Structure for pentane, 2,3-dimethyl-, (R)-
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=C54665462)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C54665462
The Resolver thinks Mol
NIST 07061522333D 1 1.00000 -276.39136
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:"54665-46-2"
method:"B3LYP/6-31G*"
dipole.moment:"0.0563 debye"
electronic.energy:"-276.391356102 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n51.5838 0.0026\n103.5823 0.0008\n205.8409 0.0065\n218.7388 0.0481\n228.5387 0.0156\n239.0250 0.0345\n288.7902 0.0125\n305.7740 0.0662\n381.1015 0.0968\n384.7691 0.0265\n417.8159 0.0279\n457.3421 0.0765\n501.5438 0.0523\n755.2735 1.5347\n807.9461 2.1344\n855.2197 0.1906\n937.3347 0.7721\n938.8533 0.8207\n974.1154 0.8131\n983.1560 1.6776\n1020.1167 1.3547\n1039.6865 6.6265\n1054.6832 0.2355\n1095.7621 1.4538\n1177.5740 1.5149\n1183.0062 0.1620\n1199.7183 2.9828\n1218.2619 0.3068\n1296.2669 3.6826\n1337.4031 4.0794\n1346.4826 4.8133\n1367.1607 1.6674\n1396.1253 0.9417\n1407.4702 0.8237\n1428.9012 2.1799\n1439.5478 4.8588\n1445.0669 3.3087\n1449.8852 3.6064\n1515.9312 0.7530\n1519.8896 0.7267\n1525.3279 2.4273\n1529.4626 2.0420\n1531.8584 3.1913\n1537.2234 10.6140\n1538.5754 4.3893\n1544.3502 7.3272\n1552.2898 3.9187\n2987.4924 0.0838\n3001.4990 33.3940\n3031.4400 18.9047\n3037.8451 18.5398\n3040.3156 56.0472\n3043.7456 18.8524\n3046.0173 33.8541\n3060.5517 23.3874\n3096.5896 0.3088\n3100.2507 18.9334\n3103.6465 69.8855\n3105.4965 77.1326\n3118.3678 14.1672\n3122.6529 91.8745\n3127.8430 17.9743\n3132.3790 33.3174"
rotational.constants:"3.09369 GHz\n1.91567 GHz\n1.31569 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C54665462): 192 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
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Time for creating model: 8 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.
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Frequency (cm-1)
Intensity (km/mol)
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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.
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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): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -276.391356102 hartree |
| Dipole moment: | 0.0563 debye |
| Rotational constants: | 3.09369 GHz 1.91567 GHz 1.31569 GHz |