NIST 07251215413D 1 1.00000 -1510.47748 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 12 11 0 0 1 0 0 0 0 0999 V2000 0.9449 0.0315 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0861 -1.1471 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -1.0022 0.6157 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 1.1841 0.9806 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 0.0221 -0.6800 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1683 -0.0247 1.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 1.0414 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9842 1.9123 2.0696 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 0.3848 0.9118 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -2.7152 0.6610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0249 -1.1315 2.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 1.5547 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 5 1 0 0 0 0 1 4 1 0 0 0 0 1 2 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 7 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 > 37031-38-2 > B3LYP/6-31G* > 0.7464 debye > -1510.47748065 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.0491 1.2663 46.0690 0.1877 67.0269 0.0597 114.3759 1.6318 194.3815 2.1759 240.0439 0.8757 272.1106 2.0181 301.8546 1.1615 382.9783 0.6860 386.7335 4.3537 438.2948 2.3037 487.0255 3.3601 546.5492 7.1903 630.7152 2.0865 719.1723 135.9172 801.1812 34.9651 852.1377 160.6306 890.4542 11.1256 1048.2009 222.3549 1129.0885 85.7389 1140.7053 183.6752 1154.5225 376.2993 1203.0427 396.4494 1296.9034 126.6170 1330.9002 28.1968 1352.8132 52.5872 1402.3455 38.9782 1423.1109 5.5766 3149.7898 8.2945 3171.4334 9.0762 > 1.54984 GHz 0.58181 GHz 0.47844 GHz > Gaussian 09, Revision C.01 > Katherine Hafner $$$$