We have calculated optimal frequency scaling factors for the B3LYP/6-311+ G (d, p) method
for fundamental vibrational frequencies on the basis of a set of 125 molecules. Using the …

A least-squares approach has been used to determine multiplicative scaling factors for
harmonic vibrational frequencies to facilitate comparison with experimentally observed …

Normal vibration calculations were performed on 164 basic organic and inorganic
compounds by the density functional method of B3LYP/6-311+ G** using the wavenumber …

A comparison of several density functional methods for calculating vibrational frequencies is
reported. Methods examined include the local S-VWN (LSDA) functional, the non-local B …

Scale factors for obtaining fundamental vibrational frequencies, low-frequency vibrational
frequencies, zero-point vibrational energies (ZPVEs), and thermal contributions to enthalpy …

Abstract The Scaled Quantum Mechanical (SQM) method of scaling calculated force
constants to predict theoretically calculated vibrational frequencies is expanded to include a …

Calculated harmonic vibrational frequencies systematically deviate from experimental
vibrational frequencies. The observed deviation can be corrected by applying a scale factor …

The performances of the B3LYP density functional in the computation of harmonic and
anharmonic frequencies were tested using 14 standard basis sets of double and triple zeta …

Harmonic vibrational frequencies of severalsmall molecules were calculated using analytic
second derivatives of the B-LYP energy for a variety of quadrature grids. It is demostrated …

Geometries and harmonic frequencies of CH4, NH3, H2O, HF, C2H2, C2H4, C2H6, HCN,
CO, H2CO and CH3F are calculated via density functional theory (DFT) using the “hybrid” …