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Compare vibrational frequencies in CCCBDB for SO2Cl2 (Sulfuryl chloride)

mPW1PW91/STO-3G

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 961 845   -360 A1   1205  
2 A1 452 397   -180 A1   577  
3 A1 274 241   -167 A1   408  
4 A1 126 111   -107 A1   218  
5 A2 177 156   -126 A2   282  
6 B1 463 407   -179 B1   586  
7 B1 243 213   -175 B1   388  
8 B2 1079 948   -486 B2   1434  
9 B2 241 212   -150 B2   362  
The calculated vibrational frequencies were scaled by 0.8789

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.