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Compare vibrational frequencies in CCCBDB for C2H+ (Ethynyl cation)

B3LYP/CEP-121G*

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 Σ 3252 3153           
2 Σ 1849 1793   -40 Σ   1832 different numbering
3 Π 812 787   238 Π   550 different numbering
The calculated vibrational frequencies were scaled by 0.9694

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.