return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for F2SO (Thionyl Fluoride)

M06-2X/6-31G

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 A' 1063 1063   -272 A'   1335  
2 A' 768 768   -41 A'   808  
3 A' 414 414   -117 A'   530  
4 A' 274 274   -104 A'   378  
5 A" 735 735   -12 A"   747  
6 A" 291 291   -101 A"   393  
The calculated vibrational frequencies were scaled by 1

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.