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
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XIII Vibrations
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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 C3H5Cl (1-Propene, 3-chloro-)

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   3071 3138 -66.9 0.979   1.116 1.117 -0.001 0.999   17.97 4.98 12.98 3.606
2 A A   3022 3050 -27.8 0.991   1.098 1.067 0.031 1.029   8.61 3.19 5.42 2.700
3 A A   3007 3024 -16.6 0.994   1.106 1.084 0.022 1.021   6.50 7.82 -1.32 0.831
4 A A   2995 3009 -13.4 0.996   1.063 1.108 -0.045 0.959   8.08 5.41 2.67 1.494
5 A A   2951 2956 -5.2 0.998   1.059 1.059 0.001 1.001   23.06 14.48 8.58 1.593
6 A A   1688 1642 46.3 1.028   4.209 4.442 -0.233 0.948   0.79 5.45 -4.65 0.145
7 A A   1470 1449 20.7 1.014   1.127 1.082 0.045 1.041   3.91 5.40 -1.49 0.725
8 A A   1427 1404 23.3 1.017   1.166 1.197 -0.030 0.975   8.34 5.35 3.00 1.561
9 A A   1303 1308 -4.5 0.997   1.262 1.355 -0.093 0.931   19.08 24.65 -5.57 0.774
10 A A   1280 1272 8.4 1.007   1.206 1.285 -0.079 0.938   46.11 0.19 45.92 236.950
11 A A   1209 1177 32.7 1.028   1.279 1.056 0.223 1.211   0.58 3.12 -2.54 0.185
12 A A   1097 1042 54.5 1.052   1.442 1.451 -0.009 0.994   1.45 2.51 -1.07 0.576
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.