Structures and Energies for Small Borane Compounds: One and Two Boron Compounds

We report optimized structures and harmonic vibrational frequencies at the Hartree Fock level of theory with a double zeta plus polarization basis set for a number of B1 and B2 boranes. Atomization energies for these species are computed using full fourth order perturbation theory. Molecular heats of formation are then determined using the computed energies, vibrational frequencies and a system of additive bond correction factors. Due to the paucity of experimental thermochemical data on small boranes, these correction factors are determined from large basis set ab-initio calculations on prototypical molecules. Keywords Dimers Electron energy Vibrational spectra.