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	hartrees
Energy at 0K	-876.237036
Energy at 298.15K
Nuclear repulsion energy	200.464201

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.762	0.000
C2	0.000	-0.762	0.000
S3	1.755	-1.355	0.000
S4	-1.755	1.355	0.000
H5	1.462	-2.681	0.000
H6	-1.462	2.681	0.000
H7	-0.512	-1.147	0.895
H8	-0.512	-1.147	-0.895
H9	0.512	1.147	0.895
H10	0.512	1.147	-0.895

	C1	C2	S3	S4	H5	H6	H7	H8	H9	H10
C1		1.5248	2.7503	1.8523	3.7413	2.4126	2.1696	2.1696	1.1004	1.1004
C2	1.5248		1.8523	2.7503	2.4126	3.7413	1.1004	1.1004	2.1696	2.1696
S3	2.7503	1.8523		4.4345	1.3580	5.1618	2.4460	2.4460	2.9335	2.9335
S4	1.8523	2.7503	4.4345		5.1618	1.3580	2.9335	2.9335	2.4460	2.4460
H5	3.7413	2.4126	1.3580	5.1618		6.1083	2.6560	2.6560	4.0444	4.0444
H6	2.4126	3.7413	5.1618	1.3580	6.1083		4.0444	4.0444	2.6560	2.6560
H7	2.1696	1.1004	2.4460	2.9335	2.6560	4.0444		1.7905	2.5111	3.0840
H8	2.1696	1.1004	2.4460	2.9335	2.6560	4.0444	1.7905		3.0840	2.5111
H9	1.1004	2.1696	2.9335	2.4460	4.0444	2.6560	2.5111	3.0840		1.7905
H10	1.1004	2.1696	2.9335	2.4460	4.0444	2.6560	3.0840	2.5111	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S3	108.663	C1	C2	H7	110.430
C1	C2	H8	110.430	C1	S4	H6	96.224
C2	C1	S4	108.663	C2	C1	H9	110.430
C2	C1	H10	110.430	C2	S3	H5	96.224
S3	C2	H7	109.202	S3	C2	H8	109.202
S4	C1	H9	109.202	S4	C1	H10	109.202
H7	C2	H8	108.891	H9	C1	H10	108.891

Number	Element	Mulliken
1	C	-0.105
2	C	-0.105
3	S	-0.094
4	S	-0.094
5	H	0.073
6	H	0.073
7	H	0.063
8	H	0.063
9	H	0.063
10	H	0.063

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)

using model chemistry: B3LYP/cc-pVDZ

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>	217.762
(<r²>)^1/2	14.757

All results from a given calculation for CH2SHCH2SH (1,2-Ethanedithiol)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for CH₂SHCH₂SH (1,2-Ethanedithiol)