return to home page

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

Compare vibrational frequencies in CCCBDB for NO3 (Nitrogen trioxide)

B3PW91/cc-pVDZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1124 74 A1' 1050  
2 A2" 787 25 A2" 762  
3 E' 1158 -335 E' 1492  
4 E' 260 -100 E' 360  
The calculated vibrational frequencies were scaled by 0.965

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.