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 C3O2 (Carbon suboxide)

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 Σg Σg   2223 2122 101.9 1.048   12.872 12.765 0.107 1.008   0.00 0.00 0.00  
2 Σg Σg   759 734 24.3 1.033   14.671 14.811 -0.141 0.990   0.00 0.00 0.00  
3 Σu Σu   2213 2343 -130.0 0.945   12.324 12.222 0.103 1.008   5424.16 2411.77 3012.40 2.249
4 Σu Σu   1625 1523 102.1 1.067   13.422 13.546 -0.124 0.991   59.46 81.02 -21.56 0.734
5 Πg Πg   604 538 65.6 1.122   12.539 12.527 0.012 1.001   0.00 0.00 0.00  
6 Πg Πg   604 538 65.6 1.122   12.539 12.527 0.012 1.001   0.00 0.00 0.00  
7 Πu Πu   612 526 86.7 1.165   12.450 12.434 0.016 1.001   163.48 56.05 107.43 2.917
8 Πu Πu   612 526 86.7 1.165   12.450 12.434 0.016 1.001   163.48 56.05 107.43 2.917
9 Πu Πu   78 100 -22.4 0.776   13.276 13.294 -0.018 0.999   0.57 0.01 0.56 48.373
10 Πu Πu   78 100 -22.4 0.776   13.276 13.294 -0.018 0.999   0.57 0.01 0.56 48.373
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.