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)=FULL/aug-cc-pVTZ

States and conformations

Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.622	0.699	-0.005
S2	-0.483	-0.711	0.014
S3	1.345	0.242	-0.087
H4	1.537	0.430	1.229
H5	-1.454	1.302	-0.892
H6	-2.627	0.278	-0.032
H7	-1.501	1.298	0.893

Atom - Atom Distances (Å)

	C1	S2	S3	H4	H5	H6	H7
C1		1.8130	3.0032	3.4025	1.0863	1.0899	1.0867
S2	1.8130		2.0643	2.6195	2.4124	2.3616	2.4184
S3	3.0032	2.0643		1.3432	3.0993	3.9725	3.1900
H4	3.4025	2.6195	1.3432		3.7694	4.3538	3.1778
H5	1.0863	2.4124	3.0993	3.7694		1.7792	1.7864
H6	1.0899	2.3616	3.9725	4.3538	1.7792		1.7794
H7	1.0867	2.4184	3.1900	3.1778	1.7864	1.7794

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	S3	101.329		S2	C1	H5	110.080
S2	C1	H6	106.190		S2	C1	H7	110.511
S2	S3	H4	98.253		H5	C1	H6	109.690
H5	C1	H7	110.597		H6	C1	H7	109.675