Structure for (Phenylthio)acetic acid, (4-methoxyphenyl)methyl ester
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U308339)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U308339
The Resolver thinks Mol
NIST 07281410513D 1 1.00000 -1243.19426
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:"2014-07-28"
webbook.id:"U308339"
method:"B3LYP/6-31G*"
dipole.moment:"2.6601 debye"
electronic.energy:"-1243.19425871 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n10.0959 0.1054\n27.8009 0.1181\n28.2348 1.3625\n36.8428 0.3869\n46.2578 0.8318\n67.0763 1.7310\n85.5414 2.8450\n118.6583 0.6312\n130.8078 0.9580\n153.7149 2.9341\n195.3504 0.9308\n217.5221 0.7199\n233.3020 0.3169\n263.9523 5.8339\n279.0202 2.8986\n316.1108 0.5160\n357.7922 4.1385\n379.1371 0.5109\n409.4202 0.4187\n417.7922 2.5743\n427.3826 0.2762\n431.9956 12.2390\n480.4928 1.1467\n490.5415 6.3182\n528.2394 18.2964\n574.4953 21.2273\n592.8249 2.0276\n631.3445 0.7032\n652.7530 1.3432\n700.1184 3.0769\n706.6662 13.6410\n709.7988 8.8749\n726.7544 6.7365\n757.6828 39.6894\n768.8525 3.1579\n791.4326 10.4610\n828.8135 35.0274\n832.8342 12.0957\n850.6327 14.4695\n860.2684 0.7373\n865.7551 29.0215\n922.5361 5.3899\n926.4143 1.7890\n958.9524 9.1323\n963.0367 12.0507\n975.3971 0.2627\n985.2197 132.3394\n998.5210 0.4887\n1014.4073 1.0002\n1021.5549 15.9993\n1033.4926 0.3024\n1053.4608 11.2930\n1077.9164 52.2547\n1109.0245 11.1574\n1112.4512 4.0033\n1148.2176 60.0809\n1151.9272 108.2849\n1184.8477 0.7524\n1193.9001 0.2983\n1211.8924 52.6665\n1217.1570 11.7112\n1220.2928 1.1531\n1245.0317 20.7824\n1277.2183 52.8725\n1286.8142 146.9430\n1296.8829 372.5495\n1313.6369 86.4058\n1332.1052 4.1677\n1350.4048 8.6646\n1367.7073 0.4990\n1377.9711 30.8729\n1419.9057 13.3396\n1473.0312 0.6982\n1474.6165 13.0601\n1488.6271 7.6179\n1499.7241 14.4668\n1516.0079 13.0202\n1520.7288 5.6442\n1530.3717 34.4435\n1534.0387 40.4111\n1568.5500 91.7326\n1633.6092 6.4326\n1633.8366 5.2354\n1645.5710 21.0657\n1673.7201 94.8206\n1817.0075 223.0091\n3027.9307 55.8128\n3087.7788 41.5519\n3104.9540 22.8221\n3107.7364 4.5891\n3160.2873 27.0585\n3162.5600 3.5897\n3173.1025 0.6533\n3181.2633 15.0059\n3183.2958 1.1895\n3191.2549 11.4210\n3202.4138 20.2660\n3209.6075 4.3253\n3211.6903 22.2699\n3216.2731 6.9773\n3227.2605 5.9169\n3229.2476 9.2956"
rotational.constants:"0.68622 GHz\n0.11668 GHz\n0.10500 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Emily Jin"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U308339): 173 ms
reading 36 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
36 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
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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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- jQuery
- jQuery UI
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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: | 2014-07-28 |
| Contributor(s): | Emily Jin |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1243.19425871 hartree |
| Dipole moment: | 2.6601 debye |
| Rotational constants: | 0.68622 GHz 0.11668 GHz 0.10500 GHz |