Structure for 4-Butylbenzoic acid, 4-nitrophenyl ester
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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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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.
|Computational software:||Gaussian 09, Revision D.01
|Electronic energy:||-1013.62774218 hartree
|Dipole moment:||7.6363 debye
|Rotational constants:||1.14338 GHz