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
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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 C4H6OS (2,3-dihydrothiophene-2-ol)

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 A A   3691 3537 153.9 1.044   1.067 1.066 0.001 1.001   69.55 38.49 31.05 1.807
2 A A   3073 3100 -26.9 0.991   1.102 1.101 0.001 1.000   12.59 5.82 6.77 2.164
3 A A   3040 3072 -32.4 0.989   1.089 1.088 0.001 1.001   4.68 0.79 3.89 5.907
4 A A   2931 2990 -58.3 0.981   1.101 1.099 0.002 1.002   54.18 5.39 48.78 10.046
5 A A   2906 2937 -31.5 0.989   1.089 1.086 0.003 1.003   23.32 39.87 -16.55 0.585
6 A A   2887 2914 -26.8 0.991   1.064 1.066 -0.003 0.997   26.90 9.03 17.87 2.978
7 A A   1641 1559 81.6 1.052   6.456 6.214 0.242 1.039   7.80 5.64 2.15 1.381
8 A A   1468 1435 32.7 1.023   1.112 1.108 0.005 1.004   1.71 4.11 -2.39 0.417
9 A A   1415 1347 68.2 1.051   1.430 1.456 -0.026 0.982   6.00 8.80 -2.79 0.682
10 A A   1338 1308 30.0 1.023   1.676 1.645 0.031 1.019   13.90 6.35 7.55 2.189
11 A A   1304 1281 23.0 1.018   1.300 1.328 -0.028 0.979   21.18 25.51 -4.33 0.830
12 A A   1276 1248 28.4 1.023   1.232 1.283 -0.051 0.960   20.92 59.59 -38.67 0.351
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.