Abstract
The complete harmonic force constants of acetamide have been evaluated by ab initio calculations at the Hartree-Fock level with the 4–31G(d) basis set. The force field was scaled to compensate for the systematic overestimations of the Hartree-Fock-level force constants by empirical factors using the matrix isolation IR spectra of CH 3CONH 2 and CD 3CONH 2. A normal coordinate treatment has been carried out with the scaled force field to analyze the vibrational spectra of CH 3CONH 2. A normal coordinate treatment has been carried out with the scaled force field to analyze the vibrational spectra of CH 3COND 2, cis-CH 3CONHD and trans-CH 3CONHD. The effect of cis/trans isomerism of CH 3CONHD on the fundamental bands was well reproduced by the calculations. The fundamental vibrations were also predicted for CD 3COND 2, cis-CD 3CONHD and trans-CD 3CONHD.
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