Structure for Formic acid, heptyl ester
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=C112232)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C112232
The Resolver thinks Mol
NIST 07071500293D 1 1.00000 -464.94364
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:"2015-07-07"
cas.number:"112-23-2"
method:"B3LYP/6-31G*"
dipole.moment:"4.4507 debye"
electronic.energy:"-464.943635898 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n33.9201 1.0217\n39.9031 0.4093\n68.4637 1.3407\n81.1711 3.4095\n100.4656 0.3485\n137.3318 1.5036\n151.2540 11.9787\n156.3150 3.0480\n214.4920 0.1196\n244.4003 0.4397\n248.6552 0.0038\n354.8471 1.3768\n383.7396 1.3952\n447.2048 1.9935\n486.2261 2.6976\n677.3929 8.6222\n739.3916 4.6458\n748.8973 0.1854\n780.0797 1.2222\n846.2461 0.1956\n906.0169 1.1083\n938.8228 1.8102\n999.9489 5.7706\n1024.2393 13.4540\n1034.9268 2.7353\n1040.3036 2.6603\n1055.2987 29.0316\n1060.4044 2.9333\n1073.7689 0.6753\n1080.8903 4.7529\n1147.1501 122.7558\n1153.7801 139.9545\n1223.8213 42.6876\n1257.9131 63.4976\n1260.7180 5.8859\n1300.2307 39.7696\n1318.7062 1.2922\n1335.5386 8.6783\n1342.7563 18.5953\n1351.3529 2.6479\n1356.3278 15.8324\n1375.0213 1.4625\n1414.1344 0.5152\n1427.2191 1.8215\n1430.1231 8.3258\n1442.2383 1.1350\n1454.1601 4.9494\n1514.8070 0.5049\n1515.4348 0.0368\n1519.8861 0.0163\n1525.4644 0.8877\n1530.1844 6.1052\n1533.7233 0.5847\n1541.3328 0.2610\n1545.8155 5.5687\n1871.2830 447.5950\n2967.4359 66.2334\n3012.5072 0.9837\n3015.2629 2.3739\n3021.9571 8.7763\n3030.0597 71.1220\n3035.0585 0.3861\n3036.8863 11.1896\n3040.3402 25.3340\n3042.3755 37.8830\n3044.0692 51.3134\n3057.3486 1.6202\n3072.5467 57.0297\n3086.4138 46.0458\n3106.5922 66.6469\n3113.2273 42.5273\n3116.4564 51.6179"
rotational.constants:"6.78846 GHz\n0.28150 GHz\n0.27728 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C112232): 125 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: 8 ms
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Jmol script terminated
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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)
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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.
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:
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- 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.
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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: | 2015-07-07 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -464.943635898 hartree |
| Dipole moment: | 4.4507 debye |
| Rotational constants: | 6.78846 GHz 0.28150 GHz 0.27728 GHz |