return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations > 2 calculations

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)   Raman Activity (Å4/u)
mode number A B   A B diff. ratio   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   1877 1733 144.2 1.083   10.758 11.400 -0.641 0.944   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   1223 1183 40.4 1.034   1.668 1.682 -0.014 0.991   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   522 540 -17.9 0.967   13.035 8.219 4.817 1.586   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   646 679 -33.1 0.951   1.683 1.065 0.618 1.580   371.40 232.45 138.94 1.598          
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   8i 120 -128.3 -0.066   11.976 10.883 1.093 1.100   4.57 5.19 -0.61 0.882          
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   583 659 -76.3 0.884   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   1844 1757 87.2 1.050   12.156 8.511 3.645 1.428   805.53 301.53 504.00 2.672          
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   1163 1163 0.8 1.001   3.627 3.201 0.427 1.133   603.56 11.37 592.19 53.085          
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   260 264 -3.4 0.987   8.786 6.584 2.202 1.334   6.80 51.89 -45.09 0.131          
scaled by     0.8985 0.943
19 08 20 15 07

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.