Vibrational frequencies and structural determination of tetraiododiphosphine

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The normal mode frequencies and corresponding vibrational assignments of of tetraiododiphosphine in C 2h symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of six types of motion (PI stretch, PP stretch, PI 2 scissors, PI 2 twist, PI 2 wag, and PI 2 rock) predicted by a group theoretical analysis. Computed vibrational frequencies are with IR and Raman spectra available in the literature, and uniform scaling factors are derived. Theoretical IR and Raman intensities are reported.