CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-354.80	2.10	kJ mol^-1	JANAF
Hfg(0K)	-348.56	2.10	kJ mol^-1	JANAF
Entropy (298.15K)	311.10	0.40	J K^-1 mol^-1	JANAF
Integrated Heat Capacity (0 to 298.15K)	16.03		kJ mol^-1	JANAF
Heat Capacity (298.15K)	77.08		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	1205		Shim
2	A₁	577		Shim
3	A₁	408		Shim
4	A₁	218		Shim
5	A₂	282		Shim
6	B₁	586		Shim
7	B₁	388		Shim
8	B₂	1434		Shim
9	B₂	362		Shim

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSO	1.443		1	2			1976Hellwege(II/7)
rSCl	2.076		1	4			1976Hellwege(II/7)
aClSCl	96.1		4	1	5		1976Hellwege(II/7)
aOSCl	106.3		2	1	4		1976Hellwege(II/7)
aOSO	130.35		2	1	3		1976Hellwege(II/7)	from symmetry

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.5680
O2	0.0000	1.3097	1.1739
O3	0.0000	-1.3097	1.1739
Cl4	1.5440	0.0000	-0.8197
Cl5	-1.5440	0.0000	-0.8197

	S1	O2	O3	Cl4	Cl5
S1		1.4430	1.4430	2.0760	2.0760
O2	1.4430		2.6193	2.8414	2.8414
O3	1.4430	2.6193		2.8414	2.8414
Cl4	2.0760	2.8414	2.8414		3.0880
Cl5	2.0760	2.8414	2.8414	3.0880

	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	130.350	O2	S1	Cl4	106.300
O2	S1	Cl5	106.300	O3	S1	Cl4	106.300
O3	S1	Cl5	106.300	Cl4	S1	Cl5	96.100

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				1.810	NSRDS-NBS10	DT	C_2v	1	2

squib	reference	DOI
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.
1992Mer/Dre:1153	I Merke, H Dreizler "Quadrupole Hyperfine Structure in the Rotational Spectra of Sulfuryl Chloride" Z. Naturforsch. 47a 1153-1156 (1992)	10.1515/zna-1992-1112
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.
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
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
O=S	2
S-Cl	2

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Experimental data for SO2Cl2 (Sulfuryl chloride)

Experimental data for SO₂Cl₂ (Sulfuryl chloride)