Theoretical Prediction of Vibrational Infrared Frequencies of Tertiary Amines

This report computes the vibrational frequencies of seven amines. Experimental data are available for four of these molecules: trimethylamine, diethylmethylamine, bis(2-chloroethyl)methylamine, and triethylamine. The ratios are determined between the experimental and the computed frequencies of these molecules. The ratios are then used to derive a set of effective correction factors for the various vibrational modes. The vibrational frequencies are computed for three other tertiary amines: tris(chloromethyl) amine, tris(2- chloroethyl)amine (HN3), and bis(2-chloroethyl) ethylamine (HN1). The computed frequencies, the corresponding intensities, and the corrected frequencies are reported here. The authors emphasize that the correction factors are valid only for 3-21G computations.
Prepared in cooperation with Pennsylvania Univ., Philadelphia.