Structure for Ethenzamide
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=C938738)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C938738
The Resolver thinks Mol
NIST 07061521523D 1 1.00000 -554.79484
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:"938-73-8"
method:"B3LYP/6-31G*"
dipole.moment:"5.4022 debye"
electronic.energy:"-554.794839076 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n28.3271 0.2908\n60.9868 0.0041\n106.4159 0.1238\n139.0597 0.2176\n146.4801 0.4525\n213.6298 179.9441\n264.5239 22.3887\n271.8243 10.0030\n276.1641 22.9118\n332.7734 7.8197\n368.9671 4.9432\n411.5661 0.7305\n440.1726 0.5159\n537.4557 1.5531\n540.5761 3.0979\n616.6539 17.0946\n621.9126 0.2942\n626.4175 2.7044\n711.3924 9.2445\n746.3252 2.4852\n767.9307 62.5440\n791.9041 0.8480\n826.2730 10.3391\n845.3065 0.0710\n872.6834 0.1685\n946.1174 17.3108\n965.9422 1.2029\n1000.2864 0.9036\n1071.0965 53.3371\n1080.9774 9.5501\n1105.1654 13.6328\n1134.6328 4.4772\n1150.0397 23.6295\n1177.2717 25.7657\n1195.0507 4.0254\n1199.0300 18.9054\n1267.0893 217.2796\n1308.7845 32.8437\n1318.5562 0.3772\n1348.9901 13.7874\n1388.5262 188.6322\n1421.3476 10.7377\n1450.3390 34.1994\n1497.5856 59.6066\n1516.9449 6.2311\n1526.7818 77.0781\n1532.4726 8.4450\n1556.4747 2.1020\n1627.8331 169.6429\n1635.4275 61.1909\n1659.2030 15.4919\n1771.6412 325.3369\n3031.0434 30.1238\n3062.1421 14.4610\n3072.2166 27.3384\n3135.1199 22.2558\n3138.5820 28.5920\n3189.8140 6.5596\n3209.1684 21.1518\n3231.5352 5.5209\n3236.3997 11.4725\n3592.7183 49.7506\n3727.7935 103.2298"
rotational.constants:"1.16421 GHz\n0.82047 GHz\n0.48423 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C938738): 960 ms
reading 23 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
23 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.
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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: | -554.794839076 hartree |
| Dipole moment: | 5.4022 debye |
| Rotational constants: | 1.16421 GHz 0.82047 GHz 0.48423 GHz |