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Compare vibrational frequencies in CCCBDB for HSO3F (Fluorosulfonic acid)

B3LYP/CEP-31G

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 3558 3445   -157 A   3602  
2 A 1139 1103   -383 A   1486  
3 A 913 884   -359 A   1243  
4 A 820 794   -356 A   1150  
5 A 631 611   -285 A   896  
6 A 594 575   -248 A   823  
7 A 316 306   -256 A   562  
8 A 305 296   -255 A   551  
9 A 298 288   -230 A   518  
10 A 260 251   -158 A   409  
11 A 227 220   -170 A   390  
12 A 154 149   -117 A   266  
The calculated vibrational frequencies were scaled by 0.9684

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.