Structure for Benzene, 1-methoxy-4-phenoxy-
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=C1655692)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C1655692
The Resolver thinks Mol
NIST 07141414453D 1 1.00000 -653.03415
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:"2014-07-14"
cas.number:"1655-69-2"
method:"B3LYP/6-31G*"
dipole.moment:"1.8357 debye"
electronic.energy:"-653.034145630 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n19.2483 0.7987\n40.9999 0.5639\n60.5760 0.1587\n93.6174 2.9215\n173.3955 1.7401\n202.4090 0.3275\n236.3777 3.2539\n257.1429 0.1810\n302.8275 0.9850\n364.1646 1.6751\n389.3912 2.1755\n423.9159 0.3072\n433.4120 0.0948\n471.9755 1.7057\n508.6240 5.0542\n523.2826 11.4465\n553.9625 7.0098\n609.2370 1.2700\n629.1922 2.0850\n655.6519 0.5735\n702.0432 11.0227\n714.3785 3.7710\n748.7924 11.0608\n771.3557 52.6325\n818.2803 5.0906\n821.2127 10.1174\n839.9679 0.3636\n856.7239 50.7978\n891.9569 31.5955\n903.8623 6.4736\n936.9486 0.9017\n952.9686 0.1650\n960.3567 0.1592\n983.1711 0.2868\n1016.6498 0.3603\n1030.7741 3.6193\n1053.2501 5.2975\n1080.8473 63.4761\n1109.9053 5.7134\n1135.5776 11.2900\n1185.9955 0.8280\n1188.3442 4.3265\n1191.2431 2.7186\n1199.3941 11.3072\n1219.0095 12.5392\n1232.5918 13.0486\n1273.5765 789.1159\n1306.3201 18.8431\n1332.2481 0.9516\n1343.2334 18.3388\n1358.7743 27.8798\n1369.1786 6.0238\n1465.5826 0.6657\n1500.0307 39.3404\n1504.9647 0.7793\n1520.8354 5.5735\n1535.1310 157.1700\n1540.3572 121.3610\n1560.3857 193.0782\n1638.7431 15.1695\n1648.6834 20.4065\n1658.7160 48.3681\n1675.9482 25.0705\n3023.7750 60.2837\n3081.8041 44.5115\n3157.3519 27.8389\n3184.0827 2.1642\n3192.0094 16.2559\n3207.0152 15.1541\n3208.1204 30.2566\n3211.5676 5.0668\n3217.4105 11.4437\n3221.4084 4.9281\n3224.7410 3.2117\n3232.0923 8.9457"
rotational.constants:"2.06525 GHz\n0.25546 GHz\n0.24678 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C1655692): 119 ms
reading 27 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
27 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.
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- jQuery UI
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- Selection (distributed with Flot)
- Axis labels
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: | 2014-07-14 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -653.034145630 hartree |
| Dipole moment: | 1.8357 debye |
| Rotational constants: | 2.06525 GHz 0.25546 GHz 0.24678 GHz |