Structure for Phenol, 2,4-dinitro-6-ethyl-
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=C4099712)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C4099712
The Resolver thinks Mol
NIST 08031215093D 1 1.00000 -795.08678
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:"4099-71-2"
method:"B3LYP/6-31G*"
dipole.moment:"6.8639 debye"
electronic.energy:"-795.086779642 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n43.7931 0.4200\n56.4762 0.1352\n71.5649 0.2159\n87.0078 1.1879\n125.1457 2.7562\n160.4468 2.9447\n173.9766 0.7120\n202.9932 0.4066\n255.5785 0.5332\n277.8478 0.3738\n343.5302 0.3865\n353.1549 3.3355\n358.1710 1.6067\n372.8289 9.7844\n396.6257 83.4877\n429.4931 3.3718\n456.4285 14.5511\n544.8415 3.9276\n553.2130 0.4768\n583.4951 1.9340\n635.3019 3.5314\n708.2355 35.4561\n740.2173 25.2027\n751.5413 23.5249\n782.8206 7.3185\n795.8188 19.7526\n803.3994 11.7486\n833.0900 0.8646\n906.7572 7.7655\n946.7940 4.9421\n950.5216 46.9731\n955.2995 14.4557\n1007.4203 0.6670\n1079.1133 21.9590\n1093.2791 5.3925\n1123.8807 47.9353\n1188.7731 84.5341\n1245.7462 1.6107\n1277.1876 26.2335\n1305.4264 43.6833\n1327.2299 96.4017\n1368.2611 4.8813\n1387.3979 405.0081\n1397.1679 233.5926\n1417.1378 80.0239\n1443.3103 1.5526\n1480.7666 13.1205\n1504.3944 51.7166\n1523.8009 7.4847\n1532.6963 5.2702\n1545.2770 6.8497\n1621.2933 66.6839\n1635.1458 96.7881\n1661.9789 168.5265\n1682.0940 170.9864\n3015.0999 26.5160\n3055.9239 19.9936\n3095.7893 3.3037\n3123.7149 31.7997\n3137.4937 20.0325\n3239.8836 2.1541\n3276.2535 20.1170\n3753.3975 85.2853"
rotational.constants:"0.66958 GHz\n0.52882 GHz\n0.30753 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C4099712): 162 ms
reading 23 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
23 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 10 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.
The following components were used in generating the plot:
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- Axis labels
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: | -795.086779642 hartree |
| Dipole moment: | 6.8639 debye |
| Rotational constants: | 0.66958 GHz 0.52882 GHz 0.30753 GHz |