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	hartrees
Energy at 0K	-836.962077
Energy at 298.15K
HF Energy	-836.962077
Nuclear repulsion energy	140.870806

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.777
S2	0.000	1.556	-0.180
S3	0.000	-1.556	-0.180
H4	0.883	-0.056	1.416
H5	-0.883	0.056	1.416
H6	1.128	1.305	-0.871
H7	-1.128	-1.305	-0.871

	C1	S2	S3	H4	H5	H6	H7
C1		1.8267	1.8267	1.0912	1.0912	2.3852	2.3852
S2	1.8267		3.1127	2.4340	2.3613	1.3466	3.1519
S3	1.8267	3.1127		2.3613	2.4340	3.1519	1.3466
H4	1.0912	2.4340	2.3613		1.7688	2.6726	3.2910
H5	1.0912	2.3613	2.4340	1.7688		3.2910	2.6726
H6	2.3852	1.3466	3.1519	2.6726	3.2910		3.4485
H7	2.3852	3.1519	1.3466	3.2910	2.6726	3.4485

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.292	C1	S3	H7	96.292
S2	C1	S3	116.863	S2	C1	H4	110.514
S2	C1	H5	105.242	S3	C1	H4	105.242
S3	C1	H5	110.514	H4	C1	H5	108.285

Number	Element	Mulliken
1	C	-0.781
2	S	0.097
3	S	0.097
4	H	0.300
5	H	0.300
6	H	-0.006
7	H	-0.006

All results from a given calculation for HSCH₂SH (Methanedithiol)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	116.714
(<r²>)^1/2	10.803

All results from a given calculation for HSCH2SH (Methanedithiol)

using model chemistry: B97D3/aug-cc-pVQZ

States and conformations

All results from a given calculation for HSCH₂SH (Methanedithiol)