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Compare vibrational frequencies for two calculations for HCS (Thioformyl radical)


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'   3033 3009 23.9 1.008   1.089 1.108 -0.019 0.983   7.97 47.46 -39.49 0.168          
2 A' A'   928 1517 -589.2 0.612   7.070 8.691 -1.621 0.813   0.90 296.82 -295.92 0.003          
3 A' A'   887 845 41.4 1.049   1.234 1.183 0.051 1.043   26.42 148.58 -122.16 0.178          
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.