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
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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 C3H3N+ (acrylonitrile cation)

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'   3120 3155 -34.7 0.989   1.125 1.125 0.000 1.000   30.97 34.90 -3.94 0.887
2 A' A'   3045 3065 -20.1 0.993   1.095 1.096 -0.001 0.999   31.74 40.52 -8.78 0.783
3 A' A'   3011 3035 -24.0 0.992   1.057 1.055 0.002 1.002   40.41 41.64 -1.23 0.971
4 A' A'   1861 2482 -620.4 0.750   11.934 12.491 -0.557 0.955   445.82 1645.56 -1199.74 0.271
5 A' A'   1516 1490 26.0 1.017   1.864 2.045 -0.181 0.912   65.13 36.88 28.26 1.766
6 A' A'   1407 1406 1.5 1.001   1.491 1.481 0.010 1.006   58.60 14.58 44.02 4.019
7 A' A'   1234 1225 8.6 1.007   1.673 1.583 0.090 1.057   25.13 4.90 20.23 5.129
8 A' A'   1088 1113 -24.6 0.978   1.635 1.799 -0.164 0.909   15.18 44.12 -28.94 0.344
9 A' A'   877 888 -11.3 0.987   2.387 2.113 0.274 1.130   53.96 81.85 -27.89 0.659
10 A' A'   536 591 -55.0 0.907   4.234 4.412 -0.178 0.960   14.78 28.28 -13.49 0.523
11 A' A'   206 221 -14.2 0.936   4.422 4.039 0.383 1.095   4.19 7.96 -3.77 0.526
12 A" A"   1077 1030 47.3 1.046   1.400 1.438 -0.038 0.974   12.98 17.48 -4.49 0.743
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.