Structure for Benzene, (1-methylheptyl)-
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
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The Resolver thinks Mol
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.
Benzene, (1-methylheptyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-12"
cas.number:"777-22-0"
synonyms:"Benzene, (1-methylheptyl)-\nOctane, 2-phenyl-\n(1-Methylheptyl)benzene\n(2-Octyl)benzene"
method:"B3LYP/6-31G*"
dipole.moment:"0.3283 debye"
electronic.energy:"-546.760418135 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n30.2255 0.0039\n44.9087 0.0051\n46.7986 0.0046\n61.6681 0.0008\n96.4288 0.0213\n108.0651 0.0585\n131.3779 0.0020\n152.1542 0.0094\n193.2588 0.1714\n212.0875 0.1294\n234.1237 0.1671\n249.5190 0.0020\n264.9807 0.0872\n299.3939 0.2207\n332.3552 0.1520\n417.4594 0.0362\n419.7099 0.1807\n437.7003 0.1918\n510.5585 0.5961\n557.1168 8.9552\n607.6864 0.8172\n636.0781 0.0176\n716.6441 25.8461\n740.3676 4.2170\n750.9954 0.2929\n777.9701 17.7739\n783.8097 4.3547\n804.6418 0.8981\n859.6227 0.0133\n884.4889 0.2386\n898.3532 1.8729\n913.1517 0.3431\n923.6078 1.9232\n964.5138 0.0136\n981.6074 0.2760\n992.1700 0.1260\n1007.9795 2.0115\n1017.9688 0.3356\n1031.6059 4.5732\n1045.9374 1.9672\n1054.2746 3.6849\n1063.1933 0.8489\n1068.6852 0.4642\n1074.6685 0.3535\n1106.6589 2.5813\n1124.8519 7.8243\n1147.6707 1.2271\n1191.5452 1.0664\n1192.4577 0.2930\n1216.6453 0.0388\n1231.2583 0.0172\n1244.2794 2.1914\n1258.9892 1.5042\n1293.7493 0.2436\n1309.1542 0.9464\n1335.2319 0.9658\n1336.4511 2.3705\n1345.2037 0.4426\n1351.6563 0.1084\n1365.2786 0.7714\n1374.3315 1.8810\n1383.5374 1.5366\n1402.1317 0.4204\n1418.6252 1.2882\n1424.6925 1.1279\n1441.4250 1.3739\n1443.0167 3.8918\n1502.0579 5.7136\n1510.2314 0.2591\n1515.6041 0.1203\n1517.4835 0.1626\n1526.2946 0.5405\n1529.7150 5.6697\n1530.0635 0.5399\n1533.3462 7.2939\n1537.2610 0.1300\n1544.7243 3.1387\n1546.9655 13.0537\n1642.8087 1.2724\n1664.2328 6.8453\n3010.5848 1.8833\n3012.9062 0.7419\n3017.1373 7.1777\n3018.7127 5.0826\n3026.6338 6.0707\n3030.3846 121.8875\n3032.3041 9.5724\n3040.9661 42.1483\n3043.1448 7.1431\n3050.3427 16.9443\n3053.6417 2.2100\n3065.7160 11.3532\n3079.5097 123.4799\n3105.3843 69.2608\n3110.4769 45.0687\n3115.3484 32.2219\n3124.3530 43.0968\n3171.1133 10.2781\n3176.9692 2.4344\n3187.3288 12.1278\n3194.9228 48.0140\n3206.9501 23.8515"
rotational.constants:"1.88322 GHz\n0.19221 GHz\n0.18827 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C777220): 206 ms
reading 36 atoms
ModelSet: haveSymmetry:false haveUnitcells:false haveFractionalCoord:false
1 model in this collection. Use getProperty "modelInfo" or getProperty "auxiliaryInfo" to inspect them.
Default Van der Waals type for model set to Babel
36 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Benzene, (1-methylheptyl)-
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IR frequencies derived from structure calulation
IR frequencies derived from the computation which produced the structure are shown in the plot below. These data are not adjusted for any expected biases in the computational method.
Notice: A plot could not be displayed here becuse plotting data currently requires a JavaScript and HTML 5 canvas enabled browser.
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Frequency (cm-1)
Intensity (km/mol)
The interactive plot requires a browser with JavaScript and HTML 5 canvas support.
Select a region with data to zoom. Select a region with no data or click the mouse on the plot to revert to the orginal display.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
The following components were used in generating the plot:
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- Selection (distributed with Flot)
- Axis labels
Additonal code used was developed at NIST: plot-data.js.
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Note: Numeric values for the IR frequencies are avialable in the SD file.
Additional information about this structure
| Owner: | Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| Computation date: | 2013-11-12 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -546.760418135 hartree |
| Dipole moment: | 0.3283 debye |
| Rotational constants: | 1.88322 GHz 0.19221 GHz 0.18827 GHz |