return to home page

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

Compare vibrational frequencies in CCCBDB for NO3 (Nitrogen trioxide)

BLYP/cc-pVTZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1' 1035 -15 A1' 1050  
2 A2" 751 -11 A2" 762  
3 E' 1144 -348 E' 1492  
4 E' 476 116 E' 360  
The calculated vibrational frequencies were scaled by 0.997

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.