Structure for N-(4-Methoxybenzylidene)aniline
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
Benzenamine, N-[(4-methoxyphenyl)methylene]-
NIST 11071316233D 1 1.00000 -671.27647
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Benzenamine, N-[(4-methoxyphenyl)methylene]-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-07"
cas.number:"836-41-9"
synonyms:"Benzenamine, N-[(4-methoxyphenyl)methylene]-\nAniline, N-(p-methoxybenzylidene)-\n(4-Methoxybenzylidene)aniline\n(4-Methoxybenzylidene)phenylamine"
method:"B3LYP/6-31G*"
dipole.moment:"2.0039 debye"
electronic.energy:"-671.276465253 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n35.1873 0.9315\n43.1216 0.1755\n59.2738 0.9142\n89.1393 1.1676\n124.4451 6.2593\n158.7784 1.3455\n210.0538 1.4878\n245.2238 2.9351\n251.0321 0.5067\n263.7509 0.6354\n317.1502 4.7861\n390.0157 2.5234\n423.7240 1.1423\n429.0837 0.8280\n456.0208 0.6667\n487.3528 9.3850\n525.1705 28.3547\n543.6914 7.3362\n556.8462 12.3805\n627.5669 3.3150\n633.4320 1.1097\n650.3374 1.2345\n708.5224 18.0674\n731.7975 5.8422\n771.1658 17.4157\n789.3935 21.4760\n831.4356 0.3164\n847.8883 25.3088\n848.5836 25.5652\n851.3151 2.5190\n894.1315 22.1151\n923.7526 10.4671\n957.0785 0.5477\n963.0811 0.1573\n975.0874 0.2494\n989.0353 0.3064\n1011.9066 4.0875\n1019.4036 5.2255\n1028.5156 0.1725\n1054.2513 3.6895\n1074.6275 62.6101\n1110.8006 5.4857\n1141.7984 7.9939\n1183.0883 0.7792\n1189.3594 12.9623\n1195.0148 168.5462\n1202.2482 3.2848\n1215.9902 10.3018\n1228.8508 34.3753\n1280.2798 8.3657\n1307.7528 366.1217\n1331.2631 16.6639\n1343.9761 2.7636\n1362.5340 106.6791\n1363.6824 19.6461\n1424.2069 3.1492\n1470.8281 10.8595\n1496.8599 5.8444\n1499.3680 13.3823\n1520.2992 6.0874\n1532.9812 57.3889\n1537.4689 36.3907\n1566.5865 105.7991\n1622.1569 17.5184\n1632.2127 5.2679\n1647.5534 248.4261\n1667.9330 163.6572\n1705.0474 88.0031\n3022.9138 52.2202\n3030.6494 62.4654\n3092.1150 39.7816\n3161.5824 28.5313\n3179.7227 5.1908\n3182.0071 11.5078\n3187.8148 7.5969\n3199.0131 23.6955\n3206.6989 32.4099\n3213.9135 17.9479\n3215.4853 4.6184\n3218.8103 8.5685\n3230.2414 12.1475"
rotational.constants:"2.33324 GHz\n0.17535 GHz\n0.16607 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C836419): 87 ms
reading 29 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
29 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
Benzenamine, N-[(4-methoxyphenyl)methylene]-
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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.
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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: | 2013-11-07 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -671.276465253 hartree |
| Dipole moment: | 2.0039 debye |
| Rotational constants: | 2.33324 GHz 0.17535 GHz 0.16607 GHz |