Structure for 11,12,13-tri-nor-cis-Eudesm-5-en-7-one
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=R198524)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R198524
The Resolver thinks Mol
NIST 06221407493D 1 1.00000 -543.34405
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:"2014-06-22"
webbook.id:"R198524"
method:"B3LYP/6-31G*"
dipole.moment:"4.3024 debye"
electronic.energy:"-543.344050982 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n64.4431 2.8091\n117.6940 0.0073\n151.8952 0.5041\n187.1598 0.7684\n216.0566 1.7012\n234.5635 0.2127\n244.5574 0.6668\n271.3200 0.3038\n288.6440 0.2698\n314.4175 0.9937\n326.8825 0.8706\n365.2752 0.3318\n394.7004 3.2745\n431.7778 1.4944\n460.4416 1.6491\n502.0354 5.5877\n523.3071 0.3868\n555.6374 2.0054\n631.2640 0.9019\n640.6054 0.5557\n692.1043 1.7373\n709.9860 4.3462\n784.0729 4.7852\n803.8314 0.5061\n868.2083 2.8863\n874.6399 1.8547\n885.9366 2.1269\n911.6350 8.8545\n932.7734 0.9158\n957.4405 1.8666\n970.8513 3.6874\n987.3097 0.7145\n1006.2112 11.9130\n1024.2371 6.3163\n1041.7626 1.8326\n1054.5360 7.5755\n1073.0578 0.4301\n1102.2410 1.0104\n1153.3732 1.0550\n1157.8221 5.0384\n1180.3440 2.9744\n1198.3614 1.9044\n1216.8246 12.0844\n1224.4877 13.0385\n1248.0573 18.4157\n1266.4071 29.2909\n1294.0105 38.5845\n1330.0697 0.7392\n1347.9084 2.6375\n1355.5531 1.7885\n1370.1942 16.7018\n1383.2056 0.6401\n1388.2803 4.7259\n1392.2370 8.5933\n1406.4066 0.7313\n1412.3351 5.6838\n1433.5438 2.1447\n1440.8434 7.7825\n1494.0982 7.8164\n1506.3262 0.1296\n1517.9356 1.1857\n1520.3903 1.8218\n1521.6599 2.5581\n1528.1522 6.6102\n1534.2933 4.4602\n1537.7033 8.8791\n1545.3691 4.7199\n1671.7374 43.3729\n1772.1802 281.6005\n3025.1844 10.0013\n3029.3851 13.9218\n3036.1394 22.2425\n3040.5426 30.9590\n3043.6034 37.2665\n3044.8921 10.5382\n3053.0057 18.5758\n3056.0352 19.5014\n3066.9904 21.2069\n3073.2481 50.8792\n3077.5485 43.9091\n3085.0109 73.3297\n3107.5876 20.2342\n3119.0176 37.2995\n3121.9922 30.7490\n3134.3385 18.1823\n3148.7227 31.4463\n3173.3295 12.7759"
rotational.constants:"1.29439 GHz\n0.63441 GHz\n0.52078 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sonia Dermer"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R198524): 371 ms
reading 31 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
31 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.
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:
- jQuery
- jQuery UI
- Flot
- Plugins for Flot:
- Resize (distributed with Flot)
- Selection (distributed with Flot)
- Axis labels
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: | 2014-06-22 |
| Contributor(s): | Sonia Dermer |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -543.344050982 hartree |
| Dipole moment: | 4.3024 debye |
| Rotational constants: | 1.29439 GHz 0.63441 GHz 0.52078 GHz |