Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH₃SSH (Hydrogen methyl disulfide)

using model chemistry: MP4=FULL/daug-cc-pVTZ

States and conformations

Geometric Data calculated at MP4=FULL/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.621	0.699	-0.005
S2	-0.482	-0.712	0.014
S3	1.343	0.243	-0.087
H4	1.532	0.436	1.229
H5	-1.452	1.304	-0.892
H6	-2.626	0.279	-0.034
H7	-1.502	1.298	0.893

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.8134	3.0002	3.3964	1.0862	1.0897	1.0865
S2	1.8134		2.0622	2.6172	2.4134	2.3623	2.4189
S3	3.0002	2.0622		1.3433	3.0963	3.9697	3.1887
H4	3.3964	2.6172	1.3433		3.7625	4.3487	3.1718
H5	1.0862	2.4134	3.0963	3.7625		1.7787	1.7859
H6	1.0897	2.3623	3.9697	4.3487	1.7787		1.7785
H7	1.0865	2.4189	3.1887	3.1718	1.7859	1.7785

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	101.258		S2	C1	H5	110.134
S2	C1	H6	106.228		S2	C1	H7	110.538
S2	S3	H4	98.227		H5	C1	H6	109.656
H5	C1	H7	110.567		H6	C1	H7	109.623