Structure for trans-Verbenol
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__426372289270455__ initializing
Jmol getValue debug null
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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C1820093)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C1820093
The Resolver thinks Mol
NIST 07081421233D 1 1.00000 -465.86937
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:"2014-07-08"
cas.number:"1820-09-3"
method:"B3LYP/6-31G*"
dipole.moment:"2.1201 debye"
electronic.energy:"-465.869368514 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n125.9570 0.6853\n153.9256 1.2319\n183.7201 0.0194\n190.1019 0.0515\n200.8496 0.3893\n229.2308 2.2869\n238.9181 1.0796\n287.7491 0.7718\n303.2299 17.7179\n333.0159 75.2380\n394.3546 0.7686\n409.0474 4.1730\n454.7622 0.2297\n474.7639 3.6472\n489.5237 2.1419\n511.2437 1.0026\n581.5391 1.8921\n616.1350 3.3913\n727.5056 1.7719\n780.0627 2.2765\n844.8318 4.5881\n848.9382 4.1782\n868.6390 10.7136\n910.7757 0.3451\n940.8275 9.9210\n952.9693 4.0548\n961.7932 3.9662\n989.1291 2.4913\n1029.5785 0.5639\n1032.0140 34.4810\n1054.0763 100.8947\n1066.4785 2.0137\n1077.2186 0.3602\n1095.0256 3.5172\n1116.9121 4.4774\n1147.4454 2.7124\n1166.1046 9.6806\n1206.1738 4.5326\n1221.5195 3.4867\n1245.7611 5.8455\n1257.6125 5.5863\n1269.2971 22.5530\n1290.2067 1.6642\n1301.3704 2.8251\n1345.2554 4.4991\n1371.7562 3.2882\n1374.8619 6.6471\n1429.4474 7.7696\n1438.6659 48.1882\n1441.6765 24.4355\n1448.6679 7.9621\n1507.1315 7.7546\n1512.4364 3.4654\n1517.4483 4.0322\n1519.2820 3.4206\n1527.4175 2.3522\n1541.4230 7.0216\n1547.3480 5.7282\n1724.2517 6.6787\n3026.4220 27.7404\n3038.7301 11.8765\n3045.0934 46.8695\n3049.0376 39.2313\n3069.7115 33.3809\n3071.4914 20.9538\n3077.4816 64.3641\n3083.6667 26.6673\n3091.8221 3.2181\n3100.0445 53.4865\n3122.0406 21.3434\n3125.0034 28.5862\n3143.5913 43.8551\n3149.9591 20.9951\n3174.0774 20.8927\n3730.0765 5.6359"
rotational.constants:"1.32246 GHz\n1.14206 GHz\n0.84519 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C1820093): 64 ms
reading 27 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
27 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
Script completed
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.
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: | 2014-07-08 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -465.869368514 hartree |
| Dipole moment: | 2.1201 debye |
| Rotational constants: | 1.32246 GHz 1.14206 GHz 0.84519 GHz |