NIST 08031215113D 1 1.00000 -444.80723 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 14 0 0 0 0 0 0 0 0999 V2000 6.3374 1.8799 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 0.6298 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 2.0333 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 0.9872 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4470 3.2366 -1.0400 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 -0.2536 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -0.4420 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5536 -1.7637 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8907 -2.7493 0.5570 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 2.7263 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9285 0.4817 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 1.1631 -0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9564 -1.0965 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6659 -1.8068 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 3 5 1 0 7 8 1 0 8 9 2 0 1 2 1 0 2 7 2 0 7 6 1 0 6 4 2 0 4 3 1 0 1 3 2 0 1 10 1 0 2 11 1 0 4 12 1 0 6 13 1 0 8 14 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 > 459-57-4 > B3LYP/6-31G* > 2.3143 debye > -444.807229673 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 104.0642 4.7543 195.9621 3.9218 201.5867 8.2231 338.5166 3.6161 387.8728 1.5871 424.4094 5.0650 432.0105 0.4438 519.4867 7.3201 610.8909 28.6708 647.2156 1.9158 709.2887 0.0610 788.9733 5.5467 834.7116 15.3529 849.4117 46.1743 873.6960 37.7197 954.8378 0.0004 983.3281 0.1093 1031.5705 1.4301 1033.6350 0.1732 1125.5599 7.7483 1180.6956 46.6231 1232.0582 50.5465 1290.0701 140.0042 1323.2334 17.5206 1363.7151 9.5301 1434.8631 15.1696 1468.2717 5.1342 1557.6429 33.0879 1642.5563 27.4468 1662.5529 156.3965 1800.2724 228.4360 2907.8024 133.6482 3187.9735 7.1268 3217.4289 0.4688 3227.6703 3.4635 3229.8755 3.8465 > 5.09239 GHz 0.97222 GHz 0.81636 GHz > Gaussian 09, Revision C.01 > Alexander Yang $$$$