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 C6H8 (3-Methylenecyclopentene)

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   3056 3108 -52.0 0.983   1.116 1.117 -0.002 0.998   34.78 10.72 24.06 3.245
2 A A   3054 3075 -20.5 0.993   1.107 1.104 0.003 1.002   10.73 15.63 -4.90 0.687
3 A A   3031 3053 -22.6 0.993   1.087 1.087 0.001 1.001   6.36 1.72 4.65 3.709
4 A A   2989 3024 -34.9 0.988   1.062 1.060 0.002 1.002   11.48 4.05 7.44 2.838
5 A A   2936 2991 -54.9 0.982   1.106 1.106 0.000 1.000   42.98 19.34 23.64 2.223
6 A A   2904 2958 -53.1 0.982   1.062 1.106 -0.044 0.960   37.34 11.02 26.32 3.389
7 A A   2898 2943 -44.6 0.985   1.106 1.061 0.045 1.043   20.67 17.61 3.05 1.173
8 A A   2878 2920 -42.9 0.985   1.061 1.060 0.000 1.000   55.11 29.57 25.55 1.864
9 A A   1695 1633 61.6 1.038   5.836 5.801 0.035 1.006   36.73 7.41 29.33 4.959
10 A A   1633 1567 66.2 1.042   5.601 5.350 0.251 1.047   0.62 0.09 0.53 6.686
11 A A   1484 1472 12.0 1.008   1.104 1.102 0.002 1.002   0.81 2.69 -1.88 0.301
12 A A   1457 1447 10.0 1.007   1.088 1.085 0.003 1.003   0.52 1.16 -0.64 0.452
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.