Ab Initio Calculations of the Ground State of Boranes---Equilibrium Geometries and Vibrational $Frequencies^{1}$

$^{1.}$ This work was supported by a grant of computer resources from the Ohio Supercomputer Center. $^{2.}$ T. H. Dunning, Jr., J. Chem. Phys., 90, 1007 (1989).Author Institution: Department of Chemistry, The Ohio State UniversityThe geometries of a series of $BH_{2}X$ molecules $(X: OH, NH_{2}, CH_{3}$, and SH) have been optimized at the full MP2 level using Dunning's cc-pVTZ basis $sets^{2}$. Harmonic vibrational frequencies were calculated for the $BH_{2}X$ molecules and several of their isotopomers. The results are in good agreement with the available experimental data. The internal rotation barrier in $BH_{2}NH_{2}$ was studied at multi-reference $MP_{2}$ and CI levels, and the results support the double-bond character of the BN bond in this molecule