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Compare vibrational frequencies in CCCBDB for HSO3 (Hydroxysulfonyl radical)

B3PW91/3-21G

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 3410 3278   -262 A   3540 Ar matrix
2 A 1148 1104   -205 A   1309  
3 A 888 853   -443 A   1296  
4 A 760 731   -367 A   1097  
5 A 665 639   -120 A   759  
6 A 386 371   -168 A   538  
7 A 347 333           
8 A 290 279           
9 A 234 225           
The calculated vibrational frequencies were scaled by 0.9612

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.