Vibrational frequencies and structural determination of tellurophene

The normal mode frequencies and corresponding vibrational assignments of tellurophene 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 (C-H stretch, CC stretch, C-C stretch, Te-C stretch, in-plane C-H bend, out-of-plane C-H bend, CC-C bend, and ring torsion) utilizing the C2v symmetry of the molecule. Calculations were performed at the Hartree-Fock, DFT (B3LYP), and MP2 levels of theory using the standard SDD core potential and basis set. Theoretical results were successfully compared against available experimental data. Molecular orbitals and bonding were examined.