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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© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

I.B.1.d.2.

Bonds types in CCCBDB

All species with C-S bond.

Species	Name	List all bonds	Experimental data
CH3S	thiomethoxy	List all bonds	Experimental data
CH3SH	Methanethiol	List all bonds	Experimental data
CH3SH+	Methanethiol cation	List all bonds	Experimental data
CH3SH2+	protonated methylsulfide	List all bonds	Experimental data
SCN	thiocyanato radical	List all bonds	Experimental data
SCN-	thiocyanide anion	List all bonds	Experimental data
HSCN	thiocyanic acid	List all bonds	Experimental data
NHCHSH	Methanimidothioic acid	List all bonds	Experimental data
C2H4S	Thiirane	List all bonds	Experimental data
CH2CHSH	Ethenethiol	List all bonds	Experimental data
CH3SSH	Hydrogen methyl disulfide	List all bonds	Experimental data
HSCH2SH	Methanedithiol	List all bonds	Experimental data
CH3CH2SH	ethanethiol	List all bonds	Experimental data
CH3SCH3	Dimethyl sulfide	List all bonds	Experimental data
CH3SCH3+	dimethyl sulfide cation	List all bonds	Experimental data
H2CS3	thiocarbonic acid	List all bonds	Experimental data
C3H6S	Thietane	List all bonds	Experimental data
C3H6S	Thiirane, methyl-	List all bonds	Experimental data
CH3SOCH3	Dimethyl sulfoxide	List all bonds	Experimental data
CH2SHCH2SH	1,2-Ethanedithiol	List all bonds	Experimental data
CH3SSCH3	Disulfide, dimethyl	List all bonds	Experimental data
C3H7SH	1-Propanethiol	List all bonds	Experimental data
CH3CHSHCH3	2-Propanethiol	List all bonds	Experimental data
CH3SCH2CH3	Ethane, (methylthio)-	List all bonds	Experimental data
C2H2N2S	1,3,4-Thiadiazole	List all bonds	Experimental data
C3H3NS	Thiazole	List all bonds	Experimental data
C4H4S	Thiophene	List all bonds	Experimental data
CH3SO2NH2	methanesulfonamide	List all bonds	Experimental data
C4H6S	Thiophene, 2,3-dihydro-	List all bonds	Experimental data
C4H6S	Thiophene, 2,5-dihydro-	List all bonds	Experimental data
CH2CHSCHCH2	Divinyl sulfide	List all bonds	Experimental data
C2H6O2S	Dimethyl sulfone	List all bonds	Experimental data
CH3SSSCH3	dimethyl trisulfide	List all bonds	Experimental data
C4H8S	Thiophene, tetrahydro-	List all bonds	Experimental data
C3H8S2	1,3-Propanedithiol	List all bonds	Experimental data
C(CH3)3SH	2-Propanethiol, 2-methyl-	List all bonds	Experimental data
C2H5SC2H5	Diethyl sulfide	List all bonds	Experimental data
C4H9SH	1-Butanethiol	List all bonds	Experimental data
CH2(SH)CH(CH3)CH3	1-Propanethiol, 2-methyl-	List all bonds	Experimental data
CH3C(SCH3)HCH3	Propane, 2-(methylthio)-	List all bonds	Experimental data
CH3CH(SH)CH2CH3	2-Butanethiol	List all bonds	Experimental data
C3H4O2S	2H-Thiete-1,1-dioxide	List all bonds	Experimental data
C3H4S3	1,3-Dithiolane-2-thione	List all bonds	Experimental data
C4H5NS	4-Methylthiazole	List all bonds	Experimental data
C5H6S	Thiophene, 2-methyl-	List all bonds	Experimental data
C5H6S	Thiophene, 3-methyl-	List all bonds	Experimental data
C4H6OS	2,3-dihydrothiophene-2-ol	List all bonds	Experimental data
C4H6OS	2,5-dihydrothiophene-3-ol	List all bonds	Experimental data
C4H6OS	4,5-dihydrothiophene-2-ol	List all bonds	Experimental data
C4H6OS	4,5-dihydrothiophene-3-ol	List all bonds	Experimental data
C4H6OS	Dihydro-2-(3H)-thiophenone	List all bonds	Experimental data
C4H6OS	Dihydro-3-(2H)-thiophenone	List all bonds	Experimental data
C4H6OS	Vinyl sulfoxide	List all bonds	Experimental data
C3H6S3	1,3,5-Trithiane	List all bonds	Experimental data
C3H6S3	Carbonotrithioic acid, dimethyl ester	List all bonds	Experimental data
C4H8OS	s-Ethyl thioacetate	List all bonds	Experimental data
C3H8O2S	(Methylsulfonyl)ethane	List all bonds	Experimental data
C5H10S	2H-Thiopyran, tetrahydro-	List all bonds	Experimental data
C5H10S	3-Ethylthio-1-propene	List all bonds	Experimental data
C5H10S	Cyclopentanethiol	List all bonds	Experimental data
C5H10S	Thiophene, tetrahydro-2-methyl-	List all bonds	Experimental data
C5H10S	Thiophene, tetrahydro-3-methyl-	List all bonds	Experimental data
C4H10OS	Diethyl sulfoxide	List all bonds	Experimental data
C4H10S2	1,4-Butanedithiol	List all bonds	Experimental data
C5H12S	1-Butanethiol, 2-methyl-	List all bonds	Experimental data
C5H12S	1-Butanethiol, 3-methyl-	List all bonds	Experimental data
C5H12S	1-Pentanethiol	List all bonds	Experimental data
C5H12S	1-Propanethiol, 2,2-dimethyl-	List all bonds	Experimental data
C5H12S	2-Butanethiol, 2-methyl-	List all bonds	Experimental data
C5H12S	2-Butanethiol, 3-methyl-	List all bonds	Experimental data
C5H12S	Butane, 1-(methylthio)-	List all bonds	Experimental data
C5H12S	Ethyl propyl sulfide	List all bonds	Experimental data
C5H12S	Propane, 2-(ethylthio)-	List all bonds	Experimental data
C5H12S	Propane, 2-methyl-2-(methylthio)-	List all bonds	Experimental data
C6H5SH	Benzenethiol	List all bonds	Experimental data
C4H8O2S	Sulfolane	List all bonds	Experimental data
SF5CF3	Sulfur, pentafluoro(trifluoromethyl)-	List all bonds	Experimental data