Structure for 2-Pentanone, 4-methoxy-4-methyl-
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=C107700)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C107700
The Resolver thinks Mol
NIST 07011410353D 1 1.00000 -425.60991
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:"2014-07-01"
cas.number:"107-70-0"
method:"B3LYP/6-31G*"
dipole.moment:"2.5014 debye"
electronic.energy:"-425.609910291 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n38.7637 3.5584\n88.6001 1.5235\n148.5150 3.8384\n153.9897 3.6250\n195.1055 0.9407\n206.1717 2.2282\n227.6233 0.2990\n249.1567 0.5260\n295.8688 2.4027\n313.1022 1.9497\n342.4642 2.4134\n391.5544 0.3617\n398.5588 0.3365\n465.2757 3.4050\n503.8487 4.3642\n535.6138 18.3002\n602.3237 1.8697\n739.8585 5.5729\n797.2449 2.1464\n873.6496 6.4294\n886.4648 6.5703\n937.5541 0.3971\n959.6737 6.2080\n1003.2195 1.9928\n1044.7385 2.8700\n1048.2972 0.0747\n1112.8383 88.5852\n1154.5396 18.5716\n1193.4107 18.7907\n1194.8841 0.7042\n1224.8158 69.6533\n1231.9847 44.6272\n1275.2320 38.2824\n1311.7859 52.8552\n1353.6037 14.0690\n1407.2170 34.3487\n1425.5715 13.3578\n1444.6910 12.4509\n1494.4058 4.6983\n1500.5464 6.8076\n1502.9738 1.4373\n1504.9378 4.0998\n1518.1459 1.6177\n1522.3213 7.5192\n1526.9412 4.7920\n1532.8735 3.9201\n1542.3648 4.1628\n1546.2512 3.8055\n1802.1986 143.2441\n3028.3748 52.3622\n3049.4903 5.9930\n3055.7517 17.8362\n3056.9133 2.1999\n3068.6391 17.6622\n3092.7901 35.5955\n3112.6417 9.1255\n3122.7692 4.4255\n3122.8568 16.4095\n3131.3959 29.5549\n3134.9405 34.0804\n3138.0426 28.3255\n3156.4403 34.1203\n3161.3213 2.6879"
rotational.constants:"2.12893 GHz\n1.26645 GHz\n1.05708 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C107700): 58 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
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
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: | 2014-07-01 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -425.609910291 hartree |
| Dipole moment: | 2.5014 debye |
| Rotational constants: | 2.12893 GHz 1.26645 GHz 1.05708 GHz |