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)

BLYP/aug-cc-pV(T+d)Z

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 2538 2538   -4 A   2542  
2 A 834 834   -26 A   860  
3 A 443 443   -37 A   480  
4 A 321 321           
5 A 190 190           
6 B 2536 2536   -6 B   2542  
7 B 819 819   -41 B   860  
8 B 406 406   -74 B   480  
9 B 335 335           
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.