Structure for 1-[(Phenylthio)methyl]pyridinium
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 07091503323D 1 1.00000 -917.38628
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:"71880-02-9"
method:"B3LYP/6-31G*"
dipole.moment:"1.5843 debye"
electronic.energy:"-917.386282490 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n19.9022 0.0721\n24.0544 0.1770\n46.6445 0.0793\n72.9055 0.1907\n112.2162 0.8684\n180.9988 6.1589\n250.3513 1.1270\n292.2614 0.7736\n369.8619 13.5293\n392.5506 1.9488\n409.9472 1.7892\n418.7711 0.2819\n433.4976 0.0940\n497.6659 11.7813\n537.4851 33.6676\n570.7388 154.9009\n627.5871 48.2224\n630.4664 0.7291\n638.7615 4.8617\n651.5504 0.0126\n698.9670 12.5260\n705.9311 13.9423\n709.8130 15.4828\n723.2033 7.6920\n761.0514 24.6509\n796.6784 28.8717\n856.6332 0.0887\n903.4667 2.8424\n925.1223 0.3182\n926.4913 0.2325\n927.9305 0.9278\n971.7693 0.0288\n997.9404 0.0265\n1011.7119 31.3137\n1015.8033 1.3449\n1021.9182 3.7588\n1050.3275 9.2658\n1094.0943 9.0494\n1104.8050 2.0814\n1105.6337 3.1193\n1107.2900 16.7558\n1192.3135 0.3576\n1210.3713 1.1710\n1229.1961 1.0034\n1231.1608 11.9271\n1241.2786 248.2529\n1313.9588 29.7114\n1326.5683 2.8471\n1351.7451 24.1389\n1356.4486 2.2561\n1389.4933 10.4754\n1405.8756 13.1174\n1477.5538 12.1063\n1484.5751 5.6616\n1499.9665 10.5560\n1524.4702 18.9191\n1558.0729 0.0454\n1630.2358 2.9785\n1640.2286 16.4720\n1680.5680 4.1938\n3092.8049 24.5393\n3158.5071 6.5248\n3182.0432 1.7366\n3191.0029 7.8629\n3198.4612 6.4730\n3201.3267 12.4338\n3201.5417 23.7760\n3208.9254 23.5478\n3218.2487 6.3365\n3233.2863 9.7647\n3238.5619 8.7092\n3244.4911 1.4705"
rotational.constants:"1.07450 GHz\n0.41025 GHz\n0.34435 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C71880029): 62 ms
reading 26 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
26 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.
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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): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -917.386282490 hartree |
| Dipole moment: | 1.5843 debye |
| Rotational constants: | 1.07450 GHz 0.41025 GHz 0.34435 GHz |