Structure for 1,3,5,2,4,6-Triazatriphosphorine,2,2,4,4,6,6-hexafluoro-2,2,4,4,6,6,-hexahydro-
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=C15599914)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C15599914
The Resolver thinks Mol
NIST 07091510193D 1 1.00000 -1787.59801
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:"2015-07-09"
cas.number:"15599-91-4"
method:"B3LYP/6-31G*"
dipole.moment:"0.0018 debye"
electronic.energy:"-1787.59801285 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n64.7241 0.0001\n65.5469 0.0002\n69.2473 0.0018\n218.4349 0.0000\n262.5347 1.6692\n262.5592 1.6941\n279.3859 0.0002\n279.6096 0.0001\n295.0212 0.0002\n321.7035 5.0418\n321.8382 5.0023\n401.9976 0.0002\n402.2698 0.0003\n427.7614 0.0046\n441.3171 73.4994\n441.5319 73.6354\n485.3003 79.5198\n543.5591 0.0002\n712.5142 0.0000\n841.7122 334.0147\n841.8059 334.2297\n959.5058 0.0169\n959.6781 0.0011\n978.0829 476.7059\n994.9127 8.3212\n994.9783 8.1354\n1027.5159 0.0006\n1192.2291 0.0039\n1298.8998 908.6028\n1299.1240 908.2640"
rotational.constants:"0.69995 GHz\n0.69993 GHz\n0.44943 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C15599914): 52 ms
reading 12 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
12 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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:
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- Axis labels
Additonal code used was developed at NIST: plot-data.js.
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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: | 2015-07-09 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1787.59801285 hartree |
| Dipole moment: | 0.0018 debye |
| Rotational constants: | 0.69995 GHz 0.69993 GHz 0.44943 GHz |