Structure for endo-Bicyclo[2.2.1]hept-5-en-2-carboxylic acid, 7,7-cyclopropano-2-methyl, methyl ester
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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Jmol getValue allowjavascript null
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R13101)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R13101
The Resolver thinks Mol
NIST 06241402253D 1 1.00000 -617.27321
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:"2014-06-24"
webbook.id:"R13101"
method:"B3LYP/6-31G*"
dipole.moment:"4.0695 debye"
electronic.energy:"-617.273209545 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n71.1023 0.4836\n98.8636 4.5646\n133.0522 1.7043\n148.7681 3.0046\n189.1567 1.7545\n192.7854 0.2070\n200.0746 0.9709\n229.1260 0.3831\n250.7880 0.5845\n271.0720 0.4961\n295.0493 0.2035\n332.2923 1.5872\n358.4093 4.1506\n376.8069 1.5595\n422.7620 2.5725\n473.7406 0.7698\n542.9195 0.1544\n581.7119 4.8009\n597.4048 2.0602\n652.3897 10.3745\n728.3626 6.6539\n740.4312 30.7742\n751.8290 8.3977\n787.9780 1.2960\n812.0744 5.3620\n846.7537 0.8784\n865.8264 6.1907\n884.8770 1.6862\n921.2434 1.7044\n940.9542 1.8030\n944.0498 4.4725\n954.9450 2.1855\n965.0972 2.5707\n976.3828 7.2593\n981.7508 9.8279\n994.1406 0.5356\n1017.3539 11.2027\n1055.1431 105.2447\n1066.2655 4.5976\n1087.2611 0.5975\n1106.5816 2.3497\n1119.0928 3.6556\n1132.2537 85.6972\n1144.8196 7.2796\n1170.3814 43.4911\n1182.6137 8.8877\n1197.8867 0.0424\n1209.4289 0.8500\n1230.7314 12.1505\n1243.5261 33.5526\n1262.6305 27.1343\n1277.4757 20.2952\n1286.6817 93.5133\n1310.1624 83.3330\n1331.3705 1.4022\n1366.0759 4.6164\n1413.8133 0.4883\n1433.7101 7.2002\n1488.9824 1.0972\n1506.2780 0.5601\n1513.8621 9.5771\n1525.2504 2.1232\n1528.8594 3.1202\n1529.6503 12.0584\n1536.8411 0.2432\n1541.2915 3.5148\n1656.4527 0.9958\n1815.3124 217.8918\n3058.9775 12.8034\n3061.7073 24.8620\n3065.8298 47.2283\n3109.1312 36.5346\n3122.1598 25.9463\n3129.1519 22.0390\n3130.1219 16.0898\n3137.5403 32.4381\n3138.2293 14.3371\n3139.9041 20.5217\n3154.8261 25.0186\n3164.9868 16.3738\n3204.1634 1.8120\n3212.9573 11.8910\n3220.1416 18.8374\n3255.4090 8.2169"
rotational.constants:"1.31354 GHz\n0.54908 GHz\n0.51805 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R13101): 187 ms
reading 30 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
30 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 12 ms
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Jmol script terminated
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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.
The following components were used in generating the plot:
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- jQuery UI
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- Selection (distributed with Flot)
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Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
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: | 2014-06-24 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -617.273209545 hartree |
| Dipole moment: | 4.0695 debye |
| Rotational constants: | 1.31354 GHz 0.54908 GHz 0.51805 GHz |