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Compare vibrational frequencies in CCCBDB for HNCO (Isocyanic acid)

B3PW91/3-21G*

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' 3779 3626   88 A'   3538  
2 A' 2407 2309   40 A'   2269  
3 A' 1327 1273   -54 A'   1327  
4 A' 600 575   -201 A'   777  
5 A' 464 445   -132 A'   577  
6 A" 601 577   -79 A"   656  
The calculated vibrational frequencies were scaled by 0.9594

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.