Structure for 1-(2-Hydroxyphenyl)-3-phenyl-1-propanone
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=C42772827)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C42772827
The Resolver thinks Mol
NIST 08031215103D 1 1.00000 -730.47445
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:"2012-08-03"
cas.number:"42772-82-7"
method:"B3LYP/6-31G*"
dipole.moment:"4.4513 debye"
electronic.energy:"-730.474447373 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n17.3915 0.0437\n19.1031 0.6213\n47.8079 0.7478\n49.7756 1.5133\n109.5615 0.3447\n148.0336 0.3382\n153.3266 0.7397\n207.5548 2.6852\n248.9402 2.3058\n271.3983 7.6278\n340.6317 0.3934\n359.4614 1.5640\n376.0787 9.0363\n388.6582 101.9730\n417.4417 0.0135\n431.5339 0.5628\n509.5751 17.6147\n537.7703 6.0822\n550.2136 9.3924\n560.8345 6.9780\n576.4538 4.7577\n585.5300 0.5408\n636.8572 0.0172\n654.3718 6.5666\n715.6311 21.5847\n729.7939 0.6676\n760.8012 24.5768\n770.6430 57.4061\n773.5358 4.3983\n802.2466 0.0226\n846.0885 8.8516\n855.9993 0.1257\n860.6794 0.0294\n870.6455 7.5203\n923.0152 0.7231\n963.7422 0.0176\n964.7217 0.7873\n991.0212 3.6838\n998.0053 1.1252\n999.7667 67.0921\n1018.3755 0.0299\n1021.2931 1.0701\n1058.5693 2.7615\n1067.3675 0.5900\n1082.6222 0.6455\n1112.1960 2.3597\n1121.7210 61.1896\n1177.5898 1.2895\n1191.6474 29.0180\n1191.7013 0.4639\n1205.5355 26.0165\n1213.3185 1.5465\n1220.3124 91.1797\n1234.3185 0.7164\n1290.0255 15.6182\n1313.3887 0.0161\n1328.2750 25.0522\n1344.4695 150.7764\n1360.4181 0.1209\n1370.0319 0.3577\n1381.0825 43.3956\n1411.0967 43.5580\n1466.0952 8.8879\n1497.8728 121.9829\n1501.0460 4.6103\n1517.0363 5.2669\n1540.1751 14.2326\n1546.7964 13.3602\n1643.2803 0.9149\n1643.7534 9.3609\n1660.2347 92.7862\n1665.6879 12.1516\n1755.8241 156.0591\n3056.5241 8.1201\n3070.0527 18.7514\n3083.9492 0.5906\n3111.2071 16.4961\n3161.7902 15.0494\n3170.0521 12.0025\n3171.4775 5.9325\n3184.5831 7.7743\n3193.4678 45.9505\n3195.8107 9.9334\n3206.2412 26.5905\n3211.6658 16.8013\n3229.8208 9.2513\n3741.0851 47.1295"
rotational.constants:"1.26608 GHz\n0.19186 GHz\n0.17728 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C42772827): 132 ms
reading 31 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
31 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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.
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Additonal code used was developed at NIST: plot-data.js.
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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: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -730.474447373 hartree |
| Dipole moment: | 4.4513 debye |
| Rotational constants: | 1.26608 GHz 0.19186 GHz 0.17728 GHz |