NIST 07061517023D 1 1.00000 -630.59380 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 15 14 0 0 0 0 0 0 0 0999 V2000 1.2438 -0.2401 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 -0.7314 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 -2.1759 -1.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 -2.4310 -1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -3.1371 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7343 -0.5943 -1.1123 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 0.1322 -2.2357 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -1.1333 1.0417 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5951 -0.1570 -0.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8437 0.7418 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3088 -2.3213 -2.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -2.8432 -0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9633 -3.2724 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -4.1252 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 -2.5814 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2015-07-06 > 60598-17-6 > B3LYP/6-31G* > 1.3958 debye > -630.593802994 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 60.8826 1.3057 85.9066 1.8233 137.7114 2.4120 154.2978 2.4105 188.7312 1.0232 210.8549 1.3166 270.8636 7.3220 349.8397 1.5986 367.5155 3.7669 436.6240 12.4234 487.9624 32.3996 522.6654 11.6006 549.9646 4.9008 647.5389 1.0135 830.7820 7.8451 954.0726 12.4687 1003.2248 36.3117 1128.5444 106.3742 1146.8624 103.0292 1152.3380 158.9705 1154.4280 118.4150 1192.0976 2.6492 1230.9495 105.8748 1248.4096 50.6657 1285.0710 39.8116 1351.0127 21.3484 1400.0048 13.4871 1403.6344 9.7546 1461.9159 6.1116 1498.4416 0.8653 1513.8169 6.4617 1528.9363 0.2896 1538.4521 8.4741 3019.7499 57.0198 3050.3455 28.7570 3099.5762 32.7155 3102.5798 18.8178 3112.2580 36.9965 3152.6453 23.3835 > 1.86672 GHz 1.45308 GHz 1.18490 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$