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
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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 C3H6O2 (1,3-Dioxolane)

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   2966 3013 -47.1 0.984   1.095 1.100 -0.004 0.996   30.16 14.29 15.88 2.111
2 A A   2903 2914 -11.3 0.996   1.056 1.069 -0.013 0.988   90.30 0.98 89.31 91.793
3 A A   2885 2909 -23.3 0.992   1.073 1.054 0.019 1.018   57.39 109.62 -52.23 0.524
4 A A   1548 1523 25.1 1.016   1.106 1.102 0.004 1.004   10.73 6.33 4.40 1.695
5 A A   1510 1485 24.8 1.017   1.112 1.111 0.002 1.001   4.24 1.75 2.50 2.430
6 A A   1382 1339 42.6 1.032   1.397 1.346 0.051 1.038   16.27 9.69 6.58 1.679
7 A A   1237 1212 25.2 1.021   1.169 1.238 -0.069 0.944   9.02 6.78 2.25 1.331
8 A A   1215 1167 47.5 1.041   1.316 1.265 0.051 1.041   85.10 53.18 31.92 1.600
9 A A   1168 1120 47.6 1.042   2.611 1.780 0.831 1.467   207.83 22.76 185.07 9.132
10 A A   1139 1101 37.6 1.034   1.863 3.161 -1.298 0.589   31.94 138.49 -106.55 0.231
11 A A   962 936 26.3 1.028   4.418 2.482 1.936 1.780   2.18 0.51 1.67 4.258
12 A A   927 926 0.9 1.001   2.401 3.884 -1.483 0.618   8.28 8.02 0.26 1.032
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.