CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-206.19	0.92	kJ mol^-1	1972Joh/Mal:879-891
Hfg(0K)		0.92	kJ mol^-1	1972Joh/Mal:879-891

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A_1g	554		1971Tsa/Cob:5247-5253					XeF₄ s-str
2	A_2u	291							XeF₄ umbrella
3	B_1g	524						was B2G	XeF₄ a-str
4	B_2g	218						was B1G	XeF₄ in-plane bend
5	B_2u	216						was B1U	XeF₄ oop bend
6	E_u	586							XeF₄ deg str
7	E_u	161							XeF₄ deg bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
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)
Xe1	0.0000	0.0000
F2	0.0000	1.9349
F3	1.9349	0.0000
F4	0.0000	-1.9349
F5	-1.9349	0.0000

	Xe1	F2	F3	F4	F5
Xe1		1.9349	1.9349	1.9349	1.9349
F2	1.9349		2.7363	3.8697	2.7363
F3	1.9349	2.7363		2.7363	3.8697
F4	1.9349	3.8697	2.7363		2.7363
F5	1.9349	2.7363	3.8697	2.7363

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A_1G	D_4h	True							D_4h	0	1

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 (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for XeF4 (Xenon tetrafluoride)

Experimental data for XeF₄ (Xenon tetrafluoride)