Structure for Musk ambrette (artificial)
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=C83669)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C83669
The Resolver thinks Mol
NIST 07021513063D 1 1.00000 -952.32037
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:"2015-07-02"
cas.number:"83-66-9"
method:"B3LYP/6-31G*"
dipole.moment:"4.2781 debye"
electronic.energy:"-952.320365244 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n46.6376 0.1574\n52.8198 0.1462\n63.8418 0.7327\n78.3273 2.7963\n82.0128 2.1371\n91.7977 3.6364\n143.0180 2.2581\n154.8713 2.3382\n168.9808 1.1943\n180.8297 6.3229\n194.4746 0.7657\n205.7840 0.6227\n224.3655 0.9874\n231.8818 1.0066\n255.7444 0.2505\n273.7122 0.0588\n278.6993 0.5278\n306.8299 0.8524\n323.0231 2.7712\n342.2284 0.5223\n349.1598 0.3320\n353.6823 0.0792\n370.0799 0.4025\n405.3484 0.1453\n412.6904 0.9529\n431.2599 1.1637\n476.9158 1.0289\n497.3013 3.8957\n523.6403 3.1834\n580.1403 7.9554\n633.1123 5.1557\n646.1454 11.5876\n680.1780 4.3430\n714.5082 12.2503\n755.6587 3.0159\n762.1280 33.2644\n771.2243 9.9495\n794.9503 1.6641\n828.8030 16.8057\n890.0838 19.7518\n927.1417 18.1681\n936.0770 2.4618\n947.4042 6.3398\n948.0539 1.6904\n975.9338 0.0158\n994.1691 11.9161\n1053.2524 18.5483\n1063.3637 0.0331\n1065.9402 0.7993\n1070.5783 28.5588\n1096.4550 67.1051\n1173.1250 17.5254\n1181.1371 9.6233\n1219.6335 3.5871\n1237.9582 2.8333\n1239.9179 0.9537\n1260.6686 18.0469\n1284.6977 71.4561\n1305.0062 173.9731\n1348.5930 14.9446\n1386.5105 417.9962\n1407.8911 80.0761\n1421.7899 16.4210\n1424.3133 62.6520\n1426.9191 5.3823\n1449.5412 9.5030\n1457.7547 5.2137\n1479.3636 82.8700\n1502.3038 14.3169\n1510.7240 0.0406\n1513.3504 13.6869\n1518.9456 31.4032\n1524.0189 11.9956\n1526.4157 1.9819\n1528.1458 7.6186\n1537.4359 7.4434\n1541.7193 2.8136\n1545.9768 33.3303\n1557.7601 8.7687\n1589.1285 19.6684\n1625.3098 175.0244\n1639.9065 99.2884\n1661.5378 179.8609\n3047.3797 14.2493\n3052.0077 30.6365\n3057.5638 29.8652\n3070.9676 37.2679\n3088.0865 3.5742\n3110.5660 5.8894\n3111.9327 13.0053\n3117.6159 35.5130\n3122.7732 62.4879\n3154.2149 7.2549\n3157.5383 17.3492\n3162.7125 4.4883\n3164.3169 7.6475\n3165.9547 22.7039\n3181.9586 6.1883\n3279.1514 3.1760"
rotational.constants:"0.41946 GHz\n0.37673 GHz\n0.21686 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Daniel Graham"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C83669): 74 ms
reading 35 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
35 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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: | 2015-07-02 |
| Contributor(s): | Daniel Graham |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -952.320365244 hartree |
| Dipole moment: | 4.2781 debye |
| Rotational constants: | 0.41946 GHz 0.37673 GHz 0.21686 GHz |