Structure for L-α-Terpineol
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/inchi?Str3File=C10482561)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C10482561
The Resolver thinks Mol
NIST 07011508273D 1 1.00000 -467.11894
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:"2015-07-01"
cas.number:"10482-56-1"
method:"B3LYP/6-31G*"
dipole.moment:"1.2898 debye"
electronic.energy:"-467.118943877 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n69.7564 0.4558\n73.9652 1.0280\n166.8569 0.8229\n182.8109 0.2553\n200.4839 0.1149\n242.6265 0.7058\n251.8756 0.4995\n272.4394 1.3103\n287.3598 1.0705\n299.1171 91.3462\n312.1196 10.1497\n322.8116 4.6702\n363.9157 0.8663\n399.0529 3.1854\n440.8270 2.5618\n472.4691 4.5539\n493.4062 7.0696\n511.6037 1.6262\n547.1024 2.2398\n642.5977 1.4052\n763.4381 0.2530\n788.2669 1.0268\n826.1194 5.5232\n847.2328 14.1954\n926.0447 0.4278\n930.8780 1.1261\n942.2611 1.2623\n945.1000 21.8926\n982.1034 1.7147\n1000.9389 0.9688\n1023.6680 1.1197\n1040.8888 3.0655\n1057.4204 6.7187\n1074.1671 7.7517\n1110.3873 2.8823\n1127.1857 31.1635\n1156.9822 49.6854\n1177.4814 9.7530\n1188.1678 1.0431\n1200.3205 5.7482\n1221.0485 18.4134\n1267.7598 8.8516\n1289.2855 5.5120\n1342.0313 2.4285\n1349.4620 2.8452\n1359.6550 6.4786\n1383.1608 39.8931\n1395.8571 0.9487\n1411.4804 2.3172\n1421.2269 1.7227\n1427.9976 11.3055\n1443.4526 1.2324\n1445.6379 12.0272\n1505.9151 4.3215\n1510.3615 4.0080\n1510.9432 0.2554\n1512.0286 0.2639\n1520.0049 0.4472\n1522.8197 6.5536\n1530.3747 0.5708\n1534.3602 3.0384\n1538.1536 9.7003\n1753.7730 0.5705\n3001.2178 40.2313\n3002.0520 12.0534\n3018.1693 15.5508\n3023.4656 38.2166\n3031.2644 43.3634\n3038.9314 7.8316\n3045.3904 22.8745\n3047.9771 46.5488\n3052.9152 66.5501\n3066.5751 33.4362\n3102.0909 9.4644\n3108.6845 52.4317\n3115.2053 25.7852\n3117.2230 25.3979\n3129.8104 25.9204\n3142.0764 21.2323\n3145.3083 41.6978\n3731.1284 4.1757"
rotational.constants:"2.32333 GHz\n0.61449 GHz\n0.55618 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C10482561): 177 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: 12 ms
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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: | 2015-07-01 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -467.118943877 hartree |
| Dipole moment: | 1.2898 debye |
| Rotational constants: | 2.32333 GHz 0.61449 GHz 0.55618 GHz |