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: QCISD(T)/daug-cc-pVTZ

States and conformations

Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.633	0.701	-0.006
S2	-0.485	-0.713	0.014
S3	1.352	0.243	-0.087
H4	1.541	0.436	1.233
H5	-1.467	1.306	-0.896
H6	-2.639	0.274	-0.031
H7	-1.512	1.302	0.895

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.8217	3.0214	3.4179	1.0892	1.0925	1.0895
S2	1.8217		2.0740	2.6294	2.4230	2.3694	2.4277
S3	3.0214	2.0740		1.3474	3.1197	3.9913	3.2079
H4	3.4179	2.6294	1.3474		3.7868	4.3698	3.1919
H5	1.0892	2.4230	3.1197	3.7868		1.7848	1.7911
H6	1.0925	2.3694	3.9913	4.3698	1.7848		1.7842
H7	1.0895	2.4277	3.2079	3.1919	1.7911	1.7842

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	101.517		S2	C1	H5	110.131
S2	C1	H6	106.070		S2	C1	H7	110.466
S2	S3	H4	98.196		H5	C1	H6	109.781
H5	C1	H7	110.591		H6	C1	H7	109.702