Vibrational frequencies and structural determination of adamantane

The normal mode frequencies and corresponding vibrational assignments of adamantane in T-d symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of eight types of motion predicted by a group theoretical analysis. The vibrational modes of the deuterated form of adamantane were also calculated and compared against experimental data. Published by Elsevier B.V.