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Compare vibrational frequencies in CCCBDB for SO2F2 (Sulfuryl fluoride)

mPW1PW91/6-31G

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 A1 943 892   -377 A1   1269  
2 A1 690 653   -195 A1   848  
3 A1 362 343   -201 A1   544  
4 A1 236 223   -162 A1   385  
5 A2 235 223   -165 A2   388  
6 B1 745 705   -180 B1   885 B1 & B2 switched
7 B1 333 315   -224 B1   539 B1 & B2 switched
8 B2 1067 1010   -492 B2   1502 B1 & B2 switched
9 B2 353 334   -219 B2   553 B1 & B2 switched
The calculated vibrational frequencies were scaled by 0.9466

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.