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Compare vibrational frequencies for two calculations for LiCN (lithium cyanide)


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 Σ Σ   2220 1955 265.5 1.136   12.805 12.784 0.021 1.002   1.83 28.82 -27.00 0.063          
2 Σ Σ   572 589 -17.0 0.971   7.793 7.801 -0.008 0.999   132.32 114.10 18.23 1.160          
3 Π Π   162 146 16.4 1.113   11.162 11.095 0.067 1.006   41.41 45.55 -4.14 0.909          
4 Π Π   162 146 16.4 1.113   11.162 11.095 0.067 1.006   41.41 45.55 -4.14 0.909          
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.