Structure for Acetaminophen
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
Acetamide, N-(4-hydroxyphenyl)-
NIST 07181300073D 1 1.00000 -515.48029
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
Acetamide, N-(4-hydroxyphenyl)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-07-18"
cas.number:"103-90-2"
synonyms:"Acetamide, N-(4-hydroxyphenyl)-\nAcetanilide, 4'-hydroxy-\n178: PN: WO2011052715 PAGE: 89 claimed sequence\n4-(Acetylamino)phenol"
method:"B3LYP/6-31G*"
dipole.moment:"2.0469 debye"
electronic.energy:"-515.480294601 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n36.3383 1.1142\n51.8853 8.5160\n77.7011 2.2800\n155.8135 8.6907\n186.8655 0.0220\n314.5331 0.0276\n329.3139 0.8978\n342.4624 120.2465\n381.5043 2.0041\n422.8362 0.1179\n429.1939 10.0923\n505.7188 21.5390\n521.7910 80.9255\n532.3302 0.0581\n625.6479 5.2475\n629.7604 0.2755\n659.0204 0.0192\n714.1769 0.1417\n805.5444 17.4694\n817.4689 0.0002\n836.3394 59.0287\n872.5151 4.0618\n931.7186 0.0009\n958.9382 2.7682\n969.1966 1.5012\n1023.3362 17.0140\n1034.0890 5.2984\n1065.5462 9.8078\n1140.0721 29.8658\n1203.3011 48.9863\n1211.2543 143.7393\n1252.6172 17.3435\n1278.1071 198.6369\n1310.8844 44.5484\n1353.9807 82.9031\n1384.2466 12.8245\n1428.3255 22.8544\n1471.2319 22.4769\n1499.4144 5.6809\n1519.0437 7.8722\n1564.4744 345.4078\n1579.4460 261.8304\n1659.7589 7.1751\n1681.2671 10.2967\n1784.2948 220.1375\n3063.4544 10.9113\n3137.8439 17.9642\n3141.2629 7.2938\n3168.2755 40.4496\n3170.2666 0.0662\n3218.4697 7.5481\n3273.8871 4.6467\n3617.5866 14.7109\n3753.3927 47.1049"
rotational.constants:"3.60429 GHz\n0.54282 GHz\n0.47315 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Michael Liou"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C103902): 137 ms
reading 20 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
20 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
Acetamide, N-(4-hydroxyphenyl)-
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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: | 2013-07-18 |
| Contributor(s): | Michael Liou |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -515.480294601 hartree |
| Dipole moment: | 2.0469 debye |
| Rotational constants: | 3.60429 GHz 0.54282 GHz 0.47315 GHz |