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: CID/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CID/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.628	0.679	-0.006
S2	-0.472	-0.699	0.015
S3	1.338	0.241	-0.087
H4	1.540	0.446	1.214
H5	-1.484	1.285	-0.889
H6	-2.620	0.241	-0.028
H7	-1.525	1.285	0.884

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.7988	2.9991	3.4029	1.0809	1.0841	1.0812
S2	1.7988		2.0419	2.6069	2.4039	2.3455	2.4083
S3	2.9991	2.0419		1.3322	3.1137	3.9582	3.1982
H4	3.4029	2.6069	1.3322		3.7777	4.3463	3.1953
H5	1.0809	2.4039	3.1137	3.7777		1.7665	1.7731
H6	1.0841	2.3455	3.9582	4.3463	1.7665		1.7656
H7	1.0812	2.4083	3.1982	3.1953	1.7731	1.7656

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	102.496		S2	C1	H5	110.700
S2	C1	H6	106.237		S2	C1	H7	111.020
S2	S3	H4	99.010		H5	C1	H6	109.357
H5	C1	H7	110.181		H6	C1	H7	109.250