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	hartrees
Energy at 0K	-953.233472
Energy at 298.15K
HF Energy	-952.331202
Nuclear repulsion energy	335.621840

Atom	x (Å)	y (Å)	z (Å)
S1	1.471	3.094	0.000
S2	-1.471	-3.094	0.000
C3	1.471	1.267	0.000
C4	-1.471	-1.267	0.000
C5	0.032	0.764	0.000
C6	-0.032	-0.764	0.000
H7	2.797	3.230	0.000
H8	-2.797	-3.230	0.000
H9	-0.488	1.153	0.878
H10	-0.488	1.153	-0.878
H11	0.488	-1.153	0.878
H12	0.488	-1.153	-0.878
H13	-1.990	-0.901	-0.883
H14	-1.990	-0.901	0.883
H15	1.990	0.901	-0.883
H16	1.990	0.901	0.883

	S1	S2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
S1		6.8523	1.8274	5.2607	2.7392	4.1403	1.3325	7.6295	2.8944	2.8944	4.4467	4.4467	5.3591	5.3591	2.4212	2.4212
S2	6.8523		5.2607	1.8274	4.1403	2.7392	7.6295	1.3325	4.4467	4.4467	2.8944	2.8944	2.4212	2.4212	5.3591	5.3591
C3	1.8274	5.2607		3.8826	1.5245	2.5261	2.3688	6.1995	2.1494	2.1494	2.7552	2.7552	4.1783	4.1783	1.0882	1.0882
C4	5.2607	1.8274	3.8826		2.5261	1.5245	6.1995	2.3688	2.7552	2.7552	2.1494	2.1494	1.0882	1.0882	4.1783	4.1783
C5	2.7392	4.1403	1.5245	2.5261		1.5285	3.7050	4.8938	1.0917	1.0917	2.1564	2.1564	2.7639	2.7639	2.1528	2.1528
C6	4.1403	2.7392	2.5261	1.5245	1.5285		4.8938	3.7050	2.1564	2.1564	1.0917	1.0917	2.1528	2.1528	2.7639	2.7639
H7	1.3325	7.6295	2.3688	6.1995	3.7050	4.8938		8.5450	3.9841	3.9841	5.0308	5.0308	6.3841	6.3841	2.6186	2.6186
H8	7.6295	1.3325	6.1995	2.3688	4.8938	3.7050	8.5450		5.0308	5.0308	3.9841	3.9841	2.6186	2.6186	6.3841	6.3841
H9	2.8944	4.4467	2.1494	2.7552	1.0917	2.1564	3.9841	5.0308		1.7555	2.5031	3.0573	3.0943	2.5443	3.0505	2.4907
H10	2.8944	4.4467	2.1494	2.7552	1.0917	2.1564	3.9841	5.0308	1.7555		3.0573	2.5031	2.5443	3.0943	2.4907	3.0505
H11	4.4467	2.8944	2.7552	2.1494	2.1564	1.0917	5.0308	3.9841	2.5031	3.0573		1.7555	3.0505	2.4907	3.0943	2.5443
H12	4.4467	2.8944	2.7552	2.1494	2.1564	1.0917	5.0308	3.9841	3.0573	2.5031	1.7555		2.4907	3.0505	2.5443	3.0943
H13	5.3591	2.4212	4.1783	1.0882	2.7639	2.1528	6.3841	2.6186	3.0943	2.5443	3.0505	2.4907		1.7669	4.3690	4.7128
H14	5.3591	2.4212	4.1783	1.0882	2.7639	2.1528	6.3841	2.6186	2.5443	3.0943	2.4907	3.0505	1.7669		4.7128	4.3690
H15	2.4212	5.3591	1.0882	4.1783	2.1528	2.7639	2.6186	6.3841	3.0505	2.4907	3.0943	2.5443	4.3690	4.7128		1.7669
H16	2.4212	5.3591	1.0882	4.1783	2.1528	2.7639	2.6186	6.3841	2.4907	3.0505	2.5443	3.0943	4.7128	4.3690	1.7669

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C3	C5	109.276	S1	C3	H15	109.665
S1	C3	H16	109.665	S2	C4	C6	109.276
S2	C4	H13	109.665	S2	C4	H14	109.665
C3	S1	H7	95.848	C3	C5	C6	111.666
C3	C5	H9	109.371	C3	C5	H10	109.371
C4	S2	H8	95.848	C4	C6	C5	111.666
C4	C6	H11	109.371	C4	C6	H12	109.371
C5	C3	H15	109.835	C5	C3	H16	109.835
C5	C6	H11	109.643	C5	C6	H12	109.643
C6	C4	H13	109.835	C6	C4	H14	109.835
C6	C5	H9	109.643	C6	C5	H10	109.643
H9	C5	H10	107.033	H11	C6	H12	107.033
H13	C4	H14	108.551	H15	C3	H16	108.551

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)

using model chemistry: MP3/6-31+G**

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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All results from a given calculation for C4H10S2 (1,4-Butanedithiol)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₄H₁₀S₂ (1,4-Butanedithiol)