Hexadecane, 1-bromo- NIST 06291316213D 1 1.00000 -3201.32737 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 50 49 0 0 0 0 0 0 0 0999 V2000 0.6715 0.0573 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 0.7268 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4875 1.0592 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2179 -0.2699 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.3986 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 -0.6000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 0.0669 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3087 -0.9328 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 -0.2666 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8541 -1.2666 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2356 -0.5995 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3994 -1.5992 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7793 -0.9292 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9434 -1.9294 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3194 -1.2428 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4533 -2.2562 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2280 -1.3663 0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -0.5988 -0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 -0.5994 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 1.3841 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 1.3846 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 0.5500 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4516 1.7070 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 1.7076 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -0.9269 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -0.9274 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 1.0555 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6838 1.0560 -0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6780 -1.2568 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6779 -1.2574 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 0.7237 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2308 0.7242 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -1.5896 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -1.5901 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7766 0.3902 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7767 0.3906 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7684 -1.9233 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7683 -1.9237 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3214 0.0571 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3215 0.0575 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3145 -2.2557 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3145 -2.2561 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8658 -0.2734 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8658 -0.2731 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8603 -2.5845 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8603 -2.5848 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4141 -0.5947 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4142 -0.5944 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4513 -2.8860 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4513 -2.8862 0.8904 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 4 5 1 0 5 6 1 0 6 7 1 0 7 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 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 9 35 1 0 9 36 1 0 10 37 1 0 10 38 1 0 11 39 1 0 11 40 1 0 12 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 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2013-06-29 > 112-82-3 > Hexadecane, 1-bromo- 1-Bromohexadecane 1-Hexadecyl bromide Cetyl bromide > B3LYP/6-31G* > 2.5249 debye > -3201.32736746 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 8.8946 0.0186 16.8431 0.0870 17.7758 0.3736 31.2774 0.0009 45.0663 0.2261 50.0882 0.3871 62.9875 0.0547 81.3561 0.2168 84.8437 0.2889 95.8422 0.0424 109.2383 0.0886 112.4781 0.1827 127.0621 0.0133 140.1255 0.0911 142.7321 0.3874 153.9568 0.0073 161.6838 0.0528 171.4612 0.0083 176.8612 0.0132 200.7858 0.7996 222.6638 0.4395 254.6821 0.0013 281.9691 0.3169 317.2506 1.2518 364.6895 0.1297 403.3042 1.5439 444.9385 0.9988 472.5513 0.4197 510.1666 0.5721 519.4903 0.1598 648.8776 32.7798 736.5897 0.6869 736.7383 5.0372 737.7433 4.8045 740.9037 0.3921 746.6840 2.0809 756.6477 0.1121 773.9749 0.7872 798.6249 0.0026 834.7105 0.4769 873.6673 0.0000 905.4047 1.4905 916.2083 0.4335 959.4892 0.0041 984.5535 0.3042 989.5814 0.6350 1001.0949 0.3721 1005.2347 0.4412 1018.5438 0.9538 1032.1670 0.0152 1038.6504 0.0419 1047.0763 2.0170 1055.2656 0.8899 1066.0916 0.0643 1068.9832 0.2644 1071.7525 0.0475 1072.2972 0.1762 1074.7442 0.0094 1075.0830 0.0026 1082.9007 0.2953 1091.5001 0.6211 1119.9117 0.3329 1152.4555 1.5607 1219.7884 0.0432 1223.3658 16.1343 1232.3577 0.0245 1240.9736 5.2024 1252.0681 0.1148 1263.4609 13.3956 1274.3375 0.1236 1287.2703 4.7729 1296.1993 0.0720 1311.2042 10.7710 1315.4704 0.2603 1330.0802 0.0189 1334.8227 4.0160 1338.2973 0.0135 1339.4618 0.2098 1344.4440 0.0058 1347.1425 0.1655 1352.4820 0.0444 1354.1480 0.0345 1357.5806 8.0662 1358.1034 0.0051 1358.6041 0.0395 1378.8810 2.0136 1396.9997 3.7559 1411.2494 0.2466 1420.9520 0.3325 1425.4568 0.0447 1426.0516 0.5824 1428.5576 0.0063 1429.0124 0.0624 1443.4004 1.0151 1511.4217 0.0689 1511.6191 0.0160 1512.4441 0.1310 1513.3887 0.0580 1514.1996 0.2502 1515.9036 0.1102 1516.2816 0.0320 1517.7086 0.6644 1519.5069 0.1149 1523.6632 0.2962 1528.3248 0.2535 1531.3337 5.7334 1533.0031 0.5466 1537.2700 0.2439 1540.8298 1.3174 1543.5225 0.1070 1545.2208 6.9700 3008.6691 0.0879 3008.9291 0.0772 3010.2505 0.4368 3010.5543 0.1500 3012.2382 0.2275 3013.0937 0.1677 3014.1861 0.3561 3016.4542 2.4820 3018.0352 0.0359 3021.4524 2.4110 3025.1015 2.5098 3027.8867 9.3045 3029.1895 372.2452 3029.3499 0.0038 3029.7657 0.0139 3030.8998 0.0000 3032.9793 0.1036 3036.1303 0.0736 3040.1679 0.4322 3041.1484 43.4615 3044.6130 0.4582 3050.5574 0.1193 3054.4930 23.6960 3057.1614 1.7759 3063.6166 0.5859 3069.5160 14.0076 3074.5386 11.9570 3078.0232 346.1342 3096.3338 48.4717 3105.3414 70.0971 3110.3552 45.5824 3111.9763 17.3194 3175.9537 11.3509 > 4.39926 GHz 0.03276 GHz 0.03262 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$