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Compare vibrational frequencies for two calculations for HNC+ (hydrogen isocyanide 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 Σ Σ   3399 3504 -105.0 0.970   1.133 1.295 -0.162 0.875   526.58 899.75 -373.17 0.585          
2 Σ Σ   1956 2653 -697.3 0.737   6.524 3.788 2.736 1.722   26.66 55.79 -29.13 0.478          
3 Π Π   613 745 -132.3 0.823   1.303 1.311 -0.008 0.994   165.76 168.00 -2.25 0.987          
4 Π Π   613 745 -132.3 0.823   1.303 1.311 -0.008 0.994   165.76 168.00 -2.25 0.987          
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.