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Compare vibrational frequencies in CCCBDB for XeF4 (Xenon tetrafluoride)

MP4/3-21G

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 ?a 47i 46i   -600 A1g   554  
2 ?a 64i 62i   -353 A2u   291  
3 A1g 716 694   170 B1g   524 was B2G
4 B1g 945 916   698 B2g   218 was B1G
5 B2g 69i 67i   -283 B2u   216 was B1U
6 Eu 276i 268i   -854 Eu   586  
7 Eu 1325i 1285i   -1446 Eu   161  
The calculated vibrational frequencies were scaled by 0.9698

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.