Structure for Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-
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
Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-
NIST 11121313213D 1 1.00000 -468.33756
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-
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:"937-05-3"
synonyms:"Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-\nCyclohexanol, 4-tert-butyl-, cis-\n4-cis-tert-Butylcyclohexanol\ncis-1-tert-Butyl-4-cyclohexanol"
method:"B3LYP/6-31G*"
dipole.moment:"1.8630 debye"
electronic.energy:"-468.337564941 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n44.4827 0.0437\n80.5801 1.0685\n186.7630 4.0139\n200.3531 2.5317\n210.0305 3.6080\n251.5720 25.0011\n266.7264 0.2395\n272.8661 61.7702\n277.2551 0.3256\n288.1570 0.3278\n336.4176 0.1904\n358.4159 0.5541\n385.0900 0.3112\n403.5556 0.2991\n405.4214 5.1933\n442.5448 0.1022\n482.0280 0.1062\n495.5719 5.6407\n527.4355 0.6958\n669.8265 2.6628\n765.0072 0.5647\n786.9628 0.0511\n809.9681 9.5587\n833.7914 2.3249\n911.1599 4.4854\n923.6694 0.3917\n938.9099 1.3078\n944.7560 0.1866\n947.8524 3.6116\n969.9343 0.1046\n982.2102 24.9982\n1037.4522 7.3119\n1039.8918 3.6960\n1044.5950 7.4349\n1057.5545 1.7074\n1088.1345 0.7426\n1097.9739 0.3068\n1131.1284 53.9358\n1178.0123 7.9347\n1204.8898 35.4643\n1208.0606 0.6549\n1254.8982 4.7844\n1259.6102 4.0362\n1272.6158 14.6547\n1307.9676 7.0383\n1315.3104 2.0629\n1346.4987 0.0092\n1362.7714 0.2946\n1374.6103 2.6644\n1388.9618 0.1287\n1391.1913 0.3963\n1407.6812 2.2941\n1417.7195 3.7356\n1429.8785 5.6259\n1430.1829 7.0909\n1446.0047 53.6073\n1460.7028 4.7699\n1502.2756 2.5309\n1513.2401 0.6130\n1515.1258 11.4903\n1519.1427 0.9103\n1523.0193 0.5746\n1527.5225 0.8266\n1536.9290 4.0274\n1541.2719 3.2089\n1543.6977 2.1362\n1553.7190 15.2883\n2979.8046 12.1520\n3017.9042 5.4342\n3024.8147 20.5299\n3031.5981 11.8371\n3037.0499 43.3295\n3038.9958 18.8441\n3042.4122 54.7655\n3049.9215 17.0980\n3076.5805 67.6430\n3085.5238 33.8466\n3088.1158 48.6628\n3095.6602 29.9606\n3098.7602 2.4678\n3099.6595 20.5288\n3104.0697 45.2790\n3108.8304 82.3389\n3115.6652 8.1758\n3121.3147 58.0405\n3125.7356 41.6640\n3748.5892 4.0678"
rotational.constants:"1.96525 GHz\n0.65742 GHz\n0.61286 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C937053): 373 ms
reading 31 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
31 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 15 ms
Cyclohexanol, 4-(1,1-dimethylethyl)-, cis-
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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: | 2013-11-12 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -468.337564941 hartree |
| Dipole moment: | 1.8630 debye |
| Rotational constants: | 1.96525 GHz 0.65742 GHz 0.61286 GHz |