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 C6H5 (phenyl)

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 A1 A1   3042 3082 -39.8 0.987   1.096 1.098 -0.002 0.998   6.71 0.62 6.09 10.844
2 A1 A1   3031 3077 -46.1 0.985   1.091 1.097 -0.006 0.995   28.64 9.92 18.72 2.887
3 A1 A1   3013 3049 -36.3 0.988   1.087 1.086 0.000 1.000   0.08 0.51 -0.44 0.148
4 A1 A1   1473 1731 -258.8 0.851   2.884 7.504 -4.621 0.384   0.69 2.38 -1.70 0.288
5 A1 A1   1422 1503 -81.5 0.946   1.975 2.569 -0.594 0.769   8.16 15.24 -7.09 0.535
6 A1 A1   1109 1183 -74.5 0.937   1.293 1.080 0.213 1.197   0.04 0.04 -0.01 0.859
7 A1 A1   978 1078 -99.7 0.907   2.530 1.466 1.064 1.725   1.47 16.18 -14.71 0.091
8 A1 A1   953 1024 -71.4 0.930   3.902 6.303 -2.401 0.619   2.16 0.02 2.14 102.781
9 A1 A1   889 933 -43.7 0.953   6.656 7.263 -0.608 0.916   0.18 0.61 -0.43 0.301
10 A1 A1   575 621 -45.3 0.927   7.118 6.722 0.396 1.059   0.74 1.81 -1.07 0.410
11 A2 A2   899 1040 -140.6 0.865   1.360 1.349 0.012 1.009   0.00 0.00 0.00  
12 A2 A2   764 919 -155.7 0.831   1.254 1.248 0.006 1.005   0.00 0.00 0.00  
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.