Structure for 10b,10c-Dihydro-10b,10c-dipropyl-trans-pyrene
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=R532439)
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The Resolver thinks Mol
NIST 06101516073D 1 1.00000 -852.74545
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:"2015-06-10"
webbook.id:"R532439"
method:"B3LYP/6-31G*"
dipole.moment:"0.0002 debye"
electronic.energy:"-852.745454471 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n52.3645 0.0070\n65.9152 0.0000\n88.8825 0.0259\n93.4205 0.0000\n97.4199 0.1309\n114.2468 0.3002\n144.7050 0.0000\n173.2073 0.1254\n206.5442 0.0000\n209.1325 1.0305\n237.1519 0.3570\n239.3301 0.0000\n257.3994 0.0000\n259.3389 0.2727\n266.8793 0.0000\n289.3455 0.0000\n295.5549 1.1393\n343.7188 0.0000\n373.7921 2.6557\n391.4537 0.0000\n392.9563 4.3440\n424.3042 2.3058\n439.5389 0.0000\n498.5089 2.3216\n505.6031 0.9951\n507.8061 0.0000\n521.0697 0.0000\n525.5645 0.0462\n566.2674 0.0000\n588.5392 0.0000\n613.1617 0.0000\n668.7503 4.2897\n680.9408 16.7488\n699.0121 9.7245\n709.5195 0.0000\n735.1269 1.4258\n743.7060 0.0000\n753.3808 0.0000\n763.2437 6.5259\n790.8341 2.4802\n792.1997 0.0000\n804.4259 0.0000\n830.2916 0.0000\n849.6191 7.6350\n868.1601 80.7198\n872.6206 0.0000\n879.7262 12.1944\n896.6007 11.4299\n921.8086 0.0000\n927.9587 0.0000\n936.7992 0.0000\n940.0720 1.8363\n949.4582 8.4030\n963.5962 2.4521\n966.7042 0.0000\n968.8121 3.6120\n977.7168 1.2020\n1018.7992 6.9874\n1022.3495 0.0000\n1052.2721 0.0000\n1054.2933 1.3025\n1072.6919 0.0000\n1077.9102 0.0000\n1094.0156 1.6948\n1108.9282 0.0000\n1118.2307 5.0698\n1143.3545 0.0000\n1145.6653 2.9393\n1158.6712 0.0000\n1170.7300 1.4447\n1194.6740 0.0000\n1227.2666 0.0000\n1238.3264 3.5760\n1271.2739 0.0000\n1290.2921 4.5110\n1296.7120 0.1527\n1302.4725 0.2174\n1304.9465 0.0000\n1312.3911 0.0000\n1337.8384 2.8846\n1345.1235 0.0000\n1359.3433 19.9406\n1367.9491 0.0000\n1383.5294 0.0001\n1385.4124 25.5734\n1395.3942 12.3945\n1402.0625 0.0000\n1418.7751 6.7400\n1421.5718 0.0000\n1437.4248 2.6045\n1437.7040 0.0000\n1467.1859 0.0000\n1493.2730 4.9382\n1501.8643 0.0039\n1502.0102 4.2121\n1513.8424 3.3306\n1519.8969 0.0000\n1520.4807 3.0577\n1528.3554 11.7749\n1528.3640 0.4578\n1537.8984 0.0000\n1538.1938 5.5286\n1547.8848 0.0000\n1553.1867 0.0000\n1587.8603 0.0000\n1595.3129 8.6873\n1616.6490 0.0000\n1657.1372 4.3969\n3037.6423 67.0988\n3037.7590 0.0139\n3047.8430 31.9806\n3048.4809 0.0072\n3069.6445 19.1312\n3069.7047 0.8919\n3089.4078 0.4682\n3089.4603 13.3969\n3097.6485 0.0651\n3097.7696 5.0501\n3108.0378 66.7245\n3108.0552 3.2096\n3123.3790 0.7613\n3123.4640 64.7955\n3163.5410 8.0329\n3163.7343 0.0285\n3168.3973 0.0004\n3168.4843 12.5593\n3173.1041 27.9010\n3173.8002 0.0001\n3181.2339 92.5768\n3181.5400 0.1518\n3198.6244 86.3832\n3198.9764 0.0144"
rotational.constants:"0.35641 GHz\n0.33948 GHz\n0.26503 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sarah Wollman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R532439): 192 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
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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.
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Frequency (cm-1)
Intensity (km/mol)
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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: | 2015-06-10 |
| Contributor(s): | Sarah Wollman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -852.745454471 hartree |
| Dipole moment: | 0.0002 debye |
| Rotational constants: | 0.35641 GHz 0.33948 GHz 0.26503 GHz |