Pentanoic acid, octyl ester NIST 11121313213D 1 1.00000 -661.53171 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 41 40 0 0 0 0 0 0 0 0999 V2000 1.3115 19.0537 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6776 19.9497 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 21.4393 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8153 22.3319 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6023 23.8087 -0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 24.5464 -1.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 24.2797 0.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7711 25.9808 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0191 26.6266 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 28.1572 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1594 28.8283 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0650 30.3587 -0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3073 31.0298 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 32.5605 0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4602 33.2223 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4839 17.9960 1.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 19.3054 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 19.1687 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 19.6511 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7306 19.7856 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 21.7460 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4010 21.6114 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2309 22.0668 -1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 22.1946 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 26.3242 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 26.1967 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 26.2362 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 26.3251 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 28.5423 -1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 28.4477 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 28.4422 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0449 28.5363 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8994 30.7441 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 30.6497 0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 30.6455 1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 30.7382 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0509 32.9445 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3294 32.8520 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3634 34.3139 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 32.8839 2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 32.9785 0.4974 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 4 5 1 0 5 6 1 0 5 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 1 16 1 0 1 17 1 0 1 18 1 0 2 19 1 0 2 20 1 0 3 21 1 0 3 22 1 0 4 23 1 0 4 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 9 28 1 0 10 29 1 0 10 30 1 0 11 31 1 0 11 32 1 0 12 33 1 0 12 34 1 0 13 35 1 0 13 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 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 > 5451-85-4 > Pentanoic acid, octyl ester Valeric acid, octyl ester Ent 30577 Nsc 21870 > B3LYP/6-31G* > 1.5425 debye > -661.531710399 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 16.7014 0.0322 28.0263 0.4384 33.0247 0.6150 44.1164 0.2191 51.9417 0.5820 66.4984 0.0584 97.7609 0.4255 98.6253 0.6931 101.1389 0.0592 121.2888 1.0881 125.5791 0.5334 150.9546 0.0413 160.3853 0.1074 171.3108 0.8484 207.9106 0.8600 248.4206 0.0057 249.5744 0.0475 270.0550 2.1359 297.8727 0.6928 311.4046 2.0576 348.6185 19.1925 417.3496 2.7596 448.1102 0.5535 486.1633 0.6533 544.6300 0.1272 588.9703 5.0863 698.3431 6.4242 739.1131 4.8619 740.9675 6.0992 745.7609 0.3937 766.0004 2.0072 810.7330 0.5791 814.1712 0.9326 870.2406 2.5913 898.5799 1.5464 904.9895 0.8015 929.9236 6.3457 948.8933 3.1129 972.1013 4.3249 991.3051 21.3450 1003.9409 0.6512 1027.7177 3.9766 1046.9817 3.9293 1048.4161 3.8323 1055.3748 15.5921 1071.5811 0.1700 1074.1196 1.2695 1079.2975 0.9696 1086.4931 3.8737 1139.1511 22.2171 1141.3289 0.9681 1150.2681 10.1461 1202.3679 351.8067 1216.3005 84.2489 1240.9595 13.0231 1249.3086 0.1738 1255.1705 1.9228 1283.4530 2.2112 1304.0378 1.1986 1312.5923 73.0799 1323.2695 15.6533 1327.5648 0.9235 1341.5939 0.4245 1344.7803 0.1578 1347.0124 1.7008 1351.5749 0.0785 1355.2466 1.2357 1357.2723 1.6728 1391.4358 47.9135 1399.2205 32.0487 1423.0166 0.9513 1427.2767 0.2161 1429.5108 9.2207 1440.8325 0.6487 1441.4170 1.3815 1444.8069 9.3673 1491.1284 11.6024 1512.9386 4.1600 1514.1661 0.6242 1516.0190 3.1031 1516.2367 5.0059 1518.7016 0.2527 1524.1151 0.3155 1526.1317 0.4703 1529.6030 5.8250 1529.6612 5.8520 1532.4658 1.1902 1540.1676 0.4144 1541.3884 5.1742 1545.1241 4.9115 1819.1762 167.0125 3011.1754 1.2347 3013.4990 1.3793 3015.9953 0.7608 3022.7665 23.5634 3023.3477 11.2371 3029.0635 112.3632 3032.8614 3.8060 3038.1067 0.4350 3041.5309 41.4830 3042.0823 19.4893 3044.0911 9.2994 3045.0175 17.9714 3048.8842 10.2167 3049.1189 17.1455 3054.5773 42.9125 3062.1143 0.2724 3070.1009 0.1642 3074.4872 105.7538 3083.0724 34.8501 3094.5089 41.0089 3095.2656 22.0412 3106.2504 69.6422 3110.0824 72.1905 3110.9700 45.9434 3113.5408 42.3457 3139.2381 27.4172 > 1.76068 GHz 0.10880 GHz 0.10521 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$