NIST 07071508453D 1 1.00000 -3301.11791 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 37 0 0 0 0 0 0 0 0999 V2000 5.6396 -2.4468 -0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7215 -3.7469 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -1.7524 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8758 -1.6277 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -4.6948 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -6.0287 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -7.0131 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7532 -6.0377 -1.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4538 -2.1736 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 -1.5905 -1.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 -0.5297 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7416 -0.0083 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.6250 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 -0.6227 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1132 0.1265 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2165 -0.1176 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1697 -1.0941 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8098 0.9133 -0.8567 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -1.8360 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7106 -4.1902 0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -4.8119 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -4.2802 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 -8.0077 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -7.0342 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 -6.8149 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 -7.0338 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4676 -5.3205 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7450 -5.7826 -1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -3.0264 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 -0.0733 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4188 0.8605 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6172 -0.2436 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -0.4315 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1605 0.8900 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0286 -1.2629 1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9603 -2.5751 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 4 14 1 0 0 0 0 4 19 2 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 11 2 0 0 0 0 12 31 1 0 0 0 0 13 3 2 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 19 36 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. > 2015-07-07 > 56775-88-3 > B3LYP/6-31G* > 2.0152 debye > -3301.11791418 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 34.9672 0.0601 36.0526 1.1064 46.9567 0.2455 50.9586 0.0722 59.6866 0.3186 61.1465 1.1952 106.4164 0.1201 138.8958 0.8385 172.5601 0.9413 198.1197 0.3755 215.6597 0.1703 254.7669 0.4866 257.4179 0.7498 276.5021 0.1212 279.9697 2.0465 329.2990 1.9209 354.1163 0.2876 360.1595 9.2052 371.5260 2.5530 412.6431 1.8746 425.4650 0.0767 448.8580 0.5069 464.3421 0.5591 496.6653 7.4283 513.2704 1.6772 612.5543 8.8911 629.6568 5.5415 643.2588 0.7615 672.0246 0.2604 684.4689 4.8585 734.5862 20.5062 741.9703 3.4277 763.9913 5.5064 830.7282 14.6994 841.0825 19.8516 850.6064 0.5625 859.6755 27.7503 899.3153 6.7780 919.8530 22.5037 954.0515 0.9196 976.3689 3.7512 977.8920 1.0413 981.4950 0.2561 996.8628 0.3696 1006.1584 34.3287 1025.2833 33.1657 1039.7777 10.7185 1056.1776 50.7792 1070.0399 8.5911 1075.0953 10.5757 1096.0581 34.5778 1117.6519 9.5869 1135.1180 7.3474 1145.6554 2.9619 1149.7970 3.8696 1186.9755 8.2482 1192.5432 1.0877 1213.7671 13.1449 1219.9560 0.7901 1236.6075 3.7280 1272.3629 5.1185 1295.5084 2.4079 1312.6573 10.5484 1321.7706 6.9702 1329.0869 5.6161 1340.6029 0.2595 1371.2763 7.2652 1380.5642 6.4819 1413.2635 60.6959 1443.1450 13.3323 1459.2667 17.7447 1465.9019 3.5353 1495.2671 0.3579 1510.6885 9.9320 1513.9154 10.2509 1522.2994 12.9700 1528.2610 10.6833 1531.8094 6.8573 1534.6487 60.3105 1542.2269 6.9394 1613.0120 1.0341 1618.0518 9.6446 1642.6537 12.3631 1645.0010 3.5686 1695.0503 1.0334 2931.8885 39.0926 2940.9249 109.2368 2974.6050 75.7351 3020.2276 25.4709 3075.7236 41.5435 3082.5092 35.0010 3119.7421 26.5630 3127.3083 49.6115 3167.8076 13.4589 3173.0458 28.6940 3177.1727 10.4184 3194.5948 13.5230 3204.6211 5.0412 3206.8479 4.6896 3212.3374 18.6418 3225.0803 7.5647 3226.4528 0.5083 > 0.44739 GHz 0.12544 GHz 0.10412 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$