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Compare vibrational frequencies in CCCBDB for HSO3 (Hydroxysulfonyl radical)

MP2=FULL/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 3368 3216   -324 A   3540 Ar matrix
2 A 1198 1144   -165 A   1309  
3 A 1107 1057   -240 A   1296  
4 A 900 859   -238 A   1097  
5 A 674 643   -116 A   759  
6 A 428 409   -130 A   538  
7 A 393 375           
8 A 275 263           
9 A 232 222           
The calculated vibrational frequencies were scaled by 0.9548

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.