Structure for Phenanthrene, 2,4-difluoro
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/inchi?Str3File=R76149)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=R76149
The Resolver thinks Mol
NIST 06151422383D 1 1.00000 -738.00297
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:"2014-06-15"
webbook.id:"R76149"
method:"B3LYP/6-31G*"
dipole.moment:"1.5677 debye"
electronic.energy:"-738.002972408 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n57.4129 0.0859\n87.7286 0.0030\n191.4037 0.3119\n215.8760 0.4386\n216.6545 0.2066\n240.0404 2.3888\n320.2341 2.9821\n328.2759 1.1289\n358.9792 0.5320\n403.4184 1.6557\n414.4655 0.9179\n503.6718 0.5045\n510.7295 4.6660\n522.6377 1.8972\n545.6169 0.2096\n561.6629 3.5082\n582.3663 4.9908\n601.6045 13.2400\n615.0294 0.1987\n616.6834 0.3662\n699.3166 0.6655\n705.3106 0.1009\n765.4139 26.0469\n776.5519 6.4477\n788.1083 10.6906\n823.0408 20.2895\n835.5970 32.0768\n862.8376 20.1270\n870.0309 1.3868\n888.4485 13.3216\n953.1566 1.3843\n978.4110 0.0599\n993.5871 0.0090\n1015.7711 2.7458\n1024.4435 31.5862\n1051.6303 24.4413\n1084.5268 4.9274\n1159.4004 51.4386\n1171.2531 26.2283\n1191.5329 4.0649\n1202.8887 7.2882\n1219.6445 2.0708\n1245.5146 3.7597\n1286.8577 21.2051\n1316.3329 20.6051\n1358.0016 37.9980\n1379.7408 9.2975\n1387.0388 5.9224\n1446.4211 13.6792\n1457.6563 30.4514\n1476.9044 5.9025\n1509.3603 65.7353\n1545.5742 8.0774\n1585.4031 11.6966\n1627.2004 42.1904\n1664.5642 18.6515\n1681.3379 74.1911\n1682.2310 90.8334\n3179.6338 0.9844\n3183.1222 3.4713\n3192.3600 16.3843\n3201.7705 25.1372\n3209.1056 33.6306\n3222.0517 5.3320\n3245.8712 0.1913\n3293.2610 3.0483"
rotational.constants:"1.15793 GHz\n0.37986 GHz\n0.28603 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=R76149): 373 ms
reading 24 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
24 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
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Jmol script terminated
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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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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: | 2014-06-15 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -738.002972408 hartree |
| Dipole moment: | 1.5677 debye |
| Rotational constants: | 1.15793 GHz 0.37986 GHz 0.28603 GHz |