return to home page

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

Compare vibrational frequencies in CCCBDB for HCNO (fulminic acid)

CID/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σ 3346 10 Σ 3336  
2 Σ 2249 53 Σ 2196  
3 Σ 1231 -23 Σ 1254  
4 Π 547 10 Π 537  
5 Π 346 122 Π 224  
The calculated vibrational frequencies were scaled by 0.9237

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.