NIST 06211411083D 1 1.00000 -3682.56156 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 25 26 0 0 0 0 0 0 0 0999 V2000 6.2408 1.6729 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1387 0.3989 -1.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4964 1.9947 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1586 2.6496 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 -0.5507 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 1.0304 0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -0.2410 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 1.4570 2.3158 Br 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 7.1154 -2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6622 6.4781 -3.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5168 6.6482 -0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1396 3.8582 -0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8344 2.4212 -2.5574 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 5.3739 -2.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7546 5.5391 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9425 4.9011 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8165 4.9501 1.2258 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7272 0.1754 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5772 2.9756 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2100 -1.5394 -1.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -0.9750 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0680 7.9777 -2.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 6.8399 -4.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1384 7.1328 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2640 4.8693 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 4 12 1 0 4 13 2 0 6 8 1 0 12 16 1 0 15 17 1 0 1 2 1 0 2 5 2 0 5 7 1 0 7 6 2 0 6 3 1 0 1 3 2 0 9 10 1 0 10 14 2 0 14 16 1 0 16 15 2 0 15 11 1 0 9 11 2 0 2 18 1 0 3 19 1 0 5 20 1 0 7 21 1 0 9 22 1 0 10 23 1 0 11 24 1 0 14 25 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. > 2014-06-21 > U292665 > B3LYP/6-31G* > 1.5286 debye > -3682.56155759 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 13.0572 0.1116 35.3293 1.1865 46.6725 0.4024 58.0606 1.2256 112.7771 1.2489 143.0138 0.3800 175.5537 1.4014 193.4447 0.3402 215.4848 0.3223 255.1391 0.0197 289.2784 0.8306 303.1953 2.0072 334.5873 9.7568 397.9944 3.1689 436.7786 0.6252 452.5449 2.4141 459.7857 1.4090 493.3973 1.0840 507.8021 5.8832 546.9705 1.6678 597.9398 6.0231 664.9215 7.6830 690.2010 2.8403 696.0008 9.8219 706.9848 8.3978 746.9362 28.7837 748.7038 35.6475 769.8372 68.4045 825.5273 11.0218 839.9665 6.9293 861.2068 5.4059 889.7568 1.5330 937.6351 4.8550 945.2244 1.4304 956.1041 0.5671 981.2378 0.1769 1002.2012 0.4391 1013.7979 12.7142 1062.6149 27.8619 1073.1635 20.1187 1092.4023 202.9020 1100.4658 43.4623 1136.3087 25.0311 1161.9177 5.4223 1194.8131 1.9784 1200.0904 26.2941 1256.1273 541.6035 1271.4414 461.0119 1300.4894 12.7726 1327.1760 18.6579 1344.1030 8.1906 1358.1291 4.8503 1459.8854 15.6256 1489.0533 17.3748 1518.6039 22.1942 1527.4316 91.7013 1624.5117 41.4393 1639.7308 2.6313 1644.9545 13.7050 1648.8229 1.3090 1821.0132 213.4347 3199.1987 2.0875 3203.7625 8.0598 3213.6661 16.3502 3227.0881 7.3341 3227.7395 1.9768 3234.5654 3.7361 3243.3157 1.7306 3255.8786 1.0466 > 0.60168 GHz 0.15332 GHz 0.13088 GHz > Gaussian 09, Revision D.01 > Sarah Pan $$$$