CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-16.74	4.00	kJ mol^-1	JANAF
Hfg(0K)	-15.20	4.00	kJ mol^-1	JANAF
Entropy (298.15K)	327.19	0.40	J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	16.48		kJ mol^-1	JANAF
Heat Capacity (298.15K)	72.77		J K^-1 mol^-1	JANAF
Barrier to Internal Rotation	49.8		kJ mol^-1

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	546		1975Fra/Har:161
2	A	466		1975Fra/Har:161
3	A	202		1975Fra/Har:161
4	A	95		1975Fra/Har:161
5	B	461		1975Fra/Har:161
6	B	244		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSS	1.931	0.005	1	2			JANAF
rSCl	2.057	0.002	1	3			JANAF
aSSCl	108.2	0.3	1	2	4		JANAF
dClSSCl	84.8	1.3	3	1	2	4	JANAF

Atom	x (Å)	y (Å)	z (Å)
S1	0.6120	0.7468	0.7434
S2	-0.6120	-0.7468	0.7434
Cl3	0.0000	2.0789	-0.6996
Cl4	0.0000	-2.0789	-0.6996

	S1	S2	Cl3	Cl4
S1		1.9310	2.0570	3.2313
S2	1.9310		3.2313	2.0570
Cl3	2.0570	3.2313		4.1578
Cl4	3.2313	2.0570	4.1578

	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	¹A	C₂	True			1.600	1.600	1940Smy/Lew:1219		C₂	1	3

squib	reference	DOI
1940Smy/Lew:1219	CP Smyth, GL Lewis, AJ Grossman, FB Jennings III "The Dipole Moments and Structures of Certain Compounds of Sulfur, Selenium and Phosphorus" J. Am. Chem. Soc. 1940, 62, 5, 1219-1223	10.1021/ja01862a067
1975Fra/Har:161	SG Frankiss, DJ Harrison "Vapour State Raman spectra and thermodynamic properties of sulphur dichloride and disulphur dichloride" Spectrochimica Acta 31A, 161, 1975	10.1016/0584-8539(75)80227-3
1979Mar/Bro:399	CJ Marsden, RD Brown, PD Godfrey "Microwave spectrum and Molecular Structure of Disulphur Dichloride, S2Cl2" J. Chem. Soc. Chem. Comm. 1979, 399	10.1039/c39790000399
JANAF	Chase, M.W., Jr.; Davies, C.A.; Downey, J.R., Jr.; Frurip, D.J.; McDonald, R.A.; Syverud, A.N., JANAF Thermochemical Tables (Third Edition), J. Phys. Chem. Ref. Data,Suppl. 1, 1985, 14, 1.
Shim	Shimanouchi, T. , Tables of Molecular Vibrational Frequencies, Consolidated Volu	10.6028/NBS.NSRDS.39
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
S-S	1
S-Cl	2

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Experimental data for ClSSCl (Disulfur dichloride)