NIST 06231403543D 1 1.00000 -4263.15349 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 22 23 0 0 0 0 0 0 0 0999 V2000 -0.2713 1.4088 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4228 1.0843 1.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 1.9378 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 1.5495 2.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 0.7075 0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 0.5902 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 2.7486 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -1.2659 2.4875 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 0.7760 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 0.8180 -2.1293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 -0.6895 0.1246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4588 2.2337 0.1922 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 0.5385 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 2.1893 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2474 1.6476 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6055 0.0243 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3989 2.4708 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9028 1.7329 3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6721 -0.1879 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0034 0.8875 2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 3.5486 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 3.1769 1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 5 6 1 0 2 1 1 0 4 7 1 0 7 3 1 0 4 2 1 0 6 8 1 0 5 9 1 0 3 5 1 0 9 10 1 0 1 3 1 0 9 11 1 0 6 4 1 0 9 12 1 0 1 13 1 0 1 14 1 0 2 15 1 0 2 16 1 0 3 17 1 0 4 18 1 0 5 19 1 0 6 20 1 0 7 21 1 0 7 22 1 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. > 2014-06-23 > R515370 > B3LYP/6-31G* > 2.9309 debye > -4263.15349319 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 43.7644 0.2327 83.8139 0.2236 111.0352 0.1292 148.8006 0.2906 168.2669 0.0437 207.4360 0.6605 233.8707 2.6608 251.8934 0.4643 282.1096 0.4446 307.0150 1.2787 337.0556 3.8787 377.4685 5.5754 396.4374 2.9654 471.1364 1.7651 548.2800 4.0720 594.6227 34.3548 697.6052 79.9861 746.1668 121.6280 754.7440 11.0656 784.5688 14.6711 796.7896 51.6668 836.2070 5.0924 866.0560 5.0066 902.5254 5.7726 928.3481 8.3312 933.2166 7.2726 954.4750 22.5120 964.7817 2.2777 979.3245 6.5566 1040.5839 12.4220 1046.0720 9.2951 1087.0020 10.0406 1093.1074 2.9525 1159.7764 1.3342 1172.5191 4.2794 1185.6069 12.1021 1216.2028 10.1505 1238.6876 12.6727 1262.5510 11.1093 1285.7384 11.2458 1292.7085 2.1126 1309.4380 3.6130 1331.9627 1.5776 1349.2647 6.6461 1355.2292 4.3303 1363.2263 2.5706 1397.0592 2.0653 1525.0539 1.5977 1527.8984 7.7334 1549.4496 5.6432 3067.8854 26.5527 3080.6003 18.6870 3084.4806 39.3784 3098.1525 0.8072 3107.9301 13.0983 3127.7668 22.8473 3134.0850 23.0436 3142.5988 11.6912 3143.7719 9.0505 3149.2712 13.7743 > 0.62254 GHz 0.39643 GHz 0.30664 GHz > Gaussian 09, Revision D.01 > Sejal Aggarwal $$$$