NIST 07021520523D 1 1.00000-10821.72270 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 21 23 0 0 0 0 0 0 0 0999 V2000 -3.5857 -0.6386 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 -0.6287 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5951 0.2256 -0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 1.0744 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 1.0704 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 0.1256 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 -0.7316 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7757 -1.5211 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 -1.7837 1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 -1.1798 0.8374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3900 -0.2996 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 -0.1486 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8572 -1.4004 1.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 2.4386 -2.3434 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8175 2.2677 -2.5439 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 -0.5267 -0.5958 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3135 0.6670 -2.4161 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5272 -1.2605 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 0.2740 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -1.9531 1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 -2.4324 2.3797 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 2 3 2 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 14 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 16 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 17 1 0 0 0 0 13 1 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 > R170957 > B3LYP/6-31G* > 3.1714 debye > -10821.7226970 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.4902 0.0163 31.2147 0.0025 75.0682 0.0015 100.0340 0.1025 125.1732 0.2319 153.3186 0.8434 167.5318 0.4637 169.3321 0.0120 195.1944 0.0037 199.3731 1.2186 276.6205 0.0102 282.1800 1.4917 319.5488 0.0695 350.6993 1.0498 369.0406 0.8383 385.5895 2.8876 425.0284 6.6800 512.8593 1.2599 520.2941 0.2325 556.3084 0.3858 582.6149 5.2293 623.2839 4.6659 629.2634 0.7560 650.0556 52.5776 700.9334 2.9338 710.4013 3.2004 773.6370 0.9135 826.0664 0.0989 828.0994 10.7428 834.8701 60.3156 842.7807 0.8671 919.9724 36.9335 931.5290 3.6754 971.6044 0.0249 972.2043 0.0052 1042.8859 80.1062 1134.5618 26.3147 1144.3043 6.4236 1151.0401 11.1300 1178.4560 1.3318 1198.1407 1.1320 1290.7794 178.2479 1299.7889 1.3626 1327.9470 21.6988 1347.4758 23.8395 1408.0100 6.0210 1440.6610 99.1859 1456.4336 2.6468 1462.0354 106.5358 1596.6733 5.6290 1606.1902 5.3211 1627.5289 12.5657 1667.7286 0.2840 3229.2587 0.0630 3229.6346 0.2382 3242.1045 0.7492 3242.5124 1.0541 > 0.41518 GHz 0.10856 GHz 0.08750 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$