CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-141.70	2.00	kJ mol^-1	Gurvich
Hfg(0K)	-141.84	2.00	kJ mol^-1	Gurvich
Entropy (298.15K)	231.64		J K^-1 mol^-1	Gurvich
Integrated Heat Capacity (0 to 298.15K)	9.94		kJ mol^-1	Gurvich
Heat Capacity (298.15K)	41.55		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	Σ	2062		Shim	590.0		1969Dav/Orv:163		CO stretch
2	Σ	859		Shim	2.9		1969Dav/Orv:163		CS stretch
3	Π	520		Shim	8.0		1969Dav/Orv:163		bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCO	1.160		1	2			1966Herzberg
rCS	1.560		1	3			1966Herzberg
aOCS	180		2	1	3		1966Herzberg

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0000
O2	0.0000	0.0000	1.1600
S3	0.0000	0.0000	-1.5600

	C1	O2	S3
C1		1.1600	1.5600
O2	1.1600		2.7200
S3	1.5600	2.7200

	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	¹Σ	C_∞v	True			0.715	0.715	NISTtriatomic	MW μ₀	C_∞v	1	1

Vibrational Quantum numbers	Dip x	Dip y	Dip z	Dip total	Squib	Comment
0				0.715	1974Hel/Hel(II/6)	MW ±0.0002
010 l=1				0.704	1974Hel/Hel(II/6)	MB ±0.00006

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1969Dav/Orv:163	PR Davies, WJ Orville-Thomas "Infrared Band Intensities and Bond polaritites Part1. Bond Moment constants in CO2, OCS, CS2, CSe2, and SCSe" J. Mol. Struct. 4 (1969) 163	10.1016/0022-2860(69)80052-9
1974Hel/Hel(II/6)	Hellwege, KH and AM Hellwege (eds.). Landolt-Bornstein: Group II: Volume 6 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy Springer-Verlag. Berlin. 1974.	10.1007/b19951
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2004Ben/Sad:687	Z Benkova, AJ Sadlej "Electric Moments of carbon dichalcogenides" Molecular Physics, 10 April 2004, Vol 102 No 7 687-699	10.1080/00268970410001698919
Gurvich	Gurvich, L.V.; Veyts, I. V.; Alcock, C. B., Thermodynamic Properties of Individual Substances, Fouth Edition, Hemisphere Pub. Co., New York, 1989
NISTtriatomic	NIST Triatomic Spectral Database (http://www.physics.nist.gov/PhysRefData/MolSpec/Triatomic/index.html)	10.18434/T4DW2S
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
C=O	1
C=S	1

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Experimental data for OCS+ (Carbonyl sulfide cation)

Experimental data for OCS⁺ (Carbonyl sulfide cation)