NIST 08061409233D 1 1.00000 -3356.74710 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 32 34 0 0 0 0 0 0 0 1 V2000 5.9234 3.1379 0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 2.3494 -0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9162 2.6909 1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7826 1.1015 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3858 1.4609 2.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 0.6422 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1807 0.3080 -1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 1.0893 3.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0699 -0.5734 1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -0.8783 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 -1.3118 0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -0.2105 3.8786 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3544 1.9113 4.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 -2.2490 7.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9780 -2.8697 6.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3207 -0.9410 7.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 -3.2049 9.0563 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6862 -2.1676 5.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2101 -0.8473 5.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0281 -0.2346 6.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 4.1000 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 2.6773 -1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3458 3.3067 2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2157 0.6662 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9690 -0.9082 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 -1.4729 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9602 -2.2299 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1254 -0.7632 3.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3459 -3.8885 6.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 -0.4662 8.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 -2.6521 4.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6668 0.7827 6.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 0 8 12 1 0 8 13 2 0 12 19 1 0 14 17 1 0 10 11 1 0 11 9 2 0 9 6 1 0 6 5 2 0 5 3 1 0 3 1 2 0 1 2 1 0 2 4 2 0 6 4 1 0 4 7 1 0 10 7 2 0 14 15 1 0 15 18 2 0 18 19 1 0 19 20 2 0 20 16 1 0 14 16 2 0 1 21 1 0 2 22 1 0 3 23 1 0 7 24 1 0 9 25 1 0 10 26 1 0 11 27 1 0 12 28 1 0 15 29 1 0 16 30 1 0 18 31 1 0 20 32 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. > 2014-08-06 > U307408 > B3LYP/6-31G* > 4.8516 debye > -3356.74710141 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 24.6701 0.0149 30.0594 0.2086 45.2939 0.1156 69.7747 4.3015 103.9007 1.7810 119.1374 1.0508 158.3334 0.1877 180.8594 1.3858 207.3978 0.8890 219.3993 0.7527 264.6733 3.0444 330.4481 2.9073 338.4038 1.0769 362.6606 20.4474 383.5606 4.8791 417.2797 1.3074 425.5143 0.3290 450.7053 5.6097 481.4080 0.3720 514.2635 16.5938 528.1300 2.2497 535.9604 5.1636 555.8615 8.8952 603.0352 58.3440 623.6352 5.6306 643.6249 0.4592 663.9910 5.1621 680.7742 14.7123 724.7239 0.6994 742.4279 1.1735 765.5353 2.4205 795.2095 41.4993 807.1483 5.0060 811.6701 18.8591 827.4174 34.1216 829.1501 10.2614 855.5535 2.3707 862.5079 29.6598 890.1255 2.2108 908.3930 14.7631 942.5956 0.3424 956.4430 0.1300 967.3740 1.6348 987.5230 0.8830 994.1662 0.5715 998.0694 0.6048 1023.8443 30.7736 1029.7971 0.4342 1059.9741 2.9581 1094.1681 53.9375 1101.1264 0.3115 1145.8655 16.5941 1166.0165 18.3347 1182.4408 2.4577 1198.5565 0.3724 1212.9516 14.4919 1217.5821 15.0935 1245.6380 23.6026 1268.0140 93.0769 1280.5930 64.2874 1307.3183 8.6907 1336.9142 1.5937 1350.3225 169.8188 1385.8843 4.7645 1402.6571 0.4815 1434.0378 16.2836 1439.9182 62.4999 1486.3755 0.7936 1506.3691 4.9394 1537.6907 137.1840 1561.0108 521.8391 1564.0299 26.2834 1629.3126 10.6276 1640.8734 69.0080 1650.5140 11.8714 1652.8700 7.5964 1677.7841 1.4590 1763.6702 197.0821 3176.8952 15.3593 3182.3095 0.5265 3185.9962 4.6204 3193.4807 11.0102 3206.0605 22.2660 3209.0479 29.4237 3220.0379 12.3564 3221.8247 2.6179 3223.6384 5.8048 3226.9428 2.5962 3277.7104 6.6786 3601.4834 19.0125 > 0.78413 GHz 0.09225 GHz 0.08478 GHz > Gaussian 09, Revision D.01 > Emily Jin $$$$