National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
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 HSO3 (HOSO2)

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   3584 3472 112.7 1.032   1.066 1.066 -0.000 1.000   161.12 130.42 30.70 1.235
2 A A   1204 1368 -163.7 0.880   2.891 10.713 -7.822 0.270   215.44 480.84 -265.40 0.448
3 A A   1117 1098 19.1 1.017   1.810 1.237 0.573 1.463   44.10 131.38 -87.28 0.336
4 A A   822 1078 -255.2 0.763   16.579 11.978 4.600 1.384   241.57 62.86 178.71 3.843
5 A A   680 734 -54.2 0.926   13.298 16.510 -3.211 0.805   52.87 169.03 -116.16 0.313
6 A A   447 511 -64.1 0.875   3.300 19.629 -16.330 0.168   73.86 44.94 28.91 1.643
7 A A   435 396 39.1 1.099   5.741 2.497 3.244 2.299   122.19 61.48 60.71 1.988
8 A A   326 390 -63.9 0.836   4.667 13.890 -9.223 0.336   15.04 16.04 -1.00 0.938
9 A A   271 272 -0.6 0.998   1.967 1.526 0.441 1.289   51.29 95.40 -44.11 0.538
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.