CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	-758.56	kJ mol^-1	webbook
Hfg(0K)		kJ mol^-1	webbook
Entropy (298.15K)	283.61	J K^-1 mol^-1	webbook

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	1269		webbook					SO₂ s-str
2	A₁	848		webbook					SF₂ s-stretch
3	A₁	544		webbook					SO₂ scissors
4	A₁	385		webbook					SF₂ scissors
5	A₂	388		webbook					SO₂ twist
6	B₁	885		webbook				B1 & B2 switched	SF₂ a-stretch
7	B₁	539		webbook				B1 & B2 switched	SO₂ wag
8	B₂	1502		webbook				B1 & B2 switched	SO₂ a-str
9	B₂	553		webbook				B1 & B2 switched	SF₂ wag

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rOS	1.405	0.005	1	2			1976Hellwege(II/7)
rFS	1.530	0.005	1	4			1976Hellwege(II/7)
aOSO	123.97	0.5	2	1	3		1976Hellwege(II/7)
aFSF	96.12	0.5	4	1	5		1976Hellwege(II/7)

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.1570
O2	0.0000	1.2404	0.8169
O3	0.0000	-1.2404	0.8169
F4	1.1381	0.0000	-0.8656
F5	-1.1381	0.0000	-0.8656

	S1	O2	O3	F4	F5
S1		1.4050	1.4050	1.5300	1.5300
O2	1.4050		2.4807	2.3800	2.3800
O3	1.4050	2.4807		2.3800	2.3800
F4	1.5300	2.3800	2.3800		2.2762
F5	1.5300	2.3800	2.3800	2.2762

	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
O2	S1	O3	123.970	O2	S1	F4	108.296
O2	S1	F5	108.296	O3	S1	F4	108.296
O3	S1	F5	108.296	F4	S1	F5	96.120

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				1.120	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1957Lid/Man:734	DR Lide Jr, DE Mann, RM Fristrom "Microwave Spectrum and Structure of Sulfuryl Fluoride" J. Chem. Phys. 26(4) 734, 1957	10.1063/1.1743394
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
O=S	2
F-S	2

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Experimental data for SO2F2 (Sulfuryl fluoride)

Experimental data for SO₂F₂ (Sulfuryl fluoride)