Structure for trans-2-Ethyl-4-tert-butylcyclohexanone
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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C32188060)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C32188060
The Resolver thinks Mol
NIST 08031215063D 1 1.00000 -545.76544
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:"32188-06-0"
method:"B3LYP/6-31G*"
dipole.moment:"3.0706 debye"
electronic.energy:"-545.765444008 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n29.3050 0.1403\n55.5659 2.5135\n82.4982 0.3755\n90.8896 0.6888\n153.9831 1.3568\n174.7131 0.2248\n203.3900 0.0323\n234.2443 0.2327\n244.7931 0.1906\n254.5705 0.0112\n259.1902 0.1234\n266.2209 0.2105\n289.9053 0.7331\n329.5106 0.2315\n341.8567 0.0805\n370.0373 0.4512\n396.3187 0.3915\n438.4895 3.3770\n447.4376 1.9670\n469.8756 1.7568\n507.5995 2.9759\n527.6852 1.6368\n599.2178 0.0817\n692.0377 0.4711\n714.2228 3.2655\n787.4472 4.2264\n805.4527 6.4348\n823.6948 0.2014\n865.8597 0.9773\n906.6032 2.8366\n930.1525 3.4218\n941.1474 0.1408\n945.6900 2.1748\n964.4937 8.5439\n969.6821 0.3912\n977.9193 1.7674\n1027.5777 3.1141\n1043.3169 1.3106\n1050.2336 0.3633\n1060.5988 1.5218\n1065.7312 2.7295\n1081.1023 2.3837\n1125.0279 1.3099\n1146.1094 3.7542\n1176.8440 7.0538\n1194.7172 14.8879\n1231.9605 3.2648\n1252.0933 13.8322\n1266.5416 25.7406\n1283.0148 9.2633\n1290.0017 1.3338\n1306.0243 0.9593\n1309.9691 2.2255\n1340.7183 0.1515\n1357.5203 3.7609\n1373.8007 6.5198\n1381.2557 4.6907\n1394.3457 0.5432\n1403.1132 1.2374\n1424.3023 1.5205\n1429.3812 3.3778\n1430.9038 8.5407\n1448.3636 2.8452\n1461.7026 6.1512\n1496.9886 7.7482\n1511.8191 1.2031\n1517.3694 1.7201\n1518.3787 1.1914\n1520.4530 0.4693\n1522.7404 0.1478\n1528.3778 6.4304\n1531.0613 3.5232\n1535.6363 2.2674\n1539.0592 3.7274\n1542.4976 2.3743\n1551.7604 14.7854\n1807.3334 182.2446\n2999.6311 13.5600\n3025.2878 9.9092\n3036.6375 15.1635\n3038.2840 9.5614\n3039.9382 25.5663\n3042.3348 19.2089\n3046.2803 32.7018\n3051.7463 16.5553\n3052.5836 50.3727\n3057.4660 10.5426\n3077.2251 31.6635\n3089.9976 31.4584\n3099.3908 2.5569\n3100.0746 20.2539\n3105.2316 47.3274\n3110.1766 71.1357\n3114.5082 20.2778\n3117.0170 39.6859\n3118.5645 2.3452\n3122.2427 59.9121\n3122.6329 43.3958\n3125.9870 35.1873"
rotational.constants:"1.34329 GHz\n0.46715 GHz\n0.41081 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C32188060): 113 ms
reading 35 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
35 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.
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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- jQuery UI
- Flot
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Additonal code used was developed at NIST: plot-data.js.
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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: | -545.765444008 hartree |
| Dipole moment: | 3.0706 debye |
| Rotational constants: | 1.34329 GHz 0.46715 GHz 0.41081 GHz |