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	hartrees
Energy at 0K	-556.085920
Energy at 298.15K
HF Energy	-554.899490
Nuclear repulsion energy	224.215374

Atom	x (Å)	y (Å)	z (Å)
S1	1.380	-1.836	0.000
C2	-0.230	-0.986	0.000
C3	0.000	0.518	0.000
C4	-1.309	1.300	0.000
C5	-1.083	2.806	0.000
H6	0.910	-3.084	0.000
H7	-0.792	-1.279	0.883
H8	-0.792	-1.279	-0.883
H9	0.589	0.794	-0.876
H10	0.589	0.794	0.876
H11	-1.897	1.017	0.874
H12	-1.897	1.017	-0.874
H13	-2.025	3.350	0.000
H14	-0.518	3.113	0.880
H15	-0.518	3.113	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8209	2.7290	4.1308	5.2553	1.3333	2.4096	2.4096	2.8824	2.8824	4.4316	4.4316	6.2038	5.3738	5.3738
C2	1.8209		1.5217	2.5273	3.8869	2.3876	1.0867	1.0867	2.1461	2.1461	2.7480	2.7480	4.6924	4.2026	4.2026
C3	2.7290	1.5217		1.5243	2.5313	3.7151	2.1533	2.1533	1.0910	1.0910	2.1471	2.1471	3.4811	2.7889	2.7889
C4	4.1308	2.5273	1.5243		1.5235	4.9129	2.7744	2.7744	2.1508	2.1508	1.0911	1.0911	2.1715	2.1651	2.1651
C5	5.2553	3.8869	2.5313	1.5235		6.2180	4.1899	4.1899	2.7593	2.7593	2.1519	2.1519	1.0879	1.0892	1.0892
H6	1.3333	2.3876	3.7151	4.9129	6.2180		2.6327	2.6327	3.9881	3.9881	5.0451	5.0451	7.0712	6.4203	6.4203
H7	2.4096	1.0867	2.1533	2.7744	4.1899	2.6327		1.7662	3.0491	2.4907	2.5478	3.0952	4.8710	4.4010	4.7409
H8	2.4096	1.0867	2.1533	2.7744	4.1899	2.6327	1.7662		2.4907	3.0491	3.0952	2.5478	4.8710	4.7409	4.4010
H9	2.8824	2.1461	1.0910	2.1508	2.7593	3.9881	3.0491	2.4907		1.7516	3.0485	2.4959	3.7597	3.1130	2.5708
H10	2.8824	2.1461	1.0910	2.1508	2.7593	3.9881	2.4907	3.0491	1.7516		2.4959	3.0485	3.7597	2.5708	3.1130
H11	4.4316	2.7480	2.1471	1.0911	2.1519	5.0451	2.5478	3.0952	3.0485	2.4959		1.7489	2.4949	2.5091	3.0615
H12	4.4316	2.7480	2.1471	1.0911	2.1519	5.0451	3.0952	2.5478	2.4959	3.0485	1.7489		2.4949	3.0615	2.5091
H13	6.2038	4.6924	3.4811	2.1715	1.0879	7.0712	4.8710	4.8710	3.7597	3.7597	2.4949	2.4949		1.7605	1.7605
H14	5.3738	4.2026	2.7889	2.1651	1.0892	6.4203	4.4010	4.7409	3.1130	2.5708	2.5091	3.0615	1.7605		1.7594
H15	5.3738	4.2026	2.7889	2.1651	1.0892	6.4203	4.7409	4.4010	2.5708	3.1130	3.0615	2.5091	1.7605	1.7594

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.134	S1	C2	H7	109.318
S1	C2	H8	109.318	C2	S1	H6	97.180
C2	C3	C4	112.142	C2	C3	H9	109.350
C2	C3	H10	109.350	C3	C2	H7	110.172
C3	C2	H8	110.172	C3	C4	C5	112.310
C3	C4	H11	109.240	C3	C4	H12	109.240
C4	C3	H9	109.535	C4	C3	H10	109.535
C4	C5	H13	111.423	C4	C5	H14	110.834
C4	C5	H15	110.834	C5	C4	H11	109.670
C5	C4	H12	109.670	H7	C2	H8	108.709
H9	C3	H10	106.783	H11	C4	H12	106.542
H13	C5	H14	107.930	H13	C5	H15	107.930
H14	C5	H15	107.741

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

using model chemistry: CCSD=FULL/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=FULL/Def2TZVPP

States and conformations

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