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	hartrees
Energy at 0K	-555.850545
Energy at 298.15K
HF Energy	-554.900442
Nuclear repulsion energy	223.656123

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.844	0.000
C2	-0.234	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.310	1.305	0.000
C5	-1.080	2.814	0.000
H6	0.902	-3.095	0.000
H7	-0.797	-1.279	0.885
H8	-0.797	-1.279	-0.885
H9	0.592	0.795	-0.877
H10	0.592	0.795	0.877
H11	-1.900	1.023	0.876
H12	-1.900	1.023	-0.876
H13	-2.023	3.360	0.000
H14	-0.514	3.121	0.881
H15	-0.514	3.121	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8285	2.7380	4.1422	5.2682	1.3393	2.4176	2.4176	2.8910	2.8910	4.4440	4.4440	6.2190	5.3875	5.3875
C2	1.8285		1.5239	2.5313	3.8929	2.3954	1.0890	1.0890	2.1500	2.1500	2.7527	2.7527	4.7003	4.2101	4.2101
C3	2.7380	1.5239		1.5269	2.5354	3.7258	2.1575	2.1575	1.0933	1.0933	2.1515	2.1515	3.4873	2.7943	2.7943
C4	4.1422	2.5313	1.5269		1.5259	4.9248	2.7795	2.7795	2.1552	2.1552	1.0933	1.0933	2.1755	2.1696	2.1696
C5	5.2682	3.8929	2.5354	1.5259		6.2324	4.1972	4.1972	2.7639	2.7639	2.1559	2.1559	1.0901	1.0914	1.0914
H6	1.3393	2.3954	3.7258	4.9248	6.2324		2.6393	2.6393	3.9998	3.9998	5.0569	5.0569	7.0872	6.4362	6.4362
H7	2.4176	1.0890	2.1575	2.7795	4.1972	2.6393		1.7694	3.0554	2.4964	2.5525	3.1008	4.8799	4.4097	4.7501
H8	2.4176	1.0890	2.1575	2.7795	4.1972	2.6393	1.7694		2.4964	3.0554	3.1008	2.5525	4.8799	4.7501	4.4097
H9	2.8910	2.1500	1.0933	2.1552	2.7639	3.9998	3.0554	2.4964		1.7541	3.0549	2.5020	3.7667	3.1186	2.5758
H10	2.8910	2.1500	1.0933	2.1552	2.7639	3.9998	2.4964	3.0554	1.7541		2.5020	3.0549	3.7667	2.5758	3.1186
H11	4.4440	2.7527	2.1515	1.0933	2.1559	5.0569	2.5525	3.1008	3.0549	2.5020		1.7517	2.4995	2.5148	3.0678
H12	4.4440	2.7527	2.1515	1.0933	2.1559	5.0569	3.1008	2.5525	2.5020	3.0549	1.7517		2.4995	3.0678	2.5148
H13	6.2190	4.7003	3.4873	2.1755	1.0901	7.0872	4.8799	4.8799	3.7667	3.7667	2.4995	2.4995		1.7637	1.7637
H14	5.3875	4.2101	2.7943	2.1696	1.0914	6.4362	4.4097	4.7501	3.1186	2.5758	2.5148	3.0678	1.7637		1.7623
H15	5.3875	4.2101	2.7943	2.1696	1.0914	6.4362	4.7501	4.4097	2.5758	3.1186	3.0678	2.5148	1.7637	1.7623

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.178	S1	C2	H7	109.284
S1	C2	H8	109.284	C2	S1	H6	97.043
C2	C3	C4	112.134	C2	C3	H9	109.371
C2	C3	H10	109.371	C3	C2	H7	110.211
C3	C2	H8	110.211	C3	C4	C5	112.297
C3	C4	H11	109.271	C3	C4	H12	109.271
C4	C3	H9	109.563	C4	C3	H10	109.563
C4	C5	H13	111.436	C4	C5	H14	110.887
C4	C5	H15	110.887	C5	C4	H11	109.682
C5	C4	H12	109.682	H7	C2	H8	108.653
H9	C3	H10	106.689	H11	C4	H12	106.466
H13	C5	H14	107.895	H13	C5	H15	107.895
H14	C5	H15	107.687

All results from a given calculation for C₄H₉SH (1-Butanethiol)

using model chemistry: CCSD/cc-pVTZ

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 C4H9SH (1-Butanethiol)

using model chemistry: CCSD/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₉SH (1-Butanethiol)