Tetradecanoic acid, 1-methylethyl ester NIST 06301315093D 1 1.00000 -818.79141 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 53 52 0 0 0 0 0 0 0 0999 V2000 2.6628 -0.7826 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 0.0220 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 1.3845 0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 0.0287 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 2.1504 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0587 3.5280 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6104 1.7738 -0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1325 4.4603 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 5.8490 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9067 6.7969 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 8.1894 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 9.1404 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 10.5342 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9682 11.4875 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 12.8825 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9875 13.8378 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1055 15.2338 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 16.1905 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1116 17.5828 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 -0.7408 2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 -1.8313 1.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5858 -0.3935 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 -0.3418 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 0.6194 -1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 -0.9936 -1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 0.4490 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7071 3.3962 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 3.9534 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 4.5535 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8588 3.9974 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 5.7479 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 6.3016 0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 6.8965 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 6.3452 -0.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 8.0901 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0306 8.6377 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 9.2383 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 8.6930 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 10.4371 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 10.9791 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5824 11.5831 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 11.0437 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 12.7879 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 13.3245 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 13.9308 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 13.3969 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 15.1424 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 15.6747 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 16.2818 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 15.7514 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7572 18.2411 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 17.5281 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 18.0622 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 3 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 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 1 20 1 0 1 21 1 0 1 22 1 0 2 23 1 0 4 24 1 0 4 25 1 0 4 26 1 0 6 27 1 0 6 28 1 0 8 29 1 0 8 30 1 0 9 31 1 0 9 32 1 0 10 33 1 0 10 34 1 0 11 35 1 0 11 36 1 0 12 37 1 0 12 38 1 0 13 39 1 0 13 40 1 0 14 41 1 0 14 42 1 0 15 43 1 0 15 44 1 0 16 45 1 0 16 46 1 0 17 47 1 0 17 48 1 0 18 49 1 0 18 50 1 0 19 51 1 0 19 52 1 0 19 53 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. > 2013-06-30 > 110-27-0 > Tetradecanoic acid, 1-methylethyl ester Myristic acid, isopropyl ester 1-Methylethyl tetradecanoate Bisomel > B3LYP/6-31G* > 1.6232 debye > -818.791410529 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 14.3549 0.0095 18.8514 0.0740 22.5764 0.2199 31.4589 0.0116 44.1065 0.0518 51.4960 0.1831 59.9411 0.3768 76.3389 1.3286 81.3037 0.0089 93.2066 0.3636 100.2026 0.2672 118.6537 0.2949 120.4036 0.6377 125.5070 0.2800 147.0917 0.4426 152.2980 0.0444 157.7255 0.8447 170.6103 0.1021 175.1760 0.0149 214.8135 3.1539 224.6192 0.2987 250.5814 0.1051 250.9441 0.5306 262.4169 0.0966 278.8967 6.7951 331.0674 1.1964 350.7315 1.8234 400.8579 3.4233 416.2077 3.2356 425.5042 3.3504 459.5702 0.9447 493.8745 0.7353 500.8276 0.5121 528.0909 0.6880 586.8289 4.0106 716.2265 3.4389 736.9860 2.2469 738.2745 6.9102 738.8489 1.6958 745.6771 0.0150 762.3038 1.6164 790.9171 0.2678 829.9730 1.7860 836.3778 6.6519 876.0769 0.2638 904.8566 1.5034 911.3684 8.1403 926.7271 1.1559 948.1494 0.6330 960.7686 6.4413 967.7791 9.0839 978.5542 0.1065 991.0761 2.8198 1000.0753 0.1762 1020.6283 3.8105 1027.3692 0.4464 1039.8428 0.6035 1053.0214 2.5961 1067.1773 0.0157 1067.6006 2.0984 1072.2935 0.1704 1073.0994 0.1226 1075.1708 0.6623 1079.3365 0.3026 1113.8579 5.0878 1147.0320 0.8407 1151.2375 28.1320 1153.5763 152.0344 1174.8301 12.0029 1205.8648 320.6919 1218.5228 2.3951 1222.2000 0.0185 1237.3012 25.8052 1241.0805 0.2495 1266.7656 28.7942 1267.1720 22.4869 1294.0027 0.0957 1296.2537 30.2786 1318.3155 0.1531 1324.9279 47.0338 1335.1183 0.0010 1339.6128 0.0144 1342.4833 0.2746 1349.7592 0.0063 1351.7892 0.7278 1352.6912 24.9676 1357.8082 0.0855 1358.8102 0.0452 1375.0080 18.6212 1383.6714 14.7989 1397.9282 7.7995 1405.8894 4.5572 1419.1921 16.5720 1424.7814 0.1134 1427.0674 3.0637 1427.8862 1.1899 1431.5829 15.8101 1432.2365 25.2025 1442.2547 0.9870 1448.5069 4.4229 1490.7738 11.8905 1512.3627 0.1162 1512.6800 0.0051 1513.0592 1.4802 1514.3864 0.3734 1515.0481 0.2295 1517.0205 0.2688 1517.6346 1.2823 1518.1701 0.2190 1522.8348 0.9362 1526.8622 2.9375 1528.4276 0.5690 1530.2845 5.7014 1534.0884 0.6843 1539.1304 1.1679 1541.6914 8.7752 1543.0719 0.3407 1545.6207 5.8727 1814.8532 181.0381 3009.4819 0.2801 3009.9771 0.0857 3010.5799 2.8859 3012.2974 0.9267 3013.2854 0.0692 3014.4099 1.9228 3017.7228 4.6831 3022.6759 0.4476 3026.9640 24.9468 3029.4274 259.2150 3030.6269 0.6358 3031.2011 0.2869 3032.6867 1.0569 3035.4753 0.8955 3040.2902 1.0388 3041.2695 44.2940 3042.5226 4.6821 3048.0182 1.1638 3054.6815 34.5211 3054.8783 21.6615 3056.5368 0.7546 3059.4432 20.8755 3064.4724 13.2454 3069.7576 0.3076 3072.8556 3.0181 3077.9455 256.7414 3095.3427 0.6582 3097.5994 69.5811 3105.8331 70.7811 3110.2593 45.7510 3120.9448 3.7302 3131.7636 49.6833 3134.7936 29.6716 3146.5621 17.9668 > 2.73715 GHz 0.04525 GHz 0.04497 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$