return to home page

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

Compare vibrational frequencies in CCCBDB for N2O3 (Dinitrogen trioxide)

B3LYP/6-311G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 1879 47 A' 1832  
2 A' 1676 24 A' 1652  
3 A' 1336 31 A' 1305  
4 A' 795 22 A' 773  
5 A' 642 15 A' 627  
6 A' 278 37 A' 241  
7 A' 205 0 A' 205  
8 A" 444 30 A" 414  
9 A" 145 82 A" 63  
The calculated vibrational frequencies were scaled by 0.9663

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.