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Compare vibrational frequencies in CCCBDB for HCCN (cyanomethylene)

B3LYP/6-311G**

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' 3399 3287           
2 A' 1763 1704           
3 A' 1250 1209           
4 A' 457 441           
5 A' 280 271           
6 A" 456 441           
The calculated vibrational frequencies were scaled by 0.9668

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.