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 HSO3 (Hydroxysulfonyl radical)

HF/STO-3G

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 4142 3382   -158 A   3540 Ar matrix
2 A 1535 1253   -56 A   1309  
3 A 977 798   -499 A   1296  
4 A 825 674   -423 A   1097  
5 A 556 454   -306 A   759  
6 A 527 430   -108 A   538  
7 A 377 308           
8 A 240 196           
9 A 229 187           
The calculated vibrational frequencies were scaled by 0.8165

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.