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 C4H8 (cyclobutane)

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   2928 2992 -64.7 0.978   1.098 1.109 -0.012 0.990   0.00 0.00 0.00  
2 A1 A1   2905 2949 -44.7 0.985   1.077 1.066 0.012 1.011   0.00 0.00 0.00  
3 A1 A1   1506 1496 9.1 1.006   1.146 1.145 0.002 1.002   0.00 0.00 0.00  
4 A1 A1   1163 1151 11.1 1.010   2.028 2.032 -0.005 0.998   0.00 0.00 0.00  
5 A1 A1   972 1004 -31.8 0.968   3.812 3.761 0.051 1.014   0.00 0.00 0.00  
6 A1 A1   181 239 -57.8 0.758   1.496 1.506 -0.010 0.993   0.00 0.00 0.00  
7 A2 A2   1250 1213 37.0 1.030   1.381 1.383 -0.002 0.999   0.00 0.00 0.00  
8 A2 A2   940 930 9.2 1.010   1.008 1.008 0.000 1.000   0.00 0.00 0.00  
9 B1 B1   1254 1228 26.0 1.021   1.210 1.167 0.043 1.036   0.00 0.00 0.00  
10 B1 B1   1159 1132 27.7 1.024   1.195 1.261 -0.066 0.947   0.00 0.00 0.00  
11 B1 B1   914 927 -13.1 0.986   2.473 2.391 0.083 1.035   0.00 0.00 0.00  
12 B2 B2   2956 3017 -61.6 0.980   1.108 1.108 -0.000 1.000   148.87 77.31 71.56 1.926
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.