Structure for Perfluoro(methylcyclohexane)
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C355022)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C355022
The Resolver thinks Mol
NIST 07061519423D 1 1.00000 -1664.46142
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:"2015-07-06"
cas.number:"355-02-2"
method:"B3LYP/6-31G*"
dipole.moment:"0.1290 debye"
electronic.energy:"-1664.46142434 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n42.7634 0.0004\n62.2015 0.1003\n78.7787 0.1172\n118.4708 0.0547\n147.8999 0.1705\n171.4257 0.5433\n171.8853 2.3938\n178.3838 0.1714\n217.8947 0.1617\n240.9542 0.2305\n243.7058 0.7302\n257.0038 1.0882\n267.3017 0.0221\n272.2931 1.9533\n291.0956 4.5419\n291.5300 0.7597\n302.5956 0.0074\n309.5518 3.1382\n313.5039 0.7992\n323.8337 0.1442\n324.9342 0.0095\n332.9157 0.5938\n368.9540 0.0925\n394.3103 1.3065\n407.0169 3.2444\n460.9452 13.6432\n497.7820 15.9190\n535.4345 6.7673\n538.1078 1.1046\n584.2897 6.4022\n593.7968 0.2460\n627.6633 1.1373\n632.3654 17.9534\n643.0803 25.5463\n686.7051 2.6255\n725.1700 43.5351\n851.7802 0.7580\n878.2967 131.6703\n986.3731 269.7947\n1040.5208 108.8762\n1079.6138 7.7419\n1158.1813 24.3929\n1184.3528 42.4348\n1189.4970 1.1293\n1203.4543 2.1581\n1206.3150 108.7755\n1207.1693 24.9968\n1222.6466 38.4700\n1232.8884 89.6724\n1246.4209 227.3642\n1263.5613 76.1620\n1288.6968 173.6654\n1295.8898 305.9944\n1324.1304 302.3810\n1332.8416 63.4691\n1340.7863 111.6503\n1360.0783 36.3847"
rotational.constants:"0.48802 GHz\n0.32752 GHz\n0.26677 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C355022): 558 ms
reading 21 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
21 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
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Jmol script terminated
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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)
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:
- jQuery
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- Selection (distributed with Flot)
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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: | 2015-07-06 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1664.46142434 hartree |
| Dipole moment: | 0.1290 debye |
| Rotational constants: | 0.48802 GHz 0.32752 GHz 0.26677 GHz |