CCCBDB listing of experimental data page 2

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Property	Value	units	Reference
Hfg(298.15K)	82.38	kJ mol^-1	TRC
Hfg(0K)	94.42	kJ mol^-1	TRC
Entropy (298.15K)	255.24	J K^-1 mol^-1	TRC
Integrated Heat Capacity (0 to 298.15K)	11.40	kJ mol^-1	TRC
Heat Capacity (298.15K)	53.32	J K^-1 mol^-1	TRC

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	3014		1986All/Ber:4211
2	A₁	1457		1986All/Ber:4211
5	A₁	627		1986All/Ber:4211
11	B₁	824		1986All/Ber:4211
12	B₂	3013		1986All/Ber:4211
14	B₂	1051		1986All/Ber:4211

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.484		2	3			1998Kuc
rCH	1.083		2	4			1998Kuc
rCS	1.815		1	2			1998Kuc
aHCH	115.8		4	2	5		1998Kuc
aCSC	48.27		2	1	3		1998Kuc
aCCS	65.865		1	2	3		1998Kuc	by symmetry
aHCC	117.926	0	2	3	6		1998Kuc	by symmetry

Atom	x (Å)	y (Å)	z (Å)
S1	0.0000	0.0000	0.8622
C2	0.0000	0.7421	-0.7942
C3	0.0000	-0.7421	-0.7942
H4	-0.9174	1.2493	-1.0661
H5	0.9174	1.2493	-1.0661
H6	0.9174	-1.2493	-1.0661
H7	-0.9174	-1.2493	-1.0661

	S1	C2	C3	H4	H5	H6	H7
S1		1.8150	1.8150	2.4740	2.4740	2.4740	2.4740
C2	1.8150		1.4843	1.0830	1.0830	2.2094	2.2094
C3	1.8150	1.4843		2.2094	2.2094	1.0830	1.0830
H4	2.4740	1.0830	2.2094		1.8349	3.1000	2.4987
H5	2.4740	1.0830	2.2094	1.8349		2.4987	3.1000
H6	2.4740	2.2094	1.0830	3.1000	2.4987		1.8349
H7	2.4740	2.2094	1.0830	2.4987	3.1000	1.8349

	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
S1	C2	C3	65.865	S1	C2	H4	114.876
S1	C2	H5	114.876	S1	C3	C2	65.865
S1	C3	H6	114.876	S1	C3	H7	114.876
C2	S1	C3	48.270	C2	C3	H6	117.926
C2	C3	H7	117.926	C3	C2	H4	117.926
C3	C2	H5	117.926	H4	C2	H5	115.800
H6	C3	H7	115.800

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				1.850	NSRDS-NBS10	MW	C_2v	1	2

squib	reference	DOI
1971Fly/Ben:225	WH Flygare, RC Benson "The molecular Zeeman effect in diamagnetic molecules and the determination of molecular magnetic moments (g values), magnetic susceptibilities, and molecular quadrupole moments" Mol. Phys. 1971, 20 (2), 225-250	10.1080/00268977100100221
1974Oki:Hir:111	K Okiye, C Hirose, DG Lister, J Sheridan "The rs-structure of ethylene sulphide" Chem. Phys. Lett. 24(1), 111, 1974	10.1016/0009-2614(74)80228-9
1986All/Ber:4211	WD Allen, JE Bertie, MV Falk, BA Hess Jr., GB Mast, DA Othen, LJ Schaad, HF Schaefer III "The experimental vibrational spectra, vibrational assignment, and normal coordinate analysis of thiirane-h4 and -d4 and cis- and trans-1m2- thirene and isotopically substituted derivatives" J. Chem. Phys. 84(8), 4211, 1986	10.1063/1.450043
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
1998Kuc	K Kuchitsu(ed) "Structure of Free Polyatomic Molecules - Basic Data" Springer, Berlin, 1998	10.1007/978-3-642-45748-7
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
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	4
C-C	1
C-S	2

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Experimental data for C2H4S (Thiirane)

Experimental data for C₂H₄S (Thiirane)