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Compare vibrational frequencies in CCCBDB for SF4 (Sulfur tetrafluoride)

CCD/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 823 800   -91 A1   892  
2 A1 605 588   30 A1   558  
3 A1 471 458   -74 A1   532  
4 A1 131 127   -101 A1   228  
5 A2 421 410   -2 A2   412  
6 B1 886 862   -3 B1   865 B1 B2 switched
7 B1 343 334   -19 B1   353 B1 B2 switched
8 B2 866 842   113 B2   730 B1 B2 switched
9 B2 468 455   -20 B2   475 B1 B2 switched
The calculated vibrational frequencies were scaled by 0.9723

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.