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
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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 C6H12 (3-methylenepentane)

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   2987 3019 -32.2 0.989   1.063 1.066 -0.003 0.997   16.15 19.95 -3.79 0.810
2 A A   2945 3018 -72.5 0.976   1.104 1.098 0.006 1.006   71.20 15.35 55.85 4.638
3 A A   2935 3011 -76.2 0.975   1.103 1.103 -0.000 1.000   13.85 5.93 7.92 2.335
4 A A   2911 2964 -52.4 0.982   1.098 1.103 -0.005 0.995   6.59 15.12 -8.53 0.436
5 A A   2884 2929 -44.9 0.985   1.050 1.036 0.014 1.014   29.19 17.63 11.56 1.655
6 A A   2874 2918 -43.5 0.985   1.052 1.061 -0.009 0.992   3.10 0.00 3.10 3446.778
7 A A   1685 1634 51.3 1.031   4.884 4.986 -0.102 0.980   16.13 5.71 10.41 2.822
8 A A   1492 1486 6.5 1.004   1.087 1.072 0.015 1.014   0.02 0.86 -0.84 0.027
9 A A   1479 1477 1.9 1.001   1.043 1.044 -0.000 1.000   3.29 4.43 -1.13 0.744
10 A A   1469 1458 10.8 1.007   1.063 1.070 -0.007 0.994   5.38 3.94 1.44 1.365
11 A A   1435 1414 21.7 1.015   1.187 1.196 -0.008 0.993   0.95 2.03 -1.08 0.468
12 A A   1401 1382 19.4 1.014   1.234 1.230 0.003 1.003   0.38 1.54 -1.16 0.246
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.