National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities
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XVI.

Bibliographic Data

References dealing with vibrational frequency comparisons
Title Journal Volume Issue Pages Year Authors
Ab initio Vibrational Spectra and Their Use in the Identification of Unusual Molecules Chem. Rev. 86 4 709-730 1986 BA Hess, LJ Schaad, P Carsky, R Zahradnik,
Calculations of Molecular Vibrational Frequencies Using Semiempirical Methods J. Comp. Chem. 12 948-952 1991
Harmonic Vibrational Frequencies: An Evaluation of Hartree-Fock, Moller-Plesset, Quadratic Configuration Interaction, Density Functional Theory and Semiempirical Scale Factors J. Phys. Chem. 100 16502 1996 AP Scott, L Radom,
The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies J. Phys. Chem. A 105 42 9736-9747 2001 M Head-Gordon, EFC Byrd, CD Sherrill,
Harmonic Frequency scaling factors for Hartree-Fock, S-VWN, B-LYP, B3-LYP, B3-PW91 and MP2 with the Sadlej pVTZ electric property basis set Theor. Chem. Acc. 105 413-421 2001 HB Schlegel, J Velkovski, MD Halls,
High Level ab Initio Quantum Mechanical Predictions of Infrared Intensities J. Phys. Chem. A 106 5 819-832 2002 B Galabov, Y Yamaguchi, RB Remington, HF Schaefer,
Uncertainties in Scaling Factors for ab Initio Vibrational Frequencies J. Phys. Chem. 109 37 8430-8437 2005 KK Irikura, RD Johnson, RN Kacker,

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