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	hartrees
Energy at 0K	-555.949407
Energy at 298.15K
HF Energy	-554.900689
Nuclear repulsion energy	224.620206

Atom	x (Å)	y (Å)	z (Å)
S1	1.369	-1.842	0.000
C2	-0.237	-0.981	0.000
C3	0.000	0.517	0.000
C4	-1.300	1.306	0.000
C5	-1.064	2.807	0.000
H6	0.890	-3.087	0.000
H7	-0.798	-1.269	0.880
H8	-0.798	-1.269	-0.880
H9	0.589	0.788	-0.873
H10	0.589	0.788	0.873
H11	-1.887	1.027	0.872
H12	-1.887	1.027	-0.872
H13	-2.000	3.355	0.000
H14	-0.499	3.108	0.877
H15	-0.499	3.108	-0.877

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8226	2.7275	4.1266	5.2468	1.3341	2.4081	2.4081	2.8784	2.8784	4.4264	4.4264	6.1936	5.3624	5.3624
C2	1.8226		1.5171	2.5215	3.8770	2.3884	1.0826	1.0826	2.1388	2.1388	2.7413	2.7413	4.6810	4.1900	4.1900
C3	2.7275	1.5171		1.5201	2.5247	3.7122	2.1455	2.1455	1.0872	1.0872	2.1402	2.1402	3.4720	2.7801	2.7801
C4	4.1266	2.5215	1.5201		1.5193	4.9079	2.7671	2.7671	2.1440	2.1440	1.0872	1.0872	2.1660	2.1582	2.1582
C5	5.2468	3.8770	2.5247	1.5193		6.2090	4.1784	4.1784	2.7515	2.7515	2.1453	2.1453	1.0847	1.0861	1.0861
H6	1.3341	2.3884	3.7122	4.9079	6.2090		2.6319	2.6319	3.9831	3.9831	5.0395	5.0395	7.0606	6.4085	6.4085
H7	2.4081	1.0826	2.1455	2.7671	4.1784	2.6319		1.7606	3.0379	2.4810	2.5418	3.0871	4.8587	4.3872	4.7261
H8	2.4081	1.0826	2.1455	2.7671	4.1784	2.6319	1.7606		2.4810	3.0379	3.0871	2.5418	4.8587	4.7261	4.3872
H9	2.8784	2.1388	1.0872	2.1440	2.7515	3.9831	3.0379	2.4810		1.7457	3.0382	2.4875	3.7492	3.1028	2.5623
H10	2.8784	2.1388	1.0872	2.1440	2.7515	3.9831	2.4810	3.0379	1.7457		2.4875	3.0382	3.7492	2.5623	3.1028
H11	4.4264	2.7413	2.1402	1.0872	2.1453	5.0395	2.5418	3.0871	3.0382	2.4875		1.7433	2.4884	2.5008	3.0516
H12	4.4264	2.7413	2.1402	1.0872	2.1453	5.0395	3.0871	2.5418	2.4875	3.0382	1.7433		2.4884	3.0516	2.5008
H13	6.1936	4.6810	3.4720	2.1660	1.0847	7.0606	4.8587	4.8587	3.7492	3.7492	2.4884	2.4884		1.7561	1.7561
H14	5.3624	4.1900	2.7801	2.1582	1.0861	6.4085	4.3872	4.7261	3.1028	2.5623	2.5008	3.0516	1.7561		1.7542
H15	5.3624	4.1900	2.7801	2.1582	1.0861	6.4085	4.7261	4.3872	2.5623	3.1028	3.0516	2.5008	1.7561	1.7542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.169	S1	C2	H7	109.311
S1	C2	H8	109.311	C2	S1	H6	97.121
C2	C3	C4	112.239	C2	C3	H9	109.309
C2	C3	H10	109.309	C3	C2	H7	110.114
C3	C2	H8	110.114	C3	C4	C5	112.333
C3	C4	H11	109.211	C3	C4	H12	109.211
C4	C3	H9	109.516	C4	C3	H10	109.516
C4	C5	H13	111.478	C4	C5	H14	110.761
C4	C5	H15	110.761	C5	C4	H11	109.666
C5	C4	H12	109.666	H7	C2	H8	108.804
H9	C3	H10	106.801	H11	C4	H12	106.586
H13	C5	H14	107.988	H13	C5	H15	107.988
H14	C5	H15	107.722

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

using model chemistry: MP3=FULL/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: MP3=FULL/cc-pVTZ

States and conformations

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