Ab initio SCF MO calculations on the CH3Br molecule

Self-consistent fieldab initio calculations have been performed for CH₃Br. The calculated equilibrium conformation is in good agreement with experiment. Valence and core level ionization potentials, Mulliken population analysis and electronic properties are presented. The ionization potentials are in good agreement with the experimental values, except for one case in which the experimental value may be wrongly assigned. The calculated dipole moment, 2.43 Debye, is 34% or 0.6 Debye larger than the experimental value.Two of us (C.W.B. and G. del C.) wish to acknowledge the hospitality of the IBM San José Research Laboratory and joint study agreements between the IBM and the Lawrence Berkeley Laboratory and the National University of Mexico respectively.