return to home page

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

Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

HF/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1912 172 A1 1740  
2 A1 1111 138 A1 974  
3 A1 517 122 A1 395  
4 A1 295        
5 A2 225 15 A2 210  
6 B1 145 5 B1 140  
7 B2 1850 153 B2 1697  
8 B2 845 141 B2 705  
9 B2 696 316 B2 380  
The calculated vibrational frequencies were scaled by 0.908

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.