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	hartrees
Energy at 0K	-555.833132
Energy at 298.15K
HF Energy	-554.892523
Nuclear repulsion energy	223.746056

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.833	0.000
C2	-0.224	-0.988	0.000
C3	0.000	0.520	0.000
C4	-1.317	1.294	0.000
C5	-1.099	2.806	0.000
H6	0.924	-3.088	0.000
H7	-0.787	-1.285	0.886
H8	-0.787	-1.285	-0.886
H9	0.590	0.800	-0.879
H10	0.590	0.800	0.879
H11	-1.906	1.007	0.877
H12	-1.906	1.007	-0.877
H13	-2.048	3.345	0.000
H14	-0.536	3.119	0.882
H15	-0.536	3.119	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8222	2.7333	4.1368	5.2647	1.3384	2.4133	2.4133	2.8887	2.8887	4.4384	4.4384	6.2155	5.3859	5.3859
C2	1.8222		1.5251	2.5310	3.8937	2.3926	1.0906	1.0906	2.1524	2.1524	2.7528	2.7528	4.7013	4.2121	4.2121
C3	2.7333	1.5251		1.5280	2.5362	3.7241	2.1595	2.1595	1.0949	1.0949	2.1537	2.1537	3.4889	2.7959	2.7959
C4	4.1368	2.5310	1.5280		1.5270	4.9218	2.7788	2.7788	2.1576	2.1576	1.0948	1.0948	2.1767	2.1717	2.1717
C5	5.2647	3.8937	2.5362	1.5270		6.2309	4.1976	4.1976	2.7659	2.7659	2.1579	2.1579	1.0911	1.0923	1.0923
H6	1.3384	2.3926	3.7241	4.9218	6.2309		2.6379	2.6379	3.9994	3.9994	5.0537	5.0537	7.0857	6.4362	6.4362
H7	2.4133	1.0906	2.1595	2.7788	4.1976	2.6379		1.7719	3.0590	2.4986	2.5508	3.1008	4.8800	4.4110	4.7522
H8	2.4133	1.0906	2.1595	2.7788	4.1976	2.6379	1.7719		2.4986	3.0590	3.1008	2.5508	4.8800	4.7522	4.4110
H9	2.8887	2.1524	1.0949	2.1576	2.7659	3.9994	3.0590	2.4986		1.7576	3.0588	2.5045	3.7694	3.1218	2.5778
H10	2.8887	2.1524	1.0949	2.1576	2.7659	3.9994	2.4986	3.0590	1.7576		2.5045	3.0588	3.7694	2.5778	3.1218
H11	4.4384	2.7528	2.1537	1.0948	2.1579	5.0537	2.5508	3.1008	3.0588	2.5045		1.7544	2.5013	2.5172	3.0710
H12	4.4384	2.7528	2.1537	1.0948	2.1579	5.0537	3.1008	2.5508	2.5045	3.0588	1.7544		2.5013	3.0710	2.5172
H13	6.2155	4.7013	3.4889	2.1767	1.0911	7.0857	4.8800	4.8800	3.7694	3.7694	2.5013	2.5013		1.7649	1.7649
H14	5.3859	4.2121	2.7959	2.1717	1.0923	6.4362	4.4110	4.7522	3.1218	2.5778	2.5172	3.0710	1.7649		1.7642
H15	5.3859	4.2121	2.7959	2.1717	1.0923	6.4362	4.7522	4.4110	2.5778	3.1218	3.0710	2.5172	1.7649	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.164	S1	C2	H7	109.309
S1	C2	H8	109.309	C2	S1	H6	97.215
C2	C3	C4	111.988	C2	C3	H9	109.380
C2	C3	H10	109.380	C3	C2	H7	110.192
C3	C2	H8	110.192	C3	C4	C5	112.231
C3	C4	H11	109.288	C3	C4	H12	109.288
C4	C3	H9	109.590	C4	C3	H10	109.590
C4	C5	H13	111.400	C4	C5	H14	110.921
C4	C5	H15	110.921	C5	C4	H11	109.682
C5	C4	H12	109.682	H7	C2	H8	108.657
H9	C3	H10	106.772	H11	C4	H12	106.505
H13	C5	H14	107.867	H13	C5	H15	107.867
H14	C5	H15	107.709

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

using model chemistry: QCISD/6-311+G(3df,2p)

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: QCISD/6-311+G(3df,2p)

States and conformations

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