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

Compare vibrational frequencies in CCCBDB for CO2 (Carbon dioxide)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 1221 -112 Σg 1333  
2 Σu 2215 -134 Σu 2349  
3 Πu 532 -135 Πu 667  
The calculated vibrational frequencies were scaled by 0.9862

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.