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	hartrees
Energy at 0K	-555.851658
Energy at 298.15K
HF Energy	-554.900422
Nuclear repulsion energy	223.623851

Atom	x (Å)	y (Å)	z (Å)
S1	1.381	-1.844	0.000
C2	-0.234	-0.986	0.000
C3	0.000	0.520	0.000
C4	-1.310	1.306	0.000
C5	-1.080	2.814	0.000
H6	0.902	-3.095	0.000
H7	-0.797	-1.279	0.885
H8	-0.797	-1.279	-0.885
H9	0.592	0.795	-0.877
H10	0.592	0.795	0.877
H11	-1.900	1.023	0.876
H12	-1.900	1.023	-0.876
H13	-2.023	3.361	0.000
H14	-0.514	3.122	0.881
H15	-0.514	3.122	-0.881

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8289	2.7383	4.1428	5.2688	1.3394	2.4181	2.4181	2.8914	2.8914	4.4447	4.4447	6.2199	5.3882	5.3882
C2	1.8289		1.5240	2.5315	3.8933	2.3957	1.0893	1.0893	2.1503	2.1503	2.7531	2.7531	4.7009	4.2106	4.2106
C3	2.7383	1.5240		1.5271	2.5357	3.7262	2.1579	2.1579	1.0935	1.0935	2.1518	2.1518	3.4878	2.7947	2.7947
C4	4.1428	2.5315	1.5271		1.5261	4.9254	2.7799	2.7799	2.1555	2.1555	1.0935	1.0935	2.1758	2.1699	2.1699
C5	5.2688	3.8933	2.5357	1.5261		6.2331	4.1978	4.1978	2.7643	2.7643	2.1562	2.1562	1.0903	1.0916	1.0916
H6	1.3394	2.3957	3.7262	4.9254	6.2331		2.6396	2.6396	4.0002	4.0002	5.0575	5.0575	7.0881	6.4370	6.4370
H7	2.4181	1.0893	2.1579	2.7799	4.1978	2.6396		1.7697	3.0559	2.4968	2.5529	3.1012	4.8806	4.4104	4.7509
H8	2.4181	1.0893	2.1579	2.7799	4.1978	2.6396	1.7697		2.4968	3.0559	3.1012	2.5529	4.8806	4.7509	4.4104
H9	2.8914	2.1503	1.0935	2.1555	2.7643	4.0002	3.0559	2.4968		1.7545	3.0554	2.5024	3.7673	3.1191	2.5762
H10	2.8914	2.1503	1.0935	2.1555	2.7643	4.0002	2.4968	3.0559	1.7545		2.5024	3.0554	3.7673	2.5762	3.1191
H11	4.4447	2.7531	2.1518	1.0935	2.1562	5.0575	2.5529	3.1012	3.0554	2.5024		1.7520	2.4999	2.5152	3.0683
H12	4.4447	2.7531	2.1518	1.0935	2.1562	5.0575	3.1012	2.5529	2.5024	3.0554	1.7520		2.4999	3.0683	2.5152
H13	6.2199	4.7009	3.4878	2.1758	1.0903	7.0881	4.8806	4.8806	3.7673	3.7673	2.4999	2.4999		1.7640	1.7640
H14	5.3882	4.2106	2.7947	2.1699	1.0916	6.4370	4.4104	4.7509	3.1191	2.5762	2.5152	3.0683	1.7640		1.7627
H15	5.3882	4.2106	2.7947	2.1699	1.0916	6.4370	4.7509	4.4104	2.5762	3.1191	3.0683	2.5152	1.7640	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.174	S1	C2	H7	109.283
S1	C2	H8	109.283	C2	S1	H6	97.038
C2	C3	C4	112.136	C2	C3	H9	109.370
C2	C3	H10	109.370	C3	C2	H7	110.215
C3	C2	H8	110.215	C3	C4	C5	112.300
C3	C4	H11	109.270	C3	C4	H12	109.270
C4	C3	H9	109.563	C4	C3	H10	109.563
C4	C5	H13	111.439	C4	C5	H14	110.889
C4	C5	H15	110.889	C5	C4	H11	109.683
C5	C4	H12	109.683	H7	C2	H8	108.651
H9	C3	H10	106.687	H11	C4	H12	106.463
H13	C5	H14	107.892	H13	C5	H15	107.892
H14	C5	H15	107.686

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

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

States and conformations

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