National Institute of Standards and Technology

Computational Chemistry Comparison and Benchmark DataBase
Release 22	May 2022
NIST Standard Reference Database 101

I	Introduction
II	Experimental data
III	Calculated data
IV	Data comparisons
V	Cost comparisons
VI	Input and output files
VII	Tutorials and Units
VIII	Links to other sites
IX	Feedback
X	Older CCCBDB versions
XII	Geometries
XIII	Vibrations
XIV	Reaction data
XV	Entropy data
XVI	Bibliographic data
XVII	Ion data
XVIII	Bad calculations
XIX	Index of properties
XX	H-bond dimers
XXI	Oddities

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II.B.3. (XII.A.3.)

List of experimental bond lengths for bond type rCS

Bond lengths in Å.
Click on an entry for more experimental geometry data.

bond type	Species	Name	Length	Comment
rC#S	HCS+	Thioformyl cation	1.478
rC#S	CS	carbon monosulfide	1.535	re
rC=S	SCSe	Carbon sulfide selenide	1.553	rs
rC=S	CH2CS	Thioketene	1.554
rC=S	CS2	Carbon disulfide	1.554
rC=S	OCS	Carbonyl sulfide	1.560
rC=S	HNCS	Isothiocyanic acid	1.567
rC=S	CH3CHS	Thioacetaldehyde	1.610
rC=S	H2CS	Thioformaldehyde	1.611	rs values
rC=S	CHSNH2	thioformamide	1.626
rC=S	CH3CSNH2	Ethanethioamide	1.647	rg
rCS	C5H6S	Thiophene, 3-methyl-	1.714	!assumed
rCS	C4H4S	Thiophene	1.714
rCS	C2H2N2S	1,3,4-Thiadiazole	1.720
rCS	C2H6O2S	Dimethyl sulfone	1.777	r0
rCS	CH3S	thiomethoxy	1.791
rCS	CH3SOCH3	Dimethyl sulfoxide	1.799
rCS	C3H6S3	1,3,5-Trithiane	1.801
rCS	CH3SCH3	Dimethyl sulfide	1.802
rCS	CH3SCH2CH3	Ethane, (methylthio)-	1.804	from end C
rCS	CH3SCH2CH3	Ethane, (methylthio)-	1.804	to ethyl side
rCS	CH3SSCH3	Disulfide, dimethyl	1.810
rCS	C5H10S	2H-Thiopyran, tetrahydro-	1.811
rCS	C2H4S	Thiirane	1.815
rCS	C4H6S	Thiophene, 2,5-dihydro-	1.816
rCS	CH3SH	Methanethiol	1.818
rCS	CH2SHCH2SH	1,2-Ethanedithiol	1.819
rCS	CH3CH2SH	ethanethiol	1.820
rCS	C3H7SH	1-Propanethiol	1.820
rCS	CH3SSH	Hydrogen methyl disulfide	1.823
rCS	C4H8S	Thiophene, tetrahydro-	1.835
rCS	C3H6S	Thietane	1.847
rCS	CH3CHSHCH3	2-Propanethiol	1.849
Average			1.724	±0.117
Min			1.478
Max			1.849