Structure for 1-Isopropenyl-4-methyl-cyclohexa-1,4-diene
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=R197170)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R197170
The Resolver thinks Mol
NIST 07021518383D 1 1.00000 -389.45418
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"
webbook.id:"R197170"
method:"B3LYP/6-31G*"
dipole.moment:"0.4823 debye"
electronic.energy:"-389.454179908 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n61.0645 0.0887\n70.6082 0.0871\n172.0477 1.1594\n182.1555 0.3714\n196.1386 1.1534\n207.8309 1.6335\n258.4117 1.6606\n309.2287 0.1003\n341.7453 0.8123\n361.4444 0.5133\n440.6319 2.4109\n477.0298 0.6273\n507.6409 5.7191\n557.5818 2.4460\n591.2193 0.3714\n661.3858 1.1046\n735.6832 2.2125\n763.4196 0.0386\n815.4506 10.1030\n873.4127 1.9952\n919.4822 38.8459\n928.2610 2.1326\n935.2159 0.1265\n979.9852 1.2556\n990.5584 7.7557\n1002.4956 7.0415\n1033.5368 2.9365\n1056.2776 3.9355\n1064.4096 6.3325\n1083.3526 0.2646\n1085.7699 0.1437\n1123.1929 2.8175\n1186.9137 10.5020\n1235.7815 0.0463\n1238.7940 0.0977\n1310.0798 3.2839\n1341.2068 2.9526\n1349.2453 0.4272\n1410.4157 0.0384\n1423.3716 0.5620\n1438.3119 4.4974\n1444.6167 1.0192\n1465.4126 0.6357\n1500.1634 0.2875\n1503.1056 2.4412\n1507.8638 7.3858\n1514.9382 5.8433\n1522.7340 5.1381\n1526.0836 10.8224\n1702.3871 13.5366\n1727.1596 4.0734\n1775.8287 0.5219\n2976.0876 53.6451\n2982.2869 30.0581\n2989.1167 46.0202\n3000.4535 23.4744\n3024.3754 46.9003\n3038.5223 27.3747\n3067.2699 29.1646\n3087.0333 21.4500\n3120.2817 20.8423\n3128.0962 25.5101\n3151.6470 40.7252\n3162.1642 8.8529\n3172.7889 19.5972\n3242.9249 17.9773"
rotational.constants:"3.21442 GHz\n0.74515 GHz\n0.64112 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R197170): 184 ms
reading 24 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
24 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.
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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): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -389.454179908 hartree |
| Dipole moment: | 0.4823 debye |
| Rotational constants: | 3.21442 GHz 0.74515 GHz 0.64112 GHz |