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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XOlder CCCBDB versions
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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 CH3OH+ (Methyl alcohol cation)

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'   3367 3283 83.8 1.026   1.068 1.069 -0.001 0.999   343.02 284.36 58.66 1.206
2 A' A'   3090 3122 -32.1 0.990   1.113 1.104 0.009 1.008   14.71 21.07 -6.36 0.698
3 A' A'   2906 2792 113.4 1.041   1.025 1.032 -0.007 0.993   12.43 161.86 -149.44 0.077
4 A' A'   1431 1436 -5.1 0.996   1.081 1.091 -0.010 0.991   6.12 7.77 -1.65 0.787
5 A' A'   1382 1284 97.8 1.076   1.070 1.103 -0.034 0.969   31.52 141.93 -110.41 0.222
6 A' A'   1206 1232 -26.4 0.979   1.304 1.361 -0.057 0.958   21.01 9.85 11.16 2.134
7 A' A'   937 995 -58.1 0.942   1.119 1.104 0.015 1.013   143.36 70.17 73.19 2.043
8 A' A'   670 716 -46.2 0.936   5.957 4.892 1.066 1.218   15.13 115.90 -100.77 0.131
9 A" A"   3000 2849 151.6 1.053   1.107 1.086 0.021 1.019   14.24 59.94 -45.70 0.238
10 A" A"   1423 1369 53.5 1.039   1.054 1.054 0.000 1.000   33.10 54.34 -21.24 0.609
11 A" A"   979 890 88.5 1.099   1.166 1.125 0.042 1.037   0.26 24.23 -23.96 0.011
12 A" A"   42i 332i 290.2 0.127   1.123 1.209 -0.085 0.929   138.79 45.30 93.49 3.064
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.