NIST 07141417263D 1 1.00000 -119.14426 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 11 10 0 0 0 0 0 0 0 0999 V2000 -0.0044 -0.0348 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.7817 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0460 2.2936 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1983 -1.1121 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6133 0.1898 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6136 0.1900 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8940 0.5100 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8944 0.5098 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9880 2.8542 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 2.6017 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 2.6019 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 1 4 1 0 1 5 1 0 1 6 1 0 2 7 1 0 2 8 1 0 3 9 1 0 3 10 1 0 3 11 1 0 M ISO 1 2 13 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-07-14 > 17251-62-6 > B3LYP/6-31G* > 0.0562 debye > -119.144262428 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 225.3808 0.0000 279.1596 0.0008 369.6046 0.1325 759.0150 3.5726 881.4840 0.7616 922.1972 0.0003 941.8737 2.1403 1068.9412 0.4283 1191.0171 1.2597 1229.4839 0.2308 1333.0326 0.0001 1388.8085 5.1694 1435.5722 3.2163 1452.2751 1.5271 1520.4248 0.0307 1521.4291 0.0188 1528.4873 1.5486 1539.1846 10.5210 1544.4014 3.1864 3035.2747 24.9546 3037.9227 35.7065 3041.8045 25.4482 3059.7206 6.3773 3098.7095 0.0145 3108.7935 31.6942 3109.5204 107.4154 3111.1400 57.2156 > 29.43888 GHz 8.35975 GHz 7.40935 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$