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Compare vibrational frequencies in CCCBDB for HCCN (cyanomethylene)

CCSD(T)=FULL/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 A' 3355 3257           
2 A' 1845 1791           
3 A' 1165 1131           
4 A' 650 631           
5 A' 394 383           
6 A" 429 416           
The calculated vibrational frequencies were scaled by 0.9707

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.