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 C4H6OS (4,5-dihydrothiophene-3-ol)

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   3694 3549 144.8 1.041   1.067 1.066 0.001 1.001   87.11 59.96 27.15 1.453
2 A A   3084 3110 -26.2 0.992   1.096 1.095 0.001 1.001   7.69 5.29 2.40 1.453
3 A A   2982 3027 -44.7 0.985   1.107 1.107 -0.001 1.000   15.60 6.91 8.69 2.257
4 A A   2928 2960 -31.4 0.989   1.064 1.073 -0.010 0.991   44.03 28.57 15.46 1.541
5 A A   2895 2948 -52.3 0.982   1.104 1.091 0.013 1.012   20.02 5.34 14.69 3.750
6 A A   2868 2901 -32.6 0.989   1.060 1.060 -0.000 1.000   50.10 29.02 21.08 1.726
7 A A   1708 1635 72.6 1.044   6.947 6.207 0.740 1.119   57.46 24.11 33.35 2.383
8 A A   1478 1457 20.3 1.014   1.114 1.113 0.001 1.001   3.16 2.06 1.10 1.532
9 A A   1458 1442 16.1 1.011   1.092 1.091 0.001 1.001   0.92 3.25 -2.33 0.283
10 A A   1368 1328 40.4 1.030   2.391 2.557 -0.166 0.935   119.86 106.90 12.96 1.121
11 A A   1304 1285 18.6 1.014   1.342 1.264 0.078 1.062   33.54 13.06 20.48 2.569
12 A A   1286 1251 34.8 1.028   1.351 1.406 -0.055 0.961   68.89 64.28 4.61 1.072
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.