Structure for Decanedioic acid, dimethyl 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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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C106796)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C106796
The Resolver thinks Mol
NIST 07071515393D 1 1.00000 -771.45816
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:"106-79-6"
method:"B3LYP/6-31G*"
dipole.moment:"0.0016 debye"
electronic.energy:"-771.458161475 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n15.1209 2.0160\n16.7735 1.2211\n24.9852 0.0034\n29.9799 0.5793\n50.5018 0.0000\n61.8026 0.1007\n77.3952 0.0000\n100.4919 0.5902\n114.1264 0.0000\n130.6258 0.1188\n131.3886 0.3811\n148.1026 2.4458\n149.4469 0.0000\n152.8540 0.0000\n160.0997 1.0664\n180.8246 12.1946\n183.0158 0.0009\n230.7430 0.0000\n296.2323 32.3041\n312.4826 0.4966\n335.5377 0.0000\n389.9501 16.4002\n460.8609 0.0000\n475.5615 0.0000\n528.7695 2.2027\n581.9580 1.2862\n582.1021 5.5697\n702.7747 11.7909\n708.2390 0.0002\n737.1807 7.7725\n739.4254 0.0086\n760.6153 4.6496\n807.9555 0.0000\n872.3734 5.2671\n900.0271 18.2584\n904.1601 0.0026\n949.2493 0.0000\n992.5607 0.0004\n1011.0984 20.1396\n1023.6519 3.2050\n1031.8326 1.6047\n1036.9307 0.0002\n1069.7758 0.0001\n1070.7141 26.1467\n1082.0996 0.0012\n1090.8799 4.8159\n1125.7952 0.0000\n1143.2203 0.0000\n1154.6635 1.8634\n1185.0963 0.9451\n1185.2040 0.9869\n1204.2040 475.2123\n1208.8576 0.0224\n1221.6788 127.5588\n1225.2173 0.0180\n1242.0329 0.0003\n1258.7970 203.8268\n1281.5257 0.4890\n1300.0185 0.0000\n1318.1264 0.0002\n1338.3194 71.1188\n1339.6780 94.5138\n1340.7171 0.0356\n1352.8175 0.2223\n1353.0838 0.0001\n1378.1940 0.0001\n1409.6244 85.7089\n1427.7844 0.0006\n1431.3094 0.0078\n1433.9810 23.4593\n1491.7555 8.6975\n1491.8066 5.0052\n1493.2533 22.8851\n1493.3263 8.9511\n1513.2027 0.8113\n1513.2570 5.5634\n1513.3233 5.7004\n1515.2287 0.0001\n1516.5677 0.0001\n1524.2335 6.4581\n1525.6826 0.3367\n1525.7991 15.9017\n1534.9167 0.0000\n1543.2909 5.4045\n1826.1515 16.7343\n1826.2691 352.4130\n3011.3650 7.7914\n3014.3150 0.0365\n3015.8786 0.0200\n3026.2582 88.2160\n3033.9287 0.0205\n3037.3427 6.1265\n3043.0706 5.5855\n3043.5070 3.5878\n3050.8784 0.0707\n3054.7703 6.0352\n3055.1371 77.5769\n3067.8603 33.3931\n3070.9779 0.3046\n3073.3626 39.3778\n3073.5957 29.5037\n3074.2623 33.2979\n3097.4104 1.5168\n3098.3040 127.4526\n3146.6194 22.9300\n3146.8319 24.2238\n3178.9339 19.6433\n3179.4071 19.4631"
rotational.constants:"3.75935 GHz\n0.07940 GHz\n0.07813 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ashley Zhang"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C106796): 285 ms
reading 38 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
38 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.
Moving the mouse pointer over or near a line will display the coordinates of the peak. The number of digits shown do not reflect the uncertainty of the value.
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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: | -771.458161475 hartree |
| Dipole moment: | 0.0016 debye |
| Rotational constants: | 3.75935 GHz 0.07940 GHz 0.07813 GHz |