13-Docosenamide, (13Z)- NIST 07091306433D 1 1.00000 -994.25400 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 67 66 0 0 0 0 0 0 0 0999 V2000 1.3530 7.9210 -0.9267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 6.6141 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 5.8059 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 6.1407 -0.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 4.3221 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 3.4712 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 1.9847 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3034 1.1242 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -0.3625 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1803 -7.3825 0.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 -5.9143 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 -8.1856 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2141 -5.0573 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3231 -3.5701 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2067 -2.7104 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 -1.2232 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5350 -9.5878 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3514 -8.8395 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8700 -9.3324 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0160 -9.0999 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8335 -8.3455 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4978 -8.6158 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3152 -7.8449 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0467 -10.0811 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5711 8.5256 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 8.3482 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 6.2374 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3085 5.9121 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 3.9555 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 4.2207 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2740 3.8562 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2721 3.5773 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 1.6002 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2131 1.8787 -1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2821 1.5092 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2831 1.2315 1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -0.7479 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -0.4698 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2644 -7.8236 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3411 -5.7659 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3105 -5.5448 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -9.2305 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 -5.1762 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -5.4442 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3129 -3.4601 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2988 -3.1862 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2191 -2.8192 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2308 -3.0956 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -0.8389 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -1.1145 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6281 -9.3002 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3248 -10.6679 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2613 -9.1243 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5611 -7.7594 -0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7781 -9.6226 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0797 -8.2532 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1073 -8.8203 1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8040 -10.1794 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7456 -8.6190 -1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0425 -7.2654 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5786 -8.3506 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 -9.6939 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2621 -8.0922 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 -6.7686 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9840 -9.8787 -0.