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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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
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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 NO3 (Nitrogen trioxide)

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   1992 1282 709.5 1.553   14.487 15.114 -0.627 0.959   1926.80 146.70 1780.10 13.134
2 A1 A1   1203 850 353.2 1.416   15.995 15.217 0.778 1.051   0.00 84.79 -84.79 0.000
3 A1 A1   710 584 125.4 1.215   15.899 15.984 -0.084 0.995   19.84 0.01 19.83 2361.738
4 B1 B1   842 697 144.7 1.208   14.408 14.417 -0.008 0.999   37.34 11.44 25.90 3.264
5 B2 B2   1992 1794 197.5 1.110   14.487 14.650 -0.163 0.989   1926.80 187.04 1739.76 10.301
6 B2 B2   710 401 309.3 1.772   15.899 15.712 0.187 1.012   19.84 9.33 10.51 2.126
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.