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Compare vibrational frequencies in CCCBDB for SOCl2 (thionyl chloride)

B3PW91/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 A' 1156 1023   -228 A'   1251  
2 A' 474 420   -72 A'   492  
3 A' 303 268   -76 A'   344  
4 A' 137 121   -73 A'   194  
5 A" 451 399   -56 A"   455  
6 A" 255 225   -59 A"   284  
The calculated vibrational frequencies were scaled by 0.885

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.