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 C10H8 (naphthalene)

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 Ag Ag   3043 3057 -13.9 0.995   1.098 1.098 0.000 1.000   0.00 0.00 0.00  
2 Ag Ag   3019 3028 -9.6 0.997   1.090 1.089 0.000 1.000   0.00 0.00 0.00  
3 Ag Ag   1602 1552 50.1 1.032   6.521 6.948 -0.427 0.939   0.00 0.00 0.00  
4 Ag Ag   1461 1432 28.6 1.020   1.825 2.032 -0.207 0.898   0.00 0.00 0.00  
5 Ag Ag   1336 1387 -51.1 0.963   9.503 6.685 2.818 1.421   0.00 0.00 0.00  
6 Ag Ag   1156 1145 11.7 1.010   1.076 1.075 0.002 1.002   0.00 0.00 0.00  
7 Ag Ag   1004 1010 -6.3 0.994   2.192 2.114 0.077 1.037   0.00 0.00 0.00  
8 Ag Ag   747 737 9.7 1.013   4.677 4.613 0.064 1.014   0.00 0.00 0.00  
9 Ag Ag   495 493 2.5 1.005   6.596 6.623 -0.027 0.996   0.00 0.00 0.00  
10 Au Au   1003 808 195.6 1.242   1.319 1.032 0.287 1.278   0.00 0.00 0.00  
11 Au Au   848 762 86.3 1.113   1.278 1.260 0.018 1.014   0.00 0.00 0.00  
12 Au Au   615 442 173.2 1.392   3.197 9.873 -6.676 0.324   0.00 0.00 0.00  
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.