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.4. (XII.A.4.)

List of experimental bond angles of type aHCS

Bond angles in degrees.
Click on an entry for more experimental geometry data.

Bond type	Species	Name	Angle	Comment
aHCS	CH3CH2SH	ethanethiol	104.88
aHCS	CH3SSH	Hydrogen methyl disulfide	106.60
aHCS	CH3SCH2CH3	Ethane, (methylthio)-	106.70	to methyl side, H in plane
aHCS	CH2SHCH2SH	1,2-Ethanedithiol	107.00
aHCS	C3H6S3	1,3,5-Trithiane	107.50	H axial
aHCS	CH3SOCH3	Dimethyl sulfoxide	108.20
aHCS	CH3SOCH3	Dimethyl sulfoxide	108.30
aHCS	CH3SCH2CH3	Ethane, (methylthio)-	108.80	to ethyl side
aHCS	CH3SSCH3	Disulfide, dimethyl	108.90
aHCS	CH3CH2SH	ethanethiol	109.27
aHCS	C3H7SH	1-Propanethiol	109.40	H in CCCS plane
aHCS	C3H7SH	1-Propanethiol	109.40	H out of CCCS plane
aHCS	CH3CH2SH	ethanethiol	109.40
aHCS	CH3SOCH3	Dimethyl sulfoxide	109.60
aHCS	CH3S	thiomethoxy	110.00
aHCS	CH3SSH	Hydrogen methyl disulfide	110.10
aHCS	CH3SCH2CH3	Ethane, (methylthio)-	110.80	to methyl side, H out of plane
aHCS	C3H6S3	1,3,5-Trithiane	112.80	equitorial H
aHCS	C5H6S	Thiophene, 3-methyl-	119.85	!assumed
aHCS	C4H4S	Thiophene	119.90
aHC=S	H2CS	Thioformaldehyde	121.74	by symmetry
aHCS	C2H2N2S	1,3,4-Thiadiazole	122.49
aHC=S	HCS+	Thioformyl cation	180.00
Average			113.98	±15.24
Min			104.88
Max			180.00