Structure for Cyclohexanemethanol, α,α,4-trimethyl-
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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C498817)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C498817
The Resolver thinks Mol
NIST 08101209303D 1 1.00000 -468.34555
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2012-08-10"
cas.number:"498-81-7"
method:"B3LYP/6-31G*"
dipole.moment:"1.4102 debye"
electronic.energy:"-468.345552046 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n50.0945 0.2459\n73.6578 0.6661\n177.8721 1.3593\n202.6844 0.8946\n213.0489 0.3172\n233.2809 0.0522\n244.4548 0.0262\n250.7566 3.6699\n285.1750 0.0601\n305.5582 3.0958\n327.9694 62.9163\n335.0831 38.6061\n359.3124 36.8360\n388.7816 1.7664\n430.8854 0.3168\n459.4612 0.4549\n470.7319 3.1564\n487.9030 6.7163\n525.2573 1.3995\n598.0707 4.9756\n771.9391 0.9716\n802.3044 0.0054\n809.1930 3.0703\n848.0874 1.0022\n906.6725 1.5885\n924.0448 3.0286\n937.9427 2.0845\n940.4041 2.6986\n957.8569 28.4546\n978.7995 4.8530\n1001.7767 1.7790\n1011.9745 0.8664\n1037.4708 6.3348\n1051.7418 0.6779\n1088.1632 0.5639\n1098.4260 6.3294\n1101.0346 6.4561\n1138.5254 20.0237\n1162.2902 6.3348\n1198.3054 12.2778\n1217.4319 13.2167\n1249.8723 42.8519\n1262.7224 3.5567\n1286.4035 9.7062\n1299.2795 2.1602\n1339.6202 18.9047\n1345.4165 2.1462\n1358.0847 1.5700\n1358.3009 0.7620\n1373.9830 24.1309\n1391.1848 7.7423\n1401.4578 1.2872\n1413.0857 1.4934\n1425.8270 0.5208\n1429.9204 16.0112\n1439.8926 1.1605\n1444.6394 8.9208\n1507.7533 0.6985\n1511.1667 0.3722\n1518.4486 1.2718\n1521.3039 3.4368\n1524.8552 1.6485\n1526.8963 5.8414\n1528.5072 4.2869\n1529.8711 3.6382\n1534.7574 1.5959\n1546.7775 6.7938\n2992.1387 11.6949\n2995.7630 0.9604\n3008.0386 31.3900\n3011.3914 0.4252\n3018.2182 66.7732\n3036.0031 50.2769\n3044.0241 14.2156\n3048.8211 10.7281\n3057.6462 55.8858\n3061.7498 37.7980\n3063.1373 26.2428\n3081.0663 52.1901\n3094.8793 35.4946\n3099.0066 63.9565\n3105.3308 36.5517\n3115.4104 33.3181\n3122.9501 6.2365\n3130.5679 56.1327\n3149.3872 22.5668\n3742.9545 4.9895"
rotational.constants:"2.27396 GHz\n0.59946 GHz\n0.54036 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C498817): 72 ms
reading 31 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
31 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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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.
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Frequency (cm-1)
Intensity (km/mol)
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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.
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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: | 2012-08-10 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -468.345552046 hartree |
| Dipole moment: | 1.4102 debye |
| Rotational constants: | 2.27396 GHz 0.59946 GHz 0.54036 GHz |