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Compare vibrational frequencies for two calculations for HNS- (HNS-)


A = HF/6-31G*
B = MP2/6-31G*

scale factors=0.8985, 0.943 -1.312
  symmetry   frequency (cm-1)   reduced mass (amu)   IR Intensity (km mol-1)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A' A'   3190 3108 82.1 1.026   1.077 1.077 -0.000 1.000   81.20 131.02 0.620
2 A' A'   1155 1196 -41.1 0.966   1.096 1.090 0.006 1.005   17.73 15.83 1.120
3 A' A'   696 821 -125.8 0.847   13.339 14.651 0.910   17.00 37.93 0.448
scaled by     0.8985 0.943

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.