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Compare vibrational frequencies in CCCBDB for SeF4 (Selenium tetrafluoride)

B3LYPultrafine/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 705 681   -66 A1   747  
2 A1 578 558   -13 A1   571  
3 A1 336 324   -37 A1   361 reassigned from 7
4 A1 120 116   -40 A1   156  
5 A2 325 313    A2      
6 B1 717 692   -41 B1   733  
7 B1 226 218   -32 B1   250 reassigned from 9
8 B2 666 643   21 B2   622  
9 B2 356 344   -65 B2   409 reassigned from 3
The calculated vibrational frequencies were scaled by 0.9649

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.