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Compare vibrational frequencies in CCCBDB for HCCCl (Chloroacetylene)

M06-2X/3-21G

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 3576 3428   88 Σ   3340  
2 Σ 2304 2208   98 Σ   2110  
3 Σ 695 666   -90 Σ   756  
4 Π 917 879   275 Π   604  
5 Π 452 433   107 Π   326  
The calculated vibrational frequencies were scaled by 0.9587

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.