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	hartrees
Energy at 0K	-555.716664
Energy at 298.15K
HF Energy	-554.846358
Nuclear repulsion energy	221.634597

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.860	0.000
C2	-0.244	-0.991	0.000
C3	0.000	0.523	0.000
C4	-1.318	1.317	0.000
C5	-1.080	2.837	0.000
H6	0.900	-3.122	0.000
H7	-0.810	-1.289	0.899
H8	-0.810	-1.289	-0.899
H9	0.599	0.798	-0.890
H10	0.599	0.798	0.890
H11	-1.915	1.033	0.888
H12	-1.915	1.033	-0.888
H13	-2.034	3.393	0.000
H14	-0.507	3.144	0.893
H15	-0.507	3.144	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8509	2.7596	4.1749	5.3070	1.3537	2.4445	2.4445	2.9129	2.9129	4.4819	4.4819	6.2705	5.4263	5.4263
C2	1.8509		1.5342	2.5459	3.9182	2.4184	1.1030	1.1030	2.1689	2.1689	2.7714	2.7714	4.7354	4.2392	4.2392
C3	2.7596	1.5342		1.5383	2.5529	3.7550	2.1787	2.1787	1.1072	1.1072	2.1716	2.1716	3.5169	2.8150	2.8150
C4	4.1749	2.5459	1.5383		1.5380	4.9623	2.8027	2.8027	2.1760	2.1760	1.1072	1.1072	2.1958	2.1896	2.1896
C5	5.3070	3.9182	2.5529	1.5380		6.2791	4.2306	4.2306	2.7868	2.7868	2.1765	2.1765	1.1037	1.1050	1.1050
H6	1.3537	2.4184	3.7550	4.9623	6.2791		2.6633	2.6633	4.0312	4.0312	5.0972	5.0972	7.1450	6.4843	6.4843
H7	2.4445	1.1030	2.1787	2.8027	4.2306	2.6633		1.7978	3.0884	2.5178	2.5716	3.1315	4.9216	4.4433	4.7911
H8	2.4445	1.1030	2.1787	2.8027	4.2306	2.6633	1.7978		2.5178	3.0884	3.1315	2.5716	4.9216	4.7911	4.4433
H9	2.9129	2.1689	1.1072	2.1760	2.7868	4.0312	3.0884	2.5178		1.7793	3.0881	2.5251	3.8019	3.1475	2.5939
H10	2.9129	2.1689	1.1072	2.1760	2.7868	4.0312	2.5178	3.0884	1.7793		2.5251	3.0881	3.8019	2.5939	3.1475
H11	4.4819	2.7714	2.1716	1.1072	2.1765	5.0972	2.5716	3.1315	3.0881	2.5251		1.7761	2.5240	2.5375	3.1003
H12	4.4819	2.7714	2.1716	1.1072	2.1765	5.0972	3.1315	2.5716	2.5251	3.0881	1.7761		2.5240	3.1003	2.5375
H13	6.2705	4.7354	3.5169	2.1958	1.1037	7.1450	4.9216	4.9216	3.8019	3.8019	2.5240	2.5240		1.7859	1.7859
H14	5.4263	4.2392	2.8150	2.1896	1.1050	6.4843	4.4433	4.7911	3.1475	2.5939	2.5375	3.1003	1.7859		1.7864
H15	5.4263	4.2392	2.8150	2.1896	1.1050	6.4843	4.7911	4.4433	2.5939	3.1475	3.1003	2.5375	1.7859	1.7864

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.858	S1	C2	H7	109.055
S1	C2	H8	109.055	C2	S1	H6	96.765
C2	C3	C4	111.915	C2	C3	H9	109.330
C2	C3	H10	109.330	C3	C2	H7	110.342
C3	C2	H8	110.342	C3	C4	C5	112.170
C3	C4	H11	109.264	C3	C4	H12	109.264
C4	C3	H9	109.602	C4	C3	H10	109.602
C4	C5	H13	111.383	C4	C5	H14	110.815
C4	C5	H15	110.815	C5	C4	H11	109.663
C5	C4	H12	109.663	H7	C2	H8	109.162
H9	C3	H10	106.934	H11	C4	H12	106.663
H13	C5	H14	107.910	H13	C5	H15	107.910
H14	C5	H15	107.866

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

using model chemistry: MP4=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ

States and conformations

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