NIST 07021523123D 1 1.00000-10821.74118 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 -3.6152 -0.6296 0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9958 -0.5072 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5473 0.3778 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 1.1044 -1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3835 0.9479 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 0.0726 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -0.7143 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -1.6329 0.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 -1.9241 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5796 -1.2814 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -0.3580 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 -0.0648 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 -1.4500 1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 1.9415 -2.6606 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.4386 0.6147 -0.5522 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -3.1614 2.8499 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6946 -0.3475 -0.7283 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.6044 -1.0653 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 1.7824 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6429 -2.1170 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 0.6392 -1.4961 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 15 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 19 1 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 17 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 16 1 0 0 0 0 9 10 2 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 > R171158 > B3LYP/6-31G* > 0.5880 debye > -10821.7411841 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 26.9535 0.0004 57.0215 0.0089 70.2704 0.0358 95.7832 0.0010 123.1806 0.0000 131.0450 0.0582 152.0994 0.0042 153.4735 0.0800 191.9381 0.0251 204.3565 0.0730 252.6386 0.5262 286.4747 3.2730 315.8033 2.5494 334.7327 0.0177 339.6615 0.1431 390.6681 0.0527 416.2827 5.6029 514.6638 5.5573 539.3572 0.0694 563.2393 0.0717 605.1445 1.6368 616.2157 7.2691 619.6491 0.4804 646.8642 8.0703 707.1744 4.6348 756.6959 103.5003 767.7947 0.4783 815.7373 7.3295 848.2365 32.6050 870.1503 4.5183 894.5134 19.7858 913.9293 7.8488 919.1774 15.5072 935.3493 5.4283 941.7386 102.2660 1053.7756 70.0154 1106.5710 6.5130 1110.5113 6.3542 1185.3058 40.2654 1229.0443 59.5273 1260.0951 3.0042 1266.8485 60.0395 1295.0377 7.2200 1356.4864 24.5215 1363.3167 1.0403 1423.9874 63.3279 1437.9197 69.2361 1479.7996 69.7596 1499.0611 78.6263 1602.9691 104.6419 1616.2110 6.7013 1632.8396 32.5068 1667.7669 71.3765 3245.3677 2.4265 3247.4372 1.0947 3252.7222 1.2152 3261.5248 1.5065 > 0.21997 GHz 0.09546 GHz 0.06657 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$