NIST 07031508593D 1 1.00000 -3183.21555 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 28 0 0 0 0 0 0 0 0999 V2000 6.6373 6.3048 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 6.7975 -1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9466 8.0503 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7097 8.8443 -2.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9448 8.3556 -2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 7.1135 -2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1527 1.6444 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9468 1.3982 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 0.1725 -1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 -0.8286 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0550 -0.5897 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 0.6350 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3830 4.0564 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1687 5.0649 -1.2643 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8448 2.8610 -0.6775 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0210 9.4345 -4.0492 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 6.2119 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 8.4219 -1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 9.8217 -2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3843 6.7475 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 2.1440 -1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 -0.0020 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3387 -1.7827 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4979 -1.3579 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6358 0.8205 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 4.0733 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8053 2.8818 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 17 1 0 0 0 0 3 2 2 0 0 0 0 3 18 1 0 0 0 0 4 3 1 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 6 20 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 21 1 0 0 0 0 9 8 2 0 0 0 0 9 22 1 0 0 0 0 10 9 1 0 0 0 0 10 23 1 0 0 0 0 11 10 2 0 0 0 0 11 24 1 0 0 0 0 12 11 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 1 1 0 0 0 0 15 7 1 0 0 0 0 15 27 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. > 2015-07-03 > R161785 > B3LYP/6-31G* > 4.3185 debye > -3183.21555411 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 17.8498 0.1176 26.1205 0.3579 53.3601 0.1515 92.9885 0.3261 131.2628 1.1658 182.4096 0.2573 186.0000 0.0779 205.5019 1.4728 249.7537 0.4829 278.2680 1.0236 307.2285 5.8928 324.0295 0.5950 416.6082 0.1611 438.6541 6.3342 462.1362 3.6958 500.8964 1.6005 516.5922 6.2843 564.3897 4.8960 612.0210 35.9908 631.3361 57.2761 634.5085 8.3704 656.9582 2.8774 687.2050 17.6822 704.5687 24.6876 709.9730 14.2246 765.9601 43.5994 796.1538 33.7132 829.1290 2.1875 845.3406 66.5973 891.7579 5.9184 897.7145 2.3971 912.4935 21.2014 930.6844 29.1045 955.5233 0.0379 972.7114 0.4713 985.7465 0.2506 999.0419 46.7468 1009.5051 3.9700 1013.5688 1.0078 1059.4599 0.9885 1091.7045 20.9958 1117.1153 5.0785 1124.8460 1.9400 1193.8541 1.3561 1199.2136 4.1690 1216.3742 7.2559 1227.1163 93.8967 1254.7955 20.1951 1309.7176 5.1639 1325.6752 461.4141 1346.8997 4.3849 1354.8782 135.9300 1372.4255 2.3225 1396.8202 16.6877 1459.5890 5.7044 1483.4174 15.3106 1515.1670 95.4064 1539.0090 83.8946 1565.1230 98.1953 1612.4704 66.7705 1639.0328 421.6353 1648.2461 7.9796 1666.4398 158.8622 1728.0984 957.7065 3112.2013 15.3629 3178.5738 11.8155 3187.2534 11.4509 3190.2797 1.4561 3199.8460 19.4676 3204.2437 13.7664 3213.0005 35.7962 3219.5758 6.5520 3229.8728 3.8286 3234.6170 0.2368 3586.3712 31.2274 > 1.45932 GHz 0.10885 GHz 0.10542 GHz > Gaussian 09, Revision D.01 > Avi Newman $$$$