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Compare vibrational frequencies in CCCBDB for F3PO (Phosphoryl fluoride)

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 1144 1100   -317 A1   1417  
2 A1 691 665   -208 A1   873  
3 A1 362 348   -124 A1   472  
4 E 820 789   -202 E   991  
5 E 338 325   -157 E   482  
6 E 242 233   -103 E   336  
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.