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III.G.7. (XIII.B.3.) (XIII.D.5.)

Compare vibrational frequencies for two calculations for HNO- (Nitrosyl hydride anion)

A = HF/6-31G*

B = MP2FC/6-31G*

  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'   3009 4999 -1989.7 0.602   1.075 12.443 -11.368 0.086   74.67 15096.72 -15022.05 0.005
2 A' A'   1830 2793 -963.2 0.655   10.041 1.063 8.978 9.446   34.70 395.51 -360.81 0.088
3 A' A'   1559 1400 158.9 1.113   1.164 6.596 -5.432 0.176   39.09 14.73 24.35 2.653
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.