NIST 07021522413D 1 1.00000 -7593.08596 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 -3.6401 0.0958 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4002 -1.2721 -0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0914 -1.7729 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 0.9792 -0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 0.4998 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -0.8760 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.3842 -0.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 1.4013 0.0941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0335 0.8885 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 -0.4827 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5639 -0.9826 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6365 -0.1033 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 1.2776 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 1.7692 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8736 2.4697 0.5664 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -2.3409 -0.5581 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 -3.6192 -0.4332 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 3.4654 0.4172 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 -0.7831 0.3202 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8721 2.6901 0.0023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6531 0.4756 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7256 -2.0509 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 1 1 0 0 0 0 3 17 1 0 0 0 0 3 2 2 0 0 0 0 4 20 1 0 0 0 0 4 5 1 0 0 0 0 5 8 1 0 0 0 0 6 3 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 10 7 1 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 11 1 0 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 13 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. > 2015-07-02 > R171910 > B3LYP/6-31G* > 0.8960 debye > -7593.08596363 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.5047 0.0077 34.7957 0.0290 61.2085 0.0008 73.4007 0.0101 79.8339 0.0156 131.0605 0.0458 145.5701 0.0038 152.6382 1.0487 171.2474 0.1456 178.1211 0.1738 181.5592 0.2281 188.3469 0.0990 196.9657 0.0544 239.1073 0.0220 282.5044 0.2618 285.4009 0.5718 300.5551 0.0095 326.4676 0.1205 361.3370 0.0787 378.6659 2.1777 399.1195 2.5210 415.4275 7.0325 473.2918 0.5045 522.0096 16.0966 543.1344 0.4795 551.8516 2.4087 562.9385 4.2112 618.6279 0.7871 619.6246 1.1691 623.2115 0.3267 627.5952 0.0180 682.5010 8.3907 707.5033 0.5886 724.6672 0.0626 797.4540 45.0513 804.3942 31.0658 865.3926 13.6924 872.0111 22.7274 882.0733 47.2814 950.9700 66.8269 956.5868 84.8974 1005.8473 193.2749 1167.1313 44.9894 1178.3584 16.4506 1215.1082 4.1647 1230.8453 25.0579 1262.0954 2.7053 1307.5346 26.5564 1324.6867 81.9796 1337.6468 5.5000 1402.7770 79.6826 1441.9019 145.9361 1484.1894 1034.0419 1490.2889 309.9817 1596.1317 80.8795 1605.2295 23.3867 1637.8677 31.1321 1654.8484 3.6916 3246.0304 2.3011 3250.1154 2.0978 > 0.29060 GHz 0.08332 GHz 0.06475 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$