NIST 07031504053D 1 1.00000 -9245.01073 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 3.4149 1.2704 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 -0.1006 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -0.9944 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 1.7568 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0290 0.8839 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2772 -0.4884 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2447 -1.3879 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2453 1.3966 0.0907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 0.4995 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0272 -0.8746 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -1.7528 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 -1.2685 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 0.0994 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 0.9981 -0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8397 2.8632 0.0205 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.4365 0.7079 -0.3511 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.4081 -0.7743 0.3397 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8017 -3.4657 -0.4299 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 3.4706 0.4193 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 1.9588 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -2.0631 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2314 -1.9585 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 17 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 19 1 0 0 0 0 4 1 2 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 18 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 > R170922 > B3LYP/6-31G* > 0.7599 debye > -9245.01072952 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.0146 0.0406 37.2001 0.0010 61.3985 0.0033 74.7871 0.0317 124.7768 0.1145 125.9272 0.0533 136.2786 0.0866 143.6021 0.8084 166.2319 0.0083 167.0996 0.0257 176.2704 0.1458 207.6404 0.0425 240.0387 0.0559 277.9391 0.1175 300.0799 0.0300 306.3910 3.0598 349.4502 0.2573 359.2542 0.9226 399.8324 0.7638 417.9396 1.2719 478.7963 0.3000 509.9601 13.7073 539.4744 0.2485 568.2573 5.5405 581.4311 2.7312 585.9931 2.5153 604.4384 0.0319 627.5600 0.5911 675.1138 0.1597 692.0625 1.7210 708.8369 0.5970 757.9176 0.0309 795.9231 110.5814 853.5244 0.5631 875.5204 31.8757 888.2996 3.9018 893.0797 10.7542 922.4878 44.1477 952.9869 6.6746 985.8469 285.2991 1114.0287 2.6252 1176.2488 16.6739 1209.4004 28.8134 1219.8665 24.6653 1251.4322 3.3441 1260.8199 0.4097 1316.4898 67.1615 1319.8119 103.9566 1349.3806 0.1546 1432.6128 56.9913 1452.6988 339.3169 1482.0043 486.0766 1510.7433 588.8097 1598.1276 6.9826 1607.7066 84.0415 1644.6112 22.4427 1656.0708 35.7443 3245.9842 2.1813 3250.2558 2.2463 3251.4921 1.8183 > 0.30685 GHz 0.07801 GHz 0.06220 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$