National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for Na2O (disodium monoxide)

A = HF/6-31G*

B = MP2/6-31G*

scale factors=0.8985, 0.943
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 Σg Σg   363 322 40.8 1.127   22.990 22.990 0.000 1.000   0.00 0.00 0.00  
2 Σu Σu   686 614 72.2 1.118   17.358 17.358 0.000 1.000   203.49 98.76 104.73 2.060
3 Πu Πu   44 66i 110.3 -0.672   17.358 17.358 0.000 1.000   147.51 58.70 88.82 2.513
4 Πu Πu   44 66i 110.3 -0.672   17.358 17.358 0.000 1.000   147.51 58.70 88.82 2.513
scaled by     0.8985 0.943

See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.