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Compare vibrational frequencies in CCCBDB for CF3+ (Trifluoromethyl cation)

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 A1' 931 850   -144 A1'   994 +-16
2 A2" 590 539   -270 A2"   809 +-14
3 E' 1556 1422   -240 E'   1662  
4 E' 463 423           
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.