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	hartrees
Energy at 0K	-555.845924
Energy at 298.15K
HF Energy	-554.900496
Nuclear repulsion energy	223.728113

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.843	0.000
C2	-0.233	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.310	1.305	0.000
C5	-1.080	2.813	0.000
H6	0.904	-3.094	0.000
H7	-0.796	-1.279	0.884
H8	-0.796	-1.279	-0.884
H9	0.592	0.795	-0.877
H10	0.592	0.795	0.877
H11	-1.899	1.022	0.875
H12	-1.899	1.022	-0.875
H13	-2.023	3.359	0.000
H14	-0.515	3.121	0.881
H15	-0.515	3.121	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8272	2.7370	4.1410	5.2669	1.3384	2.4164	2.4164	2.8901	2.8901	4.4427	4.4427	6.2173	5.3863	5.3863
C2	1.8272		1.5237	2.5312	3.8926	2.3945	1.0886	1.0886	2.1496	2.1496	2.7526	2.7526	4.6997	4.2097	4.2097
C3	2.7370	1.5237		1.5267	2.5351	3.7248	2.1569	2.1569	1.0928	1.0928	2.1510	2.1510	3.4866	2.7939	2.7939
C4	4.1410	2.5312	1.5267		1.5257	4.9238	2.7789	2.7789	2.1546	2.1546	1.0928	1.0928	2.1750	2.1691	2.1691
C5	5.2669	3.8926	2.5351	1.5257		6.2311	4.1965	4.1965	2.7634	2.7634	2.1552	2.1552	1.0896	1.0909	1.0909
H6	1.3384	2.3945	3.7248	4.9238	6.2311		2.6388	2.6388	3.9986	3.9986	5.0560	5.0560	7.0857	6.4349	6.4349
H7	2.4164	1.0886	2.1569	2.7789	4.1965	2.6388		1.7685	3.0544	2.4957	2.5522	3.1000	4.8789	4.4089	4.7491
H8	2.4164	1.0886	2.1569	2.7789	4.1965	2.6388	1.7685		2.4957	3.0544	3.1000	2.5522	4.8789	4.7491	4.4089
H9	2.8901	2.1496	1.0928	2.1546	2.7634	3.9986	3.0544	2.4957		1.7533	3.0539	2.5013	3.7657	3.1179	2.5754
H10	2.8901	2.1496	1.0928	2.1546	2.7634	3.9986	2.4957	3.0544	1.7533		2.5013	3.0539	3.7657	2.5754	3.1179
H11	4.4427	2.7526	2.1510	1.0928	2.1552	5.0560	2.5522	3.1000	3.0539	2.5013		1.7508	2.4988	2.5142	3.0668
H12	4.4427	2.7526	2.1510	1.0928	2.1552	5.0560	3.1000	2.5522	2.5013	3.0539	1.7508		2.4988	3.0668	2.5142
H13	6.2173	4.6997	3.4866	2.1750	1.0896	7.0857	4.8789	4.8789	3.7657	3.7657	2.4988	2.4988		1.7629	1.7629
H14	5.3863	4.2097	2.7939	2.1691	1.0909	6.4349	4.4089	4.7491	3.1179	2.5754	2.5142	3.0668	1.7629		1.7616
H15	5.3863	4.2097	2.7939	2.1691	1.0909	6.4349	4.7491	4.4089	2.5754	3.1179	3.0668	2.5142	1.7629	1.7616

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.191	S1	C2	H7	109.304
S1	C2	H8	109.304	C2	S1	H6	97.087
C2	C3	C4	112.150	C2	C3	H9	109.373
C2	C3	H10	109.373	C3	C2	H7	110.192
C3	C2	H8	110.192	C3	C4	C5	112.301
C3	C4	H11	109.274	C3	C4	H12	109.274
C4	C3	H9	109.557	C4	C3	H10	109.557
C4	C5	H13	111.440	C4	C5	H14	110.891
C4	C5	H15	110.891	C5	C4	H11	109.678
C5	C4	H12	109.678	H7	C2	H8	108.638
H9	C3	H10	106.679	H11	C4	H12	106.462
H13	C5	H14	107.890	H13	C5	H15	107.890
H14	C5	H15	107.685

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

using model chemistry: CCD/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: CCD/cc-pVTZ

States and conformations

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