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Compare vibrational frequencies for two calculations for BF3+ (boron trifluoride cation)


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'   837 798 39.5 1.050   18.998 18.998 0.000 1.000   0.00 0.00 0.00            
2 A2" A2"   516 518 -2.1 0.996   11.814 11.814 0.000 1.000   148.29 100.65 47.64 1.473          
3 E' E'   1773 2153 -379.7 0.824   12.132 12.013 0.119 1.010   2476.38 7743.21 -5266.82 0.320          
4 E' E'   1773 2153 -379.7 0.824   12.132 12.013 0.119 1.010   2476.38 7743.21 -5266.83 0.320          
5 E' E'   386 394 -8.7 0.978   18.229 18.505 -0.276 0.985   65.49 73.46 -7.97 0.891          
6 E' E'   386 394 -8.7 0.978   18.229 18.505 -0.276 0.985   65.49 73.46 -7.97 0.891          
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.