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	hartrees
Energy at 0K	-556.087143
Energy at 298.15K
HF Energy	-554.892677
Nuclear repulsion energy	224.307834

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.828	0.000
C2	-0.223	-0.985	0.000
C3	0.000	0.519	0.000
C4	-1.314	1.291	0.000
C5	-1.097	2.798	0.000
H6	0.922	-3.081	0.000
H7	-0.785	-1.281	0.884
H8	-0.785	-1.281	-0.884
H9	0.589	0.799	-0.877
H10	0.589	0.799	0.877
H11	-1.901	1.003	0.876
H12	-1.901	1.003	-0.876
H13	-2.044	3.336	0.000
H14	-0.535	3.111	0.880
H15	-0.535	3.111	-0.880

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8171	2.7261	4.1254	5.2505	1.3368	2.4080	2.4080	2.8817	2.8817	4.4265	4.4265	6.2001	5.3721	5.3721
C2	1.8171		1.5207	2.5238	3.8827	2.3881	1.0888	1.0888	2.1473	2.1473	2.7453	2.7453	4.6896	4.2012	4.2012
C3	2.7261	1.5207		1.5237	2.5292	3.7163	2.1538	2.1538	1.0931	1.0931	2.1486	2.1486	3.4807	2.7891	2.7891
C4	4.1254	2.5238	1.5237		1.5227	4.9102	2.7704	2.7704	2.1525	2.1525	1.0930	1.0930	2.1722	2.1668	2.1668
C5	5.2505	3.8827	2.5292	1.5227		6.2159	4.1854	4.1854	2.7587	2.7587	2.1529	2.1529	1.0892	1.0905	1.0905
H6	1.3368	2.3881	3.7163	4.9102	6.2159		2.6334	2.6334	3.9915	3.9915	5.0415	5.0415	7.0696	6.4216	6.4216
H7	2.4080	1.0888	2.1538	2.7704	4.1854	2.6334		1.7685	3.0523	2.4928	2.5424	3.0920	4.8671	4.3991	4.7398
H8	2.4080	1.0888	2.1538	2.7704	4.1854	2.6334	1.7685		2.4928	3.0523	3.0920	2.5424	4.8671	4.7398	4.3991
H9	2.8817	2.1473	1.0931	2.1525	2.7587	3.9915	3.0523	2.4928		1.7544	3.0524	2.4991	3.7608	3.1144	2.5710
H10	2.8817	2.1473	1.0931	2.1525	2.7587	3.9915	2.4928	3.0523	1.7544		2.4991	3.0524	3.7608	2.5710	3.1144
H11	4.4265	2.7453	2.1486	1.0930	2.1529	5.0415	2.5424	3.0920	3.0524	2.4991		1.7510	2.4964	2.5120	3.0649
H12	4.4265	2.7453	2.1486	1.0930	2.1529	5.0415	3.0920	2.5424	2.4991	3.0524	1.7510		2.4964	3.0649	2.5120
H13	6.2001	4.6896	3.4807	2.1722	1.0892	7.0696	4.8671	4.8671	3.7608	3.7608	2.4964	2.4964		1.7615	1.7615
H14	5.3721	4.2012	2.7891	2.1668	1.0905	6.4216	4.3991	4.7398	3.1144	2.5710	2.5120	3.0649	1.7615		1.7609
H15	5.3721	4.2012	2.7891	2.1668	1.0905	6.4216	4.7398	4.3991	2.5710	3.1144	3.0649	2.5120	1.7615	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.199	S1	C2	H7	109.351
S1	C2	H8	109.351	C2	S1	H6	97.264
C2	C3	C4	111.994	C2	C3	H9	109.393
C2	C3	H10	109.393	C3	C2	H7	110.154
C3	C2	H8	110.154	C3	C4	C5	112.245
C3	C4	H11	109.289	C3	C4	H12	109.289
C4	C3	H9	109.591	C4	C3	H10	109.591
C4	C5	H13	111.456	C4	C5	H14	110.943
C4	C5	H15	110.943	C5	C4	H11	109.693
C5	C4	H12	109.693	H7	C2	H8	108.613
H9	C3	H10	106.738	H11	C4	H12	106.462
H13	C5	H14	107.829	H13	C5	H15	107.829
H14	C5	H15	107.680

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

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

States and conformations

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