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	hartrees
Energy at 0K	-555.867596
Energy at 298.15K
HF Energy	-554.902016
Nuclear repulsion energy	223.613688

Atom	x (Å)	y (Å)	z (Å)
S1	1.383	-1.842	0.000
C2	-0.233	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.311	1.304	0.000
C5	-1.082	2.813	0.000
H6	0.906	-3.095	0.000
H7	-0.795	-1.282	0.886
H8	-0.795	-1.282	-0.886
H9	0.592	0.795	-0.878
H10	0.592	0.795	0.878
H11	-1.901	1.020	0.877
H12	-1.901	1.020	-0.877
H13	-2.027	3.359	0.000
H14	-0.516	3.120	0.882
H15	-0.516	3.120	-0.882

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8286	2.7368	4.1414	5.2671	1.3404	2.4163	2.4163	2.8897	2.8897	4.4435	4.4435	6.2186	5.3861	5.3861
C2	1.8286		1.5241	2.5307	3.8928	2.3972	1.0899	1.0899	2.1507	2.1507	2.7525	2.7525	4.7004	4.2099	4.2099
C3	2.7368	1.5241		1.5275	2.5355	3.7269	2.1597	2.1597	1.0944	1.0944	2.1527	2.1527	3.4881	2.7942	2.7942
C4	4.1414	2.5307	1.5275		1.5266	4.9260	2.7818	2.7818	2.1569	2.1569	1.0943	1.0943	2.1761	2.1705	2.1705
C5	5.2671	3.8928	2.5355	1.5266		6.2336	4.1998	4.1998	2.7652	2.7652	2.1573	2.1573	1.0911	1.0923	1.0923
H6	1.3404	2.3972	3.7269	4.9260	6.2336		2.6392	2.6392	4.0003	4.0003	5.0584	5.0584	7.0890	6.4370	6.4370
H7	2.4163	1.0899	2.1597	2.7818	4.1998	2.6392		1.7726	3.0579	2.4974	2.5545	3.1040	4.8828	4.4114	4.7527
H8	2.4163	1.0899	2.1597	2.7818	4.1998	2.6392	1.7726		2.4974	3.0579	3.1040	2.5545	4.8828	4.7527	4.4114
H9	2.8897	2.1507	1.0944	2.1569	2.7652	4.0003	3.0579	2.4974		1.7568	3.0574	2.5033	3.7686	3.1202	2.5760
H10	2.8897	2.1507	1.0944	2.1569	2.7652	4.0003	2.4974	3.0579	1.7568		2.5033	3.0574	3.7686	2.5760	3.1202
H11	4.4435	2.7525	2.1527	1.0943	2.1573	5.0584	2.5545	3.1040	3.0574	2.5033		1.7540	2.5007	2.5158	3.0699
H12	4.4435	2.7525	2.1527	1.0943	2.1573	5.0584	3.1040	2.5545	2.5033	3.0574	1.7540		2.5007	3.0699	2.5158
H13	6.2186	4.7004	3.4881	2.1761	1.0911	7.0890	4.8828	4.8828	3.7686	3.7686	2.5007	2.5007		1.7655	1.7655
H14	5.3861	4.2099	2.7942	2.1705	1.0923	6.4370	4.4114	4.7527	3.1202	2.5760	2.5158	3.0699	1.7655		1.7645
H15	5.3861	4.2099	2.7942	2.1705	1.0923	6.4370	4.7527	4.4114	2.5760	3.1202	3.0699	2.5158	1.7655	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.094	S1	C2	H7	109.139
S1	C2	H8	109.139	C2	S1	H6	97.101
C2	C3	C4	112.055	C2	C3	H9	109.342
C2	C3	H10	109.342	C3	C2	H7	110.316
C3	C2	H8	110.316	C3	C4	C5	112.236
C3	C4	H11	109.266	C3	C4	H12	109.266
C4	C3	H9	109.594	C4	C3	H10	109.594
C4	C5	H13	111.381	C4	C5	H14	110.861
C4	C5	H15	110.861	C5	C4	H11	109.691
C5	C4	H12	109.691	H7	C2	H8	108.813
H9	C3	H10	106.771	H11	C4	H12	106.526
H13	C5	H14	107.925	H13	C5	H15	107.925
H14	C5	H15	107.742

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

using model chemistry: QCISD/aug-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: QCISD/aug-cc-pVTZ

States and conformations

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