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

Compare vibrational frequencies in CCCBDB for C4 (Carbon tetramer)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 1988 -69 Σg+ 2057  
2 Σg 874        
3 Σu 1172 -376 Σu 1549  
4 Πg 388 65 Πg 323  
5 Πu 178 18 Πu 160  
The calculated vibrational frequencies were scaled by 0.8556

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.