CCCBDB listing of experimental data page 2

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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'	1251		Shim					SO stretch
2	A'	492		Shim					SCl₂ s-stretch
3	A'	344		Shim					SCl₂ wag
4	A'	194		Shim					SCl₂ scissors
5	A"	455		Shim					SCl₂ a-stretch
6	A"	284		Shim					SCl₂ rock

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rSO	1.443	0.006	1	2			1976Hellwege(II/7)	ED, ra
rSCl	2.076	0.006	1	3			1976Hellwege(II/7)
aClSCl	96.1	0.7	3	1	4		1976Hellwege(II/7)
aOSCl	106.3	0.6	2	1	3		1976Hellwege(II/7)

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.7520	0.0000
O2	1.4168	1.0255	0.0000
Cl3	-0.3334	-0.5952	1.5440
Cl4	-0.3334	-0.5952	-1.5440

	S1	O2	Cl3	Cl4
S1		1.4430	2.0760	2.0760
O2	1.4430		2.8414	2.8414
Cl3	2.0760	2.8414		3.0880
Cl4	2.0760	2.8414	3.0880

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
O2	S1	Cl3	106.300		O2	S1	Cl4	106.300
Cl3	S1	Cl4	96.100

	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^'	C_s	True				1.450	NSRDS-NBS10	DT	C_s	2	3

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.
1994Mul/Ger:3473	HSP Muller, MCL Gerry "MICROWAVE SPECTROSCOPIC INVESTIGATION OF THIONYL CHLORIDE, SOCL2 - HYPERFINE CONSTANTS AND HARMONIC FORCE-FIELD" J. Chem. Soc. Farady trans. 90(23) 3473-3481, 1994	10.1039/ft9949003473
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	1
S-Cl	2

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Experimental data for SOCl2 (thionyl chloride)

Experimental data for SOCl₂ (thionyl chloride)