NIST 07251414093D 1 1.00000 -3314.35779 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 26 0 0 0 0 0 0 0 0999 V2000 6.5498 1.8006 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 0.5160 -0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2506 2.2647 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6800 2.6856 -1.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 -2.7591 1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -2.4076 2.0351 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -1.4609 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 -1.7413 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 -0.4715 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 -0.7984 0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 0.6506 0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -0.3146 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 0.1448 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 1.4323 -0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4246 3.8155 -1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 2.2433 -0.8695 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8306 0.1890 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 3.2681 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -3.3916 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 -3.3318 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -0.8323 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -0.8935 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 -2.3737 1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3971 -2.2933 -0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8896 -1.3220 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 1.7822 -0.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 15 2 0 4 16 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 10 13 1 0 1 2 1 0 2 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 1 3 2 0 2 17 1 0 3 18 1 0 5 19 1 0 5 20 1 0 7 21 1 0 7 22 1 0 8 23 1 0 8 24 1 0 12 25 1 0 14 26 1 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. > 2014-07-25 > U307612 > B3LYP/6-31G* > 4.6285 debye > -3314.35779298 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 10.7633 2.7903 18.1999 0.1177 34.8627 0.6745 49.6168 0.6869 66.1045 0.0764 79.2960 0.1605 108.8440 0.9723 121.5536 0.1519 146.8950 1.1676 160.7032 3.7507 232.5489 3.0664 297.4678 8.3081 312.7437 2.2093 338.2893 12.9952 385.4071 9.0836 425.3425 0.1484 451.4797 1.4706 508.7348 4.8139 535.8059 1.2594 566.1352 2.0077 627.1372 11.3576 642.0631 21.6605 655.5841 10.7749 692.7782 10.3402 742.0262 10.1582 747.3622 7.4325 763.6998 17.6365 812.3187 5.7079 837.6366 0.5299 841.9209 2.1538 871.7749 42.0998 877.5452 49.7996 942.4238 14.9549 979.2198 0.0473 985.4569 0.6142 1032.7445 3.4149 1039.1176 4.6218 1058.4347 0.4263 1064.5200 19.4248 1133.7966 52.7554 1137.1342 45.3893 1153.1582 593.4458 1158.2501 90.9413 1197.2210 80.3860 1248.1594 423.6448 1251.0837 71.4876 1293.6829 0.9942 1326.4628 0.7741 1333.8057 10.1213 1342.9717 176.6070 1376.2710 34.7586 1398.4121 307.8157 1419.5193 19.4280 1461.2621 1.6464 1489.1866 14.0249 1512.6899 0.1454 1526.0077 9.2337 1536.7613 83.3057 1620.1764 115.5431 1651.2010 83.3259 1673.4769 93.8739 1847.9045 163.4778 3050.2602 10.1387 3081.8607 4.0806 3085.6974 3.2506 3111.0747 16.4135 3127.6482 6.2842 3174.7489 9.9869 3225.9502 2.1385 3252.4993 1.2603 3257.5493 1.6334 3279.2302 0.8930 > 2.35643 GHz 0.08449 GHz 0.08206 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$