Structure for Methyl tiglate
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The Resolver thinks Mol
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
NIST 11071316233D 1 1.00000 -385.10575
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
copyright:"Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved."
date:"2013-11-07"
cas.number:"6622-76-0"
synonyms:"2-Butenoic acid, 2-methyl-, methyl ester, (2E)-\n2-Butenoic acid, 2-methyl-, methyl ester, (E)-\nCrotonic acid, 2-methyl-, methyl ester, (E)-\nTiglic acid, methyl ester"
method:"B3LYP/6-31G*"
dipole.moment:"1.6706 debye"
electronic.energy:"-385.105753130 hartree"
ir.frequencies:"\"Frequency (cm-1)\" \"Intensity (km/mol)\"\n56.8003 2.5424\n125.0044 0.6534\n129.6011 0.8585\n147.8973 1.0404\n157.0874 0.4859\n178.4014 1.6354\n239.5339 1.1438\n300.7973 4.3598\n349.0704 10.6507\n405.1551 1.0192\n431.9485 0.0794\n490.6051 9.6674\n665.1080 5.4890\n743.8863 28.5032\n821.9236 3.9363\n916.6608 3.5111\n935.4422 8.4139\n1027.8945 9.9946\n1040.0933 20.6507\n1079.3419 0.0122\n1085.1104 0.4679\n1116.8073 102.5787\n1185.7134 0.9838\n1191.3726 75.2678\n1225.7047 71.7991\n1297.1503 363.4039\n1391.2794 12.5338\n1440.0458 1.9745\n1453.4162 5.7786\n1491.1531 8.8111\n1508.7702 0.2589\n1511.5263 6.0288\n1512.1509 15.8566\n1512.8987 10.8050\n1523.6110 6.4878\n1525.6727 6.6664\n1723.8818 78.2016\n1799.4504 144.9150\n3037.4735 22.2392\n3059.0738 16.0735\n3072.9342 36.2791\n3079.7429 16.6748\n3108.7463 15.6087\n3137.6787 11.5464\n3146.3027 22.6885\n3150.3963 32.3011\n3177.0413 19.3757\n3180.8233 5.9467"
rotational.constants:"4.43593 GHz\n1.19511 GHz\n0.95825 GHz"
software:"Gaussian 09, Revision D.01"
contributor:"Katherine Hafner"
Time for openFile(https://webbook.nist.gov/cgi/cbook.cgi?Str3File=C6622760): 900 ms
reading 18 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
18 atoms created
ModelSet: not autobonding; use forceAutobond=true to force automatic bond creation
Time for creating model: 11 ms
2-Butenoic acid, 2-methyl-, methyl ester, (2E)-
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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: | 2013-11-07 |
| Contributor(s): | Katherine Hafner |
| Computational method: | B3LYP/6-31G* |
| Computational software: | Gaussian 09, Revision D.01 |
| Electronic energy: | -385.105753130 hartree |
| Dipole moment: | 1.6706 debye |
| Rotational constants: | 4.43593 GHz 1.19511 GHz 0.95825 GHz |