return to home page

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

Compare vibrational frequencies in CCCBDB for NH2- (amino anion)

HSEh1PBE/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2960 -162 A1 3122  
2 A1 2960 1437 A1 1523  
3 A1 1552 -1638 B2 3190  
4 A1 1552        
5 B2 3027        
6 B2 3027        
The calculated vibrational frequencies were scaled by 0.951

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.