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	hartrees
Energy at 0K	-555.788921
Energy at 298.15K
HF Energy	-554.836385
Nuclear repulsion energy	224.106494

Atom	x (Å)	y (Å)	z (Å)
S1	1.393	-1.827	0.000
C2	-0.220	-0.985	0.000
C3	0.000	0.521	0.000
C4	-1.319	1.287	0.000
C5	-1.106	2.797	0.000
H6	0.926	-3.081	0.000
H7	-0.784	-1.281	0.884
H8	-0.784	-1.281	-0.884
H9	0.588	0.803	-0.877
H10	0.588	0.803	0.877
H11	-1.905	0.998	0.876
H12	-1.905	0.998	-0.876
H13	-2.055	3.332	0.000
H14	-0.544	3.111	0.881
H15	-0.544	3.111	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8195	2.7305	4.1297	5.2560	1.3375	2.4123	2.4123	2.8868	2.8868	4.4300	4.4300	6.2057	5.3776	5.3776
C2	1.8195		1.5224	2.5242	3.8844	2.3886	1.0894	1.0894	2.1493	2.1493	2.7457	2.7457	4.6913	4.2027	4.2027
C3	2.7305	1.5224		1.5251	2.5300	3.7192	2.1549	2.1549	1.0931	1.0931	2.1503	2.1503	3.4823	2.7894	2.7894
C4	4.1297	2.5242	1.5251		1.5244	4.9113	2.7682	2.7682	2.1544	2.1544	1.0932	1.0932	2.1735	2.1686	2.1686
C5	5.2560	3.8844	2.5300	1.5244		6.2189	4.1848	4.1848	2.7597	2.7597	2.1549	2.1549	1.0903	1.0911	1.0911
H6	1.3375	2.3886	3.7192	4.9113	6.2189		2.6357	2.6357	3.9956	3.9956	5.0416	5.0416	7.0723	6.4250	6.4250
H7	2.4123	1.0894	2.1549	2.7682	4.1848	2.6357		1.7676	3.0539	2.4950	2.5393	3.0895	4.8659	4.3986	4.7396
H8	2.4123	1.0894	2.1549	2.7682	4.1848	2.6357	1.7676		2.4950	3.0539	3.0895	2.5393	4.8659	4.7396	4.3986
H9	2.8868	2.1493	1.0931	2.1544	2.7597	3.9956	3.0539	2.4950		1.7543	3.0544	2.5011	3.7627	3.1152	2.5715
H10	2.8868	2.1493	1.0931	2.1544	2.7597	3.9956	2.4950	3.0539	1.7543		2.5011	3.0544	3.7627	2.5715	3.1152
H11	4.4300	2.7457	2.1503	1.0932	2.1549	5.0416	2.5393	3.0895	3.0544	2.5011		1.7521	2.4980	2.5137	3.0670
H12	4.4300	2.7457	2.1503	1.0932	2.1549	5.0416	3.0895	2.5393	2.5011	3.0544	1.7521		2.4980	3.0670	2.5137
H13	6.2057	4.6913	3.4823	2.1735	1.0903	7.0723	4.8659	4.8659	3.7627	3.7627	2.4980	2.4980		1.7632	1.7632
H14	5.3776	4.2027	2.7894	2.1686	1.0911	6.4250	4.3986	4.7396	3.1152	2.5715	2.5137	3.0670	1.7632		1.7626
H15	5.3776	4.2027	2.7894	2.1686	1.0911	6.4250	4.7396	4.3986	2.5715	3.1152	3.0670	2.5137	1.7632	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.260	S1	C2	H7	109.480
S1	C2	H8	109.480	C2	S1	H6	97.152
C2	C3	C4	111.846	C2	C3	H9	109.423
C2	C3	H10	109.423	C3	C2	H7	110.083
C3	C2	H8	110.083	C3	C4	C5	112.118
C3	C4	H11	109.308	C3	C4	H12	109.308
C4	C3	H9	109.641	C4	C3	H10	109.641
C4	C5	H13	111.366	C4	C5	H14	110.929
C4	C5	H15	110.929	C5	C4	H11	109.716
C5	C4	H12	109.716	H7	C2	H8	108.440
H9	C3	H10	106.731	H11	C4	H12	106.513
H13	C5	H14	107.859	H13	C5	H15	107.859
H14	C5	H15	107.744

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

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