Structure for Fumaric acid, butyl 2,4-dimethylpent-3-yl ester
Notice:The structure could not be displayed here becuse JavaScript and a HTML 5 canvas or WebGL enabled enabled browser is required.
Jmol._Canvas3D (Jmol/GLmol) "MoleculeDisplay"[x]
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FileManager.getAtomSetCollectionFromFile(https://webbook.nist.gov/cgi/inchi?Str3File=U348544)
FileManager opening url https://webbook.nist.gov/cgi/inchi?Str3File=U348544
The Resolver thinks Mol
NIST 08011414553D 1 1.00000 -888.17696
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:"2014-08-01"
webbook.id:"U348544"
method:"B3LYP/6-31G*"
dipole.moment:"0.4124 debye"
electronic.energy:"-888.176956187 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n15.1212 0.2765\n19.4544 0.5127\n32.1438 0.0641\n42.0016 0.0426\n46.5878 0.2578\n66.4316 1.4888\n70.2793 0.3681\n82.4421 0.5963\n85.3704 0.1614\n122.0346 0.1821\n142.2189 0.1125\n154.1436 0.6967\n159.1730 2.6910\n168.9074 2.2880\n221.6904 1.3313\n224.5431 0.0984\n230.3230 0.4961\n231.2626 0.5733\n244.7553 0.2872\n248.3618 1.2965\n261.5622 1.3011\n277.5784 0.4493\n295.2948 15.6215\n315.9836 6.6572\n317.6879 2.0870\n331.8964 3.8564\n339.2531 7.5336\n394.6967 0.5586\n406.6671 4.3274\n441.7965 5.5009\n476.1848 2.4465\n540.6417 8.2934\n575.4680 2.6021\n633.0297 0.7609\n654.3254 0.4763\n678.1788 23.7459\n750.5404 6.5102\n763.1482 0.9155\n774.6891 24.7949\n817.7911 0.5806\n831.1467 3.3261\n846.9061 0.7916\n912.8140 18.3880\n920.0568 0.5623\n920.9012 8.9966\n932.4679 3.7326\n942.1106 1.3824\n951.0979 9.5831\n960.0874 22.6634\n973.0925 1.1628\n975.3639 1.8064\n978.7245 0.5614\n1012.6569 3.2256\n1017.3318 72.4410\n1030.2518 18.5029\n1033.9798 27.2428\n1050.6272 63.4668\n1069.7258 3.4257\n1103.8109 2.6597\n1111.9172 12.5810\n1143.6774 37.9337\n1162.0227 71.7109\n1179.6686 365.3610\n1186.9633 163.5540\n1212.5363 23.2377\n1217.1140 0.9213\n1222.5488 4.2820\n1237.6843 5.4705\n1283.1141 4.0793\n1310.2791 64.8930\n1327.3478 299.9918\n1330.3889 575.3174\n1340.7229 11.3601\n1345.7031 10.3853\n1350.9517 70.0318\n1351.7827 2.6662\n1371.3213 1.4601\n1380.8050 2.7877\n1405.9791 14.4473\n1411.2388 1.1833\n1414.8245 11.7231\n1428.8496 4.1872\n1434.7166 8.9683\n1440.1030 5.5320\n1445.2047 2.4580\n1449.9836 9.3543\n1456.7058 3.4612\n1514.7613 9.3576\n1517.1032 1.0233\n1519.7516 0.1046\n1519.7642 0.0778\n1523.0792 3.2175\n1526.4786 0.8232\n1529.0762 1.2124\n1530.2145 5.9435\n1532.7155 5.9514\n1537.9351 6.4975\n1541.4719 5.2603\n1541.9567 4.6501\n1545.0361 9.4878\n1726.2821 0.0192\n1791.3126 300.3497\n1801.2740 14.0034\n3016.1919 10.6850\n3026.5638 39.4159\n3027.2868 22.1833\n3044.2229 15.0503\n3047.1956 27.0055\n3047.7125 25.5103\n3048.4947 30.9464\n3055.1477 16.7630\n3057.3864 15.9161\n3059.1969 21.7302\n3086.5987 33.1386\n3094.0950 14.5046\n3097.9473 4.2185\n3110.2856 26.7914\n3112.3142 50.9251\n3113.1940 24.5082\n3116.3792 40.6556\n3116.4705 45.6555\n3119.3224 20.0301\n3121.9053 47.1132\n3128.6635 20.3131\n3129.1539 65.0066\n3140.7579 20.6426\n3143.4783 26.9182\n3225.5710 0.0189\n3228.2627 0.0232"
rotational.constants:"0.76285 GHz\n0.10745 GHz\n0.10424 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Sarah Pan"
Time for openFile(https://webbook.nist.gov/cgi/inchi?Str3File=U348544): 156 ms
reading 45 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
45 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: | 2014-08-01 |
| Contributor(s): | Sarah Pan |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -888.176956187 hartree |
| Dipole moment: | 0.4124 debye |
| Rotational constants: | 0.76285 GHz 0.10745 GHz 0.10424 GHz |