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
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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 CuCH3 (monomethyl copper)

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   2846 2921 -74.8 0.974   1.034 1.033 0.001 1.001   66.07 3.38 62.69 19.548
2 A1 A1   1204 1234 -29.7 0.976   1.237 1.304 -0.067 0.948   62.07 110.42 -48.34 0.562
3 A1 A1   514 683 -168.2 0.754   4.103 3.511 0.592 1.168   44.88 38.76 6.12 1.158
4 E E   2898 3004 -105.9 0.965   1.098 1.100 -0.002 0.999   26.54 1.11 25.43 23.837
5 E E   2898 3004 -105.9 0.965   1.098 1.100 -0.002 0.999   26.54 1.11 25.43 23.837
6 E E   1425 1391 34.3 1.025   1.061 1.064 -0.003 0.997   2.12 0.47 1.65 4.543
7 E E   1425 1391 34.3 1.025   1.061 1.064 -0.003 0.997   2.12 0.47 1.65 4.543
8 E E   602 690 -87.8 0.873   1.172 1.173 -0.002 0.999   120.93 79.44 41.49 1.522
9 E E   602 690 -87.8 0.873   1.172 1.173 -0.002 0.999   120.93 79.44 41.49 1.522
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.