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 Na2O (disodium monoxide)


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   363 322 40.8 1.127   22.990 22.990 0.000 1.000   0.00 0.00 0.00            
2 Σu Σu   686 614 72.2 1.118   17.358 17.358 0.000 1.000   203.49 98.76 104.73 2.060          
3 Πu Πu   44 66i 110.3 -0.672   17.358 17.358 0.000 1.000   147.51 58.70 88.82 2.513          
4 Πu Πu   44 66i 110.3 -0.672   17.358 17.358 0.000 1.000   147.51 58.70 88.82 2.513          
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.