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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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 C3H7NO (Propanamide)

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   3562 3537 24.8 1.007   1.105 1.103 0.002 1.002   50.36 39.91 10.45 1.262
2 A A   3447 3411 35.9 1.011   1.047 1.046 0.001 1.001   51.65 43.74 7.90 1.181
3 A A   2971 3043 -72.0 0.976   1.104 1.104 0.000 1.000   32.68 14.90 17.78 2.193
4 A A   2952 3029 -76.6 0.975   1.101 1.103 -0.002 0.998   35.88 17.87 18.01 2.007
5 A A   2904 2965 -61.6 0.979   1.100 1.102 -0.002 0.998   20.16 10.77 9.38 1.871
6 A A   2895 2946 -51.0 0.983   1.041 1.037 0.004 1.004   29.67 17.58 12.09 1.687
7 A A   2874 2919 -45.1 0.985   1.063 1.062 0.001 1.001   28.87 16.26 12.61 1.775
8 A A   1780 1713 66.9 1.039   9.533 8.361 1.171 1.140   382.03 223.48 158.55 1.709
9 A A   1614 1569 45.4 1.029   1.224 1.247 -0.023 0.981   126.75 104.12 22.64 1.217
10 A A   1477 1474 3.2 1.002   1.070 1.055 0.015 1.014   10.18 9.66 0.52 1.054
11 A A   1472 1469 3.1 1.002   1.040 1.041 -0.002 0.998   3.88 5.83 -1.95 0.666
12 A A   1454 1448 6.0 1.004   1.087 1.086 0.000 1.000   3.53 5.58 -2.05 0.632
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.