Structure for Fluoranthene, 8-nitro-
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=C13177327)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C13177327
The Resolver thinks Mol
NIST 08051419493D 1 1.00000 -820.25324
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:"2014-08-05"
cas.number:"13177-32-7"
method:"B3LYP/6-31G*"
dipole.moment:"6.1694 debye"
electronic.energy:"-820.253237136 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n54.3849 0.0003\n61.0428 0.4511\n122.8089 1.5093\n132.2151 1.0127\n172.6089 1.6049\n186.7193 3.9887\n257.0650 0.4193\n264.6067 0.2322\n292.0576 0.4569\n336.4366 0.0005\n426.7624 0.2574\n445.1409 0.2131\n450.8215 0.0107\n471.7391 0.0626\n486.8169 0.1189\n517.9408 4.5755\n535.9120 5.3158\n574.7345 0.1672\n575.2091 2.2288\n600.0007 0.3994\n637.2021 7.0069\n649.6084 0.3254\n657.5995 4.2733\n697.3960 0.7384\n747.2078 16.0468\n757.8552 4.1479\n789.9721 24.9425\n791.7604 46.6762\n802.1347 0.0205\n816.8586 0.2044\n846.3506 45.9638\n862.9406 2.0964\n879.7642 27.0201\n919.6406 1.4290\n927.8986 1.8301\n930.8768 3.5694\n932.7254 6.1278\n972.4005 0.1058\n974.4513 0.9948\n983.7142 1.0350\n1003.7815 0.0258\n1047.3245 1.3399\n1071.8609 7.5193\n1096.9208 30.4407\n1126.6284 7.7632\n1148.6712 39.7163\n1170.0661 24.1327\n1192.9777 7.8095\n1220.8411 6.9325\n1247.5567 3.4664\n1262.2059 1.7510\n1297.4898 0.1302\n1311.9087 16.5456\n1363.1795 2.3796\n1389.7277 598.4011\n1413.1175 7.0842\n1421.6008 3.1348\n1450.9097 2.1707\n1466.2472 12.5686\n1470.5627 28.1846\n1499.7719 82.6886\n1515.5341 7.9104\n1539.0308 12.7532\n1608.4198 90.6366\n1645.3149 51.9749\n1653.9667 0.5629\n1657.4231 3.9202\n1664.5766 62.6335\n1674.7147 0.1561\n3185.6024 0.2224\n3186.4813 0.0593\n3194.8185 5.8408\n3196.1199 18.0953\n3202.1085 8.9580\n3208.8088 42.3087\n3209.7360 20.4577\n3245.9809 1.0502\n3254.6548 1.4243"
rotational.constants:"0.90867 GHz\n0.23649 GHz\n0.18765 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C13177327): 116 ms
reading 28 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
28 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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)
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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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- Selection (distributed with Flot)
- 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: | 2014-08-05 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -820.253237136 hartree |
| Dipole moment: | 6.1694 debye |
| Rotational constants: | 0.90867 GHz 0.23649 GHz 0.18765 GHz |