return to home page

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

Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

CID/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1816 76 A1 1740  
2 A1 1067 94 A1 974  
3 A1 487 92 A1 395  
4 A1 274        
5 A2 225 15 A2 210  
6 B1 140 -0 B1 140  
7 B2 1757 60 B2 1697  
8 B2 770 65 B2 705  
9 B2 644 264 B2 380  
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.