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: CCSD=FULL/aug-cc-pVTZ

States and conformations

Geometric Data calculated at CCSD=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.621	0.695	-0.005
S2	-0.481	-0.709	0.014
S3	1.342	0.242	-0.087
H4	1.537	0.425	1.226
H5	-1.454	1.301	-0.888
H6	-2.623	0.274	-0.034
H7	-1.504	1.293	0.892

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.8080	2.9977	3.3997	1.0841	1.0876	1.0845
S2	1.8080		2.0583	2.6131	2.4077	2.3577	2.4138
S3	2.9977	2.0583		1.3393	3.0944	3.9654	3.1876
H4	3.3997	2.6131	1.3393		3.7652	4.3496	3.1802
H5	1.0841	2.4077	3.0944	3.7652		1.7751	1.7806
H6	1.0876	2.3577	3.9654	4.3496	1.7751		1.7743
H7	1.0845	2.4138	3.1876	3.1802	1.7806	1.7743

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	101.477		S2	C1	H5	110.191
S2	C1	H6	106.348		S2	C1	H7	110.630
S2	S3	H4	98.318		H5	C1	H6	109.647
H5	C1	H7	110.391		H6	C1	H7	109.549