Structure for ortho-Methoxyacetophenone
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-(2-methoxyphenyl)-
NIST 06201314163D 1 1.00000 -499.41576
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Ethanone, 1-(2-methoxyphenyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-06-20"
cas.number:"579-74-8"
synonyms:"Ethanone, 1-(2-methoxyphenyl)-\nAcetophenone, 2'-methoxy-\nAcetophenone, o-methoxy-\n1-(2-Methoxyphenyl)ethanone"
method:"B3LYP/6-31G*"
dipole.moment:"4.6500 debye"
electronic.energy:"-499.415761542 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n34.8451 2.8323\n93.4235 4.5038\n123.7299 0.0036\n199.5039 0.7156\n223.8097 0.2737\n237.1541 0.3889\n288.3822 5.9116\n291.9754 1.2936\n351.2261 4.2177\n400.9331 1.0318\n432.9611 0.0114\n521.6010 7.8493\n539.9234 3.3298\n603.2203 13.3633\n604.1511 12.0527\n606.8947 2.9876\n717.0563 1.8907\n745.1961 0.6707\n777.3982 54.0538\n822.9106 8.5447\n865.8448 0.4027\n968.8548 1.7630\n982.2744 29.8098\n998.1140 1.0873\n1062.7562 3.3141\n1064.6699 37.6721\n1073.7488 2.5537\n1096.6727 13.2114\n1160.2955 23.5022\n1182.9489 0.8751\n1198.2856 12.9147\n1216.8663 14.9357\n1266.1972 95.0201\n1285.4620 157.9296\n1327.3615 165.8660\n1356.8936 13.5656\n1418.5130 30.7216\n1483.3137 31.4799\n1487.5361 58.4706\n1503.0474 7.8316\n1505.9551 5.8953\n1522.6175 5.8757\n1528.8189 108.8490\n1541.1726 7.6110\n1632.4255 17.7842\n1654.7595 80.3555\n1762.3904 180.6686\n3033.9297 52.7876\n3068.1681 2.8294\n3097.0332 35.9998\n3133.2278 7.8367\n3161.2522 19.3126\n3167.0786 18.4300\n3189.4411 5.8824\n3208.2746 18.9655\n3229.6154 6.9449\n3234.2491 10.8099"
rotational.constants:"1.35905 GHz\n1.15035 GHz\n0.62792 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C579748): 98 ms
reading 21 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
21 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 13 ms
Ethanone, 1-(2-methoxyphenyl)-
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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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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: | 2013-06-20 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -499.415761542 hartree |
| Dipole moment: | 4.6500 debye |
| Rotational constants: | 1.35905 GHz 1.15035 GHz 0.62792 GHz |