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	hartrees
Energy at 0K	-555.718346
Energy at 298.15K
HF Energy	-554.846274
Nuclear repulsion energy	221.538372

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.861	0.000
C2	-0.244	-0.992	0.000
C3	0.000	0.524	0.000
C4	-1.318	1.318	0.000
C5	-1.080	2.838	0.000
H6	0.900	-3.124	0.000
H7	-0.810	-1.289	0.899
H8	-0.810	-1.289	-0.899
H9	0.599	0.799	-0.890
H10	0.599	0.799	0.890
H11	-1.916	1.035	0.888
H12	-1.916	1.035	-0.888
H13	-2.034	3.394	0.000
H14	-0.507	3.146	0.894
H15	-0.507	3.146	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8518	2.7611	4.1770	5.3096	1.3549	2.4451	2.4451	2.9145	2.9145	4.4844	4.4844	6.2732	5.4293	5.4293
C2	1.8518		1.5349	2.5472	3.9199	2.4199	1.1030	1.1030	2.1697	2.1697	2.7730	2.7730	4.7372	4.2414	4.2414
C3	2.7611	1.5349		1.5389	2.5541	3.7572	2.1794	2.1794	1.1074	1.1074	2.1726	2.1726	3.5182	2.8166	2.8166
C4	4.1770	2.5472	1.5389		1.5385	4.9651	2.8041	2.8041	2.1767	2.1767	1.1075	1.1075	2.1962	2.1906	2.1906
C5	5.3096	3.9199	2.5541	1.5385		6.2824	4.2325	4.2325	2.7879	2.7879	2.1770	2.1770	1.1042	1.1054	1.1054
H6	1.3549	2.4199	3.7572	4.9651	6.2824		2.6642	2.6642	4.0336	4.0336	5.1001	5.1001	7.1483	6.4881	6.4881
H7	2.4451	1.1030	2.1794	2.8041	4.2325	2.6642		1.7978	3.0892	2.5186	2.5734	3.1332	4.9234	4.4456	4.7933
H8	2.4451	1.1030	2.1794	2.8041	4.2325	2.6642	1.7978		2.5186	3.0892	3.1332	2.5734	4.9234	4.7933	4.4456
H9	2.9145	2.1697	1.1074	2.1767	2.7879	4.0336	3.0892	2.5186		1.7797	3.0891	2.5260	3.8032	3.1489	2.5953
H10	2.9145	2.1697	1.1074	2.1767	2.7879	4.0336	2.5186	3.0892	1.7797		2.5260	3.0891	3.8032	2.5953	3.1489
H11	4.4844	2.7730	2.1726	1.1075	2.1770	5.1001	2.5734	3.1332	3.0891	2.5260		1.7767	2.5241	2.5384	3.1013
H12	4.4844	2.7730	2.1726	1.1075	2.1770	5.1001	3.1332	2.5734	2.5260	3.0891	1.7767		2.5241	3.1013	2.5384
H13	6.2732	4.7372	3.5182	2.1962	1.1042	7.1483	4.9234	4.9234	3.8032	3.8032	2.5241	2.5241		1.7866	1.7866
H14	5.4293	4.2414	2.8166	2.1906	1.1054	6.4881	4.4456	4.7933	3.1489	2.5953	2.5384	3.1013	1.7866		1.7871
H15	5.4293	4.2414	2.8166	2.1906	1.1054	6.4881	4.7933	4.4456	2.5953	3.1489	3.1013	2.5384	1.7866	1.7871

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	108.873	S1	C2	H7	109.038
S1	C2	H8	109.038	C2	S1	H6	96.764
C2	C3	C4	111.929	C2	C3	H9	109.330
C2	C3	H10	109.330	C3	C2	H7	110.349
C3	C2	H8	110.349	C3	C4	C5	112.183
C3	C4	H11	109.273	C3	C4	H12	109.273
C4	C3	H9	109.595	C4	C3	H10	109.595
C4	C5	H13	111.355	C4	C5	H14	110.829
C4	C5	H15	110.829	C5	C4	H11	109.647
C5	C4	H12	109.647	H7	C2	H8	109.165
H9	C3	H10	106.932	H11	C4	H12	106.662
H13	C5	H14	107.913	H13	C5	H15	107.913
H14	C5	H15	107.860

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

using model chemistry: CCSD(T)=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: CCSD(T)=FULL/aug-cc-pVDZ

States and conformations

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