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Compare vibrational frequencies for two calculations for HCNH (methyleneazane)


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 A' A'   3219 3248 -28.5 0.991   1.075 1.100 -0.026 0.977   2.51 18.07 -15.57 0.139          
2 A' A'   2919 2885 34.2 1.012   1.088 1.261 -0.173 0.863   33.03 323.74 -290.71 0.102          
3 A' A'   1497 2339 -841.4 0.640   6.433 3.742 2.691 1.719   0.67 390.15 -389.47 0.002          
4 A' A'   1137 985 151.9 1.154   1.474 1.256 0.219 1.174   116.70 89.89 26.81 1.298          
5 A' A'   910 699 210.3 1.301   1.045 1.172 -0.126 0.892   45.48 332.42 -286.94 0.137          
6 A" A"   955 896 59.9 1.067   1.285 1.335 -0.050 0.962   8.56 12.02 -3.45 0.713          
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.