return to home page

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

Compare vibrational frequencies for two calculations for AsO2 (Aresenic 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)
mode number A B   A B diff. ratio   A B diff. ratio   A B diff. ratio
1 A1 A1   869 937 -67.6 0.928   16.878 16.932 -0.054 0.997   0.45 10.51 -10.06 0.043
2 A1 A1   260 284 -24.5 0.914   19.579 19.506 0.073 1.004   17.05 34.26 -17.21 0.498
3 B2 B2   1179 6094 -4914.4 0.194   19.901 20.217 -0.316 0.984   1064.19 0.00 1064.19  
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.