Propane, 1,1'-thiobis[2-methyl- NIST 06181308563D 1 1.00000 -713.89679 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 27 26 0 0 0 0 0 0 0 0999 V2000 1.7107 0.0495 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 0.9468 0.0232 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4498 -0.5006 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 1.0097 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9295 -0.0795 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4820 1.8659 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 0.2083 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3038 0.6957 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8194 -1.3221 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7094 -0.5855 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -0.6068 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2189 -1.0950 0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 -1.1275 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 1.6817 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0992 0.5754 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 2.5485 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 2.4654 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 1.2317 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6632 0.8762 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8080 -0.3690 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9218 -0.4951 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3593 0.9909 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 1.6016 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1501 0.0750 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -1.0422 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5965 -1.8575 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6770 -2.0226 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 4 1 0 2 3 1 0 3 5 1 0 4 6 1 0 4 7 1 0 5 8 1 0 5 9 1 0 1 10 1 0 1 11 1 0 3 12 1 0 3 13 1 0 4 14 1 0 5 15 1 0 6 16 1 0 6 17 1 0 6 18 1 0 7 19 1 0 7 20 1 0 7 21 1 0 8 22 1 0 8 23 1 0 8 24 1 0 9 25 1 0 9 26 1 0 9 27 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. > 2013-06-18 > 592-65-4 > Propane, 1,1'-thiobis[2-methyl- Isobutyl sulfide Di(2-methylpropyl) sulfide Diisobutyl sulfide > B3LYP/6-31G* > 1.4653 debye > -713.896792028 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 25.1363 0.0401 30.4895 0.5188 77.3560 0.1250 99.0328 2.0870 114.1197 0.0084 209.3767 0.8574 214.8571 0.1675 224.8300 0.0625 228.5086 0.2565 251.9157 0.0207 258.4107 0.1236 332.8486 0.2133 354.8983 0.0053 406.7858 0.4065 408.6438 0.2537 433.8812 0.2531 435.9816 0.4554 744.6462 5.9307 773.1826 1.0681 820.4340 1.8776 830.3405 0.0621 880.4004 0.3731 899.6908 5.2081 944.0311 3.3052 944.4058 1.3909 964.6302 4.2006 968.5924 0.0935 976.7608 0.2926 977.0626 0.0845 1092.4660 0.1292 1107.0340 3.3478 1130.5159 0.0769 1152.3016 3.1902 1202.7623 20.2655 1204.9358 0.2496 1251.1122 1.7786 1253.4686 10.1643 1282.0690 36.1504 1312.0299 10.2265 1373.4248 1.5847 1380.7118 0.1280 1389.1085 5.2477 1391.8898 3.3716 1429.7066 3.6718 1430.1629 6.3322 1448.8049 10.8757 1450.2877 1.8249 1504.6777 12.4355 1509.5443 1.6867 1518.4327 0.9097 1518.9911 0.7803 1524.7625 3.3198 1526.8129 0.9535 1533.6789 6.5593 1534.3883 5.3571 1538.9786 8.7595 1539.5951 8.3802 3027.8273 3.5149 3027.9294 2.7003 3033.9512 17.5129 3034.8544 6.7273 3038.3675 19.9302 3038.5735 55.7308 3045.4753 63.1942 3045.7260 15.0221 3080.1982 28.2064 3084.6501 1.9610 3101.1275 13.1527 3101.1895 3.0271 3107.9615 72.2734 3108.0479 55.7660 3112.5249 48.3172 3112.9493 45.8471 3128.7723 41.1839 3129.0742 17.4132 > 3.47692 GHz 0.47492 GHz 0.45946 GHz > Gaussian 09, Revision D.01 > Michael Liou $$$$