CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	50.00	8.00	kJ mol^-1	webbook
Hfg(0K)		8.00	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCS	1.610		1	3			1987Kuchitsu(II/15)
rCH	1.089		1	4			1987Kuchitsu(II/15)	C has =S
rCC	1.506		1	2			1987Kuchitsu(II/15)
rCH	1.090		2	5			1987Kuchitsu(II/15)	in plane H
rCH	1.098		2	6			1987Kuchitsu(II/15)	out of plane H
aCCS	125.28		2	1	3		1987Kuchitsu(II/15)
aHCC	119.4		2	1	4		1987Kuchitsu(II/15)	to single H
aHCC	111.2		1	2	5		1987Kuchitsu(II/15)	to in plane H
aHCC	110.12		1	2	6		1987Kuchitsu(II/15)	to out of plane H

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.6274	0.0000
C2	-1.5051	0.6806	0.0000
S3	0.8829	-0.7189	0.0000
H4	0.5678	1.5567	0.0000
H5	-1.9349	-0.3210	0.0000
H6	-1.8643	1.2092	0.8929
H7	-1.8643	1.2092	-0.8929

	C1	C2	S3	H4	H5	H6	H7
C1		1.5060	1.6100	1.0890	2.1549	2.1474	2.1474
C2	1.5060		2.7678	2.2504	1.0900	1.0980	1.0980
S3	1.6100	2.7678		2.2973	2.8457	3.4730	3.4730
H4	1.0890	2.2504	2.2973		3.1288	2.6140	2.6140
H5	2.1549	1.0900	2.8457	3.1288		1.7730	1.7730
H6	2.1474	1.0980	3.4730	2.6140	1.7730		1.7857
H7	2.1474	1.0980	3.4730	2.6140	1.7730	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.200	C1	C2	H6	110.120
C1	C2	H7	110.120	C2	C1	S3	125.280
C2	C1	H4	119.400	S3	C1	H4	115.320
H5	C2	H6	108.259	H5	C2	H7	108.259
H6	C2	H7	108.815

	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^'	C₁	True							C_s	2	3

squib	reference	DOI
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for CH3CHS (Thioacetaldehyde)

Experimental data for CH₃CHS (Thioacetaldehyde)