return to home page

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

Compare vibrational frequencies in CCCBDB for N2O3 (Dinitrogen trioxide)

B1B95/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 1904 72 A' 1832  
2 A' 1752 100 A' 1652  
3 A' 1376 71 A' 1305  
4 A' 799 26 A' 773  
5 A' 663 36 A' 627  
6 A' 296 55 A' 241  
7 A' 215 10 A' 205  
8 A" 465 51 A" 414  
9 A" 152 89 A" 63  
The calculated vibrational frequencies were scaled by 0.9612

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.