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Compare vibrational frequencies for two calculations for HCCH- (acetylene anion)


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   3298 3355 -56.4 0.983   1.164 1.154 0.010 1.009   0.00 0.00 0.00            
2 Σg Σg   1678 1617 60.9 1.038   4.621 4.785 -0.164 0.966   0.00 0.00 0.00            
3 Σu Σu   3236 3370 -134.1 0.960   1.085 1.085 0.000 1.000   0.07 389.51 -389.44 0.000          
4 Πg Πg   415 439i 854.5 -0.946   1.530 1.523 0.006 1.004   0.00 0.00 0.00            
5 Πg Πg   1568i 1727i 158.5 0.908   1.530 1.523 0.006 1.004   0.00 0.00 0.00            
6 Πu Πu   770 687 82.8 1.121   1.085 1.085 0.000 1.000   77.71 59.94 17.77 1.296          
7 Πu Πu   1949i 2318i 368.3 0.841   1.085 1.085 0.000 1.000   717.74 842.65 -124.91 0.852          
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.