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	hartrees
Energy at 0K	-914.040019
Energy at 298.15K
HF Energy	-913.292584
Nuclear repulsion energy	267.825688

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.189
C2	0.000	1.217	-0.676
C3	0.000	-1.217	-0.676
H4	0.849	0.000	0.775
H5	-0.849	0.000	0.775
S6	0.000	2.643	0.348
S7	0.000	-2.643	0.348
H8	0.000	3.504	-0.308
H9	0.000	-3.504	-0.308
H10	0.847	1.210	-1.277
H11	-0.847	1.210	-1.277
H12	-0.847	-1.210	-1.277
H13	0.847	-1.210	-1.277

	C1	C2	C3	H4	H5	S6	S7	H8	H9	H10	H11	H12	H13
C1		1.4935	1.4935	1.0317	1.0317	2.6481	2.6481	3.5397	3.5397	2.0814	2.0814	2.0814	2.0814
C2	1.4935		2.4348	2.0756	2.0756	1.7556	3.9943	2.3164	4.7362	1.0388	1.0388	2.6406	2.6406
C3	1.4935	2.4348		2.0756	2.0756	3.9943	1.7556	4.7362	2.3164	2.6406	2.6406	1.0388	1.0388
H4	1.0317	2.0756	2.0756		1.6987	2.8090	2.8090	3.7652	3.7652	2.3821	2.9245	2.9245	2.3821
H5	1.0317	2.0756	2.0756	1.6987		2.8090	2.8090	3.7652	3.7652	2.9245	2.3821	2.3821	2.9245
S6	2.6481	1.7556	3.9943	2.8090	2.8090		5.2867	1.0830	6.1828	2.3265	2.3265	4.2672	4.2672
S7	2.6481	3.9943	1.7556	2.8090	2.8090	5.2867		6.1828	1.0830	4.2672	4.2672	2.3265	2.3265
H8	3.5397	2.3164	4.7362	3.7652	3.7652	1.0830	6.1828		7.0090	2.6304	2.6304	4.8872	4.8872
H9	3.5397	4.7362	2.3164	3.7652	3.7652	6.1828	1.0830	7.0090		4.8872	4.8872	2.6304	2.6304
H10	2.0814	1.0388	2.6406	2.3821	2.9245	2.3265	4.2672	2.6304	4.8872		1.6945	2.9547	2.4205
H11	2.0814	1.0388	2.6406	2.9245	2.3821	2.3265	4.2672	2.6304	4.8872	1.6945		2.4205	2.9547
H12	2.0814	2.6406	1.0388	2.9245	2.3821	4.2672	2.3265	4.8872	2.6304	2.9547	2.4205		1.6945
H13	2.0814	2.6406	1.0388	2.3821	2.9245	4.2672	2.3265	4.8872	2.6304	2.4205	2.9547	1.6945

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	S6	108.913	C1	C2	H10	109.241
C1	C2	H11	109.241	C1	C3	S7	108.913
C1	C3	H12	109.241	C1	C3	H13	109.241
C2	C1	C3	109.200	C2	C1	H4	109.198
C2	C1	H5	109.198	C2	S6	H8	106.982
C3	C1	H4	109.198	C3	C1	H5	109.198
C3	S7	H9	106.982	H4	C1	H5	110.824
S6	C2	H10	110.063	S6	C2	H11	110.063
S7	C3	H12	110.063	S7	C3	H13	110.063
H10	C2	H11	109.300	H12	C3	H13	109.300

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

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 C3H8S2 (1,3-Propanedithiol)

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

States and conformations

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