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	hartrees
Energy at 0K	-555.827032
Energy at 298.15K
HF Energy	-554.892613
Nuclear repulsion energy	223.857801

Atom	x (Å)	y (Å)	z (Å)
S1	1.390	-1.832	0.000
C2	-0.223	-0.988	0.000
C3	0.000	0.520	0.000
C4	-1.318	1.293	0.000
C5	-1.101	2.804	0.000
H6	0.926	-3.086	0.000
H7	-0.785	-1.285	0.885
H8	-0.785	-1.285	-0.885
H9	0.589	0.800	-0.878
H10	0.589	0.800	0.878
H11	-1.905	1.005	0.877
H12	-1.905	1.005	-0.877
H13	-2.049	3.342	0.000
H14	-0.538	3.117	0.882
H15	-0.538	3.117	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8204	2.7319	4.1349	5.2628	1.3373	2.4116	2.4116	2.8875	2.8875	4.4362	4.4362	6.2128	5.3840	5.3840
C2	1.8204		1.5248	2.5306	3.8930	2.3911	1.0899	1.0899	2.1516	2.1516	2.7522	2.7522	4.7000	4.2111	4.2111
C3	2.7319	1.5248		1.5276	2.5356	3.7225	2.1584	2.1584	1.0941	1.0941	2.1528	2.1528	3.4876	2.7951	2.7951
C4	4.1349	2.5306	1.5276		1.5267	4.9199	2.7775	2.7775	2.1567	2.1567	1.0940	1.0940	2.1758	2.1708	2.1708
C5	5.2628	3.8930	2.5356	1.5267		6.2287	4.1960	4.1960	2.7649	2.7649	2.1569	2.1569	1.0903	1.0916	1.0916
H6	1.3373	2.3911	3.7225	4.9199	6.2287		2.6368	2.6368	3.9977	3.9977	5.0518	5.0518	7.0828	6.4339	6.4339
H7	2.4116	1.0899	2.1584	2.7775	4.1960	2.6368		1.7707	3.0573	2.4974	2.5498	3.0993	4.8779	4.4093	4.7501
H8	2.4116	1.0899	2.1584	2.7775	4.1960	2.6368	1.7707		2.4974	3.0573	3.0993	2.5498	4.8779	4.7501	4.4093
H9	2.8875	2.1516	1.0941	2.1567	2.7649	3.9977	3.0573	2.4974		1.7564	3.0571	2.5033	3.7677	3.1205	2.5770
H10	2.8875	2.1516	1.0941	2.1567	2.7649	3.9977	2.4974	3.0573	1.7564		2.5033	3.0571	3.7677	2.5770	3.1205
H11	4.4362	2.7522	2.1528	1.0940	2.1569	5.0518	2.5498	3.0993	3.0571	2.5033		1.7532	2.5000	2.5160	3.0694
H12	4.4362	2.7522	2.1528	1.0940	2.1569	5.0518	3.0993	2.5498	2.5033	3.0571	1.7532		2.5000	3.0694	2.5160
H13	6.2128	4.7000	3.4876	2.1758	1.0903	7.0828	4.8779	4.8779	3.7677	3.7677	2.5000	2.5000		1.7638	1.7638
H14	5.3840	4.2111	2.7951	2.1708	1.0916	6.4339	4.4093	4.7501	3.1205	2.5770	2.5160	3.0694	1.7638		1.7630
H15	5.3840	4.2111	2.7951	2.1708	1.0916	6.4339	4.7501	4.4093	2.5770	3.1205	3.0694	2.5160	1.7638	1.7630

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.185	S1	C2	H7	109.335
S1	C2	H8	109.335	C2	S1	H6	97.260
C2	C3	C4	111.997	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	110.162
C3	C2	H8	110.162	C3	C4	C5	112.231
C3	C4	H11	109.291	C3	C4	H12	109.291
C4	C3	H9	109.584	C4	C3	H10	109.584
C4	C5	H13	111.394	C4	C5	H14	110.921
C4	C5	H15	110.921	C5	C4	H11	109.677
C5	C4	H12	109.677	H7	C2	H8	108.644
H9	C3	H10	106.769	H11	C4	H12	106.507
H13	C5	H14	107.869	H13	C5	H15	107.869
H14	C5	H15	107.711

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

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

States and conformations

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