return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for SO2Cl2 (Sulfuryl chloride)

B3PW91/3-21G

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 A1 964 927   -278 A1   1205  
2 A1 442 425   -152 A1   577  
3 A1 274 264   -144 A1   408  
4 A1 121 116   -102 A1   218  
5 A2 163 157   -125 A2   282  
6 B1 419 403   -183 B1   586  
7 B1 243 234   -154 B1   388  
8 B2 1149 1105   -329 B2   1434  
9 B2 222 214   -148 B2   362  
The calculated vibrational frequencies were scaled by 0.9612

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.