Structure for Phenobarbital
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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Jmol JavaScript applet MoleculeDisplay__184384430348721__ initializing
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Jmol getValue logLevel null
Jmol getValue allowjavascript null
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vwrOptions:
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(C) 2015 Jmol Development
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Jmol getValue APPLETREADYCallback Jmol._readyCallback
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C50066)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C50066
The Resolver thinks Mol
NIST 07071503253D 1 1.00000 -799.73128
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:"2015-07-07"
cas.number:"50-06-6"
method:"B3LYP/6-31G*"
dipole.moment:"1.5445 debye"
electronic.energy:"-799.731278826 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n30.8205 0.1408\n39.6850 0.3507\n85.4084 0.3645\n116.4580 1.5037\n124.2956 0.3341\n134.8493 1.5774\n145.7312 3.5391\n202.6504 0.3227\n210.1355 0.3538\n243.6232 0.0426\n273.2143 0.6711\n317.0930 7.0265\n340.3405 8.6217\n379.9529 12.9049\n389.4687 21.0394\n416.0295 0.0434\n448.9072 2.7082\n499.9278 9.5506\n510.4492 1.2599\n556.9019 41.0131\n631.9974 2.7509\n637.1164 3.9336\n642.1450 8.0966\n679.3707 63.5871\n683.8819 20.4000\n714.3764 20.3200\n719.8682 19.4000\n733.1291 30.3454\n746.6807 1.6279\n749.7126 98.0224\n770.0802 26.7430\n798.7103 16.2322\n864.6399 0.6420\n931.0508 1.7839\n938.8628 2.5340\n975.3747 9.9728\n980.4679 0.7615\n992.7013 3.2935\n1005.0799 0.3020\n1017.9247 3.2098\n1030.8563 6.2960\n1063.1245 5.0324\n1100.3773 7.1701\n1120.7794 7.7120\n1126.2407 5.8566\n1163.7171 5.9277\n1190.2493 5.4929\n1197.4927 0.5274\n1221.0757 32.2148\n1232.7868 4.0859\n1329.2796 40.4186\n1339.1468 200.1185\n1352.3060 106.7729\n1380.1491 12.3938\n1387.4065 4.2677\n1401.5285 12.4326\n1429.4445 217.7168\n1439.6901 19.9289\n1449.9331 83.8586\n1495.4841 6.2807\n1519.1893 3.5100\n1525.9527 5.9961\n1544.8735 11.5404\n1546.9089 10.7873\n1639.6646 1.9781\n1658.7209 4.8123\n1787.9028 296.9988\n1820.1476 368.0144\n1853.9456 478.7007\n3058.0705 23.1116\n3064.5124 27.8377\n3120.7809 4.6190\n3124.4895 34.9290\n3168.3639 9.4771\n3187.1583 0.0779\n3196.5213 14.1359\n3209.3586 22.4166\n3221.0590 6.7444\n3222.6559 4.4327\n3593.3543 81.4383\n3596.0827 60.2316"
rotational.constants:"0.64442 GHz\n0.40570 GHz\n0.38046 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C50066): 285 ms
reading 29 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
29 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 32 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
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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.
Notice: A plot could not be displayed here becuse plotting data currently requires a JavaScript and HTML 5 canvas enabled browser.
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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
- jQuery UI
- Flot
- Plugins for Flot:
- Resize (distributed with Flot)
- Selection (distributed with Flot)
- Axis labels
Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
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: | 2015-07-07 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -799.731278826 hartree |
| Dipole moment: | 1.5445 debye |
| Rotational constants: | 0.64442 GHz 0.40570 GHz 0.38046 GHz |