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	hartrees
Energy at 0K	-555.870147
Energy at 298.15K
HF Energy	-554.892227
Nuclear repulsion energy	223.482937

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.834	0.000
C2	-0.228	-0.990	0.000
C3	0.000	0.520	0.000
C4	-1.319	1.295	0.000
C5	-1.097	2.808	0.000
H6	0.925	-3.090	0.000
H7	-0.792	-1.287	0.888
H8	-0.792	-1.287	-0.888
H9	0.591	0.799	-0.881
H10	0.591	0.799	0.881
H11	-1.908	1.007	0.879
H12	-1.908	1.007	-0.879
H13	-2.045	3.351	0.000
H14	-0.531	3.119	0.883
H15	-0.531	3.119	-0.883

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8262	2.7340	4.1395	5.2667	1.3402	2.4194	2.4194	2.8889	2.8889	4.4415	4.4415	6.2202	5.3853	5.3853
C2	1.8262		1.5272	2.5323	3.8965	2.3960	1.0928	1.0928	2.1558	2.1558	2.7536	2.7536	4.7062	4.2135	4.2135
C3	2.7340	1.5272		1.5300	2.5377	3.7267	2.1631	2.1631	1.0969	1.0969	2.1562	2.1562	3.4926	2.7957	2.7957
C4	4.1395	2.5323	1.5300		1.5293	4.9263	2.7809	2.7809	2.1612	2.1612	1.0965	1.0965	2.1805	2.1737	2.1737
C5	5.2667	3.8965	2.5377	1.5293		6.2355	4.2013	4.2013	2.7683	2.7683	2.1620	2.1620	1.0924	1.0937	1.0937
H6	1.3402	2.3960	3.7267	4.9263	6.2355		2.6438	2.6438	4.0014	4.0014	5.0583	5.0583	7.0933	6.4382	6.4382
H7	2.4194	1.0928	2.1631	2.7809	4.2013	2.6438		1.7768	3.0644	2.5020	2.5509	3.1034	4.8858	4.4128	4.7552
H8	2.4194	1.0928	2.1631	2.7809	4.2013	2.6438	1.7768		2.5020	3.0644	3.1034	2.5509	4.8858	4.7552	4.4128
H9	2.8889	2.1558	1.0969	2.1612	2.7683	4.0014	3.0644	2.5020		1.7618	3.0634	2.5074	3.7735	3.1232	2.5771
H10	2.8889	2.1558	1.0969	2.1612	2.7683	4.0014	2.5020	3.0644	1.7618		2.5074	3.0634	3.7735	2.5771	3.1232
H11	4.4415	2.7536	2.1562	1.0965	2.1620	5.0583	2.5509	3.1034	3.0634	2.5074		1.7581	2.5074	2.5202	3.0753
H12	4.4415	2.7536	2.1562	1.0965	2.1620	5.0583	3.1034	2.5509	2.5074	3.0634	1.7581		2.5074	3.0753	2.5202
H13	6.2202	4.7062	3.4926	2.1805	1.0924	7.0933	4.8858	4.8858	3.7735	3.7735	2.5074	2.5074		1.7676	1.7676
H14	5.3853	4.2135	2.7957	2.1737	1.0937	6.4382	4.4128	4.7552	3.1232	2.5771	2.5202	3.0753	1.7676		1.7668
H15	5.3853	4.2135	2.7957	2.1737	1.0937	6.4382	4.7552	4.4128	2.5771	3.1232	3.0753	2.5202	1.7676	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.908	S1	C2	H7	109.380
S1	C2	H8	109.380	C2	S1	H6	97.154
C2	C3	C4	111.852	C2	C3	H9	109.386
C2	C3	H10	109.386	C3	C2	H7	110.196
C3	C2	H8	110.196	C3	C4	C5	112.097
C3	C4	H11	109.251	C3	C4	H12	109.251
C4	C3	H9	109.614	C4	C3	H10	109.614
C4	C5	H13	111.456	C4	C5	H14	110.834
C4	C5	H15	110.834	C5	C4	H11	109.751
C5	C4	H12	109.751	H7	C2	H8	108.766
H9	C3	H10	106.860	H11	C4	H12	106.584
H13	C5	H14	107.909	H13	C5	H15	107.909
H14	C5	H15	107.747

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

using model chemistry: MP4/6-311+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: MP4/6-311+G(3df,2p)

States and conformations

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