return to home page

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

Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

MP2/6-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1446 -294 A1 1740  
2 A1 742 -232 A1 974  
3 A1 310 -85 A1 395  
4 A1 161        
5 A2 186 -24 A2 210  
6 B1 107 -33 B1 140  
7 B2 1408 -289 B2 1697  
8 B2 550 -154 B2 705  
9 B2 237 -143 B2 380  
The calculated vibrational frequencies were scaled by 0.9568

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.