National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for C2H2O4 (Oxalic Acid)

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 Ag Ag   3641 3393 247.2 1.073   1.066 1.064 0.002 1.002   0.00 0.00 0.00  
2 Ag Ag   1872 1733 138.8 1.080   11.376 11.400 -0.023 0.998   0.00 0.00 0.00  
3 Ag Ag   1430 1413 16.8 1.012   5.136 3.093 2.043 1.660   0.00 0.00 0.00  
4 Ag Ag   1217 1183 34.9 1.029   1.527 1.682 -0.155 0.908   0.00 0.00 0.00  
5 Ag Ag   790 789 0.7 1.001   3.777 10.583 -6.806 0.357   0.00 0.00 0.00  
6 Ag Ag   552 540 12.0 1.022   8.311 8.219 0.092 1.011   0.00 0.00 0.00  
7 Ag Ag   418 396 22.8 1.058   8.537 6.938 1.598 1.230   0.00 0.00 0.00  
8 Au Au   623 679 -55.7 0.918   1.067 1.065 0.002 1.002   281.65 232.45 49.20 1.212
9 Au Au   417 427 -9.5 0.978   2.304 12.359 -10.055 0.186   17.40 60.96 -43.57 0.285
10 Au Au   109 120 -10.9 0.910   10.368 10.883 -0.516 0.953   8.02 5.19 2.83 1.546
11 Bg Bg   830 736 94.3 1.128   11.898 4.360 7.538 2.729   0.00 0.00 0.00  
12 Bg Bg   615 659 -43.8 0.934   1.112 1.299 -0.187 0.856   0.00 0.00 0.00  
13 Bu Bu   3640 3397 242.5 1.071   1.065 1.065 -0.000 1.000   282.77 275.35 7.42 1.027
14 Bu Bu   1861 1757 104.1 1.059   9.967 8.511 1.456 1.171   680.89 301.53 379.36 2.258
15 Bu Bu   1318 1293 24.5 1.019   1.844 1.715 0.129 1.075   63.64 863.56 -799.92 0.074
16 Bu Bu   1192 1163 29.3 1.025   2.457 3.201 -0.744 0.768   10.51 11.37 -0.86 0.924
17 Bu Bu   631 626 4.6 1.007   3.698 8.355 -4.657 0.443   177.12 22.83 154.29 7.759
18 Bu Bu   270 264 6.8 1.026   6.665 6.584 0.081 1.012   51.99 51.89 0.10 1.002
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.