Structure for cis-Hydroxymethylcyclopropane, 2-methyl-2-phenyl
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 opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R13535
The Resolver thinks Mol
NIST 07021520363D 1 1.00000 -502.78418
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:"R13535"
method:"B3LYP/6-31G*"
dipole.moment:"1.3785 debye"
electronic.energy:"-502.784176934 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n37.0107 0.2151\n93.4162 0.1938\n117.9195 2.4636\n140.7989 3.0391\n181.5274 3.4762\n227.4902 1.3365\n228.9396 14.4793\n273.5375 105.9374\n292.3710 4.1900\n328.1921 4.5841\n410.8162 0.6165\n419.3627 0.2057\n465.4764 3.8253\n480.7517 6.5953\n524.0651 3.7358\n570.4773 7.4492\n634.1332 0.0927\n701.8609 0.8057\n717.1907 31.9790\n781.5516 18.7508\n803.8137 1.4402\n864.4903 0.9219\n875.9311 4.9429\n903.0279 2.3069\n933.4104 2.3832\n953.7577 2.5733\n971.7281 0.5199\n994.3787 1.1428\n1006.7827 13.2614\n1018.7670 0.1711\n1051.7456 11.6763\n1056.8233 25.0579\n1058.9471 11.6527\n1077.1779 24.5191\n1107.7886 4.1594\n1116.5095 11.5949\n1139.3987 2.7623\n1144.1768 5.4361\n1179.8585 17.6124\n1191.9998 0.0236\n1215.4406 0.5220\n1252.7174 1.6668\n1269.7385 35.7920\n1293.6912 18.8380\n1337.4704 0.2940\n1365.1401 3.4954\n1370.4423 3.5228\n1416.0671 4.8287\n1437.7560 1.1077\n1487.2435 12.0018\n1492.1126 6.9157\n1514.8982 3.8476\n1520.3305 2.4358\n1529.9501 0.0959\n1544.5275 4.2387\n1549.6818 11.9663\n1637.9543 0.8802\n1663.2144 5.4612\n2989.4812 78.8373\n3031.6479 53.8004\n3039.5246 33.9181\n3105.9196 28.2089\n3110.6032 27.0906\n3137.0485 13.8654\n3149.9695 20.6627\n3174.7123 2.7385\n3182.0822 5.0449\n3191.9995 36.2667\n3203.3316 28.4960\n3213.2385 5.9434\n3215.2878 16.7750\n3747.5623 10.7183"
rotational.constants:"1.39706 GHz\n0.71931 GHz\n0.58351 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R13535): 111 ms
reading 26 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
26 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 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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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: | -502.784176934 hartree |
| Dipole moment: | 1.3785 debye |
| Rotational constants: | 1.39706 GHz 0.71931 GHz 0.58351 GHz |