NIST 08021509103D 1 1.00000 -3371.70569 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 7.5778 -1.7704 1.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9535 -0.6418 2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9363 -0.7766 3.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5191 -2.0257 3.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0772 -3.0905 2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1246 -2.9812 1.9083 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4712 1.7436 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1143 2.0435 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2289 1.0949 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 -0.1138 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 -0.4032 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 0.5295 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4287 -1.7165 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6973 -2.6780 0.5946 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3605 0.3067 -0.6031 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9500 -0.8615 -1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4305 -0.7348 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3286 -1.8974 -1.2202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3561 1.4698 -0.4343 Br 0 0 0 0 0 0 0 0 0 0 0 0 7.4729 0.3148 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2365 0.0777 4.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2912 -2.1812 4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 -4.0825 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 2.4562 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7490 2.9897 -1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 -0.8545 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9244 1.1442 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9225 0.0711 -0.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9168 -1.6842 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5562 -0.5472 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 1 2 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 8 2 0 0 0 0 10 9 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 10 2 0 0 0 0 12 15 1 0 0 0 0 12 11 1 0 0 0 0 13 1 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 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. > 2015-08-02 > R312775 > B3LYP/6-31G* > 7.3397 debye > -3371.70568955 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 32.6763 2.0002 78.9467 0.3688 102.1024 0.7108 132.8624 1.2329 150.6236 0.9745 157.6458 0.5642 175.9795 1.0950 211.6724 0.0731 225.8377 1.3693 273.9573 3.5483 288.2744 3.7533 312.7935 6.9689 338.3745 0.9644 349.2209 1.6480 374.3455 8.6454 389.2648 83.0126 400.6338 3.7103 429.6636 25.7965 447.6558 0.9430 481.8495 0.4730 509.4864 1.1839 553.2914 4.9140 569.2455 1.6219 600.7385 10.3312 610.1582 4.3168 631.0544 2.9478 670.0906 2.1664 703.0584 12.2352 713.3091 41.3580 740.4820 20.9440 762.5134 27.1252 779.8109 7.5308 827.9882 30.8329 846.5061 1.3786 865.3962 23.3892 896.0752 36.2988 911.5165 6.3439 960.1863 5.5640 964.0384 1.0384 972.7383 8.1407 978.0315 0.7303 982.5721 22.2198 999.9844 11.2843 1003.6244 18.2468 1036.9420 26.6188 1067.3020 28.8397 1096.9806 16.3700 1117.4247 9.6163 1122.8984 107.5065 1166.6095 31.5869 1178.7441 9.8857 1190.8453 32.9032 1209.5035 51.4994 1241.9655 15.8405 1248.7589 30.7717 1273.6727 64.2553 1284.7685 35.8089 1316.4002 192.2052 1372.0268 3.0962 1378.5638 41.0804 1416.9506 23.7611 1427.0421 36.5287 1437.1231 9.5989 1444.1323 15.6369 1512.8033 55.4595 1519.6647 168.5573 1520.7005 60.7265 1539.8399 96.5835 1616.1509 14.2551 1647.6364 28.8428 1651.1373 57.4777 1735.5118 48.8032 1777.7953 153.1229 3059.0646 10.3004 3077.4522 12.0945 3124.7197 11.5985 3131.9644 49.8731 3167.2417 7.7827 3173.3296 8.8000 3177.0185 14.2855 3206.9527 24.1253 3225.1715 3.7382 3240.8821 6.0846 3592.3532 21.5488 > 0.79548 GHz 0.15238 GHz 0.13366 GHz > Gaussian 09, Revision D.01 > Ashley Zhang $$$$