Near-molecular Hartree-Fock wavefunctions for CH3O−, CH3OH, and CH3OH2+

A total of nine molecular Hartree‐Fock wavefunctions have been computed for CH₃O⁻ (I), CH₃–OH (IIA–IId), and ${\mathrm{CH}}_3{\mathrm{–OH}}_2^{+}$ (IIIa–IIId). The lowest energies obtained, in hartree atomic units, were: − 114.34285 (CH₃O⁻), − 115.01162 (CH₃OH), and − 115.32787 $({\mathrm{CH}}_3{\mathrm{OH}}_2^{+})$ . The two proton affinity values for the successive protonations $({\mathrm{CH}}_3{\mathrm{O}}^{-}\to {\mathrm{CH}}_3\mathrm{OH}\to {\mathrm{CH}}_3{\mathrm{OH}}_2^{+})$ were calculated to be − 419.4 and − 198.9 kcal/mole, respectively. For CH₃–OH, the barriers to rotation and to in‐plane inversion were computed to be 1.44 and 32.5 kcal/mole, respectively; ${\mathrm{CH}}_3{\mathrm{–OH}}_2^{+}$ showed no barrier to either rotation or inversion. Some excitation energies, dipole moments, and charge distributions have also been computed.