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 CH3CSCH3 (Thioacetone)

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   2997 3043 -46.1 0.985   1.100 1.103 -0.002 0.998   4.06 2.37 1.69 1.713
2 A1 A1   2877 2918 -40.7 0.986   1.041 1.038 0.004 1.003   29.78 13.24 16.54 2.249
3 A1 A1   1471 1467 4.2 1.003   1.113 1.098 0.015 1.014   0.49 1.40 -0.90 0.352
4 A1 A1   1399 1375 24.0 1.017   1.213 1.223 -0.010 0.992   3.50 5.71 -2.22 0.612
5 A1 A1   1277 1285 -8.0 0.994   3.271 3.727 -0.455 0.878   172.56 74.01 98.55 2.332
6 A1 A1   1002 997 4.4 1.004   1.705 1.652 0.052 1.032   15.81 0.09 15.72 171.317
7 A1 A1   676 689 -12.4 0.982   4.507 4.460 0.047 1.011   5.52 0.24 5.28 22.999
8 A1 A1   360 363 -2.3 0.994   2.492 2.434 0.058 1.024   1.08 0.23 0.85 4.653
9 A2 A2   2914 2982 -68.0 0.977   1.100 1.101 -0.000 1.000   0.00 0.00 0.00  
10 A2 A2   1448 1441 7.4 1.005   1.051 1.053 -0.002 0.998   0.00 0.00 0.00  
11 A2 A2   912 904 8.0 1.009   1.210 1.206 0.003 1.003   0.00 0.00 0.00  
12 A2 A2   71 99 -27.5 0.722   1.019 1.021 -0.002 0.998   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.