Structure for Benzyl 3-methoxyphenyl ether
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=C19962233)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C19962233
The Resolver thinks Mol
NIST 06181211513D 1 1.00000 -692.34671
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:"2012-06-18"
cas.number:"19962-23-3"
method:"B3LYP/6-31G*"
dipole.moment:"1.2439 debye"
electronic.energy:"-692.346706819 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n20.0249 0.2430\n35.7211 0.0085\n58.1143 0.2413\n84.7181 5.3173\n100.6676 2.0603\n169.6071 2.3417\n210.7351 0.8903\n212.0643 0.2365\n236.4171 0.4323\n261.4608 0.9109\n282.4999 0.8837\n322.6842 2.6772\n416.3141 0.6833\n432.8536 1.0376\n465.8395 0.6815\n471.4865 1.9525\n507.6133 11.6142\n543.0838 0.1194\n569.2509 2.7044\n631.4515 0.0780\n635.0246 0.1229\n649.5324 6.7908\n694.9249 3.9699\n711.0668 15.2977\n750.9247 25.6506\n763.3736 2.7542\n772.1372 49.2926\n847.5204 38.5406\n853.8103 2.5775\n855.2567 0.0674\n862.8770 0.0771\n922.4551 2.1582\n952.5164 22.1481\n958.5099 0.3137\n969.5133 0.0759\n996.9029 0.8003\n1010.3399 2.5534\n1018.3225 1.6817\n1042.9287 2.5792\n1058.9457 9.8043\n1077.6016 49.1369\n1083.9636 83.2272\n1119.5115 14.6337\n1120.7009 3.4461\n1185.5688 0.6937\n1192.6846 144.7771\n1193.2887 0.2139\n1208.2575 62.9277\n1213.2001 0.3623\n1238.4592 9.5211\n1245.2915 285.6498\n1271.9739 10.1935\n1315.3316 92.7750\n1335.9176 76.8892\n1350.1162 8.2031\n1366.8824 1.2583\n1387.2414 49.7036\n1429.4480 84.2075\n1486.4800 20.4228\n1502.5270 27.6400\n1513.4198 35.6652\n1520.5140 5.3586\n1533.2862 84.2761\n1539.1716 24.9325\n1547.4148 24.3278\n1551.0286 11.8803\n1643.9656 108.8941\n1648.5939 26.3209\n1667.7152 213.8252\n1668.7821 1.2984\n3002.3179 28.1813\n3026.1129 47.2893\n3046.4830 31.9512\n3084.8344 43.0188\n3156.1734 29.5441\n3175.7455 7.8160\n3184.7756 0.6877\n3191.1635 16.4031\n3195.3557 26.4966\n3206.9576 35.1403\n3215.3690 8.3967\n3222.7844 10.8433\n3235.1338 9.0013\n3240.0048 2.6817"
rotational.constants:"1.32451 GHz\n0.21138 GHz\n0.18704 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C19962233): 222 ms
reading 30 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
30 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)
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:
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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: | 2012-06-18 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -692.346706819 hartree |
| Dipole moment: | 1.2439 debye |
| Rotational constants: | 1.32451 GHz 0.21138 GHz 0.18704 GHz |