The known and unknown group 13 hydride molecules M2H6: Diborane(6), dialane(6), and digallane(6)

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Abstract
Molecular structures, harmonic vibrational frequencies, and infrared intensities for diborane B2H6, dialane Al2H6, and digallane Ga2H6 have been determined using high level ab initio quantum mechanical methods. The highest level of theory employed in this study is the single and double excitation coupled cluster (CCSD) method with double‐zeta plus polarization (DZP) basis sets. This study serves to assess the reliabilities of various theoretical methods, laying the foundation for future theoretical studies of larger boron, aluminum, and gallium molecular systems. It appears that the theoretical methods employed here are adequately reliable when compared with existing experiments. Several shortcomings of previous ab initio quantum mechanical studies on diborane(6) and its analogs have been addressed.