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(T)=FULL/cc-pVDZ

States and conformations

Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.635	0.713	-0.006
S2	-0.498	-0.722	0.014
S3	1.366	0.243	-0.087
H4	1.549	0.431	1.244
H5	-1.474	1.325	-0.908
H6	-2.657	0.295	-0.022
H7	-1.507	1.330	0.899

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.8308	3.0386	3.4315	1.1022	1.1051	1.1030
S2	1.8308		2.1017	2.6518	2.4482	2.3873	2.4526
S3	3.0386	2.1017		1.3570	3.1483	4.0246	3.2269
H4	3.4315	2.6518	1.3570		3.8169	4.3947	3.2041
H5	1.1022	2.4482	3.1483	3.8169		1.8021	1.8078
H6	1.1051	2.3873	4.0246	4.3947	1.8021		1.8012
H7	1.1030	2.4526	3.2269	3.2041	1.8078	1.8012

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	100.967		S2	C1	H5	110.706
S2	C1	H6	106.154		S2	C1	H7	110.994
S2	S3	H4	97.791		H5	C1	H6	109.452
H5	C1	H7	110.128		H6	C1	H7	109.313