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: MP2=FULL/aug-cc-pVQZ

States and conformations

Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.615	0.686	-0.006
S2	-0.472	-0.704	0.015
S3	1.331	0.242	-0.087
H4	1.524	0.443	1.222
H5	-1.451	1.295	-0.886
H6	-2.613	0.258	-0.040
H7	-1.509	1.283	0.892

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.7995	2.9802	3.3793	1.0830	1.0863	1.0833
S2	1.7995		2.0380	2.5991	2.4009	2.3477	2.4064
S3	2.9802	2.0380		1.3379	3.0799	3.9440	3.1786
H4	3.3793	2.5991	1.3379		3.7443	4.3290	3.1641
H5	1.0830	2.4009	3.0799	3.7443		1.7724	1.7789
H6	1.0863	2.3477	3.9440	4.3290	1.7724		1.7716
H7	1.0833	2.4064	3.1786	3.1641	1.7789	1.7716

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	101.721		S2	C1	H5	110.317
S2	C1	H6	106.240		S2	C1	H7	110.720
S2	S3	H4	98.560		H5	C1	H6	109.582
H5	C1	H7	110.403		H6	C1	H7	109.488