Abstract
The normal mode frequencies and corresponding vibrational assignments of hexachloro-cyclopentadiene (HCP) in C 2v symmetry are examined theoretically using the Gaussian 98 set of quantum chemistry codes. All normal modes were successfully assigned to one of five types of motion (CC stretch, CC stretch, CCl stretch, CCl bend, and CCC bend) predicted by a group theoretical analysis. By comparing the calculated vibrational frequencies with IR and Raman spectra available in the literature, a set of correction factors is derived. Theoretical IR and Raman intensities are reported. Molecular orbitals and bonding are examined.
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