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
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VIITutorials and Units
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IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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 C4H10O (1-Propanol, 2-methyl-)

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   3707 3573 133.5 1.037   1.067 1.066 0.001 1.001   37.31 21.75 15.56 1.715
2 A A   2941 3009 -68.3 0.977   1.096 1.102 -0.006 0.994   85.25 35.76 49.49 2.384
3 A A   2936 3008 -71.6 0.976   1.102 1.103 -0.001 0.999   77.04 13.89 63.15 5.546
4 A A   2932 3000 -68.1 0.977   1.103 1.102 0.001 1.001   32.01 51.14 -19.13 0.626
5 A A   2925 2996 -71.4 0.976   1.099 1.102 -0.003 0.997   56.69 11.70 44.98 4.844
6 A A   2919 2982 -62.5 0.979   1.100 1.098 0.002 1.002   16.24 25.19 -8.95 0.645
7 A A   2878 2930 -51.4 0.982   1.080 1.083 -0.003 0.998   33.44 18.72 14.72 1.786
8 A A   2872 2918 -45.9 0.984   1.044 1.037 0.007 1.006   22.97 14.76 8.21 1.556
9 A A   2866 2915 -49.2 0.983   1.040 1.038 0.003 1.003   34.67 19.39 15.29 1.788
10 A A   2847 2875 -27.7 0.990   1.072 1.069 0.003 1.003   45.88 44.26 1.62 1.037
11 A A   1495 1491 4.2 1.003   1.065 1.050 0.015 1.015   6.72 13.14 -6.43 0.511
12 A A   1490 1479 10.4 1.007   1.074 1.060 0.014 1.013   3.28 4.99 -1.70 0.658
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.