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Compare vibrational frequencies in CCCBDB for AsF3 (Arsenic trifluoride)

B3LYP/SDD

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 652 626   -115 A1   741  
2 A1 280 269   -68 A1   337  
3 E 631 607   -95 E   702  
4 E 219 210   -52 E   262  
The calculated vibrational frequencies were scaled by 0.9613

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.