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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 3479 3338   -202 A   3540 Ar matrix
2 A 1248 1197   -112 A   1309  
3 A 1078 1034   -262 A   1296  
4 A 1056 1013   -84 A   1097  
5 A 746 716   -43 A   759  
6 A 494 474   -64 A   538  
7 A 411 394           
8 A 380 364           
9 A 176 169           
The calculated vibrational frequencies were scaled by 0.9594

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.