Application of self-consistent-field ab initio calculations to organic molecules

Abstract

The complete GVFF of dimethylether has been determined from ab initio (4–31 G) energies. The scale-factor method was applied to adjust seven scale factors on 85 experimental frequencies. The average difference between calculated and experimental frequencies amounted to 6·2 cm^-1 or 0·44 per cent. Infra-red and Raman intensities of CH₃OCH₃ were measured in the gas phase. Calculated infra-red intensities (using the same 4–31 G basis set) agree well with the experimental data. Raman intensities, however, deviate greatly.