NIST 07031504463D 1 1.00000 -5021.99096 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 24 0 0 0 0 0 0 0 0999 V2000 3.3909 1.2652 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 -0.0987 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5817 -0.9818 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 1.7634 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 0.8652 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -0.5101 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 -1.4050 -0.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2354 1.3832 0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2668 0.4914 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 -0.8841 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 -1.7556 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -1.2626 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 0.1067 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5684 0.9997 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 2.7144 0.0099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2831 0.6854 -0.3447 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8214 -3.4690 -0.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 -2.8447 -0.0249 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 2.3839 0.5479 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6657 -0.4758 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8779 2.8235 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 -1.9461 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 6 1 0 0 0 0 4 1 2 0 0 0 0 4 21 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 7 10 1 0 0 0 0 8 5 1 0 0 0 0 9 8 1 0 0 0 0 10 11 2 0 0 0 0 10 9 1 0 0 0 0 11 17 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 9 2 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. > 2015-07-03 > R172884 > B3LYP/6-31G* > 0.2932 debye > -5021.99096070 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 18.8414 0.0472 34.5400 0.0060 77.9460 0.0102 83.6855 0.0278 131.1551 0.0122 138.7155 0.0933 152.1208 1.4076 159.0557 0.0086 168.5705 0.0515 195.4761 0.1706 204.3122 0.0515 237.4866 0.2051 290.5762 0.0425 301.2286 0.0348 327.6066 1.3784 338.1464 0.1625 349.1072 0.0371 366.1296 0.5402 392.5497 5.4285 415.2920 1.1499 518.8424 1.3516 539.2203 0.0375 548.0545 8.3792 551.3259 4.3650 581.0491 2.8201 606.3182 2.8035 608.7903 0.7482 623.4754 17.1083 635.4753 4.4212 675.3583 0.0204 715.9840 2.1819 773.8479 32.9328 801.9391 41.0145 855.1922 15.4212 855.8740 37.6944 868.7974 32.9864 887.9598 3.1169 932.7786 32.9999 967.2208 48.7097 996.7284 294.7358 1115.9842 16.7605 1182.1985 22.7025 1209.4219 13.0155 1229.3307 15.1051 1248.8499 14.2811 1263.1294 0.1314 1317.3996 0.9268 1322.9086 134.7234 1349.1859 3.1121 1441.0064 159.9420 1454.9144 54.2939 1487.9485 807.4482 1510.8844 381.6183 1599.3945 75.3856 1614.9411 13.0802 1645.4457 60.3193 1659.4025 14.4748 3245.6715 1.7837 3250.3860 1.9918 3252.7940 1.6493 > 0.29878 GHz 0.13177 GHz 0.09144 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$