Butanoic acid, 2-bromo- NIST 06201314153D 1 1.00000 -2878.81144 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 14 13 0 0 0 0 0 0 0 0999 V2000 -0.0291 0.8920 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2851 1.6755 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0516 3.1772 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 3.6177 1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 4.1481 0.0457 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2073 4.8276 1.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3493 2.9745 2.4128 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -0.1790 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 1.0348 0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 1.1969 -1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9288 1.4772 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8268 1.3566 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5054 3.5697 -0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 5.0505 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 4 6 1 0 4 7 2 0 1 8 1 0 1 9 1 0 1 10 1 0 2 11 1 0 2 12 1 0 3 13 1 0 6 14 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. > 2013-06-20 > 80-58-0 > Butanoic acid, 2-bromo- Butyric acid, 2-bromo- (RS)-2-Bromobutyric acid (RS)-α-Bromobutyric acid > B3LYP/6-31G* > 1.8410 debye > -2878.81144031 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 59.9912 1.6617 108.9285 0.1656 155.6387 0.9171 182.7221 0.1273 210.2084 0.6789 285.6271 1.7859 307.4971 2.9734 478.9456 20.8833 541.2452 5.5893 618.6677 30.1638 670.5641 135.9983 775.7835 18.9528 792.3767 6.6100 873.8865 6.2216 944.0773 9.3964 1044.4562 2.8486 1113.0115 49.1465 1131.7688 19.7546 1171.0439 137.3787 1219.3252 82.1590 1291.9123 10.6337 1336.9390 6.4097 1382.5298 3.5384 1428.9412 35.0522 1436.9820 18.3856 1511.0022 4.9273 1526.9596 7.1811 1539.5748 6.7054 1844.5614 241.5805 3052.8791 24.2797 3080.4198 8.2050 3112.8644 9.8048 3126.3290 14.1656 3139.7900 19.6103 3148.1298 11.9846 3688.3717 60.2133 > 2.16551 GHz 1.24751 GHz 0.90101 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$