return to home page

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

Compare vibrational frequencies in CCCBDB for ONONO (Nitrosyl nitrite)

mPW1PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 1520 -220 A1 1740  
2 A1 1039 65 A1 974  
3 A1 437 42 A1 395  
4 A1 217        
5 A2 180 -30 A2 210  
6 B1 112 -28 B1 140  
7 B2 1480 -218 B2 1697  
8 B2 811 106 B2 705  
9 B2 581 201 B2 380  
The calculated vibrational frequencies were scaled by 0.8789

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.