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Compare vibrational frequencies in CCCBDB for HSO3 (Hydroxysulfonyl radical)

B3LYP/SDD

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 3580 3441   -99 A   3540 Ar matrix
2 A 1082 1040   -269 A   1309  
3 A 769 739   -557 A   1296  
4 A 649 624   -474 A   1097  
5 A 568 546   -214 A   759  
6 A 354 341   -198 A   538  
7 A 292 280           
8 A 258 248           
9 A 158 152           
The calculated vibrational frequencies were scaled by 0.9613

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.