Structure for Oxaloacetic acid, TMS
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=R95185)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R95185
The Resolver thinks Mol
NIST 07021513133D 1 1.00000 -1348.39894
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:"2015-07-02"
webbook.id:"R95185"
method:"B3LYP/6-31G*"
dipole.moment:"2.7690 debye"
electronic.energy:"-1348.39894262 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n14.7705 0.2533\n20.5699 0.5891\n30.9214 0.5811\n40.6975 1.4517\n50.2448 0.0096\n68.9862 0.3941\n78.2493 0.7206\n88.8754 1.1946\n113.4989 3.1560\n120.8781 1.5048\n128.0323 0.2782\n129.3413 0.0264\n142.1804 0.0485\n146.3145 0.0921\n148.0508 0.0564\n158.7657 0.0367\n165.9691 0.6835\n185.2834 0.3924\n188.2612 2.0061\n193.0365 0.0438\n201.2833 1.8248\n204.8087 0.1180\n233.9819 7.3739\n246.9923 10.5606\n256.8536 22.3142\n267.8652 4.3738\n288.6596 15.8500\n297.4741 12.0313\n366.9603 5.4816\n409.6204 15.3074\n503.9344 2.7292\n573.5098 5.2426\n592.3495 12.6511\n611.2097 11.7448\n640.5069 1.4973\n692.4937 23.9071\n700.7863 6.7800\n702.4737 8.9752\n703.2813 3.0994\n704.8867 4.8597\n710.8747 0.3575\n711.8933 0.2297\n729.8697 74.4518\n733.8585 82.7598\n770.6594 28.4876\n791.5586 28.0039\n792.7866 22.9818\n796.6209 38.2501\n823.3978 13.1214\n877.4990 42.0221\n895.6600 355.9765\n897.0886 82.7344\n898.6198 73.6118\n898.7320 153.9154\n904.4701 101.7612\n911.3290 142.9158\n963.0587 64.9100\n968.0004 115.2147\n1069.5944 245.2691\n1172.8186 61.5654\n1304.9072 166.4696\n1323.0898 576.8963\n1329.6700 72.1099\n1330.8999 38.1733\n1332.9509 34.5878\n1333.7947 115.9756\n1340.9592 48.0707\n1342.4082 29.4307\n1375.4799 18.4716\n1456.9334 35.1920\n1481.1593 0.0282\n1481.6460 0.0915\n1489.6554 0.3275\n1491.1479 0.7119\n1491.4967 0.7203\n1491.8836 1.5412\n1493.5336 7.2304\n1494.7113 6.0055\n1498.3063 1.7455\n1499.7747 1.8493\n1510.1510 13.7297\n1511.9501 14.9847\n1783.8727 182.5183\n1809.0087 245.8894\n1831.8137 105.2981\n3046.7058 2.0521\n3047.7666 5.0161\n3048.4975 3.1529\n3048.6769 0.9992\n3050.6281 5.9909\n3050.7906 5.2859\n3082.1734 3.3724\n3114.8675 5.8525\n3117.0908 3.9246\n3117.6539 8.1659\n3118.1891 6.3449\n3120.6252 28.4916\n3122.0863 21.5477\n3126.8950 12.4713\n3127.6973 0.9375\n3130.4642 9.2560\n3141.2316 1.6785\n3141.2471 5.4994\n3142.2902 8.2301\n3145.9840 5.0454"
rotational.constants:"0.90023 GHz\n0.13329 GHz\n0.12892 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Daniel Graham"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=R95185): 388 ms
reading 37 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
37 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 15 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: | 2015-07-02 |
| Contributor(s): | Daniel Graham |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1348.39894262 hartree |
| Dipole moment: | 2.7690 debye |
| Rotational constants: | 0.90023 GHz 0.13329 GHz 0.12892 GHz |