Structure for 3-Fluorobenzoic acid, 4-benzyloxyphenyl ester
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=U307732)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=U307732
The Resolver thinks Mol
NIST 07041513503D 1 1.00000 -1096.67224
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:"2015-07-04"
webbook.id:"U307732"
method:"B3LYP/6-31G*"
dipole.moment:"1.0240 debye"
electronic.energy:"-1096.67223745 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n11.2532 0.1733\n15.8120 0.0518\n19.6427 0.4683\n30.6024 0.4274\n48.3225 0.1936\n54.2098 1.3726\n81.5100 0.7053\n91.9691 1.6118\n113.7268 0.8944\n151.5511 0.5958\n181.8870 1.8808\n212.4048 0.3336\n237.1714 6.3044\n249.2501 0.1226\n287.4086 0.8431\n323.9014 3.1495\n368.3980 8.7034\n381.4635 0.2086\n392.7834 0.3657\n416.0673 0.7928\n428.6088 0.0575\n447.3112 0.0944\n457.2533 2.3795\n473.7349 0.8382\n514.8274 4.5017\n520.4703 4.1265\n531.9100 8.6891\n540.7435 1.9297\n551.8101 2.7229\n626.7678 16.6326\n635.9745 1.4319\n648.6648 2.7673\n678.7503 1.4096\n685.5169 3.4209\n709.6751 6.5225\n712.6847 13.2584\n754.5489 41.6991\n755.9117 31.5606\n789.5885 9.4167\n808.4428 14.3080\n816.1780 19.1205\n822.5034 14.9167\n842.4859 9.3899\n860.5932 59.3041\n861.6319 3.7702\n880.3031 7.6325\n901.0885 12.5014\n925.4523 5.3200\n931.0107 0.1357\n931.8685 8.0766\n949.4097 15.2711\n955.4887 19.0276\n968.5543 0.0923\n988.8905 0.2899\n997.1768 0.8719\n1018.2432 3.3897\n1020.9266 4.5622\n1031.5915 3.0012\n1035.8264 7.4034\n1057.4089 47.6239\n1062.7880 56.6290\n1085.6680 163.8233\n1119.0803 2.8888\n1120.7354 6.3333\n1139.7219 14.1847\n1186.7423 67.3046\n1193.6328 0.1464\n1199.1552 0.7309\n1213.7188 13.4669\n1226.0324 55.8481\n1237.0160 739.0252\n1241.6124 448.4235\n1268.3342 3.2743\n1293.6806 233.1086\n1311.9003 177.3090\n1318.4452 206.4277\n1339.2929 1.3644\n1350.9524 9.6465\n1360.1827 4.2225\n1367.8954 1.8489\n1371.0368 5.5262\n1430.3084 71.0779\n1468.6519 3.3255\n1483.8157 26.7087\n1502.9304 14.0788\n1533.9356 48.9298\n1537.2708 84.8696\n1549.3037 5.7414\n1559.6087 222.5459\n1644.5100 14.0733\n1647.6739 0.9750\n1649.3492 65.5558\n1665.0724 10.6919\n1668.7950 2.3290\n1670.1059 33.1602\n1811.8683 179.2646\n3003.8185 28.6228\n3050.4418 30.1043\n3177.6367 6.8928\n3185.5502 0.7246\n3195.8345 22.8318\n3203.6815 9.4666\n3205.9013 36.6318\n3210.0228 7.9640\n3212.9843 12.3295\n3224.6502 4.7293\n3226.0877 5.0219\n3228.4221 14.8770\n3236.5956 3.4927\n3250.4046 1.5460\n3253.8528 0.9781"
rotational.constants:"1.08812 GHz\n0.06149 GHz\n0.05891 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sarah Wollman"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=U307732): 209 ms
reading 39 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
39 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.
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
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- Resize (distributed with Flot)
- Selection (distributed with Flot)
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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: | 2015-07-04 |
| Contributor(s): | Sarah Wollman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1096.67223745 hartree |
| Dipole moment: | 1.0240 debye |
| Rotational constants: | 1.08812 GHz 0.06149 GHz 0.05891 GHz |