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Compare vibrational frequencies in CCCBDB for HCCCl (Chloroacetylene)

MP2/CEP-31G

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 3462 3345   5 Σ   3340  
2 Σ 2036 1967   -143 Σ   2110  
3 Σ 663 640   -116 Σ   756  
4 Π 626 604   0 Π   604  
5 Π 232 224   -102 Π   326  
The calculated vibrational frequencies were scaled by 0.9663

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.