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
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 C5H10O (3-Pentanone)

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 A1 A1   2950 3027 -77.7 0.974   1.101 1.103 -0.002 0.998     22.98    
2 A1 A1   2894 2944 -50.6 0.983   1.039 1.036 0.003 1.003     1.85    
3 A1 A1   2875 2917 -42.0 0.986   1.062 1.062 -0.000 1.000     20.35    
4 A1 A1   1807 1676 130.2 1.078   11.510 9.691 1.819 1.188     59.18    
5 A1 A1   1476 1473 3.4 1.002   1.053 1.049 0.003 1.003     7.63    
6 A1 A1   1452 1443 8.8 1.006   1.095 1.100 -0.005 0.996     14.52    
7 A1 A1   1411 1390 21.0 1.015   1.267 1.261 0.006 1.004     10.73    
8 A1 A1   1354 1318 35.6 1.027   1.453 1.529 -0.076 0.951     4.32    
9 A1 A1   1091 1088 3.9 1.004   1.999 2.302 -0.303 0.869     1.27    
10 A1 A1   980 994 -14.0 0.986   2.007 1.738 0.269 1.155     2.45    
11 A1 A1   762 761 0.3 1.000   2.761 2.762 -0.001 1.000     1.90    
12 A1 A1   389 396 -6.9 0.983   3.467 3.439 0.028 1.008     0.34    
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.