CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-760.00	20.00	kJ mol^-1	Gurvich
Hfg(0K)	-753.00	20.00	kJ mol^-1	Gurvich
Entropy (298.15K)	296.70		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	15.38		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	76.67		J K^-1 mol^-1	Gurvich

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	A₁	892		2003Raf/Smi:1095					SF₂ eq s-str
2	A₁	558		2003Raf/Smi:1095					SF₂ ax s-str
3	A₁	532		2003Raf/Smi:1095					SF₂ eq bend
4	A₁	228		2003Raf/Smi:1095					SF₂ ax bend
5	A₂	412		1987Moh/Sub:576					SF₂ twist
6	B₁	865		2003Raf/Smi:1095				B1 B2 switched	SF₂ eq a-str
7	B₁	353		2003Raf/Smi:1095				B1 B2 switched	SF₂ ax oop bend
8	B₂	730		2003Raf/Smi:1095				B1 B2 switched	SF₂ ax a-str
9	B₂	475		2003Raf/Smi:1095				B1 B2 switched	SF₂ wag

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSF	1.646	0.003	1	2			1962Tol/Gwi:1119	axial
rSF	1.545	0.003	1	4			1962Tol/Gwi:1119	equatorial
aFSF	173.07	0.5	2	1	3		1962Tol/Gwi:1119	axial
aFSF	101.55	0.5	4	1	5		1962Tol/Gwi:1119	equatorial
aFSF	87.81	0.5	2	1	4		1962Tol/Gwi:1119	by symmetry, axial to equatorial

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.3726
F2	0.0000	1.6430	0.2731
F3	0.0000	-1.6430	0.2731
F4	1.1969	0.0000	-0.6044
F5	-1.1969	0.0000	-0.6044

	S1	F2	F3	F4	F5
S1		1.6460	1.6460	1.5450	1.5450
F2	1.6460		3.2860	2.2140	2.2140
F3	1.6460	3.2860		2.2140	2.2140
F4	1.5450	2.2140	2.2140		2.3937
F5	1.5450	2.2140	2.2140	2.3937

	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	S1	F3	173.070	F2	S1	F4	87.810
F2	S1	F5	87.810	F3	S1	F4	87.810
F3	S1	F5	87.810	F4	S1	F5	101.550

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	¹A₁	C_2v	True			0.632	0.632	1962Tol/Gwi:1119	MW +-0.003 D μ₀	C_2v	1	2

squib	reference	DOI
1962Tol/Gwi:1119	WM Tolles, WD Gwinn, "Sturcture and Dipole moment for SF4" J. Chem. Phys. 36(5), 1119, 1962	10.1063/1.1732702
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1987Moh/Sub:576	S Mohan, K Subramanian, F Payami "Laser Raman SPectroscopic Investigation of SF4 molecule" J. Indian Chem. Soc. 64, 576-577, 1987
2003Raf/Smi:1095	KD Raffael, DM Smith, DA Newnham "High Resolution Fourier-transform infrared spectroscopy of the nu1 and nu8 fundamental bands of sulphur tetrafluoride (SF4)" Mol. Phys. 2003, 101(8), 1095-1104	10.1080/0026897031000068497
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for SF4 (Sulfur tetrafluoride)

Experimental data for SF₄ (Sulfur tetrafluoride)