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	hartrees
Energy at 0K	-555.740193
Energy at 298.15K
HF Energy	-554.854268
Nuclear repulsion energy	237.853780

Atom	x (Å)	y (Å)	z (Å)
S1	0.965	-1.204	-0.004
H2	1.246	-0.943	1.286
C3	1.214	1.550	-0.022
H4	1.412	1.583	1.054
H5	0.800	2.519	-0.317
C6	0.233	0.431	-0.349
H7	0.064	0.412	-1.432
C8	-1.112	0.630	0.349
H9	-1.427	1.666	0.176
H10	-0.964	0.526	1.431
C11	-2.211	-0.316	-0.122
H12	-2.394	-0.193	-1.193
H13	-1.937	-1.357	0.056
H14	-3.148	-0.115	0.402
H15	2.165	1.405	-0.536

	S1	H2	C3	H4	H5	C6	H7	C8	H9	H10	C11	H12	H13	H14	H15
S1		1.3464	2.7661	3.0149	3.7405	1.8243	2.3371	2.7936	3.7410	2.9622	3.2996	3.7037	2.9066	4.2745	2.9203
H2	1.3464		2.8161	2.5424	3.8419	2.3638	3.2593	2.9856	3.8970	2.6576	3.7847	4.4674	3.4374	4.5584	3.1108
C3	2.7661	2.8161		1.0942	1.0941	1.5240	2.1466	2.5290	2.6506	2.8111	3.9012	4.1746	4.2877	4.6885	1.0910
H4	3.0149	2.5424	1.0942		1.7695	2.1646	3.0610	2.7888	2.9726	2.6276	4.2557	4.7632	4.5665	4.9098	1.7682
H5	3.7405	3.8419	1.0941	1.7695		2.1645	2.4954	2.7701	2.4356	3.1849	4.1405	4.2812	4.7598	4.8012	1.7754
C6	1.8243	2.3638	1.5240	2.1646	2.1645		1.0968	1.5288	2.1350	2.1471	2.5653	2.8290	2.8404	3.5065	2.1714
H7	2.3371	3.2593	2.1466	3.0610	2.4954	1.0968		2.1464	2.5273	3.0447	2.7246	2.5431	3.0575	3.7369	2.4901
C8	2.7936	2.9856	2.5290	2.7888	2.7701	1.5288	2.1464		1.0971	1.0968	1.5240	2.1676	2.1706	2.1687	3.4819
H9	3.7410	3.8970	2.6506	2.9726	2.4356	2.1350	2.5273	1.0971		1.7577	2.1524	2.5036	3.0681	2.4877	3.6711
H10	2.9622	2.6576	2.8111	2.6276	3.1849	2.1471	3.0447	1.0968	1.7577		2.1620	3.0737	2.5261	2.4986	3.7987
C11	3.2996	3.7847	3.9012	4.2557	4.1405	2.5653	2.7246	1.5240	2.1524	2.1620		1.0937	1.0905	1.0925	4.7197
H12	3.7037	4.4674	4.1746	4.7632	4.2812	2.8290	2.5431	2.1676	2.5036	3.0737	1.0937		1.7670	1.7657	4.8751
H13	2.9066	3.4374	4.2877	4.5665	4.7598	2.8404	3.0575	2.1706	3.0681	2.5261	1.0905	1.7670		1.7685	4.9799
H14	4.2745	4.5584	4.6885	4.9098	4.8012	3.5065	3.7369	2.1687	2.4877	2.4986	1.0925	1.7657	1.7685		5.6053
H15	2.9203	3.1108	1.0910	1.7682	1.7754	2.1714	2.4901	3.4819	3.6711	3.7987	4.7197	4.8751	4.9799	5.6053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C6	C3	111.089	S1	C6	H7	103.452
S1	C6	C8	112.552	H2	S1	C6	95.217
C3	C6	H7	108.893	C3	C6	C8	111.877
H4	C3	H5	107.926	H4	C3	C6	110.457
H4	C3	H15	108.028	H5	C3	C6	110.456
H5	C3	H15	108.683	C6	C3	H15	111.190
C6	C8	H9	107.660	C6	C8	H10	108.602
C6	C8	C11	114.349	H7	C6	C8	108.555
C8	C11	H12	110.723	C8	C11	H13	111.159
C8	C11	H14	110.888	H9	C8	H10	106.486
H9	C8	C11	109.328	H10	C8	C11	110.098
H12	C11	H13	107.993	H12	C11	H14	107.732
H13	C11	H14	108.215

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)

using model chemistry: MP2=FULL/6-311G*

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 CH3CH(SH)CH2CH3 (2-Butanethiol)

using model chemistry: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for CH₃CH(SH)CH₂CH₃ (2-Butanethiol)