Structure for 1-Bromobenzene, 4-(4-bromobenzylideneamino)-
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=U221929)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=U221929
The Resolver thinks Mol
NIST 08061217063D 1 1.00000 -5698.96169
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:"2012-08-06"
webbook.id:"U221929"
method:"B3LYP/6-31G*"
dipole.moment:"1.5185 debye"
electronic.energy:"-5698.96168619 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n24.0211 0.1189\n32.9147 0.2611\n45.6778 0.1236\n77.8707 0.1380\n113.1601 0.4389\n147.6631 0.8380\n181.7534 3.7935\n200.2357 3.1580\n246.5035 1.3442\n293.2334 17.0408\n304.9682 2.1117\n321.7599 4.6608\n384.8971 2.3594\n415.2536 0.5051\n424.7923 0.0786\n429.3742 2.4358\n483.5592 4.9873\n526.8532 4.0278\n550.2336 15.9535\n616.2086 13.0128\n642.9020 0.1228\n648.4238 0.7415\n699.3550 2.6797\n728.2658 0.6671\n740.4354 2.1587\n834.1515 27.4900\n840.8040 7.6564\n843.7771 9.1285\n853.2268 29.4911\n862.2992 26.6146\n898.2003 27.9160\n967.1653 0.3222\n971.1349 0.7093\n979.9679 0.0727\n997.4561 0.6080\n1016.7374 3.5043\n1024.5965 74.6060\n1027.0479 22.4972\n1088.8819 52.8333\n1091.2378 40.3516\n1136.2119 8.4186\n1137.2398 6.7312\n1199.8412 33.8429\n1205.3231 8.7414\n1226.5310 35.8028\n1278.3620 1.2361\n1325.2444 4.1452\n1333.8932 1.6721\n1335.9897 3.0354\n1345.9180 8.8563\n1417.5230 16.4930\n1445.4318 10.2168\n1451.7635 7.5527\n1528.5761 30.7703\n1536.5131 113.2481\n1613.8932 2.2319\n1616.0166 35.1057\n1634.8784 29.9364\n1649.8167 49.1132\n1702.8331 137.6279\n3031.0552 44.2903\n3187.2268 8.6015\n3201.6533 5.9720\n3211.9003 2.8819\n3219.4950 0.4323\n3223.3991 4.3577\n3228.4361 4.3877\n3228.9582 3.5498\n3232.5639 2.6692"
rotational.constants:"2.58962 GHz\n0.05989 GHz\n0.05884 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=U221929): 89 ms
reading 25 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
25 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)
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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.
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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: | 2012-08-06 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -5698.96168619 hartree |
| Dipole moment: | 1.5185 debye |
| Rotational constants: | 2.58962 GHz 0.05989 GHz 0.05884 GHz |