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Compare vibrational frequencies in CCCBDB for HOCO (Hydrocarboxyl radical)

PBEPBE/STO-3G

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' 3362 3071   -245 A'   3316  
2 A' 1735 1585   -212 A'   1797  
3 A' 1388 1268   7 A'   1261  
4 A' 981 896   -192 A'   1088  
5 A' 496 454   -166 A'   620  
6 A" 537 490           
The calculated vibrational frequencies were scaled by 0.9136

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.