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Compare vibrational frequencies in CCCBDB for HCCN (cyanomethylene)

QCISD/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' 3331 3190           
2 A' 1834 1756           
3 A' 1146 1097           
4 A' 640 612           
5 A' 400 383           
6 A" 438 419           
The calculated vibrational frequencies were scaled by 0.9574

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.