Quantum-Chemical Studies on Geometrical Structure and IR Harmonic Vibrarional Spectrum of SF₅CF₃

Density functional methods BHLYP, BLYP, B3LYP, BP86, B3P86, B3PW91, BPW91 and KMLYP were carried out to study the geometrical structure and IR harmonic vibrarional spectrum of SF₅CF₃, a new greenhouse gas. The DZP⁺⁺ basis sets were employed. The optimized molecule geometry has C_s symmetry. Compared with experimental data, the geometrical parameters optimized with KMLYP/DZP⁺⁺ and BHLYP/DZP⁺⁺ methods are closer to the experimental v...