Structure for 1-Methyl-4-(2-propynyl-sulphonyl)benzene
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=C16192077)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C16192077
The Resolver thinks Mol
NIST 07091515473D 1 1.00000 -935.58517
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:"16192-07-7"
method:"B3LYP/6-31G*"
dipole.moment:"5.4870 debye"
electronic.energy:"-935.585172909 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n36.2728 0.3419\n49.4311 0.6461\n52.8214 0.3064\n55.0832 0.6555\n123.2847 1.2421\n163.4802 0.8786\n178.9056 1.8092\n269.2730 3.3647\n271.2563 0.3118\n321.5524 2.0823\n329.8538 2.3966\n346.5101 2.1378\n369.8668 5.1758\n416.7474 0.0212\n423.6271 0.2861\n484.1975 11.2570\n506.9765 32.5245\n572.2325 61.4637\n612.4884 43.5933\n640.3025 55.3422\n647.8265 0.0775\n667.2690 163.0389\n693.5220 2.6237\n725.8676 21.1462\n817.5018 10.6734\n834.5122 19.3301\n860.6161 0.0646\n908.7028 0.0010\n978.5972 0.1569\n979.6456 0.0699\n991.5676 0.7730\n1021.6165 0.0346\n1034.1208 4.9646\n1075.5038 17.5617\n1089.6241 46.6099\n1136.0164 157.4607\n1147.3477 6.4344\n1189.7701 9.8618\n1216.8213 4.3733\n1238.2195 3.1943\n1277.7197 1.2420\n1323.6636 132.1011\n1340.8832 0.2041\n1356.5048 4.1035\n1442.7603 0.1484\n1445.3993 10.2046\n1470.3052 2.4133\n1517.7506 6.4174\n1519.4106 12.9465\n1541.5702 5.7114\n1629.7468 0.5245\n1655.7778 21.9977\n2248.2726 0.9371\n3046.8836 21.5021\n3068.7752 9.2109\n3105.6849 16.6713\n3121.7396 0.6213\n3132.3083 13.2288\n3189.8181 14.8365\n3190.6858 11.4551\n3223.7304 1.2259\n3224.4065 2.2398\n3494.8879 70.6166"
rotational.constants:"1.93043 GHz\n0.35581 GHz\n0.34898 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C16192077): 214 ms
reading 23 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
23 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 9 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.
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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): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -935.585172909 hartree |
| Dipole moment: | 5.4870 debye |
| Rotational constants: | 1.93043 GHz 0.35581 GHz 0.34898 GHz |