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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 2522 86 Σg 2436  
2 Σg 775 -12 Σg 787  
3 Σu 1328 -22 Σu 1350  
4 Πg 461 191 Πg 270  
5 Πu 296 28 Πu 268  
The calculated vibrational frequencies were scaled by 0.9106

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.