return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Compare vibrational frequencies in CCCBDB for Li2O (dilithium oxide)

MP2=FULL/3-21G*

17 05 22 16 49
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Σg 768 -11 Σg 779  
2 Σu 1014 50 Σu 964  
3 Πu 75 -36 Πu 112  
The calculated vibrational frequencies were scaled by 0.948

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.