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
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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 N2O3 (Dinitrogen trioxide)

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'   1889 1758 131.4 1.075   14.853 14.611 0.242 1.017   247.40 169.05 78.35 1.463
2 A' A'   1774 1689 85.2 1.050   14.566 14.848 -0.282 0.981   669.73 235.15 434.59 2.848
3 A' A'   1448 1246 201.9 1.162   15.129 15.247 -0.117 0.992   131.20 291.37 -160.16 0.450
4 A' A'   834 725 109.4 1.151   15.116 15.166 -0.050 0.997   2.97 118.84 -115.87 0.025
5 A' A'   780 581 199.3 1.343   14.909 14.779 0.130 1.009   78.22 3.06 75.17 25.605
6 A' A'   403 293 110.4 1.377   14.974 15.432 -0.458 0.970   50.59 2.09 48.50 24.226
7 A' A'   335 169 166.2 1.983   15.827 15.356 0.471 1.031   1.26 0.56 0.70 2.247
8 A" A"   617 405 211.8 1.523   14.350 14.373 -0.022 0.998   28.92 3.98 24.94 7.261
9 A" A"   103 165 -61.5 0.627   14.927 15.089 -0.163 0.989   1.66 0.14 1.51 11.543
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.