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Compare vibrational frequencies in CCCBDB for CH3F (Methyl fluoride)

M06-2X/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 3300 3300   370 A1   2930 Intensity from 1952Bar/McK:1494
2 A1 1653 1653   189 A1   1464  
3 A1 1255 1255   206 A1   1049  
4 E 3453 3453   447 E   3006  
5 E 1682 1682   215 E   1467  
6 E 1237 1237   55 E   1182  
The calculated vibrational frequencies were scaled by 1

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.