 1 0 3 1 1 0 2 1 1 0 1 10 1 0 1 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 4 15 1 0 5 16 1 0 5 17 1 0 6 18 1 0 6 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 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. > 2014-07-21 > 695-90-9 > B3LYP/6-31G* > 0.1726 debye > -351.390128291 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 101.5041 0.0472 147.4517 0.0937 172.6961 0.0178 285.4380 4.1640 298.6550 0.0800 336.0626 0.5223 431.6455 0.0072 477.6466 0.0300 511.7384 0.1067 608.8454 0.1166 646.0074 0.1508 712.9436 0.3772 835.0627 1.8269 851.7837 0.5922 863.4457 0.1695 888.7906 1.8332 912.0047 0.1849 918.3813 0.1294 925.2308 0.1119 958.0444 0.4817 1023.1121 0.1299 1051.6446 0.3395 1070.0522 0.1083 1098.9029 0.3520 1107.0414 0.3557 1155.3594 0.8735 1168.6536 0.9512 1174.7166 2.0560 1190.4888 0.2008 1217.4703 0.5882 1246.0641 2.7713 1264.0891 0.3593 1280.2644 1.7482 1306.1332 1.1568 1335.0207 5.3632 1347.3167 0.0805 1352.4451 2.0711 1387.9323 1.1393 1390.4238 0.1422 1405.1255 3.0524 1417.9544 0.3430 1505.4155 0.2449 1511.4191 1.4768 1514.0323 0.6862 1520.2941 3.1960 1521.6241 0.3270 1530.7679 0.4297 1539.3861 0.0587 1747.0564 0.2007 2995.9898 20.2916 2998.6692 27.6250 3004.0905 100.6624 3004.6630 33.5594 3026.2970 14.8989 3028.3586 12.9505 3040.8762 6.8181 3042.7041 55.4535 3043.1199 50.8588 3047.3764 54.2696 3068.5723 71.1241 3077.4072 61.5451 3081.3986 61.5618 3108.3324 47.7652 > 3.04660 GHz 1.35604 GHz 0.99668 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$