return to home page

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

Compare vibrational frequencies for two calculations for BF3 (Borane, trifluoro-)

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'   847 838 9.1 1.011   18.998 18.998 0.000 1.000   0.00 0.00 0.00  
2 A2" A2"   663 659 4.1 1.006   11.814 11.814 0.000 1.000   148.74 100.76 47.97 1.476
3 E' E'   1415 1411 3.7 1.003   12.283 12.285 -0.002 1.000   484.57 409.28 75.29 1.184
4 E' E'   1415 1411 3.7 1.003   12.283 12.285 -0.002 1.000   484.57 409.28 75.29 1.184
5 E' E'   456 454 2.8 1.006   17.898 17.895 0.003 1.000   16.49 12.81 3.68 1.287
6 E' E'   456 454 2.8 1.006   17.898 17.895 0.003 1.000   16.49 12.81 3.68 1.287
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.