Structure for 2-Pentanone, 3,3,4,4-tetramethyl-
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
NIST 07071505133D 1 1.00000 -429.02432
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:"2015-07-07"
cas.number:"865-66-7"
method:"B3LYP/6-31G*"
dipole.moment:"2.4800 debye"
electronic.energy:"-429.024317164 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n68.1148 3.7509\n98.1082 1.5804\n149.8009 0.4555\n188.4923 0.8991\n223.5020 0.0708\n252.2981 0.2668\n265.5009 0.1106\n279.7555 0.0264\n288.5202 3.0117\n301.7876 0.1885\n303.4614 0.9064\n335.7512 0.6653\n352.7350 0.7559\n371.3588 0.2343\n375.5090 0.1888\n403.7778 0.2436\n425.5909 0.4722\n445.0318 0.3247\n496.1435 1.5016\n567.8844 6.9208\n594.4481 2.7118\n649.6770 2.0186\n749.7513 5.8088\n842.7206 0.9699\n921.3948 0.3900\n941.9712 0.2780\n944.4030 0.4179\n959.0722 1.6210\n974.8208 8.0904\n978.1921 12.5656\n1029.7648 1.0292\n1035.3695 2.0076\n1063.8710 0.4878\n1070.6646 1.9038\n1149.3824 52.9291\n1182.6938 5.1996\n1201.9152 11.5001\n1232.6232 18.3013\n1256.9164 9.8292\n1268.8527 3.4576\n1287.5518 17.6261\n1412.0587 30.5915\n1423.2957 4.6525\n1428.4343 4.6482\n1434.6915 13.4122\n1448.5352 15.7067\n1465.9889 3.4951\n1490.3654 11.5579\n1506.5710 4.5320\n1512.5087 0.9106\n1516.4739 1.3033\n1520.5130 2.0813\n1523.0143 0.0613\n1529.0976 2.3510\n1538.2502 10.8622\n1540.3087 11.6783\n1547.2285 12.4424\n1552.1712 5.4582\n1556.6564 1.6950\n1786.3067 111.0820\n3045.2118 22.1274\n3049.3357 13.7863\n3054.4044 13.3342\n3055.1915 24.8971\n3058.0944 19.6294\n3065.0826 17.2845\n3105.5618 7.4114\n3109.0537 7.4424\n3112.2242 41.4807\n3115.3922 22.9198\n3115.9092 51.3554\n3120.1989 22.8749\n3125.6783 22.4618\n3129.1755 52.7375\n3137.3187 27.1214\n3150.7999 13.7157\n3166.4166 9.6808\n3170.1960 10.9020"
rotational.constants:"1.63417 GHz\n1.09193 GHz\n1.06415 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C865667): 78 ms
reading 28 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
28 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 8 ms
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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.
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Additonal code used was developed at NIST: plot-data.js.
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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: | 2015-07-07 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -429.024317164 hartree |
| Dipole moment: | 2.4800 debye |
| Rotational constants: | 1.63417 GHz 1.09193 GHz 1.06415 GHz |