Structure for 2-Butylaniline
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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Jmol JavaScript applet MoleculeDisplay__215747363419184__ initializing
Jmol getValue debug null
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Jmol getValue allowjavascript null
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(C) 2015 Jmol Development
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2696857)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2696857
The Resolver thinks Mol
NIST 08031215043D 1 1.00000 -444.85974
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:"2012-08-03"
cas.number:"2696-85-7"
method:"B3LYP/6-31G*"
dipole.moment:"1.6154 debye"
electronic.energy:"-444.859736789 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n52.2522 0.0855\n69.6585 0.0195\n78.6265 0.5197\n136.6978 0.2428\n179.3444 0.5637\n239.6464 1.5279\n244.7791 0.9511\n293.3588 8.7488\n310.9703 27.8879\n341.4624 1.4278\n390.5808 1.2386\n442.5909 0.0273\n483.3333 19.7386\n539.9231 3.6561\n566.7887 9.6679\n616.3410 6.8450\n663.7550 237.4534\n742.3447 1.6435\n745.1959 6.7438\n763.4925 65.7506\n776.1522 11.8517\n805.5581 0.1185\n854.5823 2.1956\n870.4821 3.9668\n914.5185 2.1674\n932.3838 0.8317\n945.7701 1.1296\n962.8123 0.0457\n1014.7441 0.4262\n1066.0057 0.2244\n1067.4384 1.7623\n1075.7916 2.0455\n1124.7476 7.1277\n1131.9329 6.2858\n1182.9424 4.7362\n1193.9866 2.9826\n1222.6196 0.7278\n1248.2917 0.6391\n1294.2979 4.0897\n1301.3815 15.5159\n1325.2487 20.9848\n1345.1842 0.9868\n1351.8312 4.0711\n1373.1564 6.0387\n1381.7579 1.8092\n1416.7154 2.4168\n1442.9371 1.3926\n1503.6415 16.6358\n1517.2293 0.1459\n1520.7767 1.7928\n1529.6401 6.1242\n1533.1239 0.8709\n1543.0600 4.5192\n1548.7837 42.1012\n1641.1748 6.9684\n1664.8454 7.4189\n1696.7448 91.9892\n2991.6742 34.6567\n3019.1032 28.1496\n3039.1827 18.7684\n3043.3677 45.1826\n3045.8477 22.5202\n3058.5995 9.7629\n3086.5903 28.9723\n3107.9598 62.8626\n3110.7066 46.3910\n3166.3858 21.8415\n3171.2615 5.4095\n3189.5488 28.1161\n3207.4490 28.1713\n3539.8156 4.7111\n3636.5468 6.0808"
rotational.constants:"2.28623 GHz\n0.54445 GHz\n0.47613 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Alexander Yang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C2696857): 75 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
Script completed
Jmol script terminated
__Exporter exportScale: 10
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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)
The interactive plot requires a browser with JavaScript and HTML 5 canvas support.
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.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
The following components were used in generating the plot:
- jQuery
- jQuery UI
- Flot
- Plugins for Flot:
- Resize (distributed with Flot)
- Selection (distributed with Flot)
- Axis labels
Additonal code used was developed at NIST: plot-data.js.
Use or mention of technologies or programs in this web site is not intended to imply recommendation or endorsement by the National Institute of Standards and Technology, nor is it intended to imply that these items are necessarily the best available for the purpose.
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: | 2012-08-03 |
| Contributor(s): | Alexander Yang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -444.859736789 hartree |
| Dipole moment: | 1.6154 debye |
| Rotational constants: | 2.28623 GHz 0.54445 GHz 0.47613 GHz |