Structure for 2,2'-Dichlorobenzil
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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Jmol getValue allowjavascript null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C21854955)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C21854955
The Resolver thinks Mol
NIST 08031215013D 1 1.00000 -1609.12288
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:"21854-95-5"
method:"B3LYP/6-31G*"
dipole.moment:"4.1520 debye"
electronic.energy:"-1609.12288264 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n9.7973 0.9529\n14.2152 1.0623\n27.9606 1.4769\n102.2515 0.7617\n107.4910 0.5324\n138.7486 2.7471\n158.3354 1.7466\n163.8313 1.2837\n206.2391 0.4806\n219.6898 0.1794\n252.6360 10.2338\n322.3560 2.5261\n343.5816 21.2008\n365.6296 5.2686\n370.2847 4.8682\n394.1963 2.2618\n440.7546 2.5125\n443.9709 3.0916\n475.8139 4.1153\n497.0296 6.2986\n508.7334 9.2930\n529.9333 1.2993\n652.5371 82.7103\n667.4753 0.9306\n687.6804 50.9752\n701.5449 9.9280\n720.4992 16.1371\n748.7074 7.2328\n754.8021 40.8016\n767.0940 39.6349\n786.4701 24.3403\n815.7022 17.0706\n875.7809 63.2636\n889.9668 34.1238\n894.9274 15.8819\n959.5891 0.3199\n975.3028 1.0168\n997.5274 0.3696\n1002.6520 0.0517\n1037.1632 2.5836\n1066.8132 53.7074\n1071.0459 19.7349\n1082.8137 20.0147\n1104.3807 3.7236\n1163.0570 44.0552\n1171.1216 3.5619\n1201.3256 19.9377\n1203.1624 4.4204\n1217.0249 202.8740\n1288.3541 14.7987\n1306.1037 16.9790\n1309.7341 5.1096\n1338.9180 33.5994\n1350.2422 16.2163\n1476.0837 35.6582\n1477.6270 24.4893\n1508.7763 17.6177\n1514.0020 37.9182\n1617.1674 25.8610\n1619.1560 20.1682\n1645.3144 35.3447\n1647.7811 55.2068\n1760.4644 162.2356\n1765.9044 142.9506\n3198.1026 3.5174\n3199.3097 2.3330\n3214.2842 19.5322\n3214.3242 3.8479\n3226.0730 7.0065\n3226.9578 5.5275\n3231.8806 4.7054\n3251.4472 5.4311"
rotational.constants:"0.63591 GHz\n0.20235 GHz\n0.17104 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C21854955): 231 ms
reading 26 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
26 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Script completed
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)
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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: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -1609.12288264 hartree |
| Dipole moment: | 4.1520 debye |
| Rotational constants: | 0.63591 GHz 0.20235 GHz 0.17104 GHz |