Structure for N-Acetyl-2-methyl-indole
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R135281)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R135281
The Resolver thinks Mol
NIST 07061511173D 1 1.00000 -555.78675
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:"2015-07-06"
webbook.id:"R135281"
method:"B3LYP/6-31G*"
dipole.moment:"3.3380 debye"
electronic.energy:"-555.786746301 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n14.2372 2.3298\n81.3054 2.1453\n135.5471 0.9941\n145.8127 0.4522\n227.6872 5.1051\n266.7938 0.0218\n301.4162 0.1602\n314.6745 1.0214\n337.5547 0.2058\n350.2211 1.4562\n423.5630 0.5398\n445.7595 1.9888\n488.1392 0.4838\n557.9156 2.1931\n586.6116 4.6690\n596.6723 2.9108\n602.3556 26.7155\n626.9959 1.0818\n655.7517 10.3828\n705.9374 4.3832\n763.7814 20.8742\n772.4531 23.2576\n829.3427 23.2219\n870.6861 2.1269\n882.7189 0.9738\n909.1039 1.9898\n944.2955 2.4589\n984.6575 0.3189\n1009.4103 34.9882\n1048.5538 0.6747\n1057.1326 13.6637\n1061.5601 3.7622\n1076.2763 3.9511\n1080.8213 14.7778\n1142.2473 0.7557\n1185.8624 4.0844\n1190.7247 0.4891\n1225.9757 48.1960\n1273.5566 17.8189\n1338.2630 47.7540\n1352.9770 366.0295\n1359.1787 12.5049\n1408.8986 17.3930\n1420.7257 100.0113\n1454.0435 5.0309\n1490.6095 49.0173\n1498.0946 53.3362\n1503.0547 0.1791\n1520.7146 5.1358\n1530.2741 15.8652\n1534.0900 7.3798\n1624.6495 10.0957\n1656.5818 26.8745\n1663.6935 1.9383\n1784.5278 195.7889\n3053.3252 40.2841\n3082.3474 9.2520\n3106.9289 13.9409\n3137.0812 15.6977\n3153.0238 10.6467\n3180.3195 5.9354\n3183.0141 1.0185\n3194.3561 22.0287\n3207.3621 33.8774\n3250.7877 7.5725\n3290.7992 2.1494"
rotational.constants:"1.45614 GHz\n0.68533 GHz\n0.46878 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Avi Newman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R135281): 1114 ms
reading 24 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
24 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: | 2015-07-06 |
| Contributor(s): | Avi Newman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -555.786746301 hartree |
| Dipole moment: | 3.3380 debye |
| Rotational constants: | 1.45614 GHz 0.68533 GHz 0.46878 GHz |