NIST 07251215403D 1 1.00000 -1349.88885 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 12 0 0 0 0 0 0 0 0999 V2000 0.0063 -1.4061 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -0.7179 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2167 0.6784 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 1.3735 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 0.6931 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1969 -0.6999 0.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 2.7134 -0.0752 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 1.3657 -0.0110 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 -1.5271 0.0819 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 -3.1495 0.1043 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 1.2567 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 -1.2486 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 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. > 2012-07-25 > 36556-39-5 > B3LYP/6-31G* > 2.2401 debye > -1349.88885262 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 106.4477 0.6686 136.7067 0.3125 200.5776 0.0385 253.2648 0.4808 265.5302 0.1775 289.5132 0.3193 349.1486 0.7601 369.7176 0.0959 431.1368 0.9127 528.3595 4.1720 533.8811 0.3707 581.1150 3.1853 625.1469 14.2007 674.5300 0.2227 684.3014 19.5783 814.2142 36.0870 894.5618 80.5093 934.1223 0.0792 944.4046 54.8096 1147.2326 7.5557 1198.5140 5.4289 1255.2059 26.0624 1324.1775 52.4031 1325.9046 0.5772 1461.0120 59.5482 1530.0130 268.4145 1639.3546 6.3019 1649.9115 21.1227 3227.6153 0.7221 3239.5118 0.1975 > 1.45269 GHz 0.79409 GHz 0.51343 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$