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 Na2S (Sodium sulfide)


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 Σg Σg   258 268 -10.2 0.962   22.990 22.990 0.000 1.000   0.00 0.00 0.00     95.16 344.48 -249.32 0.276
2 Σu Σu   391 406 -15.2 0.963   27.556 27.556 0.000 1.000   150.93 130.85 20.08 1.153   0.00 0.00 0.00  
3 Πu Πu   5i 51i 45.6 0.101   27.556 27.556 0.000 1.000   88.18 61.83 26.35 1.426   0.00 0.00 0.00  
4 Πu Πu   5i 51i 45.6 0.101   27.556 27.556 0.000 1.000   88.18 61.83 26.35 1.426   0.00 0.00 0.00  
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.