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Compare vibrational frequencies in CCCBDB for CaBr2 (Calcium dibromide)

CID/6-311+G(3df,2p)

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 173 160           
2 Σu 356 329   -1 Σu   330  
3 Πu 41 38   -34 Πu   72 bend ν2 and ν3 switched
The calculated vibrational frequencies were scaled by 0.924

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.