return to home page

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

Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

HF/6-311G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1904 164 A1 1740  
2 A1 1129 156 A1 974  
3 A1 524 129 A1 395  
4 A1 298        
5 A2 223 13 A2 210  
6 B1 147 7 B1 140  
7 B2 1843 146 B2 1697  
8 B2 863 159 B2 705  
9 B2 712 332 B2 380  
The calculated vibrational frequencies were scaled by 0.9085

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.