NIST 08031215103D 1 1.00000 -466.84270 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 35.1028 38.4376 0.3631 F 0 0 0 0 0 0 0 0 0 0 0 0 33.7994 38.3105 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 33.3642 39.5136 -0.4713 F 0 0 0 0 0 0 0 0 0 0 0 0 33.6682 37.2597 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 32.9254 36.3091 -1.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 34.4585 37.5490 -2.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 34.3929 36.6253 -3.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 33.2008 38.0183 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0970 37.0072 -3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 34.6792 35.6228 -2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 33.3799 36.5959 -3.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 2 8 1 0 7 9 1 0 7 10 1 0 7 11 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. > 2012-08-03 > 433-53-4 > B3LYP/6-31G* > 1.4957 debye > -466.842700195 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.6423 3.2247 115.5532 0.6578 130.2777 0.7344 194.6860 2.5313 281.9340 8.4167 322.5519 22.2965 407.3764 2.0162 583.8151 5.7009 749.0682 43.3263 772.6179 20.5294 867.7669 18.2754 1056.7449 109.2499 1129.4200 174.9294 1143.7825 91.2126 1184.1401 1.4029 1220.0682 3.6084 1342.3846 221.7623 1396.3787 62.6261 1410.5339 23.7627 1495.6076 5.4185 1513.3535 7.9785 1521.0548 8.3179 1844.5419 201.7367 3081.7903 21.8178 3127.7616 33.5796 3159.5020 17.2811 3195.2175 12.1508 > 4.43264 GHz 1.80222 GHz 1.68581 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$