Calculation of the vibrational frequencies and structure of zirconium tetrahydroborate

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The normal mode frequencies and corresponding vibrational assignments of zirconium tetrahydroborate (Zr(BH 4) 4) in T symmetry are examined theoretically using the Gaussian98 set of quantum chemistry codes. All normal modes were successfully assigned to one of the six types of motion (BH stretch, ZrB stretch, BZrB bend, HBH bend, BH 4 wag, and BH 4 twist) predicted by a group theoretical analysis. By comparing the vibrational frequencies with infrared and Raman spectra available in the literature, a set of scaling factors was derived. Theoretical IR and Raman intensities are reported. Quantum chemical calculations predict that the molecule does not possess strict T d symmetry. The T d structure possesses one negative eigenvalue. The minimum energy structure possesses T symmetry.