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	hartrees
Energy at 0K	-913.988971
Energy at 298.15K
HF Energy	-913.294597
Nuclear repulsion energy	268.220477

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.165
C2	0.000	1.256	-0.697
C3	0.000	-1.256	-0.697
H4	0.881	0.000	0.811
H5	-0.881	0.000	0.811
S6	0.000	2.725	0.384
S7	0.000	-2.725	0.384
H8	0.000	3.629	-0.596
H9	0.000	-3.629	-0.596
H10	0.886	1.267	-1.332
H11	-0.886	1.267	-1.332
H12	-0.886	-1.267	-1.332
H13	0.886	-1.267	-1.332

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.5235	1.5235	1.0923	1.0923	2.7338	2.7338	3.7075	3.7075	2.1524	2.1524	2.1524	2.1524
C2	1.5235		2.5112	2.1515	2.1515	1.8242	4.1249	2.3751	4.8852	1.0902	1.0902	2.7477	2.7477
C3	1.5235	2.5112		2.1515	2.1515	4.1249	1.8242	4.8852	2.3751	2.7477	2.7477	1.0902	1.0902
H4	1.0923	2.1515	2.1515		1.7615	2.8957	2.8957	3.9902	3.9902	2.4900	3.0532	3.0532	2.4900
H5	1.0923	2.1515	2.1515	1.7615		2.8957	2.8957	3.9902	3.9902	3.0532	2.4900	2.4900	3.0532
S6	2.7338	1.8242	4.1249	2.8957	2.8957		5.4502	1.3323	6.4287	2.4201	2.4201	4.4343	4.4343
S7	2.7338	4.1249	1.8242	2.8957	2.8957	5.4502		6.4287	1.3323	4.4343	4.4343	2.4201	2.4201
H8	3.7075	2.3751	4.8852	3.9902	3.9902	1.3323	6.4287		7.2571	2.6281	2.6281	5.0290	5.0290
H9	3.7075	4.8852	2.3751	3.9902	3.9902	6.4287	1.3323	7.2571		5.0290	5.0290	2.6281	2.6281
H10	2.1524	1.0902	2.7477	2.4900	3.0532	2.4201	4.4343	2.6281	5.0290		1.7723	3.0916	2.5332
H11	2.1524	1.0902	2.7477	3.0532	2.4900	2.4201	4.4343	2.6281	5.0290	1.7723		2.5332	3.0916
H12	2.1524	2.7477	1.0902	3.0532	2.4900	4.4343	2.4201	5.0290	2.6281	3.0916	2.5332		1.7723
H13	2.1524	2.7477	1.0902	2.4900	3.0532	4.4343	2.4201	5.0290	2.6281	2.5332	3.0916	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	109.168	C1	C2	H10	109.764
C1	C2	H11	109.764	C1	C3	S7	109.168
C1	C3	H12	109.764	C1	C3	H13	109.764
C2	C1	C3	111.012	C2	C1	H4	109.571
C2	C1	H5	109.571	C2	S6	H8	96.360
C3	C1	H4	109.571	C3	C1	H5	109.571
C3	S7	H9	96.360	H4	C1	H5	107.475
S6	C2	H10	109.694	S6	C2	H11	109.694
S7	C3	H12	109.694	S7	C3	H13	109.694
H10	C2	H11	108.745	H12	C3	H13	108.745

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)

using model chemistry: MP2/6-31+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 C3H8S2 (1,3-Propanedithiol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for C₃H₈S₂ (1,3-Propanedithiol)