Structure for Decanedioyl dichloride
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/inchi?Str3File=C111193)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C111193
The Resolver thinks Mol
NIST 08011415083D 1 1.00000 -1461.57496
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:"2014-08-01"
cas.number:"111-19-3"
method:"B3LYP/6-31G*"
dipole.moment:"0.0002 debye"
electronic.energy:"-1461.57495955 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n19.1078 1.4871\n24.6334 2.3140\n28.6600 1.8523\n51.1836 0.0000\n67.1571 0.0000\n78.9979 0.0000\n89.5003 4.7379\n113.9640 0.6521\n131.7614 0.0000\n137.8056 0.0000\n152.2774 4.1877\n160.1897 0.0000\n167.8586 0.7110\n244.4100 0.0000\n276.7502 29.4390\n350.7355 0.3925\n403.8552 0.0000\n427.0824 0.0000\n427.6082 56.0313\n469.4890 0.0000\n495.8023 0.0011\n495.8838 2.6874\n499.7382 30.3263\n737.9779 8.6399\n738.2135 347.6206\n738.4476 0.0004\n746.6688 0.0000\n755.1583 2.8424\n798.1295 0.0000\n861.8694 2.4160\n942.1606 0.0000\n963.5573 0.0006\n968.2365 350.5199\n1016.4161 0.0000\n1018.2556 11.1458\n1027.1710 0.5669\n1058.0384 0.0000\n1063.0684 51.6750\n1074.2530 4.6919\n1075.1728 0.0000\n1120.5687 0.0000\n1138.0535 0.0000\n1150.8136 0.2160\n1242.2152 0.0000\n1244.2538 8.0354\n1282.0467 0.0089\n1286.1937 0.0000\n1317.9380 0.0000\n1328.4762 29.2199\n1339.6554 0.0539\n1342.5757 0.0000\n1355.6018 0.0000\n1356.2891 0.0001\n1369.8309 0.0000\n1402.2639 18.4578\n1420.9616 0.0000\n1430.7450 1.6382\n1431.5812 0.0000\n1478.5559 31.3405\n1478.5866 0.0031\n1514.2168 0.6387\n1515.5236 0.0000\n1517.7838 0.0000\n1524.5428 3.1360\n1534.7976 0.0000\n1543.3001 5.8584\n1909.0236 0.2490\n1909.1994 527.8945\n3015.8812 3.7041\n3017.7757 0.0000\n3019.8499 0.0000\n3029.4701 84.8857\n3038.1075 0.0000\n3042.7322 3.7850\n3052.1572 0.0001\n3052.2068 15.3959\n3055.7780 0.0000\n3060.3042 0.0000\n3060.4881 54.4457\n3073.4178 47.7535\n3082.6072 0.0000\n3083.9744 30.9951\n3103.6045 0.0003\n3104.1857 86.4820"
rotational.constants:"3.10434 GHz\n0.07756 GHz\n0.07595 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C111193): 168 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: 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: | 2014-08-01 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1461.57495955 hartree |
| Dipole moment: | 0.0002 debye |
| Rotational constants: | 3.10434 GHz 0.07756 GHz 0.07595 GHz |