Structure for Ethyl 2-butynoate
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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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The following components were used in generating the plot:
- jQuery
- jQuery UI
- Flot
- Plugins for Flot:
- Resize (distributed with Flot)
- Selection (distributed with Flot)
- Axis labels
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. |
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Computation date: | 2014-07-17 |
Contributor(s): | Ethan Ho |
Computational method: | B3LYP/6-31G* |
Computational software: | Gaussian 09, Revision D.01 |
Electronic energy: | -383.849005735 hartree |
Dipole moment: | 2.1932 debye |
Rotational constants: | 5.92644 GHz 0.86446 GHz 0.81148 GHz |