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Compare vibrational frequencies for two calculations for ND3 (Ammonia-d3)


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)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1 A1   2369 3303 -933.8 0.717     1.027     1.13 0.08 13.964
2 A1 A1   825 1096 -271.0 0.753     1.181     125.91 186.96 0.673
3 E E   2529 3450 -920.8 0.733     1.089     1.33 0.61 2.180
4 E E   2529 3450 -920.8 0.733     1.089     1.33 0.61 2.180
5 E E   1206 1655 -448.8 0.729     1.065     13.11 19.76 0.663
6 E E   1206 1655 -448.8 0.729     1.065     13.11 19.76 0.663
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.