Structure for 9-Methyl-1-phenyldecan-1-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=R508897)
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The Resolver thinks Mol
NIST 06101516063D 1 1.00000 -738.71927
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:"2015-06-10"
webbook.id:"R508897"
method:"B3LYP/6-31G*"
dipole.moment:"2.6925 debye"
electronic.energy:"-738.719266589 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n17.4179 0.0293\n21.8981 0.4450\n29.0142 0.2826\n40.0553 0.4630\n63.4004 0.0204\n72.0007 1.2425\n81.2182 0.2489\n112.7802 0.0772\n114.5388 1.0184\n142.7360 0.7968\n153.8406 0.1210\n157.0175 0.0396\n165.7956 0.1322\n172.4829 0.2324\n228.9840 0.1547\n246.6174 2.6740\n258.8601 1.0890\n300.2577 3.6613\n322.3489 2.6612\n387.7780 0.6546\n397.8154 3.0500\n414.6905 0.0055\n426.8538 0.3935\n430.5330 0.0450\n464.3256 0.3266\n494.7590 1.9197\n517.8400 3.7193\n584.6142 4.7229\n632.1165 0.2346\n670.3836 15.1039\n706.1319 21.9349\n736.5363 12.5226\n741.3901 0.7383\n761.4625 19.9932\n782.8829 7.9730\n799.8306 2.9273\n823.5646 0.6270\n843.9952 0.3957\n866.4666 0.2593\n909.4576 1.2164\n939.2946 1.8455\n947.3479 1.2173\n954.8112 2.4931\n974.1383 0.1060\n984.1553 0.4783\n986.3753 45.8149\n996.8162 5.4615\n1010.8829 0.2467\n1013.6690 2.0978\n1018.6651 2.6156\n1030.6500 12.3818\n1057.3425 0.2743\n1061.3589 0.8517\n1064.4113 1.7975\n1070.5933 0.4395\n1073.5433 0.4430\n1102.0975 1.4133\n1114.7001 3.2135\n1131.5712 0.0109\n1160.0376 0.5491\n1193.5097 4.0220\n1204.5548 1.9916\n1209.5900 65.2595\n1218.9386 3.4477\n1222.7787 48.8897\n1255.3110 28.8879\n1256.3746 0.3039\n1295.8344 32.6993\n1301.5466 4.8348\n1331.7936 1.5220\n1336.5424 14.6198\n1338.7092 0.0144\n1349.2313 0.0863\n1350.5666 4.5936\n1354.0199 0.6045\n1367.2665 8.6852\n1369.6377 27.2550\n1387.6510 9.6769\n1397.3232 10.9420\n1416.5186 19.3696\n1423.7740 3.7232\n1425.9604 1.6936\n1432.1390 4.3627\n1450.7797 3.4415\n1489.4274 2.7630\n1495.7964 21.1585\n1508.0833 0.2215\n1512.9223 1.2311\n1514.9810 0.0395\n1520.2901 0.4702\n1521.4855 0.9869\n1526.0808 2.2677\n1533.0507 0.3775\n1535.1704 2.7230\n1540.2197 0.7078\n1541.3953 3.7375\n1543.4361 9.1979\n1638.7256 9.8420\n1658.7479 17.8562\n1772.0451 131.6007\n3001.3773 6.4457\n3007.9042 13.6115\n3008.8147 0.2683\n3012.9176 6.6230\n3017.8709 1.2724\n3022.4063 16.2430\n3025.9701 113.3725\n3032.2042 4.6255\n3034.3938 32.5153\n3037.3701 16.1410\n3040.6388 8.0123\n3040.7595 27.8185\n3050.6921 7.2658\n3056.0113 31.8071\n3060.5638 2.9728\n3076.4798 114.1066\n3096.3563 5.7819\n3097.0723 65.2697\n3102.5568 76.9168\n3107.2791 54.6241\n3118.2670 43.7182\n3184.9097 0.0966\n3195.2220 11.8020\n3205.9981 31.7303\n3215.3314 13.1276\n3226.1344 6.7161"
rotational.constants:"1.86002 GHz\n0.07722 GHz\n0.07489 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sarah Wollman"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R508897): 169 ms
reading 44 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
44 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: | 2015-06-10 |
| Contributor(s): | Sarah Wollman |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -738.719266589 hartree |
| Dipole moment: | 2.6925 debye |
| Rotational constants: | 1.86002 GHz 0.07722 GHz 0.07489 GHz |