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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
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 C4H6OS (4,5-dihydrothiophene-2-ol)

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   3676 3522 153.6 1.044   1.066 1.066 0.001 1.001   81.65 54.02 27.63 1.512
2 A A   3025 3063 -38.8 0.987   1.094 1.094 0.000 1.000   14.24 6.49 7.75 2.193
3 A A   2980 3024 -43.5 0.986   1.108 1.108 -0.000 1.000   17.95 8.48 9.47 2.117
4 A A   2931 2970 -38.8 0.987   1.065 1.093 -0.029 0.974   53.63 26.57 27.06 2.018
5 A A   2910 2955 -44.8 0.985   1.093 1.065 0.028 1.026   20.39 10.18 10.22 2.004
6 A A   2867 2899 -32.5 0.989   1.069 1.067 0.003 1.003   60.18 38.53 21.65 1.562
7 A A   1676 1613 63.9 1.040   7.600 7.750 -0.150 0.981   186.39 115.82 70.57 1.609
8 A A   1486 1466 19.3 1.013   1.106 1.104 0.002 1.001   1.61 0.49 1.13 3.321
9 A A   1464 1447 16.8 1.012   1.089 1.092 -0.003 0.997   1.20 3.13 -1.94 0.381
10 A A   1364 1339 24.7 1.018   1.793 1.790 0.003 1.002   12.89 12.37 0.52 1.042
11 A A   1325 1299 25.4 1.020   1.404 1.369 0.035 1.025   27.36 17.30 10.06 1.581
12 A A   1290 1267 23.0 1.018   1.319 1.349 -0.029 0.978   10.73 8.63 2.10 1.244
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.