Structure for 4-(2-Methylphenyl)-but-3-en-2-one
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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C16927825)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C16927825
The Resolver thinks Mol
NIST 06181211513D 1 1.00000 -501.61313
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:"2012-06-18"
cas.number:"16927-82-5"
method:"B3LYP/6-31G*"
dipole.moment:"4.1142 debye"
electronic.energy:"-501.613133060 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n24.7463 2.9231\n77.6608 0.1592\n93.5302 2.3292\n116.0960 0.1086\n142.2778 0.8967\n167.8747 0.7127\n186.8618 1.6762\n233.7091 1.7647\n284.1676 2.7600\n301.1644 1.1924\n430.1940 0.3861\n453.4373 2.7325\n465.6897 5.3112\n510.2026 0.3938\n545.2227 2.5959\n573.2021 24.3707\n588.9278 0.1278\n628.0897 2.8081\n732.0835 3.9858\n771.4410 35.7563\n784.6142 0.8657\n829.6774 3.5648\n860.8082 0.0901\n877.1905 0.1520\n890.2631 0.2352\n953.1764 0.2897\n988.3375 0.3838\n1020.2179 1.2705\n1022.8831 36.0515\n1026.4313 29.1110\n1055.0825 1.5570\n1074.4767 3.1548\n1083.9351 1.6406\n1130.0370 1.2493\n1199.6079 1.2961\n1218.8666 1.5796\n1253.0306 71.0471\n1284.0520 163.4143\n1294.3302 31.8205\n1332.5553 29.3674\n1344.2068 2.0704\n1377.7348 12.5792\n1411.1024 43.2988\n1445.6398 0.7843\n1493.8106 6.3766\n1500.4350 5.4285\n1508.6728 8.2550\n1519.2220 8.2105\n1522.9837 18.0908\n1538.4946 11.4040\n1625.7774 1.5651\n1657.9302 30.3603\n1690.8864 63.8155\n1760.9041 265.5379\n3042.8161 20.0587\n3053.3735 4.0178\n3094.5887 17.7631\n3112.8669 12.2411\n3129.7014 17.7197\n3168.5034 13.3430\n3181.7917 8.0852\n3189.8072 2.0083\n3194.0062 10.4678\n3198.0555 18.7162\n3206.1561 21.3605\n3216.6755 19.4319"
rotational.constants:"2.00641 GHz\n0.46657 GHz\n0.38252 GHz"
software:"Gaussian 09, Revision C.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C16927825): 95 ms
reading 24 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
24 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.
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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: | 2012-06-18 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision C.01 |
| Electronic energy: | -501.613133060 hartree |
| Dipole moment: | 4.1142 debye |
| Rotational constants: | 2.00641 GHz 0.46657 GHz 0.38252 GHz |