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	hartrees
Energy at 0K	-555.849880
Energy at 298.15K
HF Energy	-554.899295
Nuclear repulsion energy	223.822085

Atom	x (Å)	y (Å)	z (Å)
S1	1.384	-1.838	0.000
C2	-0.230	-0.987	0.000
C3	0.000	0.519	0.000
C4	-1.312	1.300	0.000
C5	-1.087	2.809	0.000
H6	0.912	-3.088	0.000
H7	-0.792	-1.282	0.885
H8	-0.792	-1.282	-0.885
H9	0.591	0.796	-0.878
H10	0.591	0.796	0.878
H11	-1.901	1.016	0.876
H12	-1.901	1.016	-0.876
H13	-2.033	3.353	0.000
H14	-0.523	3.118	0.881
H15	-0.523	3.118	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8241	2.7337	4.1374	5.2638	1.3359	2.4144	2.4144	2.8875	2.8875	4.4391	4.4391	6.2143	5.3833	5.3833
C2	1.8241		1.5241	2.5307	3.8926	2.3905	1.0891	1.0891	2.1500	2.1500	2.7523	2.7523	4.6996	4.2096	4.2096
C3	2.7337	1.5241		1.5269	2.5351	3.7206	2.1572	2.1572	1.0933	1.0933	2.1514	2.1514	3.4869	2.7939	2.7939
C4	4.1374	2.5307	1.5269		1.5261	4.9193	2.7781	2.7781	2.1552	2.1552	1.0934	1.0934	2.1753	2.1696	2.1696
C5	5.2638	3.8926	2.5351	1.5261		6.2269	4.1960	4.1960	2.7640	2.7640	2.1558	2.1558	1.0902	1.0914	1.0914
H6	1.3359	2.3905	3.7206	4.9193	6.2269		2.6362	2.6362	3.9945	3.9945	5.0517	5.0517	7.0815	6.4306	6.4306
H7	2.4144	1.0891	2.1572	2.7781	4.1960	2.6362		1.7697	3.0551	2.4955	2.5510	3.0998	4.8782	4.4083	4.7490
H8	2.4144	1.0891	2.1572	2.7781	4.1960	2.6362	1.7697		2.4955	3.0551	3.0998	2.5510	4.8782	4.7490	4.4083
H9	2.8875	2.1500	1.0933	2.1552	2.7640	3.9945	3.0551	2.4955		1.7552	3.0550	2.5013	3.7666	3.1190	2.5756
H10	2.8875	2.1500	1.0933	2.1552	2.7640	3.9945	2.4955	3.0551	1.7552		2.5013	3.0550	3.7666	2.5756	3.1190
H11	4.4391	2.7523	2.1514	1.0934	2.1558	5.0517	2.5510	3.0998	3.0550	2.5013		1.7526	2.4992	2.5143	3.0678
H12	4.4391	2.7523	2.1514	1.0934	2.1558	5.0517	3.0998	2.5510	2.5013	3.0550	1.7526		2.4992	3.0678	2.5143
H13	6.2143	4.6996	3.4869	2.1753	1.0902	7.0815	4.8782	4.8782	3.7666	3.7666	2.4992	2.4992		1.7640	1.7640
H14	5.3833	4.2096	2.7939	2.1696	1.0914	6.4306	4.4083	4.7490	3.1190	2.5756	2.5143	3.0678	1.7640		1.7629
H15	5.3833	4.2096	2.7939	2.1696	1.0914	6.4306	4.7490	4.4083	2.5756	3.1190	3.0678	2.5143	1.7640	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.137	S1	C2	H7	109.335
S1	C2	H8	109.335	C2	S1	H6	97.097
C2	C3	C4	112.089	C2	C3	H9	109.352
C2	C3	H10	109.352	C3	C2	H7	110.170
C3	C2	H8	110.170	C3	C4	C5	112.272
C3	C4	H11	109.266	C3	C4	H12	109.266
C4	C3	H9	109.563	C4	C3	H10	109.563
C4	C5	H13	111.402	C4	C5	H14	110.872
C4	C5	H15	110.872	C5	C4	H11	109.667
C5	C4	H12	109.667	H7	C2	H8	108.677
H9	C3	H10	106.777	H11	C4	H12	106.537
H13	C5	H14	107.910	H13	C5	H15	107.910
H14	C5	H15	107.725

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

using model chemistry: QCISD/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: QCISD/Def2TZVPP

States and conformations

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