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Compare vibrational frequencies for two calculations for BO2+ (Boron dioxide cation)


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   937 1025 -88.3 0.914   15.995 15.995 0.000 1.000   0.00 0.00 0.00            
2 Σu Σu   843 1173 -329.9 0.719   11.964 11.964 0.000 1.000   4597.61 3001.15 1596.47 1.532          
3 Πu Πu   160 314 -153.9 0.510   11.964 11.964 0.000 1.000   48.08 150.59 -102.51 0.319          
4 Πu Πu   160 314 -153.9 0.510   11.964 11.964 0.000 1.000   48.08 150.59 -102.51 0.319          
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.