NIST 06211419193D 1 1.00000 -383.85507 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 2.9807 0.0965 -2.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -1.2572 -1.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -0.0779 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0075 -0.5439 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 1.2124 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6224 0.9624 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 0.2696 0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0601 0.4033 -0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 -1.2540 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 -1.2295 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4909 -0.5414 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 2.2507 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 0.9619 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 1.8391 -1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8148 1.1849 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 -0.4971 -1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 3 1 2 0 3 2 1 0 6 3 1 0 7 4 2 0 5 7 1 0 7 8 1 0 8 6 1 0 5 6 1 0 2 9 1 0 4 10 1 0 4 11 1 0 5 12 1 0 5 13 1 0 6 14 1 0 8 15 1 0 8 16 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. > 2014-06-21 > 15760-36-8 > B3LYP/6-31G* > 4.7148 debye > -383.855073406 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 81.1156 3.6046 94.2805 2.0719 232.9599 5.6955 269.5393 4.7918 356.0898 0.0062 397.3603 7.5201 425.5640 2.5562 596.2494 1.7904 615.4397 76.7495 662.7660 0.0002 723.7754 1.2551 744.1340 0.5409 799.4053 6.5054 865.0078 0.0038 895.6457 3.1368 918.3123 0.6371 926.0727 39.4523 966.6851 0.0004 993.5066 14.6410 1053.4489 23.7169 1086.7153 0.0036 1145.4253 14.5421 1199.4294 1.8245 1236.9490 0.6048 1248.8603 1.2730 1279.0931 3.4650 1285.9686 0.0955 1339.2798 59.5402 1365.5192 207.1186 1465.8770 1.0655 1491.0851 5.0905 1514.2383 3.3535 1756.5603 11.6444 1872.7189 338.8599 3062.7789 23.9419 3067.4061 9.9904 3117.2895 12.1711 3119.0734 11.5362 3152.2100 16.2792 3158.9767 4.0840 3238.2821 7.9486 3631.6137 130.8547 > 4.18522 GHz 1.48325 GHz 1.33983 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$