NIST 06211409173D 1 1.00000 -271.74160 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 16 15 0 0 0 0 0 0 0 0999 V2000 0.6255 0.5838 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -0.3504 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -1.6084 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 1.8117 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -2.4173 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 2.6709 -0.0956 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7676 0.9431 1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 0.0867 0.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4889 0.0703 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5421 -2.1301 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 1.4935 -1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5095 2.3191 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4932 -1.8654 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7120 -3.3277 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3218 -2.7483 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 3.4405 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 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. > 2014-06-21 > 764-38-5 > B3LYP/6-31G* > 1.4509 debye > -271.741597737 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 44.2191 2.6061 98.1148 5.1785 142.4077 0.2805 209.1435 2.7610 273.7902 112.3195 289.2197 10.3098 400.3836 9.1218 476.1880 2.8837 578.9076 13.7865 725.6877 30.8494 816.7805 2.0018 913.2594 7.8911 1002.1919 7.9729 1015.5818 2.1160 1025.3595 11.6450 1061.5614 7.1515 1076.1240 8.7835 1080.3671 78.2246 1168.8506 3.2026 1235.9716 4.1869 1247.6476 41.5774 1309.5767 1.7485 1323.5140 0.4864 1340.2271 16.3644 1431.3445 5.1838 1459.5304 9.0386 1471.6179 10.3030 1513.9781 4.0063 1514.2967 1.9652 1527.7882 7.3791 1556.4854 2.9912 1749.9211 1.9970 2981.7316 61.8074 3012.1027 47.4519 3034.6775 35.3069 3040.4101 34.0329 3076.8548 25.9871 3105.9781 15.2391 3127.6738 14.8034 3137.0377 9.6583 3155.2207 66.2969 3753.6549 11.6460 > 8.89500 GHz 1.49185 GHz 1.37850 GHz > Gaussian 09, Revision D.01 > Ethan Ho $$$$