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Compare vibrational frequencies in CCCBDB for NaO2 (Sodium superoxide)

MP2/aug-cc-pVQZ

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 1121 1065   -29 A1   1094  
2 A1 426 405   14 A1   391  
3 B2 706 670   337 B2   333  
The calculated vibrational frequencies were scaled by 0.9497

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.