Structure for 7-Octenoic acid, methyl ester
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 07091518393D 1 1.00000 -503.03493
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:"2015-07-09"
cas.number:"15766-90-2"
method:"B3LYP/6-31G*"
dipole.moment:"1.7149 debye"
electronic.energy:"-503.034929817 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n19.0016 0.5626\n35.2763 0.0471\n55.8966 0.2890\n69.8464 0.0436\n90.3946 0.2347\n128.4095 0.6708\n134.4697 0.1256\n142.1786 0.1260\n169.7557 0.8282\n180.3521 6.3144\n224.2388 0.9417\n280.4853 6.0381\n349.3495 17.5771\n413.8133 1.6654\n439.1383 0.2656\n497.9924 0.3612\n582.0515 3.4576\n654.6629 9.9512\n706.1506 4.5710\n738.2375 5.4090\n766.8398 1.2846\n847.3185 3.2024\n901.7071 9.2192\n937.2169 35.3503\n940.3159 2.9601\n958.7079 0.8099\n1003.7652 4.8666\n1034.8083 16.1763\n1037.0940 4.6596\n1042.9468 1.1646\n1065.9553 12.2813\n1073.0102 0.9180\n1107.9167 4.2650\n1148.1238 1.0078\n1185.2255 0.9641\n1206.2282 200.0301\n1214.6670 10.7681\n1224.2828 114.8599\n1265.7572 58.6232\n1274.0524 0.5593\n1321.9032 37.4600\n1323.2620 24.4298\n1338.9322 14.7768\n1344.5474 0.6154\n1349.9862 1.0376\n1382.4553 35.9617\n1417.2491 20.4309\n1430.9420 16.2170\n1476.1175 0.7128\n1491.9808 7.3197\n1493.6373 14.9450\n1509.8855 2.6478\n1512.9576 5.6813\n1514.4752 0.4450\n1523.6794 1.4518\n1525.6806 8.3152\n1539.1080 4.8613\n1733.5541 9.9722\n1826.8045 185.2904\n3007.9273 9.0877\n3013.5202 26.8297\n3028.6570 34.0251\n3039.8667 10.4595\n3043.6215 5.1822\n3055.0434 2.9048\n3056.5914 45.8204\n3070.5193 6.8636\n3073.3665 33.7936\n3078.3637 34.5335\n3099.2519 65.6755\n3135.0136 29.7924\n3146.7276 23.4515\n3155.6398 7.5696\n3179.4022 19.5358\n3233.6649 23.3584"
rotational.constants:"5.59257 GHz\n0.25401 GHz\n0.24778 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=C15766902): 518 ms
reading 27 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
27 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 7 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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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: | 2015-07-09 |
| Contributor(s): | Ashley Zhang |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -503.034929817 hartree |
| Dipole moment: | 1.7149 debye |
| Rotational constants: | 5.59257 GHz 0.25401 GHz 0.24778 GHz |