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Compare vibrational frequencies in CCCBDB for SF4 (Sulfur tetrafluoride)

mPW1PW91/3-21G

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 810 773   -118 A1   892  
2 A1 582 556   -2 A1   558  
3 A1 431 411   -121 A1   532  
4 A1 129 123   -105 A1   228  
5 A2 379 362   -50 A2   412  
6 B1 852 813   -52 B1   865 B1 B2 switched
7 B1 302 288   -65 B1   353 B1 B2 switched
8 B2 843 805   75 B2   730 B1 B2 switched
9 B2 427 407   -68 B2   475 B1 B2 switched
The calculated vibrational frequencies were scaled by 0.9546

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.