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
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
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 CH3CHCH (1-propenyl radical)

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'   3080 3145 -65.6 0.979   1.095 1.111 -0.017 0.985   5.48 1.11 4.37 4.933
2 A' A'   2954 3036 -82.0 0.973   1.101 1.104 -0.003 0.998   39.39 12.72 26.67 3.096
3 A' A'   2928 2961 -32.5 0.989   1.084 1.084 -0.000 1.000   12.58 10.94 1.64 1.150
4 A' A'   2873 2932 -58.5 0.980   1.038 1.036 0.002 1.002   36.43 20.36 16.07 1.789
5 A' A'   1491 1809 -318.6 0.824   1.476 6.837 -5.361 0.216   2.76 3.55 -0.79 0.777
6 A' A'   1441 1467 -25.6 0.983   1.784 1.049 0.735 1.701   2.82 7.86 -5.04 0.359
7 A' A'   1403 1384 18.8 1.014   1.237 1.259 -0.022 0.983   1.50 2.30 -0.79 0.654
8 A' A'   1218 1258 -40.5 0.968   1.470 1.221 0.249 1.204   1.79 1.96 -0.17 0.914
9 A' A'   1102 1103 -1.4 0.999   1.905 2.045 -0.140 0.932   6.63 7.95 -1.33 0.833
10 A' A'   898 922 -24.0 0.974   1.568 1.706 -0.139 0.919   0.07 2.71 -2.64 0.025
11 A' A'   822 816 6.0 1.007   1.493 1.303 0.191 1.146   11.05 16.51 -5.45 0.670
12 A' A'   399 402 -2.5 0.994   2.362 2.290 0.072 1.032   4.92 7.97 -3.05 0.617
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.