NIST 06261415583D 1 1.00000 -3242.61382 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 30 31 0 0 0 0 0 0 0 0999 V2000 1.5947 5.0272 0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 3.9558 1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 4.7643 -0.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 2.6481 0.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 3.4621 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 6.2238 -2.0995 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.3639 2.3922 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3471 0.9647 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1236 0.9990 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1389 0.6049 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9074 0.1486 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2890 0.5386 -1.9058 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 0.2170 -0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3761 0.4622 -1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0371 0.0649 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 1.0028 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6773 6.0492 0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 4.1507 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2592 1.8122 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 3.2881 -2.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8948 2.0685 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4693 0.7944 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6333 -0.3464 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9127 1.3561 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9744 -0.8510 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 0.5827 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 -0.4234 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8753 -0.9666 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 2.0015 -1.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 1.0780 -2.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 0 7 8 1 0 8 12 1 0 8 13 2 0 12 16 1 0 15 16 1 0 15 11 1 0 11 9 1 0 9 10 1 0 10 14 1 0 15 14 1 0 1 2 1 0 2 4 2 0 4 7 1 0 7 5 2 0 5 3 1 0 1 3 2 0 1 17 1 0 2 18 1 0 4 19 1 0 5 20 1 0 9 21 1 0 9 22 1 0 10 23 1 0 10 24 1 0 11 25 1 0 11 26 1 0 12 27 1 0 15 28 1 0 16 29 1 0 16 30 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. > 2014-06-26 > U307151 > B3LYP/6-31G* > 3.1895 debye > -3242.61382070 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 20.8868 0.4098 26.0026 0.1275 38.8951 0.0798 58.8219 0.8639 63.9301 3.7237 114.8847 4.0548 137.2910 1.3152 187.4860 0.4313 199.8844 0.3793 243.5095 0.6280 274.5443 3.8832 289.1726 1.4210 300.8395 1.1172 357.5364 1.9549 400.0268 6.0564 422.5256 2.8967 441.8742 2.1279 486.7061 3.6674 578.4310 15.8226 600.1612 0.4166 624.3405 36.4651 670.1080 14.2814 679.1444 42.8632 710.0860 23.2471 717.3511 11.6299 764.8151 90.8276 799.6935 18.8229 814.4702 3.1361 823.9463 12.3396 886.2373 2.0820 899.1406 8.4536 930.8101 13.4940 935.0627 4.2542 941.7401 1.0252 958.6528 10.0958 993.9781 0.6233 1001.6702 10.7569 1005.3529 7.3154 1013.6749 5.5188 1076.6536 21.0764 1098.2734 16.3080 1100.4502 3.3272 1116.7862 150.5397 1126.9459 7.1070 1167.7882 19.0077 1176.9906 37.1580 1202.0750 1.9605 1208.2258 16.2573 1219.6687 7.7125 1262.4061 22.8626 1285.4116 6.2855 1320.3599 6.3627 1327.5178 5.4428 1337.2646 6.2226 1353.5547 1.8152 1357.3166 28.6300 1371.4682 118.1817 1399.4785 98.5621 1414.4020 39.0972 1423.1499 45.1839 1454.5425 10.6635 1499.4537 40.7974 1516.5708 1.7788 1517.9283 3.4537 1522.4179 17.6902 1531.5230 3.0017 1553.2069 0.9511 1619.9947 47.1237 1648.8507 0.3824 1762.7342 322.4500 2995.6589 66.4802 3001.0748 80.2505 3066.9761 32.7353 3068.7057 9.3125 3075.1720 22.7218 3109.4656 36.1413 3117.7836 11.9826 3127.9250 45.6275 3155.5338 13.7445 3200.1150 8.3807 3225.8052 1.0643 3226.8826 0.5166 3229.8074 5.1458 3556.1368 18.8537 > 0.53030 GHz 0.21008 GHz 0.17982 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$