Structure for Cyclohexane, 1,1'-(1,2-ethanediyl)bis-
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=C3321504)
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The Resolver thinks Mol
NIST 07021509343D 1 1.00000 -549.16168
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:"2015-07-02"
cas.number:"3321-50-4"
method:"B3LYP/6-31G*"
dipole.moment:"0.0539 debye"
electronic.energy:"-549.161683856 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n23.5384 0.0026\n45.1889 0.0004\n50.9781 0.0035\n85.8795 0.0159\n114.6900 0.0077\n144.4661 0.0004\n161.2639 0.0244\n209.1643 0.0604\n217.1122 0.0134\n254.3020 0.0054\n262.4147 0.0027\n315.5610 0.3023\n349.7859 0.0459\n403.2985 0.0702\n417.3347 0.1618\n434.2097 0.9325\n469.1340 0.2080\n488.6278 0.0096\n558.5363 0.5089\n561.7149 1.0323\n634.0702 1.1506\n751.8983 0.8479\n757.6407 0.6833\n772.9426 1.0900\n781.6417 3.2888\n794.9508 0.3360\n841.4404 0.1344\n854.2154 0.4836\n871.7599 0.1537\n880.0784 0.5860\n896.5883 2.6764\n907.1952 0.3624\n923.1556 0.1559\n952.6851 1.1227\n966.8103 0.8461\n978.3226 1.5197\n998.3701 0.3905\n1020.6671 0.3161\n1037.8619 0.1989\n1049.1367 0.1262\n1064.7067 0.6495\n1085.4541 1.0594\n1097.6853 0.0913\n1100.8372 1.3781\n1111.6208 0.2003\n1117.0010 1.0632\n1131.6486 0.2120\n1145.8553 1.3415\n1157.6151 0.2482\n1168.0123 1.7695\n1203.3600 0.5935\n1217.2435 0.3725\n1241.4486 0.6689\n1252.9791 0.9472\n1273.6940 1.8669\n1287.9205 0.2973\n1299.0341 0.2671\n1303.7342 1.5291\n1316.6878 0.1595\n1321.4870 1.1621\n1334.3870 0.0989\n1345.4972 2.8599\n1356.1641 2.2535\n1358.8675 0.3670\n1367.0795 3.7690\n1377.8324 0.5237\n1385.1437 1.1348\n1386.1848 1.9933\n1389.3903 4.7513\n1396.1273 3.3694\n1399.2462 3.9962\n1402.2538 2.2991\n1403.9521 1.0698\n1411.4781 0.6198\n1420.7029 0.4483\n1429.1747 3.8874\n1507.5500 0.8695\n1515.8905 0.0809\n1516.1838 0.2028\n1517.1513 0.1653\n1523.2386 1.3709\n1524.6842 1.6927\n1526.1034 0.7918\n1527.2970 3.3924\n1532.3432 6.4453\n1536.0594 7.2343\n1545.6427 0.4828\n1546.9864 1.0729\n2993.7231 6.0634\n3002.6520 11.1974\n3017.5194 6.1672\n3020.8770 13.7273\n3024.9669 18.1159\n3027.1715 49.6769\n3027.6211 31.9044\n3031.8719 33.7679\n3034.3382 23.0409\n3036.9358 49.7628\n3037.2028 32.8100\n3040.4707 33.5564\n3041.7720 41.8115\n3045.3998 1.5083\n3046.5989 20.9112\n3060.1191 21.4564\n3063.0175 37.5719\n3065.2849 39.4883\n3066.5556 13.9660\n3071.3453 61.5280\n3076.1767 50.0943\n3077.9157 46.4583\n3081.0079 64.6963\n3081.8216 93.7187\n3090.8966 19.3300\n3091.6099 191.9559"
rotational.constants:"1.65972 GHz\n0.25806 GHz\n0.24492 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C3321504): 178 ms
reading 40 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
40 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 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)
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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: | 2015-07-02 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -549.161683856 hartree |
| Dipole moment: | 0.0539 debye |
| Rotational constants: | 1.65972 GHz 0.25806 GHz 0.24492 GHz |