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Compare vibrational frequencies for two calculations for LiO2 (Lithium dioxide)


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 A1 A1   1278 993 284.9 1.287   15.956 15.793 0.163 1.010   1.32 6.50 -5.18 0.203   448.91 422933.20 -422484.30 0.001
2 A1 A1   715 713 1.9 1.003   7.813 7.853 -0.040 0.995   136.64 108.92 27.73 1.255   2.35 0.00 2.35  
3 B2 B2   475 2353 -1877.7 0.202   10.752 10.559 0.193 1.018   1.63 260057.90 -260056.30 0.000   2.64 0.00 2.64  
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.