NIST 07081514243D 1 1.00000 -1173.04301 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 -0.6369 -1.2510 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4006 -0.0806 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 1.1603 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 1.2465 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 0.0737 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7569 -1.1652 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5430 -0.0488 -0.0607 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -3.2242 -0.0581 I 0 0 0 0 0 0 0 0 0 0 0 0 3.1376 0.1166 -0.0061 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3712 2.8235 -0.0082 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3387 2.0760 -0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 -2.0638 -0.0297 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 8 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 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. > 2015-07-08 > 73513-58-3 > B3LYP/GENECP > 0.4722 debye > -1173.04301117 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 47.7824 0.0000 94.8642 0.1330 108.9995 0.0250 132.7785 0.0035 188.4892 0.1041 196.4949 0.0000 221.3332 0.0598 240.7165 0.0003 325.2771 1.4004 417.9568 3.3762 445.1431 9.0630 489.0473 4.7763 551.4133 42.6639 582.4090 0.0000 683.8071 0.0000 688.4493 4.3234 795.5465 12.8434 884.7955 0.0569 896.9497 26.9743 1030.4565 162.2117 1120.3055 9.0979 1169.1037 73.8116 1293.2931 1.1753 1301.1400 0.3851 1331.7649 54.5446 1476.2522 134.4255 1570.4569 1.1501 1595.6278 2.3075 3239.4633 1.9273 3240.9696 0.7175 > 0.42956 GHz 0.24887 GHz 0.15758 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$