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	hartrees
Energy at 0K	-555.848769
Energy at 298.15K
HF Energy	-554.899312
Nuclear repulsion energy	223.864249

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.838	0.000
C2	-0.230	-0.988	0.000
C3	0.000	0.519	0.000
C4	-1.312	1.300	0.000
C5	-1.086	2.809	0.000
H6	0.912	-3.087	0.000
H7	-0.793	-1.281	0.885
H8	-0.793	-1.281	-0.885
H9	0.590	0.795	-0.877
H10	0.590	0.795	0.877
H11	-1.901	1.016	0.876
H12	-1.901	1.016	-0.876
H13	-2.031	3.352	0.000
H14	-0.522	3.118	0.881
H15	-0.522	3.118	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8239	2.7327	4.1364	5.2624	1.3358	2.4143	2.4143	2.8863	2.8863	4.4382	4.4382	6.2127	5.3817	5.3817
C2	1.8239		1.5239	2.5303	3.8920	2.3902	1.0889	1.0889	2.1497	2.1497	2.7518	2.7518	4.6989	4.2089	4.2089
C3	2.7327	1.5239		1.5267	2.5348	3.7198	2.1569	2.1569	1.0931	1.0931	2.1511	2.1511	3.4863	2.7934	2.7934
C4	4.1364	2.5303	1.5267		1.5259	4.9186	2.7776	2.7776	2.1549	2.1549	1.0932	1.0932	2.1749	2.1692	2.1692
C5	5.2624	3.8920	2.5348	1.5259		6.2258	4.1953	4.1953	2.7636	2.7636	2.1555	2.1555	1.0900	1.0912	1.0912
H6	1.3358	2.3902	3.7198	4.9186	6.2258		2.6363	2.6363	3.9934	3.9934	5.0512	5.0512	7.0804	6.4292	6.4292
H7	2.4143	1.0889	2.1569	2.7776	4.1953	2.6363		1.7694	3.0546	2.4951	2.5505	3.0993	4.8773	4.4075	4.7481
H8	2.4143	1.0889	2.1569	2.7776	4.1953	2.6363	1.7694		2.4951	3.0546	3.0993	2.5505	4.8773	4.7481	4.4075
H9	2.8863	2.1497	1.0931	2.1549	2.7636	3.9934	3.0546	2.4951		1.7549	3.0545	2.5009	3.7660	3.1184	2.5751
H10	2.8863	2.1497	1.0931	2.1549	2.7636	3.9934	2.4951	3.0546	1.7549		2.5009	3.0545	3.7660	2.5751	3.1184
H11	4.4382	2.7518	2.1511	1.0932	2.1555	5.0512	2.5505	3.0993	3.0545	2.5009		1.7523	2.4988	2.5139	3.0672
H12	4.4382	2.7518	2.1511	1.0932	2.1555	5.0512	3.0993	2.5505	2.5009	3.0545	1.7523		2.4988	3.0672	2.5139
H13	6.2127	4.6989	3.4863	2.1749	1.0900	7.0804	4.8773	4.8773	3.7660	3.7660	2.4988	2.4988		1.7637	1.7637
H14	5.3817	4.2089	2.7934	2.1692	1.0912	6.4292	4.4075	4.7481	3.1184	2.5751	2.5139	3.0672	1.7637		1.7625
H15	5.3817	4.2089	2.7934	2.1692	1.0912	6.4292	4.7481	4.4075	2.5751	3.1184	3.0672	2.5139	1.7637	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.100	S1	C2	H7	109.355
S1	C2	H8	109.355	C2	S1	H6	97.101
C2	C3	C4	112.086	C2	C3	H9	109.352
C2	C3	H10	109.352	C3	C2	H7	110.167
C3	C2	H8	110.167	C3	C4	C5	112.269
C3	C4	H11	109.267	C3	C4	H12	109.267
C4	C3	H9	109.564	C4	C3	H10	109.564
C4	C5	H13	111.399	C4	C5	H14	110.870
C4	C5	H15	110.870	C5	C4	H11	109.666
C5	C4	H12	109.666	H7	C2	H8	108.680
H9	C3	H10	106.779	H11	C4	H12	106.539
H13	C5	H14	107.913	H13	C5	H15	107.913
H14	C5	H15	107.727

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

using model chemistry: CCSD/Def2TZVPP

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/Def2TZVPP

States and conformations

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