return to home page

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

Compare vibrational frequencies in CCCBDB for N2O3 (Dinitrogen trioxide)

LSDA/6-31G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A' 1884 52 A' 1832  
2 A' 1780 128 A' 1652  
3 A' 1378 73 A' 1305  
4 A' 786 13 A' 773  
5 A' 657 30 A' 627  
6 A' 308 67 A' 241  
7 A' 216 11 A' 205  
8 A" 443 29 A" 414  
9 A" 151 88 A" 63  
The calculated vibrational frequencies were scaled by 0.9813

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.