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Compare vibrational frequencies in CCCBDB for S3 (Sulfur trimer)

TPSSh/cc-pVDZ

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 B2 668 650   69 A1   581  
2 A1 588 572   291 A1   281  
3 A1 254 247   -433 B2   680  
The calculated vibrational frequencies were scaled by 0.9724

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.