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Compare vibrational frequencies for two calculations for N2H2+ (trans-diazene 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 Ag Ag   3173 3111 61.7 1.020   1.112 1.099 0.014 1.012   0.00 0.00 0.00            
2 Ag Ag   2008 1789 219.0 1.122   7.511 8.036 -0.524 0.935   0.00 0.00 0.00            
3 Ag Ag   1177 1180 -3.3 0.997   1.361 1.347 0.014 1.010   0.00 0.00 0.00            
4 Au Au   923 1516 -593.0 0.609   1.075 1.075 0.000 1.000   371.17 0.00 371.17 337427.500          
5 Bu Bu   3157 3113 44.2 1.014   1.075 1.075 0.000 1.000   634.70 494.52 140.18 1.283          
6 Bu Bu   604i 1667 -2271.3 -0.362   1.075 1.075 0.000 1.000   2810.18 808.41 2001.77 3.476          
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.