Structure for Ethanone, 1-(4-hydroxy-3,5-dimethoxyphenyl)-
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=C2478388)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2478388
The Resolver thinks Mol
NIST 07011504363D 1 1.00000 -689.15504
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:"2478-38-8"
method:"B3LYP/6-31G*"
dipole.moment:"2.5156 debye"
electronic.energy:"-689.155043009 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n57.9838 5.1548\n59.4143 5.8366\n68.0355 0.6991\n111.1989 0.1689\n128.6900 0.6776\n142.0629 0.7022\n146.8644 4.8699\n164.9309 3.1100\n202.7400 1.8343\n227.2078 3.3464\n261.5480 1.1281\n294.5156 0.4490\n315.4545 2.9695\n337.9674 0.2897\n358.5365 1.9915\n382.9465 4.1075\n447.0257 2.8206\n492.4493 56.0189\n495.7264 52.2506\n527.1981 0.8607\n552.1736 4.3073\n599.8319 11.7128\n618.0717 30.8212\n659.3703 8.3057\n669.0159 2.6084\n712.2409 0.8557\n794.4797 22.6846\n882.4567 18.0168\n893.2383 14.5345\n900.8516 12.3707\n942.0598 51.9469\n992.4429 16.0101\n1053.8197 1.9636\n1065.7242 35.3210\n1105.9382 17.0912\n1143.8498 234.0249\n1185.6892 0.8231\n1186.7649 3.5910\n1215.4951 17.5310\n1227.1739 18.7684\n1250.0150 110.8427\n1252.4287 195.0951\n1290.7703 2.7037\n1314.5144 63.6994\n1356.7570 569.4788\n1409.2777 46.8937\n1436.1225 39.3309\n1465.2859 164.9299\n1499.3084 9.2648\n1503.6132 0.6614\n1507.4574 9.1080\n1510.4706 18.6469\n1515.2566 9.0118\n1517.6394 6.3965\n1532.9843 52.0550\n1542.6448 6.3921\n1548.6459 64.4015\n1644.8113 101.1932\n1658.1121 42.6010\n1766.4921 173.7380\n3038.3389 72.2420\n3040.7781 38.9933\n3054.7032 2.9188\n3105.1162 31.7267\n3114.2133 9.8986\n3122.2966 35.6830\n3158.6910 21.7126\n3164.9827 22.5379\n3169.0736 13.1288\n3229.0893 2.2582\n3243.3080 5.0926\n3681.9602 116.8882"
rotational.constants:"0.78996 GHz\n0.56963 GHz\n0.33809 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2478388): 326 ms
reading 26 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
26 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 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)
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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: | 2015-07-01 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -689.155043009 hartree |
| Dipole moment: | 2.5156 debye |
| Rotational constants: | 0.78996 GHz 0.56963 GHz 0.33809 GHz |