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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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 C5H12S (2-Butanethiol, 3-methyl-)

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   2960 3027 -66.1 0.978   1.100 1.101 -0.002 0.998   32.94 17.41 15.54 1.893
2 A A   2958 3024 -66.6 0.978   1.100 1.102 -0.001 0.999   39.46 21.95 17.51 1.798
3 A A   2950 3018 -67.9 0.977   1.103 1.103 -0.001 0.999   50.96 19.26 31.70 2.646
4 A A   2942 3009 -67.1 0.978   1.103 1.103 0.000 1.000   47.89 24.99 22.90 1.916
5 A A   2936 3004 -67.9 0.977   1.100 1.102 -0.002 0.998   83.93 43.40 40.53 1.934
6 A A   2925 2999 -73.4 0.976   1.102 1.103 -0.001 0.999   1.33 0.19 1.14 6.967
7 A A   2907 2930 -23.1 0.992   1.086 1.080 0.007 1.006   20.48 29.75 -9.27 0.688
8 A A   2888 2928 -40.6 0.986   1.037 1.038 -0.001 0.999   22.78 14.28 8.50 1.595
9 A A   2881 2924 -43.1 0.985   1.042 1.042 0.000 1.000   38.91 14.56 24.35 2.672
10 A A   2874 2921 -46.8 0.984   1.041 1.037 0.004 1.004   17.86 10.32 7.55 1.731
11 A A   2871 2908 -37.1 0.987   1.084 1.083 0.001 1.001   5.51 3.18 2.33 1.732
12 A A   2617 2621 -3.9 0.999   1.039 1.038 0.000 1.000   27.01 18.81 8.19 1.436
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.