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 SeF4 (Selenium tetrafluoride)

PBEPBE/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 A1 614 606   -141 A1   747  
2 A1 523 516   -55 A1   571  
3 A1 275 271   -90 A1   361 reassigned from 7
4 A1 85 84   -72 A1   156  
5 A2 288 284    A2      
6 B1 632 624   -109 B1   733  
7 B1 198 196   -54 B1   250 reassigned from 9
8 B2 614 606   -16 B2   622  
9 B2 308 303   -106 B2   409 reassigned from 3
The calculated vibrational frequencies were scaled by 0.9862

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.