Structure for Diethyl tetrahydropyran-4,4-dicarboxylate
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=C5382774)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C5382774
The Resolver thinks Mol
NIST 08051400113D 1 1.00000 -806.11406
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:"2014-08-05"
cas.number:"5382-77-4"
method:"B3LYP/6-31G*"
dipole.moment:"2.2554 debye"
electronic.energy:"-806.114057094 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n38.1012 0.4080\n52.6471 0.6595\n75.3608 1.2447\n86.1331 0.0445\n94.2917 2.4887\n110.9606 0.7378\n118.4890 5.6233\n143.2540 2.6723\n154.4730 0.9886\n171.1919 3.1221\n205.2136 1.0681\n221.4189 2.6266\n263.4340 0.1495\n267.6949 0.8614\n286.2588 0.6346\n300.4990 9.5145\n314.5794 2.1443\n347.4588 0.2065\n367.3606 6.0003\n392.5098 3.6479\n473.4891 0.3531\n488.3025 10.4411\n524.5440 19.1099\n566.2229 28.3573\n581.9270 7.7366\n629.8653 4.9670\n665.8699 3.9644\n703.2544 3.1754\n748.3735 0.3474\n822.1147 0.1153\n831.7022 2.9281\n834.6755 1.4573\n858.2765 14.3804\n893.5249 4.9064\n932.2486 0.5222\n942.7067 0.7160\n968.5859 10.7804\n978.8473 13.4555\n1026.7384 3.4776\n1046.0244 13.2265\n1057.7313 53.1616\n1068.0010 13.0485\n1088.8481 49.4754\n1120.7148 17.7250\n1138.2977 3.0909\n1143.1620 41.9333\n1155.4175 220.0658\n1175.1305 28.0023\n1179.7998 1.3583\n1186.2158 3.8322\n1221.4363 213.7950\n1246.7716 68.4641\n1273.7527 442.3976\n1292.0802 41.8517\n1322.4279 14.8901\n1331.8566 0.2843\n1339.1791 35.6575\n1342.2181 2.2253\n1367.0915 7.1499\n1397.5207 10.3255\n1403.7432 4.1572\n1422.6226 0.7469\n1425.1950 3.8189\n1443.8938 10.3236\n1448.7351 7.4613\n1451.2080 10.0409\n1495.0418 1.7009\n1514.6776 7.5545\n1514.8343 7.5406\n1515.6203 3.9685\n1525.0727 0.2870\n1525.9794 4.5760\n1527.8734 2.0798\n1538.2567 6.1006\n1547.2228 1.1369\n1549.8606 1.7530\n1800.0706 457.4710\n1815.6660 32.0322\n2986.8970 47.8395\n3054.2528 30.1980\n3064.1382 12.9896\n3065.2169 18.1295\n3067.4326 13.2004\n3068.6658 22.7495\n3086.4241 11.5528\n3097.6923 5.9337\n3110.3241 47.3582\n3114.6792 29.8639\n3132.1284 9.3994\n3135.1114 25.3368\n3137.0662 4.5395\n3138.2713 3.4100\n3138.7629 25.9685\n3144.2186 15.6684\n3159.0107 32.6658\n3162.7519 19.1263"
rotational.constants:"0.66354 GHz\n0.43540 GHz\n0.36584 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Ethan Ho"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C5382774): 150 ms
reading 34 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
34 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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Additonal code used was developed at NIST: plot-data.js.
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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: | 2014-08-05 |
| Contributor(s): | Ethan Ho |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -806.114057094 hartree |
| Dipole moment: | 2.2554 debye |
| Rotational constants: | 0.66354 GHz 0.43540 GHz 0.36584 GHz |