Structure for Tribenzo[de,kl,rst]pentaphene
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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The Resolver thinks Mol
NIST 07021500313D 1 1.00000 -1152.92181
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:"2015-07-02"
cas.number:"188-72-7"
method:"B3LYP/6-31G*"
dipole.moment:"0.0000 debye"
electronic.energy:"-1152.92180563 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n11.3495 0.0009\n16.4982 0.0000\n35.1855 0.1438\n109.5281 0.1288\n110.5409 0.0000\n149.4769 0.0945\n166.7715 0.0000\n179.0192 4.7600\n214.0759 0.0000\n220.8457 0.0000\n246.4175 0.0000\n276.6630 0.0005\n277.2537 1.5366\n297.8582 0.0000\n353.6347 0.0000\n390.4650 0.0132\n396.8961 0.0000\n434.4859 0.2132\n434.7979 0.0000\n447.2793 0.0000\n469.7010 0.0000\n472.2743 0.0140\n478.5694 4.1508\n482.3275 0.0000\n498.4688 0.0000\n527.9088 7.6373\n538.5600 1.0061\n544.7006 0.0000\n553.6704 0.0000\n570.3988 0.0000\n572.5145 0.0000\n579.9244 4.3435\n589.5837 0.0000\n629.6621 0.0000\n637.0505 0.4201\n637.7597 0.0141\n645.9923 0.0000\n683.7869 0.1369\n684.2174 0.0025\n706.7954 3.6087\n738.7432 0.0000\n767.5114 38.5125\n773.6228 0.0000\n774.5097 0.0000\n779.6749 0.0074\n787.6176 0.0000\n801.2023 28.5909\n807.3725 0.0000\n815.4789 3.6959\n831.2946 145.8948\n833.2081 0.0001\n838.6396 0.0000\n844.5714 2.2350\n849.1406 5.4651\n849.9541 0.0000\n881.5855 0.0157\n886.6451 0.0000\n902.2743 0.0000\n907.3539 0.4212\n929.1645 0.0041\n938.6716 0.0000\n942.4965 17.7860\n964.8983 0.0000\n965.9551 0.0013\n966.7899 0.0000\n974.4523 1.8750\n975.5824 0.0000\n1045.0036 2.5884\n1058.8044 0.0000\n1082.0760 0.0000\n1094.7437 2.4888\n1127.9005 0.0000\n1128.4732 2.8123\n1164.1151 0.0000\n1176.7759 2.4824\n1187.6772 0.0164\n1189.4791 0.0000\n1201.3755 0.0000\n1222.9425 0.0000\n1227.0362 0.0403\n1236.4299 8.6052\n1245.7170 4.9257\n1247.4637 0.0000\n1252.5027 0.0000\n1262.0779 4.0220\n1310.3601 0.0000\n1313.9591 1.2829\n1332.5836 0.0000\n1336.5564 7.1902\n1347.5572 0.0954\n1348.0436 0.0000\n1382.5401 0.0000\n1387.0409 1.8258\n1391.6717 0.0000\n1405.2952 13.9149\n1405.3521 0.0019\n1417.3023 72.9207\n1434.7875 6.5936\n1456.1741 0.0000\n1485.2845 0.0000\n1494.0496 9.7129\n1498.6986 0.0000\n1510.1803 0.0000\n1513.4354 0.9794\n1553.7330 13.4994\n1559.2217 0.0000\n1583.4211 0.1383\n1607.2365 0.0000\n1625.1028 6.8886\n1634.2242 32.3642\n1640.1888 0.0000\n1646.4231 0.0000\n1647.0366 25.6077\n1648.3730 0.0000\n1667.0356 10.2901\n1669.8205 0.0000\n3182.4716 0.0009\n3182.5349 7.0771\n3184.9838 1.5137\n3185.0732 0.0001\n3199.0703 0.0002\n3199.8919 29.8585\n3200.5511 187.4892\n3201.8164 0.0001\n3208.1883 0.0008\n3208.6117 4.4575\n3217.5764 11.3718\n3217.8263 0.0047\n3229.1477 0.2675\n3229.1849 12.5531\n3236.0451 78.7471\n3236.3881 0.0170"
rotational.constants:"0.41734 GHz\n0.09583 GHz\n0.07794 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C188727): 157 ms
reading 46 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
46 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 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.
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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: | 2015-07-02 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1152.92180563 hartree |
| Dipole moment: | 0.0000 debye |
| Rotational constants: | 0.41734 GHz 0.09583 GHz 0.07794 GHz |