NIST 07021517243D 1 1.00000-13392.83435 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 -3.6129 -0.6280 0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9943 -0.4988 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5758 0.3850 -0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7723 1.1111 -1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3804 0.9565 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 0.0776 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9248 -0.7172 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 -1.6345 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -1.9281 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -1.2755 0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4324 -0.3526 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -0.0652 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8966 -1.4441 1.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 1.9155 -2.6364 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5809 2.3032 -2.6646 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.4560 0.5945 -0.5275 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.9845 -1.5091 1.6443 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -0.3532 -0.7250 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.6343 -2.1153 1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6619 -2.6333 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 0.6369 -1.4972 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 17 1 0 0 0 0 2 3 2 0 0 0 0 3 16 1 0 0 0 0 3 4 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 18 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 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 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 21 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 > R170497 > B3LYP/6-31G* > 1.3519 debye > -13392.8343498 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 28.4773 0.0142 47.5860 0.0370 54.7312 0.0622 70.2581 0.0172 99.3909 0.2856 126.2234 0.0505 146.0494 0.1293 155.0779 0.0191 159.8347 0.0548 165.7610 0.2240 213.9014 0.0290 216.1154 0.0056 228.2422 0.1498 243.4174 0.4567 321.5108 4.4507 329.0046 0.3569 349.8698 0.0102 368.9874 0.2364 409.6879 1.9166 456.2791 2.5040 524.8959 18.4474 567.6419 4.2163 588.5732 2.8132 642.1774 6.9902 662.8284 0.0243 667.0160 34.3305 693.4627 0.6908 716.9553 0.6732 761.1766 37.5072 766.8396 0.1414 834.9318 31.4784 849.3247 16.9297 894.2220 8.1735 898.0603 0.3130 934.0523 7.3531 953.8921 23.7215 965.3366 0.0043 1065.9332 91.7719 1080.6374 37.7341 1151.8079 1.9230 1210.7493 16.2137 1235.8669 19.4263 1257.6683 109.8966 1295.9542 0.3493 1314.0170 90.0089 1362.4626 1.3224 1387.1923 84.7539 1402.5236 89.9264 1479.7780 16.5843 1493.4197 108.9513 1574.2496 2.6394 1616.4656 9.0179 1627.9681 12.5471 1668.8525 1.0946 3226.2942 0.1912 3238.7674 1.3444 3263.7674 1.3641 > 0.22154 GHz 0.08157 GHz 0.05962 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$