Structure for 2,6-Dichlorocinnamic acid
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=C5345891)
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The Resolver thinks Mol
2-Propenoic acid, 3-(2,6-dichlorophenyl)-
NIST 11071316233D 1 1.00000 -1417.40375
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
2-Propenoic acid, 3-(2,6-dichlorophenyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-07"
cas.number:"5345-89-1"
synonyms:"2-Propenoic acid, 3-(2,6-dichlorophenyl)-\nCinnamic acid, 2,6-dichloro-\n2,6-Dichlorocinnamic acid\nNsc 1762"
method:"B3LYP/6-31G*"
dipole.moment:"2.8868 debye"
electronic.energy:"-1417.40375095 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n38.5720 2.0417\n55.7833 0.3199\n72.7849 0.1587\n135.1011 0.3227\n143.1861 0.8982\n200.4093 0.0148\n203.0914 0.2089\n247.3404 1.5966\n282.9330 0.1378\n322.9986 1.7930\n391.1425 4.4028\n414.8242 5.5089\n446.9539 14.7357\n513.4890 4.5678\n539.3354 2.4451\n558.1630 5.6886\n601.7184 46.7603\n617.2477 71.3920\n681.4685 10.4410\n714.6457 13.5574\n757.2033 31.6298\n781.4585 95.4345\n790.7027 31.7019\n860.7640 8.9651\n898.1140 5.5980\n906.8337 0.0244\n969.5069 21.3342\n978.8329 2.8988\n1029.9572 30.3107\n1094.6271 9.1893\n1108.7067 2.7185\n1164.7424 382.6832\n1182.3763 62.9056\n1210.8781 30.0029\n1252.4481 8.6294\n1288.4677 31.2861\n1315.7020 1.8829\n1363.1483 21.4446\n1402.0560 134.7138\n1468.4087 49.8219\n1477.7520 43.3924\n1606.2496 30.0488\n1634.5740 18.2696\n1709.2133 124.5258\n1821.9285 240.3074\n3196.5265 0.3092\n3208.3714 4.1621\n3231.2847 1.0960\n3235.7848 4.0234\n3249.4157 1.2349\n3694.5788 77.2457"
rotational.constants:"0.77236 GHz\n0.44025 GHz\n0.28742 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C5345891): 162 ms
reading 19 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
19 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
2-Propenoic acid, 3-(2,6-dichlorophenyl)-
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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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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: | 2013-11-07 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1417.40375095 hartree |
| Dipole moment: | 2.8868 debye |
| Rotational constants: | 0.77236 GHz 0.44025 GHz 0.28742 GHz |