Structure for 2-Hydroxy-4'-trifluoromethyl-4-methoxybenzophenone
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
Methanone, (2-hydroxy-4-methoxyphenyl)[4-(trifluoromethyl)phenyl]-
NIST 07051306323D 1 1.00000 -1103.40646
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Methanone, (2-hydroxy-4-methoxyphenyl)[4-(trifluoromethyl)phenyl]-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-05"
cas.number:"7396-90-9"
synonyms:"Methanone, (2-hydroxy-4-methoxyphenyl)[4-(trifluoromethyl)phenyl]-\nBenzophenone, 2-hydroxy-4-methoxy-4'-(trifluoromethyl)-"
method:"B3LYP/6-31G*"
dipole.moment:"5.6074 debye"
electronic.energy:"-1103.40645544 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n13.0862 0.2005\n25.6001 0.5337\n38.5921 0.2786\n63.6984 0.7173\n82.1331 1.8535\n92.6666 4.8976\n122.4819 1.1335\n146.0372 1.5575\n170.9681 0.7174\n201.6278 3.5519\n229.5808 1.1159\n230.8322 0.3199\n249.2080 0.2732\n258.2139 0.7576\n303.9365 10.5178\n328.7044 1.3068\n353.6163 1.1307\n366.2182 71.6071\n382.5046 24.7487\n400.5509 5.5292\n418.2964 0.7127\n435.6738 12.4156\n472.9096 2.1818\n479.2060 9.3466\n525.5469 3.9577\n560.1066 5.4441\n574.8649 0.2949\n595.5422 12.9359\n602.2648 21.9400\n617.2980 15.4687\n647.0768 0.8219\n652.9523 3.1129\n692.4365 13.8117\n703.7167 10.4877\n739.4920 13.6516\n749.7330 4.0110\n784.7079 20.6708\n788.4101 5.1635\n816.1760 8.8066\n830.5777 43.9982\n860.9365 1.9279\n877.6127 28.6880\n936.9727 66.0728\n963.9018 44.0624\n974.2326 5.2622\n977.4330 5.6989\n988.1304 9.6129\n1037.8289 27.3240\n1075.6705 21.9925\n1090.9420 109.6566\n1138.7397 98.0769\n1143.8169 85.1457\n1184.3492 0.7280\n1185.0458 222.1077\n1186.1564 47.8614\n1205.0637 57.8781\n1212.1429 57.4204\n1213.0040 157.4920\n1218.4710 6.7313\n1246.9554 167.7625\n1299.2321 342.9488\n1326.7046 510.8573\n1341.9686 162.7732\n1345.8635 86.7272\n1347.8778 68.0456\n1363.7859 6.1919\n1379.6988 5.8630\n1450.6505 30.6589\n1485.1144 58.2767\n1500.4746 16.8055\n1521.8602 6.4482\n1533.7612 48.9949\n1556.3335 25.2750\n1563.7368 13.5398\n1628.8665 14.1980\n1629.5292 32.6244\n1667.0970 433.6341\n1673.4126 46.6061\n1732.2691 157.1068\n3036.6613 57.9724\n3099.9533 35.9700\n3165.1070 24.0303\n3191.7146 5.8477\n3212.2406 4.9985\n3217.5098 0.7247\n3218.1102 1.0016\n3226.7702 7.3204\n3232.4028 3.9261\n3238.2703 9.5590\n3747.5180 47.0401"
rotational.constants:"0.85524 GHz\n0.11640 GHz\n0.10895 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C7396909): 301 ms
reading 32 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
32 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
Methanone, (2-hydroxy-4-methoxyphenyl)[4-(trifluoromethyl)phenyl]-
Script completed
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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: | 2013-07-05 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1103.40645544 hartree |
| Dipole moment: | 5.6074 debye |
| Rotational constants: | 0.85524 GHz 0.11640 GHz 0.10895 GHz |