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

Compare vibrational frequencies in CCCBDB for C2Cl2 (dichloroacetylene)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 2314 80 Σg+ 2234  
2 Σg 424 -53 Σg+ 477  
3 Σu 885 -103 Σu+ 988  
4 Πg 600 267 Πg 333  
5 Πu 199 27 Πu 172  
The calculated vibrational frequencies were scaled by 0.9567

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.