Hexanoic acid, 2-bromoethyl ester NIST 11121313213D 1 1.00000 -3036.06524 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 26 25 0 0 0 0 0 0 0 0999 V2000 35.0495 0.0559 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 36.4070 0.7245 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8704 0.8489 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 37.5736 -0.0756 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 38.9223 0.5683 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 39.9218 -0.2003 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 39.1148 1.6196 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 41.2614 0.3223 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 41.8215 -0.0072 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 43.7080 0.5674 0.8020 Br 0 0 0 0 0 0 0 0 0 0 0 0 32.5151 0.1774 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 34.8986 -0.0800 -1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 35.0534 -0.9552 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 36.5656 0.8587 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 36.4120 1.7334 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 34.0229 0.9871 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 33.8642 1.8573 -0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 37.4610 -0.2096 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 37.6070 -1.0920 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 41.8376 -0.1706 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 41.2556 1.4017 -0.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 41.2992 0.5336 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 41.8157 -1.0790 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 31.6949 0.7679 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 32.3190 0.0565 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 32.4784 -0.8193 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 3 1 0 2 4 1 0 3 11 1 0 4 5 1 0 5 6 1 0 5 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 1 12 1 0 1 13 1 0 2 14 1 0 2 15 1 0 3 16 1 0 3 17 1 0 4 18 1 0 4 19 1 0 8 20 1 0 8 21 1 0 9 22 1 0 9 23 1 0 11 24 1 0 11 25 1 0 11 26 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. > 2013-11-12 > 6282-52-6 > Hexanoic acid, 2-bromoethyl ester 2-Bromoethyl hexanoate Nsc 6984 > B3LYP/6-31G* > 2.7563 debye > -3036.06524276 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 12.4750 0.0289 30.3296 0.0195 43.0155 0.6096 76.1070 0.8341 88.7375 1.5211 92.8549 0.9564 111.9349 0.2246 138.9822 0.2003 177.8470 2.4344 212.5797 0.8718 251.0410 0.0133 269.2750 5.4332 307.2698 12.3710 366.0403 6.9703 415.4317 12.1330 510.4899 2.1127 578.6191 2.9366 669.5746 21.4742 705.3627 17.9785 737.6168 6.1361 770.0913 0.7665 780.4560 4.9272 862.3566 4.1145 886.4694 6.2354 921.0484 1.5813 985.8433 0.2709 1000.4087 25.3178 1025.6695 4.5953 1032.0946 22.6423 1068.3103 5.9207 1073.3191 6.9793 1074.6155 10.0559 1142.5385 21.8985 1146.4204 1.1099 1188.1812 471.3234 1235.4266 23.1099 1240.8276 0.8413 1259.9592 5.6315 1289.8719 44.8394 1305.1230 0.0150 1338.9731 3.7108 1343.4353 0.0720 1348.8727 0.5894 1360.8253 66.6795 1410.2239 4.4534 1424.4423 9.5979 1433.6159 32.4951 1441.8373 1.1368 1489.0767 12.5972 1511.7959 11.9155 1514.5351 0.3306 1516.2645 9.2327 1518.5025 0.9888 1530.3683 5.8918 1531.0001 2.4509 1541.8583 4.4536 1825.2065 163.9092 3012.3460 13.7320 3029.1750 30.4047 3037.5852 4.5756 3042.4326 38.3207 3043.6583 3.1395 3055.5264 39.9471 3062.6266 20.3036 3071.8658 0.9942 3097.9938 30.0379 3107.3735 79.7692 3109.9935 12.6690 3113.1924 41.8238 3134.1709 10.1140 3167.5760 4.7218 3209.7090 2.5025 > 4.12521 GHz 0.15704 GHz 0.15491 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$