Structure for Xylitol
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=C87990)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=C87990
The Resolver thinks Mol
NIST 06291413523D 1 1.00000 -573.81864
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:"2014-06-29"
cas.number:"87-99-0"
method:"B3LYP/6-31G*"
dipole.moment:"3.6605 debye"
electronic.energy:"-573.818639980 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n33.9805 4.1452\n66.3343 1.2038\n108.5966 0.7303\n139.8927 0.7844\n180.8862 16.1979\n203.0836 5.7727\n253.3255 43.4278\n257.2601 54.6017\n293.3984 13.9284\n318.3555 127.5096\n330.9569 21.6834\n383.5506 13.0516\n449.3453 0.3185\n483.7925 15.6708\n509.8318 87.6150\n528.4457 4.7032\n546.5139 85.1140\n645.4205 34.9506\n673.7196 148.0152\n706.5755 49.7290\n864.4543 4.1273\n906.8068 33.8256\n945.6762 8.1390\n985.4163 65.5417\n1031.7766 63.0451\n1070.5312 150.6198\n1077.4915 8.3713\n1088.6841 11.3201\n1109.3245 38.1659\n1127.6344 54.3664\n1138.5290 23.9460\n1202.1512 51.0089\n1205.6412 5.9970\n1232.3569 41.9440\n1266.4356 31.0685\n1304.8553 15.3934\n1341.3587 29.4836\n1352.6589 90.6130\n1369.5213 8.7052\n1402.2913 28.0056\n1407.3875 26.7765\n1422.6420 33.8245\n1438.5197 61.6380\n1452.3906 50.6755\n1461.8802 23.5342\n1471.8958 17.1130\n1528.4570 2.4815\n1540.8835 11.6725\n3017.2520 36.5612\n3027.2540 33.4386\n3038.5918 29.6387\n3064.8507 53.8215\n3077.3936 39.6414\n3107.3135 16.3530\n3119.6925 38.6088\n3630.2682 117.2527\n3668.2069 51.9412\n3672.9651 29.1641\n3759.9538 14.9455\n3774.9235 34.5452"
rotational.constants:"1.78704 GHz\n0.82736 GHz\n0.72726 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C87990): 167 ms
reading 22 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
22 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 ms
Script completed
Jmol script terminated
__Exporter exportScale: 10
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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: | 2014-06-29 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -573.818639980 hartree |
| Dipole moment: | 3.6605 debye |
| Rotational constants: | 1.78704 GHz 0.82736 GHz 0.72726 GHz |