Structure for 1-Phenoxypropan-2-ol
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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The Resolver thinks Mol
2-Propanol, 1-phenoxy-
NIST 11071316233D 1 1.00000 -500.61465
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
2-Propanol, 1-phenoxy-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-07"
cas.number:"770-35-4"
synonyms:"2-Propanol, 1-phenoxy-\n(±)-1-Phenoxy-2-propanol\n1-Phenoxy-2-propanol\n2-Phenoxy-1-methylethanol"
method:"B3LYP/6-31G*"
dipole.moment:"1.6369 debye"
electronic.energy:"-500.614647099 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n44.1372 0.2175\n49.3226 0.7743\n118.7253 0.9821\n141.0446 3.5033\n210.0429 2.1960\n240.6430 0.0582\n247.1783 1.4019\n379.9243 0.6490\n396.3782 96.2936\n418.6525 0.9382\n424.9497 1.5091\n453.0527 75.2047\n519.8480 4.0396\n540.4933 4.8051\n629.0793 0.5931\n665.6534 2.0700\n702.3805 10.4756\n766.9481 54.0296\n830.1783 0.3653\n834.6888 6.6853\n847.3644 17.1268\n893.6351 5.0377\n950.0868 1.6203\n957.3776 0.1606\n975.0415 19.5164\n983.9097 1.4495\n1013.6536 5.0221\n1021.1987 58.1319\n1056.1165 7.4158\n1084.1172 59.6995\n1114.9285 6.9719\n1145.6925 41.3387\n1166.9517 31.6580\n1189.7998 2.3183\n1207.0166 16.0156\n1275.0562 27.8650\n1287.3081 299.0410\n1320.3686 4.9935\n1349.6104 22.0998\n1370.9979 10.8216\n1386.5157 10.1149\n1416.2015 15.4121\n1435.5474 32.4890\n1446.0103 59.4550\n1505.2855 0.8170\n1519.4788 15.4894\n1528.5529 9.3923\n1530.6628 60.7513\n1550.8538 53.1481\n1646.1753 20.1780\n1664.9236 74.7005\n3024.1740 21.9390\n3053.5229 13.6301\n3067.0298 33.3939\n3075.1481 42.5778\n3121.5980 31.2959\n3141.0272 29.3709\n3184.9935 2.4977\n3192.5014 13.7530\n3207.7501 28.9788\n3215.2558 14.4994\n3227.0463 7.1794\n3720.2667 21.5073"
rotational.constants:"3.02081 GHz\n0.51878 GHz\n0.48741 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C770354): 191 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
2-Propanol, 1-phenoxy-
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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: | 2013-11-07 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -500.614647099 hartree |
| Dipole moment: | 1.6369 debye |
| Rotational constants: | 3.02081 GHz 0.51878 GHz 0.48741 GHz |