Structure for Terephthalic acid, di(3-methylbutyl) 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=U356133)
FileManager opening url https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U356133
The Resolver thinks Mol
NIST 08031418183D 1 1.00000 -1002.48725
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:"2014-08-03"
webbook.id:"U356133"
method:"B3LYP/6-31G*"
dipole.moment:"0.1229 debye"
electronic.energy:"-1002.48725003 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n14.3207 0.7517\n26.3060 0.7452\n31.1933 0.0120\n37.8313 0.2034\n38.9927 0.0533\n42.2372 0.0237\n51.7573 3.3796\n83.1265 4.1582\n87.0118 0.0017\n107.2984 1.2315\n112.2826 1.1384\n129.9268 6.5446\n132.7446 0.3466\n165.8815 2.7550\n176.6396 0.0619\n226.7673 0.0589\n230.9554 0.2451\n233.1461 0.0166\n244.6353 0.4580\n253.3780 0.0786\n255.5307 0.0716\n263.6711 0.0760\n286.0445 2.4546\n297.1304 0.4922\n333.4444 1.1279\n373.6715 0.5944\n386.4324 2.3621\n396.9364 0.4893\n421.1794 0.4612\n428.8684 10.3859\n434.2293 4.6586\n453.4665 3.6634\n495.7157 21.6641\n535.6976 4.1556\n568.9056 0.2415\n576.1598 1.9178\n641.1400 0.0126\n655.4588 0.0143\n704.1109 0.9196\n712.1053 43.0568\n733.5795 58.2223\n792.3873 0.3192\n800.5207 0.4661\n802.7621 0.4659\n803.1648 0.8569\n811.0333 1.9907\n842.6257 3.4805\n869.2547 0.0023\n884.8635 26.6718\n940.6304 0.4328\n941.9941 1.4076\n956.3003 2.9957\n974.0535 0.6111\n975.3209 3.5348\n977.0356 1.2965\n984.6211 5.8931\n988.5013 0.0744\n1000.2531 26.4189\n1006.1305 15.6638\n1020.3303 24.0802\n1021.9295 23.4446\n1029.5408 2.9692\n1044.0794 37.7968\n1067.0869 1.0926\n1128.5473 16.6759\n1131.0861 507.4264\n1150.2856 55.5130\n1157.8825 0.5829\n1160.4438 4.5456\n1190.5637 7.5232\n1197.1287 8.0268\n1207.2564 2.7487\n1215.9335 0.4468\n1217.5529 3.9059\n1258.5767 256.6500\n1263.8644 76.0648\n1299.7942 740.8455\n1310.1223 5.0214\n1319.5460 1.2467\n1336.1552 1.5062\n1343.4663 0.2055\n1348.4412 16.7099\n1351.3177 13.8435\n1352.6173 25.5516\n1383.6315 6.3479\n1388.4889 3.5168\n1393.1078 3.5809\n1394.2916 3.8784\n1432.7926 2.9992\n1433.3797 5.1761\n1439.6209 8.2359\n1445.0833 4.4795\n1449.3362 23.8973\n1454.6223 2.4791\n1454.9438 3.8739\n1512.9487 0.3819\n1517.3495 1.1599\n1518.7299 3.2818\n1520.7009 1.5267\n1527.0928 2.4895\n1529.6791 1.0511\n1536.4194 2.9486\n1538.9187 9.0752\n1539.9995 12.4006\n1540.5655 6.8441\n1542.9064 4.7129\n1544.7814 2.2372\n1551.0569 13.6329\n1617.7113 0.0002\n1666.5814 0.0035\n1813.0482 604.2102\n1814.2819 4.2063\n3005.0882 16.7146\n3022.5590 16.4224\n3038.9275 6.6972\n3040.0807 29.2369\n3040.6515 27.9263\n3044.2568 20.0518\n3046.2197 16.9932\n3051.3488 9.9172\n3054.9033 40.5592\n3071.5841 25.7447\n3084.1307 8.5026\n3086.5468 12.2389\n3103.3690 15.4803\n3103.4383 4.6293\n3109.0370 69.8684\n3109.4250 66.9201\n3110.8521 13.9900\n3112.7838 22.9485\n3113.6634 68.9117\n3115.5983 58.5213\n3132.5376 34.3882\n3136.1882 28.9475\n3209.3451 10.1599\n3210.7027 0.0388\n3226.3173 7.7220\n3227.5764 0.0548"
rotational.constants:"0.57514 GHz\n0.09221 GHz\n0.08363 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sarah Pan"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=U356133): 179 ms
reading 48 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
48 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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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: | 2014-08-03 |
| Contributor(s): | Sarah Pan |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -1002.48725003 hartree |
| Dipole moment: | 0.1229 debye |
| Rotational constants: | 0.57514 GHz 0.09221 GHz 0.08363 GHz |