Structure for 1-Propanol, 3-phenoxy-
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=C6180616)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C6180616
The Resolver thinks Mol
NIST 07171419153D 1 1.00000 -500.60586
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:"2014-07-17"
cas.number:"6180-61-6"
method:"B3LYP/6-31G*"
dipole.moment:"2.6026 debye"
electronic.energy:"-500.605855525 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n36.4144 0.3126\n65.1706 9.0330\n82.6560 0.7499\n113.5037 0.9085\n151.4497 0.0844\n228.8420 1.0031\n243.3703 0.5013\n284.5573 1.5256\n286.3175 126.0070\n424.4074 0.0126\n433.1518 10.2740\n508.1693 8.1135\n521.3122 4.2817\n605.6022 11.8259\n629.8539 0.4962\n702.8229 10.9581\n766.1662 53.7399\n795.1700 0.5643\n831.5147 0.0425\n832.4361 20.4177\n891.3524 6.6026\n911.7611 0.2102\n956.0352 0.0572\n981.9783 0.2556\n1013.2842 0.6608\n1030.7877 3.2317\n1050.9746 34.8468\n1063.8192 118.4260\n1080.3274 16.7941\n1107.4739 9.1766\n1117.0778 16.8907\n1186.7995 5.3074\n1189.0637 3.0875\n1208.1368 15.8496\n1241.7116 0.0588\n1256.0040 51.7816\n1291.5962 292.7594\n1322.9503 0.3083\n1325.3141 0.3845\n1337.4657 38.8593\n1350.3303 16.1793\n1372.7716 11.8617\n1448.2909 40.1834\n1487.9402 18.4095\n1505.0543 0.7821\n1529.6583 4.7964\n1541.9979 102.1777\n1555.6306 6.9554\n1564.0676 3.8260\n1644.7902 21.6355\n1665.7486 77.7048\n2975.0323 49.3835\n2998.9112 60.1971\n3003.0650 42.4288\n3038.2985 44.3387\n3070.8629 17.9466\n3117.9061 35.1868\n3182.6134 2.7712\n3190.3282 16.5181\n3207.3908 32.8580\n3216.1953 11.7317\n3225.9533 9.3260\n3755.4587 13.7428"
rotational.constants:"4.38300 GHz\n0.38792 GHz\n0.35879 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C6180616): 66 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: 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.
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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: | 2014-07-17 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -500.605855525 hartree |
| Dipole moment: | 2.6026 debye |
| Rotational constants: | 4.38300 GHz 0.38792 GHz 0.35879 GHz |