Simulation of the infrared spectra of acetamide by an extended molecular mechanics method

A study of the infrared absorption spectrum of acetamide by an extended molecular mechanics method has been carried out using an empirical force field, which includes the equilibrium charges and charge fluxes as coulomb potential parameters. The spectrum of matrix-isolated acetamide is simulated. The structural parameters and heat of formation of acetamide have been computed. The matrix-isolated spectra of CH3COND2 and CD3CONH2 have also been simulated. The vibrational frequencies of several deuterium-labelled acetamides have been calculated. The overall agreement between the predicted and experimental vibrational frequencies is good.