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

Molecule problem. Defaulted to H2CO

Compare vibrational frequencies in CCCBDB for H2CO+ (formaldehyde cation)

PBEPBE/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 2694 114 A1 2580  
2 A1 1360 -315 A1 1675  
3 A1 1134 -76 A1 1210  
4 B1 900 -137 B1 1037  
5 B2 2805 87 B2 2718  
6 B2 768 -55 B2 824  
The calculated vibrational frequencies were scaled by 0.9136

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.