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Compare vibrational frequencies in CCCBDB for XeF4 (Xenon tetrafluoride)

BLYP/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 A1g 535 532   -22 A1g   554  
2 A2u 277 275   -16 A2u   291  
3 B1g 522 519   -5 B1g   524 was B2G
4 B2g 220 218   0 B2g   218 was B1G
5 B2u 156 155   -61 B2u   216 was B1U
6 Eu 625 621   35 Eu   586  
7 Eu 179 177   16 Eu   161  
The calculated vibrational frequencies were scaled by 0.9935

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.