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1865 -9.7853 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8818 -11.1656 -0.1504 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 2 0 11 13 1 0 12 23 1 0 13 14 1 0 14 15 1 0 15 16 1 0 17 18 1 0 17 19 1 0 18 20 1 0 19 24 1 0 20 21 1 0 21 22 1 0 22 23 1 0 1 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 11 40 1 0 11 41 1 0 12 42 1 0 13 43 1 0 13 44 1 0 14 45 1 0 14 46 1 0 15 47 1 0 15 48 1 0 16 49 1 0 16 50 1 0 17 51 1 0 17 52 1 0 18 53 1 0 18 54 1 0 19 55 1 0 19 56 1 0 20 57 1 0 20 58 1 0 21 59 1 0 21 60 1 0 22 61 1 0 22 62 1 0 23 63 1 0 23 64 1 0 24 65 1 0 24 66 1 0 24 67 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. > 2013-07-09 > 112-84-5 > 13-Docosenamide, (13Z)- 13-Docosenamide, (Z)- Erucamide Adogen 58 > B3LYP/6-31G* > 3.6528 debye > -994.254004687 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 7.6078 0.0697 15.1460 0.1433 21.1104 0.9519 22.5706 7.0603 25.5242 2.3737 38.8943 0.5806 45.9702 0.0535 46.8519 0.6139 50.3786 0.3637 60.5416 0.3073 64.8534 0.2206 72.3495 1.0009 93.8165 0.4382 102.2815 0.0815 104.3635 0.2752 108.3386 0.8233 112.3617 0.1387 135.6914 0.4512 142.8234 0.3902 144.9080 0.9982 150.1780 0.2193 160.8413 0.0884 161.9024 0.0238 169.2401 0.1480 170.1513 0.2032 184.9886 1.9452 212.3815 221.3159 217.8290 7.1718 243.9721 1.7605 258.5167 0.0033 275.6967 0.1899 288.9138 2.9710 321.1357 0.2348 345.8500 0.9291 387.8261 0.3809 412.2053 1.4579 438.9730 0.4852 449.4894 0.7051 477.2142 0.3352 495.0702 2.3609 498.7061 0.8282 525.8771 6.9044 538.8797 0.8405 581.6518 9.6659 620.0403 18.3053 676.3087 7.1093 738.6664 6.2554 738.8022 0.6092 739.3758 4.6952 742.0008 0.4699 743.3131 1.4582 756.4102 0.2464 760.4833 22.5091 762.7548 6.6331 784.5104 0.7634 806.8803 0.2428 826.6093 1.0760 862.7911 2.6994 875.1562 0.9573 885.5308 1.0105 904.4029 1.6417 927.3663 0.3707 944.6113 0.8258 963.7294 0.9570 991.3836 1.3776 992.8092 1.4690 999.4754 0.3383 1001.4724 0.4421 1014.5089 0.6553 1018.8760 0.5116 1024.5334 0.7011 1029.9491 2.2491 1042.1833 0.8363 1046.0517 1.0590 1054.7560 0.3550 1060.0832 0.7944 1061.2001 1.5574 1067.1239 1.1347 1070.6548 2.5746 1071.8187 0.6080 1073.2406 1.2650 1073.5585 0.1933 1077.3525 1.0624 1080.3628 1.8807 1098.3454 1.4015 1121.5201 0.0149 1129.0431 0.1925 1147.3536 1.9223 1148.5761 1.9523 1194.8726 0.3026 1228.9565 6.6309 1230.1459 2.7512 1234.6335 0.2402 1246.2891 5.6488 1254.2836 6.6604 1262.4797 0.9239 1270.6201 0.1211 1281.1068 20.7960 1291.4201 3.9339 1293.3853 0.3096 1307.2857 5.6799 1308.7345 18.1892 1315.5877 2.9087 1322.1551 3.3210 1331.1174 40.7724 1338.1954 3.2344 1338.5772 0.9686 1339.1757 0.2861 1341.9211 0.2468 1343.3535 3.0335 1345.2778 1.2255 1346.3940 1.8751 1353.8083 0.3895 1354.2751 0.3432 1354.6514 0.9882 1357.1773 0.0144 1365.5631 11.5997 1380.1161 1.7590 1389.6528 20.3599 1407.5247 11.7563 1409.6404 5.5795 1420.8516 11.9003 1424.2345 0.6749 1425.9616 4.8923 1426.4677 0.6099 1427.5172 2.8267 1430.8947 35.4178 1441.3252 1.0011 1456.5121 16.1457 1497.7065 5.9794 1505.3263 0.2340 1512.8993 0.1977 1513.0295 0.0534 1513.2167 0.0935 1514.1636 0.0354 1515.7051 0.2736 1516.4895 0.2988 1517.1217 0.1424 1517.8568 0.4913 1521.3821 1.1805 1524.1062 0.1114 1528.5145 0.3775 1531.3018 5.7296 1532.2507 1.0927 1535.6480 1.8683 1539.5626 0.0810 1541.6532 0.1484 1544.5626 4.5329 1545.7346 4.9850 1646.1005 118.0510 1743.3053 0.5173 1805.2187 256.0496 3007.8526 1.7655 3007.9115 14.7597 3009.4358 4.2780 3009.8464 4.1476 3011.0699 8.1349 3011.4464 0.3487 3012.0993 2.3056 3013.7743 1.2236 3014.1176 8.3851 3014.3964 1.4551 3019.7546 0.2668 3020.0011 5.8718 3025.1000 5.0850 3025.3584 23.4973 3026.6941 0.3430 3028.9522 183.5805 3029.5692 172.2961 3030.9565 1.1013 3031.5851 3.9494 3031.6281 2.2548 3033.6972 17.5167 3035.1348 5.7562 3038.8629 0.3188 3041.2600 44.7660 3044.1501 2.5163 3045.9181 48.1182 3050.9956 3.8144 3056.0508 4.8477 3060.1625 10.2804 3063.4356 17.8726 3065.4649 3.2515 3068.4814 3.0124 3074.2569 103.0286 3076.1934 104.8452 3082.0536 174.3894 3092.3559 62.5972 3104.0174 49.8892 3106.1276 70.1695 3110.3835 45.6691 3120.5235 16.8246 3144.4852 62.7569 3587.1507 30.3355 3714.1196 25.5636 > 0.40267 GHz 0.02460 GHz 0.02339 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$