CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	144.70	4.00	kJ mol^-1	Gurvich
Hfg(0K)	146.00	4.00	kJ mol^-1	Gurvich
Entropy (298.15K)	276.29		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	11.97		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	48.96		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	581		webbook
2	A₁	281		webbook
3	B₂	680		webbook

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSS	1.917	0.001	1	2			2004McC/Tho:4096
aSSS	117.36	0.06	2	1	3		2004McC/Tho:4096

Atom	y (Å)	z (Å)
S1	0.0000	0.6643
S2	1.6377	-0.3322
S3	-1.6377	-0.3322

	S1	S2	S3
S1		1.9170	1.9170
S2	1.9170		3.2753
S3	1.9170	3.2753

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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							C_2v	1	2
1	2	¹A₁^'	D_3h

squib	reference	DOI
1968Ber/Lif:4346	J Berkowitz, C Lifshitz "Photoionization of High-Temperature Vapors. II. Sulfur Molecular Species" J. Chem. Phys. 48, 4346, 1968	10.1063/1.1667997
2002Rie/Tsc:231	JC Rienstra-Kiracofe, GS Tschumper, HF Schaefer III, S Nandi, GB Ellison "Atomic and Molecular Electron Affinities: Photoelectron Experiments and Theoretical Computations" Chemical Reviews 2002, 102, 231-282	10.1021/cr990044u
2004McC/Tho:4096	MC McCarthy, S Thorwirth, CA Gottlieb, P Thaddeus "The Rotational Spectrum and Geometrical Structure of Thiozone, S3" J. Am. Chem. Soc. 2004, 126, 4096-4097	10.1021/ja049645f
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 S3 (Sulfur trimer)

Experimental data for S₃ (Sulfur trimer)