Tricosanoic acid NIST 11071316233D 1 1.00000 -1054.67105 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 71 70 0 0 0 0 0 0 0 0999 V2000 1.3197 2.2638 0.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0031 0.9521 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2173 0.0652 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 0.5847 -0.3574 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 -1.4252 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1437 -2.3103 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 -3.8085 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -4.6996 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 -6.1987 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5983 -13.3658 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8997 -11.8645 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8490 -14.2491 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6519 -10.9783 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -9.4777 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -8.5890 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0163 -7.0891 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 -15.7509 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8048 -16.6309 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5111 -18.1331 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7674 -19.0098 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4779 -20.5123 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7364 -21.3862 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4508 -22.8887 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7103 -23.7611 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4182 -25.2597 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 2.7570 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9655 0.3827 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 0.2910 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 -1.7036 0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -1.6033 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.0268 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -2.1174 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -4.0929 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -3.9997 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 -4.4186 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5646 -4.5020 1.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -6.4809 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 -6.3953 -0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -13.6481 0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0805 -13.5697 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 -11.5842 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4131 -11.6599 1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5536 -13.9650 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3671 -14.0452 1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -11.2587 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 -11.1814 -0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6724 -9.1990 -0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 -9.2740 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -8.8695 0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -8.7896 -0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -6.8102 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -6.8879 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8506 -16.0371 0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0295 -15.9540 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5058 -16.3415 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3256 -16.4293 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8132 -18.4245 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9878 -18.3340 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 -18.7144 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2890 -18.8116 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7807 -20.8094 0.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9552 -20.7100 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4351 -21.0851 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2569 -21.1916 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7520 -23.1918 0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9316 -23.0844 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4098 -23.4563 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2268 -23.5685 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3371 -25.8540 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7454 -25.6018 0.