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 SF6 (Sulfur Hexafluoride)

PBEPBE/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 A1g 703 697   -76 A1g   774  
2 Eg 590 585   -57 Eg   642  
3 T1u 566 561   -386 T1u   948  
4 T1u 877 870   254 T1u   616  
5 T2g 478 474   -51 T2g   525  
6 T2u 319 316   -31 T2u   347  
The calculated vibrational frequencies were scaled by 0.9918

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.