Structure for Ethanone, 1-[4-(2-phenylethyl)phenyl]-
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
Ethanone, 1-[4-(2-phenylethyl)phenyl]-
NIST 11121313213D 1 1.00000 -694.57827
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Ethanone, 1-[4-(2-phenylethyl)phenyl]-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-12"
cas.number:"785-78-4"
synonyms:"Ethanone, 1-[4-(2-phenylethyl)phenyl]-\nAcetophenone, 4'-phenethyl-\n1-[4-(2-Phenylethyl)phenyl]ethanone\n4-(Phenethyl)acetophenone"
method:"B3LYP/6-31G*"
dipole.moment:"3.2369 debye"
electronic.energy:"-694.578272608 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n18.0076 0.6581\n30.5143 0.4068\n38.9561 0.1635\n52.1192 0.4929\n70.7782 2.6127\n95.3248 0.2906\n145.8634 0.1547\n157.7714 0.1912\n192.0666 4.2874\n243.5333 0.1652\n316.2320 0.9367\n320.7060 1.5507\n361.1216 0.2601\n376.4579 2.2555\n417.1606 0.0012\n418.2574 0.0204\n464.9760 0.8061\n489.0377 1.1071\n530.4430 12.1424\n562.1054 4.4744\n599.8965 16.7134\n615.8280 18.6759\n636.7992 0.0028\n652.5550 0.5734\n698.6140 6.8026\n717.1597 24.8239\n752.7714 0.3702\n769.0699 17.2812\n779.7106 0.0145\n817.8773 1.3424\n837.0812 25.8779\n860.0034 0.0009\n862.9767 0.8498\n882.3966 8.4501\n923.4142 1.3465\n964.5433 0.5978\n964.8810 0.4554\n966.4062 42.4431\n993.0561 0.5458\n994.9420 0.3230\n1013.6152 1.1169\n1017.6372 0.2558\n1018.4043 1.0106\n1037.3112 5.3699\n1057.0312 1.5250\n1059.0004 2.6933\n1099.8650 1.6931\n1107.0259 5.1418\n1142.9188 1.6957\n1177.0213 5.0084\n1192.6149 0.0045\n1213.4987 0.0796\n1215.6371 31.4143\n1232.6839 1.0687\n1234.7959 4.3810\n1293.3347 233.6943\n1308.1322 0.7450\n1309.6464 2.2278\n1347.9890 6.7566\n1361.5542 0.0996\n1368.7324 0.7638\n1372.8529 1.3527\n1382.1742 0.3678\n1411.4158 42.1843\n1460.1762 26.1580\n1499.1018 9.5710\n1501.8070 4.3447\n1507.9623 9.3416\n1513.8965 0.8311\n1530.4930 4.2572\n1546.9198 12.3405\n1555.6297 0.5726\n1621.7079 10.8331\n1644.0128 1.3041\n1664.9997 61.2390\n1666.2697 34.0513\n1776.5505 184.6387\n3044.8560 0.5710\n3053.3351 3.0579\n3054.7723 50.2920\n3078.9488 0.1757\n3101.6835 23.9074\n3112.5528 10.2825\n3169.6648 15.5946\n3171.3294 12.7797\n3172.2364 6.6095\n3178.7793 13.4938\n3179.5388 15.6128\n3186.8443 4.9364\n3196.0447 39.8015\n3208.6968 27.5907\n3209.5092 12.4325\n3224.3168 2.6497"
rotational.constants:"1.93463 GHz\n0.14749 GHz\n0.13967 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C785784): 73 ms
reading 33 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
33 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 10 ms
Ethanone, 1-[4-(2-phenylethyl)phenyl]-
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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: | 2013-11-12 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -694.578272608 hartree |
| Dipole moment: | 3.2369 debye |
| Rotational constants: | 1.93463 GHz 0.14749 GHz 0.13967 GHz |