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Compare vibrational frequencies in CCCBDB for C2Cl2+ (dichloroacetylene cation)

B2PLYP/cc-pVTZ

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 Σg 2174 2086   -21 Σg+   2107  
2 Σg 516 495   -8 Σg+   504  
3 Σu 1118 1073           
4 Πg 438 420   102 Πg   318  
5 Πu 189 181   -52 Πu   233  
The calculated vibrational frequencies were scaled by 0.9594

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.