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Compare vibrational frequencies in CCCBDB for TeO2 (Tellurium Dioxide)

QCISD/3-21G*

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 238 229   -594 A1   823  
2 B2 830 798   516 A1   282  
3       -853 B2   853  
4 A1 801 770           
The calculated vibrational frequencies were scaled by 0.9611

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.