Structure for Sulfone, bis(p-fluorophenyl)
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=C383299)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C383299
The Resolver thinks Mol
NIST 08091210383D 1 1.00000 -1210.33484
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:"2012-08-09"
cas.number:"383-29-9"
method:"B3LYP/6-31G*"
dipole.moment:"3.8540 debye"
electronic.energy:"-1210.33484129 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n20.3497 0.0001\n33.0564 0.0090\n39.5278 0.0086\n103.3470 3.0086\n147.2686 3.8387\n166.0807 0.9817\n180.9888 0.0050\n266.3568 1.9592\n270.3266 0.9081\n309.6624 0.0557\n311.1728 1.5137\n377.2988 0.0284\n386.3535 2.5320\n422.5232 0.0003\n425.0235 0.0441\n427.7240 0.0004\n476.5798 2.9472\n498.0671 9.9650\n499.0370 19.4148\n547.8602 66.6125\n553.7091 135.1973\n628.6063 8.6979\n639.8646 0.0019\n642.6406 0.2130\n677.6482 81.5128\n707.5495 9.4989\n709.8694 53.5061\n830.8023 0.0371\n833.7762 0.0671\n839.2611 34.0256\n843.5976 65.6209\n846.6346 16.7129\n850.7352 31.8193\n958.8132 1.0056\n963.5704 0.0373\n968.9444 0.0008\n972.7455 0.0161\n1029.8563 10.3828\n1032.6521 3.2320\n1068.1884 37.1523\n1108.4244 94.7655\n1125.8925 0.0260\n1128.1474 19.8223\n1136.9997 173.4710\n1186.4048 40.4544\n1190.4098 5.7366\n1287.4938 168.5392\n1290.3883 63.7513\n1301.6169 118.9165\n1319.1594 0.0046\n1327.2190 3.1740\n1353.6236 0.0004\n1363.0114 1.3379\n1443.7951 0.0029\n1448.0720 14.4873\n1541.1244 93.7200\n1542.3029 39.4407\n1643.4177 0.0156\n1648.1757 17.9035\n1652.9953 60.2068\n1653.4541 115.4533\n3222.1629 2.0286\n3223.1143 0.5430\n3223.7834 0.0846\n3224.7202 1.0447\n3234.4086 0.0567\n3235.2371 6.4236\n3235.5440 0.9132\n3236.5482 2.9533"
rotational.constants:"0.71778 GHz\n0.23636 GHz\n0.21263 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C383299): 172 ms
reading 25 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
25 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.
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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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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: | 2012-08-09 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -1210.33484129 hartree |
| Dipole moment: | 3.8540 debye |
| Rotational constants: | 0.71778 GHz 0.23636 GHz 0.21263 GHz |