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Compare vibrational frequencies in CCCBDB for HCCCN (Cyanoacetylene)

CID/6-31G

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 3526 3298   -29 Σ   3327  
2 Σ 2450 2291   17 Σ   2274  
3 Σ 2203 2060   -19 Σ   2079  
4 Σ 901 843   -21 Σ   864  
5 Π 692 647   -16 Π   663  
6 Π 295 275   -224 Π   499  
7 Π 197 184   -38 Π   222  
The calculated vibrational frequencies were scaled by 0.9352

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.