NIST 07281410303D 1 1.00000 -3204.32274 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 28 29 0 0 1 0 0 0 0 0999 V2000 0.7621 -1.3218 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -1.0832 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6596 -0.1026 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5238 -2.8529 2.2068 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -0.6131 0.1481 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 1.0681 1.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0976 2.5733 -2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 1.8373 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 2.4987 -3.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3318 1.0549 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 1.6922 -2.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 0.1640 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2082 0.0697 -1.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0568 0.9645 -1.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 0.7749 -2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4168 1.5786 -3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -0.3515 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 -1.9353 4.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -1.8251 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 -0.6475 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -1.5702 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 3.1924 -3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2946 1.8932 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 3.0534 -4.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 0.5018 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 -0.5458 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3634 0.6850 -3.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5682 2.1331 -4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 5 1 0 3 6 2 0 5 12 1 0 15 13 2 0 13 12 1 0 12 14 2 0 14 10 1 0 10 8 2 0 8 7 1 0 7 9 2 0 9 11 1 0 14 11 1 0 11 16 2 0 15 16 1 0 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 5 21 1 0 7 22 1 0 8 23 1 0 9 24 1 0 10 25 1 0 13 26 1 0 15 27 1 0 16 28 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. > 2014-07-28 > U307480 > B3LYP/6-31G* > 1.4933 debye > -3204.32274040 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.0772 0.3819 41.9063 2.8457 58.1533 0.4164 74.7960 3.1126 115.8733 2.4757 162.6126 2.0801 182.1843 1.5673 229.8935 3.2768 265.6471 0.3491 276.3559 1.6617 288.3896 4.2495 301.2385 0.5470 339.4146 7.2165 427.0704 2.6092 453.2262 20.6759 463.9749 2.2592 481.5828 0.2578 524.6245 4.1368 553.2903 0.4038 569.2555 0.4798 588.5980 73.3525 634.9970 0.2029 640.9677 47.9111 666.6597 16.0046 732.6054 3.6213 740.8608 0.8889 760.4681 0.5462 789.8883 39.4076 805.8476 5.3709 811.2802 29.7679 870.9690 6.4506 896.9894 0.8497 906.1600 1.8789 947.3935 2.6976 951.8831 3.7297 971.9791 0.4096 987.9687 0.3859 990.2241 17.4022 1051.0171 5.0032 1070.9101 0.8201 1086.3150 3.1426 1094.8261 41.3019 1119.1922 9.4915 1180.4546 0.1411 1195.4389 3.1231 1204.2965 0.3226 1230.7896 49.9714 1247.6399 6.4053 1259.0855 26.2053 1281.6426 17.0184 1305.8991 34.5308 1333.8985 0.9745 1388.4356 40.8063 1410.6620 5.0492 1428.6566 5.9987 1440.3045 37.3733 1485.9511 59.4039 1511.2949 4.9504 1519.4632 11.5491 1521.4799 1.5878 1553.7998 197.3196 1577.7585 103.4652 1631.9507 13.2685 1658.6767 38.2148 1685.5091 5.8760 1781.9920 174.1933 3065.6690 8.5927 3137.2013 5.2501 3149.6656 11.3025 3162.9192 5.8269 3181.3666 0.9914 3185.0670 0.0126 3192.8228 2.2992 3193.7896 33.6008 3208.0468 37.8160 3210.3113 19.6173 3246.1806 9.3037 3564.4258 94.5610 > 0.84858 GHz 0.20949 GHz 0.17848 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$