Structure for 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
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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The Resolver thinks Mol
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
NIST 11121313213D 1 1.00000 -695.96667
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-12"
cas.number:"719-22-2"
synonyms:"2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-\np-Benzoquinone, 2,6-di-tert-butyl-\n2,6-Bis(1,1-dimethylethyl)-2,5-cyclohexadiene-1,4-dione\n2,6-Bis[1,1-dimethyl ethyl]quinone"
method:"B3LYP/6-31G*"
dipole.moment:"1.4361 debye"
electronic.energy:"-695.966666354 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n24.1628 1.5351\n63.5103 0.0044\n82.0286 0.0671\n139.0972 0.0056\n146.6911 7.0296\n149.6508 0.2099\n207.7155 0.5454\n216.4865 0.0017\n236.8385 0.0096\n251.2295 0.1279\n259.0548 0.0878\n271.6850 0.5287\n272.0914 0.3532\n283.8065 0.2735\n286.6429 0.0416\n310.7566 0.0008\n338.8735 0.0399\n342.9571 0.0029\n360.3005 7.2953\n373.7628 0.5278\n389.6126 0.0119\n399.2206 0.2503\n432.1479 0.0383\n451.0559 0.0058\n462.1389 26.2697\n465.5738 0.1475\n504.5265 0.0137\n559.4538 0.5217\n590.8801 0.0003\n675.4947 0.0252\n694.6114 4.5692\n741.2281 3.4828\n791.3576 0.8336\n810.8528 0.3864\n824.9469 3.2107\n887.9093 43.9906\n903.1171 0.0198\n930.6148 0.4478\n938.4943 2.9095\n944.1404 0.2064\n946.6703 8.0664\n947.3222 0.3276\n953.6851 28.6525\n974.9849 0.1366\n976.9676 0.2105\n1052.1861 22.2885\n1060.5367 0.3107\n1061.1658 0.6156\n1062.8092 0.2189\n1093.7675 29.5189\n1183.3132 36.7939\n1233.2151 0.3522\n1234.4034 4.1688\n1241.1172 7.3405\n1242.2777 0.6180\n1277.8662 76.4435\n1289.1511 0.3102\n1336.1713 104.8615\n1344.0829 10.7841\n1368.1350 2.9642\n1416.3702 4.7397\n1418.0357 7.1315\n1424.2932 3.1072\n1424.6654 16.4976\n1453.6608 8.8907\n1454.2107 4.7812\n1509.0388 0.0981\n1510.0915 0.1739\n1524.8334 0.4977\n1525.7760 1.7474\n1527.1735 0.0989\n1528.5243 1.2305\n1531.4647 6.4664\n1531.9675 19.3900\n1540.5775 2.1933\n1541.9847 6.5719\n1558.2065 16.0393\n1559.5249 11.3955\n1657.1419 52.3355\n1691.3542 2.0786\n1725.0546 117.5976\n1745.3076 227.2396\n3045.9547 10.9747\n3046.6911 13.1667\n3049.4293 7.2166\n3049.6477 61.3982\n3054.8966 54.5595\n3055.3285 3.3520\n3107.2937 2.0608\n3107.6085 13.9725\n3108.8266 17.1578\n3109.3353 20.3766\n3116.2011 17.5178\n3116.4786 54.6089\n3120.5143 56.8244\n3121.5598 51.5305\n3168.9201 0.5733\n3170.1882 0.1651\n3171.7474 17.8338\n3172.6102 13.4565\n3233.5955 4.0373\n3235.4039 2.0721"
rotational.constants:"0.76732 GHz\n0.39480 GHz\n0.29507 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C719222): 353 ms
reading 36 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
36 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-
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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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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: | 2013-11-12 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -695.966666354 hartree |
| Dipole moment: | 1.4361 debye |
| Rotational constants: | 0.76732 GHz 0.39480 GHz 0.29507 GHz |