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

Compare vibrational frequencies in CCCBDB for C2H2+ (acetylene cation)


Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 3247 13 Σg 3234  
2 Σg 1679 -139 Σg 1818  
3 Σu 3157 21 Σu 3136  
4 Πg 562 -127 Πg 689  
5 Πu 707 -13 Πu 719  
The calculated vibrational frequencies were scaled by 0.976

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.