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 HSSSH (trisulfane)

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 A 2413 2380   -162 A   2542  
2 A 761 750   -110 A   860  
3 A 407 402   -78 A   480  
4 A 294 290           
5 A 157 155           
6 B 2414 2381   -161 B   2542  
7 B 755 745   -115 B   860  
8 B 384 379   -101 B   480  
9 B 309 305           
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.