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Experimental data for XeF4 (Xenon tetrafluoride)

22 02 02 11 45
InChI=1S/F4Xe/c1-5(2,3)4 F[Xe](F)(F)F
State Conformation
1A1G D4H
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -206.19 0.92 kJ mol-1 1972Joh/Mal:879-891
Hfg(0K) enthalpy of formation   0.92 kJ mol-1 1972Joh/Mal:879-891
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
1 A1g 554   1971Tsa/Cob:5247-5253       XeF4 s-str
2 A2u 291           XeF4 umbrella
3 B1g 524           was B2G XeF4 a-str
4 B2g 218           was B1G XeF4 in-plane bend
5 B2u 216           was B1U XeF4 oop bend
6 Eu 586           XeF4 deg str
7 Eu 161           XeF4 deg bend

vibrational zero-point energy: 1648.6 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for XeF4 (Xenon tetrafluoride).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for XeF4 (Xenon tetrafluoride).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of Xenon tetrafluoride

Point Group D4h

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
rFXe 1.935 0.000 1 2 1996Bur/Ma:4945-4953 r0
aFXeF 90 2 1 3 by symmetry
aFXeF 180 2 1 4 by symmetry

Atom x (Å) y (Å) z (Å)
Xe1 0.0000 0.0000 0.0000
F2 0.0000 1.9349 0.0000
F3 1.9349 0.0000 0.0000
F4 0.0000 -1.9349 0.0000
F5 -1.9349 0.0000 0.0000

Atom - Atom Distances bond lengths
Distances in Å
  Xe1 F2 F3 F4 F5
Xe1   1.93491.93491.93491.9349
F2 1.9349   2.73633.86972.7363
F3 1.93492.7363   2.73633.8697
F4 1.93493.86972.7363   2.7363
F5 1.93492.73633.86972.7363  

Calculated geometries for XeF4 (Xenon tetrafluoride).

Experimental Bond Angles (degrees) from cartesians bond angles

atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
F2 Xe1 F3 90.000 F2 Xe1 F4 180.000
F2 Xe1 F5 90.000 F3 Xe1 F4 90.000
F3 Xe1 F5 180.000 F4 Xe1 F5 90.000

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
F-Xe 4

Atom 1 Atom 2
Xe1 F2
Xe1 F3
Xe1 F4
Xe1 F5
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
12.700 0.100     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A1G D4h True           D4h 0 1
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for XeF4 (Xenon tetrafluoride).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A1G D4h True       D4h 0 1

Calculated electric quadrupole moments for XeF4 (Xenon tetrafluoride).

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squib reference DOI
1971Tsa/Cob:5247-5253 P Tsao, CC Cobb, HH Classen "Raman Spectra for XeF2 , XeF4 , and XeOF4 Vapors, and Force Constant Ca1culations" J. Chem. Phys. 54, 5247 (1971) 10.1063/1.1674821
1972Joh/Mal:879-891 GK Johnson, JG Malm, WN Hubbard "The enthalpies of formation of XeF6(c), XeF4(c), XeF2(c), and PF3(g)" J. Chem. Thermo. 4 1976, 879-891 10.1016/0021-9614(72)90010-9
1996Bur/Ma:4945-4953 H Burger, S Ma, J Breidung, W Thiel "Ab initio calculations and high resolution infrared investigation on XeF4" J. Chem. Phys. 104, 4945 (1996) 10.1063/1.471266
webbook NIST Chemistry Webbook ( 10.18434/T4D303

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