Benzene, (1-methylheptyl)- NIST 11121313213D 1 1.00000 -546.76042 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 36 0 0 0 0 0 0 0 0999 V2000 8.0598 3.3797 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2850 2.8921 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2186 2.4737 -2.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3115 1.7774 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9167 4.6343 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7640 0.5303 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 1.9751 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5608 5.1555 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8653 -0.4818 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0242 0.9657 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4301 6.4021 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4899 -0.2684 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0691 6.9284 2.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9365 8.1725 2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3318 3.5826 0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6965 2.5643 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6831 3.7404 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 2.1192 -3.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8389 3.3117 -2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8909 1.6626 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7081 4.4278 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2931 5.4279 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 0.3450 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 2.9342 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7724 5.3809 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1719 4.3580 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 -1.4396 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9561 1.1452 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2222 6.1753 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8210 7.1987 0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 -1.0570 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2778 7.1569 3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6773 6.1325 2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3771 8.5232 3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7588 7.9662 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3481 8.9976 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 1 0 2 3 1 0 2 4 1 0 5 8 1 0 8 11 1 0 11 13 1 0 13 14 1 0 4 6 1 0 6 9 2 0 9 12 1 0 12 10 2 0 10 7 1 0 4 7 2 0 1 15 1 0 1 16 1 0 2 17 1 0 3 18 1 0 3 19 1 0 3 20 1 0 5 21 1 0 5 22 1 0 6 23 1 0 7 24 1 0 8 25 1 0 8 26 1 0 9 27 1 0 10 28 1 0 11 29 1 0 11 30 1 0 12 31 1 0 13 32 1 0 13 33 1 0 14 34 1 0 14 35 1 0 14 36 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. > 2013-11-12 > 777-22-0 > Benzene, (1-methylheptyl)- Octane, 2-phenyl- (1-Methylheptyl)benzene (2-Octyl)benzene > B3LYP/6-31G* > 0.3283 debye > -546.760418135 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 30.2255 0.0039 44.9087 0.0051 46.7986 0.0046 61.6681 0.0008 96.4288 0.0213 108.0651 0.0585 131.3779 0.0020 152.1542 0.0094 193.2588 0.1714 212.0875 0.1294 234.1237 0.1671 249.5190 0.0020 264.9807 0.0872 299.3939 0.2207 332.3552 0.1520 417.4594 0.0362 419.7099 0.1807 437.7003 0.1918 510.5585 0.5961 557.1168 8.9552 607.6864 0.8172 636.0781 0.0176 716.6441 25.8461 740.3676 4.2170 750.9954 0.2929 777.9701 17.7739 783.8097 4.3547 804.6418 0.8981 859.6227 0.0133 884.4889 0.2386 898.3532 1.8729 913.1517 0.3431 923.6078 1.9232 964.5138 0.0136 981.6074 0.2760 992.1700 0.1260 1007.9795 2.0115 1017.9688 0.3356 1031.6059 4.5732 1045.9374 1.9672 1054.2746 3.6849 1063.1933 0.8489 1068.6852 0.4642 1074.6685 0.3535 1106.6589 2.5813 1124.8519 7.8243 1147.6707 1.2271 1191.5452 1.0664 1192.4577 0.2930 1216.6453 0.0388 1231.2583 0.0172 1244.2794 2.1914 1258.9892 1.5042 1293.7493 0.2436 1309.1542 0.9464 1335.2319 0.9658 1336.4511 2.3705 1345.2037 0.4426 1351.6563 0.1084 1365.2786 0.7714 1374.3315 1.8810 1383.5374 1.5366 1402.1317 0.4204 1418.6252 1.2882 1424.6925 1.1279 1441.4250 1.3739 1443.0167 3.8918 1502.0579 5.7136 1510.2314 0.2591 1515.6041 0.1203 1517.4835 0.1626 1526.2946 0.5405 1529.7150 5.6697 1530.0635 0.5399 1533.3462 7.2939 1537.2610 0.1300 1544.7243 3.1387 1546.9655 13.0537 1642.8087 1.2724 1664.2328 6.8453 3010.5848 1.8833 3012.9062 0.7419 3017.1373 7.1777 3018.7127 5.0826 3026.6338 6.0707 3030.3846 121.8875 3032.3041 9.5724 3040.9661 42.1483 3043.1448 7.1431 3050.3427 16.9443 3053.6417 2.2100 3065.7160 11.3532 3079.5097 123.4799 3105.3843 69.2608 3110.4769 45.0687 3115.3484 32.2219 3124.3530 43.0968 3171.1133 10.2781 3176.9692 2.4344 3187.3288 12.1278 3194.9228 48.0140 3206.9501 23.8515 > 1.88322 GHz 0.19221 GHz 0.18827 GHz > Gaussian 09, Revision D.01 > Katherine Hafner $$$$