Subject: Harmonic Vibrational Frequencies

From: Anthony P Scott <[email-masked]>
Date: Fri, 27 Sep 1996 11:17:50 +1000 (EST)

Dear CCL subscribers,

Over the last year or so many questions have been asked about suitable 
scaling factors that may be applied to calculated harmonic vibrational 
frequencies in order to obtain fundamental vibrational frequencies.

We are pleased to announce that our paper on this subject has been 
accepted and will be in print soon. The paper:

Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, 
Moller-Plesset, Quadratic Configuration Interaction, Density Functional 
Theory and Semiempirical Scale Factors
Anthony P. Scott and Leo Radom, 
J. Phys. Chem., 100, 16502, (1996) 

presents scale factors for obtaining:

1. fundamental vibrational frequencies 
2. low frequency vibrations
3. zero-point vibrational energies
4. thermal contributions to:
    a) enthalpy 
    b) entropy 

from harmonic frequencies determined at 19 levels of theory.

The levels of theory are:

AM1 and PM3 (fundamental vibrational frequencies only)
HF/3-21G
HF/6-31G(d)
HF/6-31+G(d)
HF/6-31G(d,p)
HF/6-311G(d,p)
HF/6-311G(df,p)
MP2-fu/6-31G(d)
MP2-fc/6-31G(d)
MP2-fc/6-31+G(d)
MP2-fc/6-311G(d,p)
QCISD/6-31G(d)

B-LYP/6-31G(d)
B-LYP/6-311G(df,p)
B-P86/6-31G(d)
B3-LYP/6-31G(d)
B3-P86/6-31G(d)
B3-PW91/6-31G(d)

We hope that this paper will prove useful to the general chemistry community.

Kind Regards,

Tony Scott