return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for AlH4- (Aluminum tetrahydride anion)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2054        
2 E 934 184 E 750  
3 T2 2043 415 T2 1628  
4 T2 939 168 T2 771  
The calculated vibrational frequencies were scaled by 0.885

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.