return to home page

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

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

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'   3290 3137 153.0 1.049   1.077 1.077 -0.000 1.000   7.50 4.21 3.28 1.779
2 A' A'   1214 1216 -2.7 0.998   1.165 1.095 0.070 1.064   60.33 28.74 31.58 2.099
3 A' A'   1111 953 158.2 1.166   8.664 15.431 -6.767 0.561   2.89 9.93 -7.04 0.291
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.