Structure for Benzenemethanol, 4-chloro-α-phenyl-
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 opening url https://webbook.nist.gov/cgi/inchi?Str3File=C119562
The Resolver thinks Mol
NIST 08011214463D 1 1.00000 -1037.41821
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:"2012-08-01"
cas.number:"119-56-2"
method:"B3LYP/6-31G*"
dipole.moment:"2.7053 debye"
electronic.energy:"-1037.41820517 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n26.5686 0.1697\n37.9756 0.0752\n56.2804 0.7674\n106.5190 0.5566\n171.2443 0.1720\n183.3949 1.1002\n251.1704 6.2857\n277.4443 45.1931\n308.5342 0.1621\n313.9414 42.3229\n342.5994 71.8657\n401.8776 5.2666\n417.2234 0.1600\n424.3921 2.6802\n485.7075 14.8958\n507.8039 17.1265\n562.2183 6.2529\n630.2242 13.2544\n633.3141 5.8449\n646.2138 1.0582\n686.8544 5.2638\n717.1242 33.7831\n737.3824 8.3338\n782.3883 28.6020\n794.8823 24.9416\n846.4868 0.3913\n861.2606 12.5843\n863.9314 1.1913\n880.7180 33.4957\n935.1987 2.8011\n965.2830 0.5403\n971.6946 0.0936\n983.9222 0.3456\n998.8171 0.7702\n1018.8117 1.8183\n1029.7453 55.7775\n1046.7985 63.9360\n1060.7895 15.7512\n1109.8597 50.8489\n1112.1925 2.8325\n1137.8406 1.8987\n1193.9925 0.1527\n1199.7432 11.6049\n1211.0880 5.3410\n1215.1048 1.2321\n1226.1532 3.9796\n1249.0660 19.8880\n1314.2574 48.0911\n1330.9252 0.3461\n1341.0203 2.2653\n1365.1510 3.7339\n1379.6620 15.4799\n1425.8915 29.9970\n1444.3234 36.5788\n1501.9033 11.1413\n1535.8268 57.6941\n1544.7934 6.8657\n1627.8327 2.2606\n1643.8456 1.0786\n1652.7350 7.4499\n1663.2930 1.3575\n3053.7350 19.4322\n3179.5491 5.3284\n3182.9964 1.5573\n3192.0893 8.5613\n3194.4388 8.8427\n3200.5613 34.7522\n3211.2694 21.8778\n3214.8815 1.3425\n3223.1139 5.0212\n3229.5223 3.7675\n3725.7253 14.3337"
rotational.constants:"1.29047 GHz\n0.24613 GHz\n0.22447 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Daniel Du"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C119562): 99 ms
reading 26 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
26 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: | 2012-08-01 |
| Contributor(s): | Daniel Du |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -1037.41820517 hartree |
| Dipole moment: | 2.7053 debye |
| Rotational constants: | 1.29047 GHz 0.24613 GHz 0.22447 GHz |