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Compare vibrational frequencies in CCCBDB for CO2 (Carbon dioxide)

MP4/LANL2DZ

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 Σg 1081 1021 -270 -312 Σg 1351 1333 unperturbed value
2 Σu 2168 2046 -228 -303 Σu 2396 2349  
3 Πu 564 532 -108 -135 Πu 672 667  
The calculated vibrational frequencies were scaled by 0.9438

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.