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9380 -25.4902 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 16 1 0 10 11 1 0 10 12 1 0 11 13 1 0 12 17 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 1 26 1 0 3 27 1 0 3 28 1 0 5 29 1 0 5 30 1 0 6 31 1 0 6 32 1 0 7 33 1 0 7 34 1 0 8 35 1 0 8 36 1 0 9 37 1 0 9 38 1 0 10 39 1 0 10 40 1 0 11 41 1 0 11 42 1 0 12 43 1 0 12 44 1 0 13 45 1 0 13 46 1 0 14 47 1 0 14 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 17 53 1 0 17 54 1 0 18 55 1 0 18 56 1 0 19 57 1 0 19 58 1 0 20 59 1 0 20 60 1 0 21 61 1 0 21 62 1 0 22 63 1 0 22 64 1 0 23 65 1 0 23 66 1 0 24 67 1 0 24 68 1 0 25 69 1 0 25 70 1 0 25 71 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. > 2013-11-07 > 2433-96-7 > Tricosanoic acid 22Fa n-Tricosanoic acid > B3LYP/6-31G* > 1.4185 debye > -1054.67105067 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 6.7543 0.0112 11.6121 0.0242 15.2240 0.0280 23.6566 0.8275 26.9223 0.0603 29.4528 0.0223 32.5021 0.0031 47.8038 0.0037 50.1375 0.1159 52.0676 0.0254 68.7226 0.0182 72.8258 0.0243 80.0756 0.2490 90.9651 0.0202 91.6294 0.0111 94.4379 0.0348 112.9316 0.0455 115.5172 0.0278 117.4041 0.3109 133.6012 0.0304 135.6409 0.0036 151.2901 0.0226 152.8488 0.0017 156.4105 0.5984 165.1433 0.0091 165.9596 0.0011 173.2484 0.0009 175.3848 0.0007 183.2114 0.2241 203.1466 0.5087 249.4514 0.0220 251.1879 0.6067 268.8789 0.4304 304.0964 0.3792 341.4212 1.2859 362.1178 0.8742 398.1976 0.3785 424.5493 2.6630 449.6203 0.1273 478.0532 5.8512 491.5370 0.1373 514.0776 7.0392 522.8971 13.6507 523.6265 4.9533 532.6316 7.8046 635.1096 30.5499 678.0977 93.4172 736.3348 5.2589 737.0140 0.4388 737.2826 1.0632 737.7568 9.2489 738.0980 4.6074 740.8635 0.1941 746.2994 2.4549 755.1794 0.7333 768.1150 2.5362 785.1826 0.7945 807.2040 2.2601 831.5964 0.6777 859.2862 1.6810 883.7181 5.1256 888.9945 0.3939 904.6801 1.5388 919.9421 1.0448 951.3699 0.1654 981.6754 0.2752 982.4765 0.5579 984.3663 0.0792 995.6484 1.0857 1003.4514 0.2335 1012.0361 0.0668 1014.9570 2.7853 1025.0983 0.7713 1037.6096 1.3720 1039.2007 0.2673 1045.3932 3.9643 1054.5813 0.2093 1062.2850 0.0437 1064.8461 0.4024 1068.1228 4.6222 1072.6852 0.1337 1074.0304 1.1031 1074.3767 1.5222 1075.4958 0.1434 1076.3218 0.2516 1076.8832 0.1063 1078.9314 0.0618 1081.5199 4.6670 1105.9243 13.8389 1131.5018 25.5490 1150.6703 4.5732 1152.9985 2.6772 1166.6657 242.7967 1219.5001 0.0147 1224.8647 0.6102 1227.4650 0.0367 1239.4226 2.3217 1240.8478 5.6932 1254.6503 0.0878 1257.3454 2.8143 1270.5600 0.1995 1273.7787 8.9307 1286.4575 0.0563 1289.6301 2.7685 1301.6784 0.0329 1304.9421 3.8516 1315.6166 0.0981 1320.0166 0.3225 1327.6959 0.0149 1335.1379 0.2727 1336.5910 0.1443 1337.3480 0.1258 1339.5786 0.0014 1341.6244 0.0099 1345.0553 0.0927 1346.5796 0.0604 1349.8561 0.2447 1350.3775 5.6117 1351.1812 0.2516 1353.9641 0.0052 1354.7949 0.0202 1356.7029 0.0024 1356.9840 0.0460 1365.5163 3.6989 1380.1092 10.4527 1393.6697 4.5521 1405.5573 9.4685 1415.3661 3.5667 1422.6249 6.0298 1425.3595 0.0074 1426.5359 0.0956 1427.2995 0.9739 1428.1209 0.6550 1429.4347 0.2054 1429.5330 0.6462 1440.0991 42.2760 1440.7100 0.9721 1490.2864 13.2738 1511.2277 0.0243 1511.3198 0.0270 1512.1090 0.0474 1512.2859 0.0163 1513.3799 0.0273 1513.7767 0.2116 1514.8800 0.2160 1515.5752 0.0481 1516.3632 0.0511 1516.9867 0.0127 1518.7104 0.7470 1521.6289 0.1049 1524.9387 0.8799 1528.4355 0.1122 1529.6071 5.6949 1531.9653 0.9607 1535.3483 0.0788 1538.4411 1.1092 1541.1158 0.0516 1543.2818 1.7513 1544.8931 0.0899 1545.9561 8.4124 1847.2357 240.6723 3008.4305 0.1472 3008.4948 0.0218 3008.9360 0.0291 3009.2468 0.3535 3009.9943 1.1571 3010.2555 0.0008 3011.2305 0.8223 3011.7155 0.4400 3012.5647 0.8842 3013.6727 0.0442 3013.8788 2.9053 3014.6079 0.3069 3016.2760 0.0249 3019.0241 3.2312 3021.8416 0.1164 3024.5132 8.5025 3026.8076 6.5299 3028.5033 53.5048 3029.5589 503.7711 3030.1190 0.0207 3030.1491 0.4158 3030.3880 0.7378 3030.5268 0.1230 3031.2169 0.1143 3032.3201 0.5799 3033.8929 0.5284 3036.0654 0.8654 3038.9624 0.4830 3041.1740 44.5029 3042.5402 0.4694 3043.0753 4.6303 3046.9972 0.5693 3051.7346 0.3399 3055.2609 41.7161 3056.5760 2.4689 3061.2907 0.1134 3065.7133 9.4946 3069.4526 0.2211 3071.5372 6.9046 3074.1519 27.7209 3076.9733 0.2219 3078.9955 537.7332 3098.0648 68.0121 3105.8882 70.4653 3110.0975 45.9132 3685.8344 42.3907 > 2.88197 GHz 0.01695 GHz 0.01689 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$