Scaling Factors for Obtaining Fundamental Vibrational Frequencies and Zero‐Point Energies from HF/6–31G* and MP2/6–31G* Harmonic Frequencies

Abstract New scaling factors have been determined for obtaining fundamental vibrational frequencies and zero‐point vibrational energies from harmonic frequencies calculated at the HF/6–31G* and MP2/6–31G* levels. The scaling factors for the fundamental frequencies have been derived from a comparison... View More