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

Compare vibrational frequencies in CCCBDB for C2F2 (difluoroacetylene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2504 68 Σg 2436  
2 Σg 800 13 Σg 787  
3 Σu 1403 54 Σu 1350  
4 Πg 166 -104 Πg 270  
5 Πu 269 1 Πu 268  
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.