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	hartrees
Energy at 0K	-555.666363
Energy at 298.15K
HF Energy	-554.837154
Nuclear repulsion energy	221.854299

Atom	x (Å)	y (Å)	z (Å)
S1	1.388	-1.861	0.000
C2	-0.236	-0.991	0.000
C3	0.000	0.524	0.000
C4	-1.314	1.318	0.000
C5	-1.082	2.835	0.000
H6	0.884	-3.115	0.000
H7	-0.812	-1.285	0.896
H8	-0.812	-1.285	-0.896
H9	0.601	0.801	-0.889
H10	0.601	0.801	0.889
H11	-1.913	1.033	0.888
H12	-1.913	1.033	-0.888
H13	-2.037	3.389	0.000
H14	-0.508	3.145	0.893
H15	-0.508	3.145	-0.893

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8424	2.7596	4.1724	5.3059	1.3512	2.4441	2.4441	2.9154	2.9154	4.4789	4.4789	6.2687	5.4275	5.4275
C2	1.8424		1.5328	2.5481	3.9179	2.4018	1.1054	1.1054	2.1684	2.1684	2.7742	2.7742	4.7357	4.2399	4.2399
C3	2.7596	1.5328		1.5353	2.5516	3.7451	2.1760	2.1760	1.1084	1.1084	2.1696	2.1696	3.5155	2.8155	2.8155
C4	4.1724	2.5481	1.5353		1.5343	4.9485	2.7987	2.7987	2.1735	2.1735	1.1085	1.1085	2.1936	2.1874	2.1874
C5	5.3059	3.9179	2.5516	1.5343		6.2665	4.2250	4.2250	2.7851	2.7851	2.1740	2.1740	1.1044	1.1058	1.1058
H6	1.3512	2.4018	3.7451	4.9485	6.2665		2.6514	2.6514	4.0262	4.0262	5.0814	5.0814	7.1303	6.4753	6.4753
H7	2.4441	1.1054	2.1760	2.7987	4.2250	2.6514		1.7927	3.0882	2.5197	2.5663	3.1256	4.9146	4.4407	4.7877
H8	2.4441	1.1054	2.1760	2.7987	4.2250	2.6514	1.7927		2.5197	3.0882	3.1256	2.5663	4.9146	4.7877	4.4407
H9	2.9154	2.1684	1.1084	2.1735	2.7851	4.0262	3.0882	2.5197		1.7784	3.0873	2.5245	3.8007	3.1465	2.5930
H10	2.9154	2.1684	1.1084	2.1735	2.7851	4.0262	2.5197	3.0882	1.7784		2.5245	3.0873	3.8007	2.5930	3.1465
H11	4.4789	2.7742	2.1696	1.1085	2.1740	5.0814	2.5663	3.1256	3.0873	2.5245		1.7758	2.5210	2.5368	3.0996
H12	4.4789	2.7742	2.1696	1.1085	2.1740	5.0814	3.1256	2.5663	2.5245	3.0873	1.7758		2.5210	3.0996	2.5368
H13	6.2687	4.7357	3.5155	2.1936	1.1044	7.1303	4.9146	4.9146	3.8007	3.8007	2.5210	2.5210		1.7872	1.7872
H14	5.4275	4.2399	2.8155	2.1874	1.1058	6.4753	4.4407	4.7877	3.1465	2.5930	2.5368	3.0996	1.7872		1.7862
H15	5.4275	4.2399	2.8155	2.1874	1.1058	6.4753	4.7877	4.4407	2.5930	3.1465	3.0996	2.5368	1.7872	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.348	S1	C2	H7	109.468
S1	C2	H8	109.468	C2	S1	H6	96.324
C2	C3	C4	112.301	C2	C3	H9	109.309
C2	C3	H10	109.309	C3	C2	H7	110.084
C3	C2	H8	110.084	C3	C4	C5	112.450
C3	C4	H11	109.234	C3	C4	H12	109.234
C4	C3	H9	109.539	C4	C3	H10	109.539
C4	C5	H13	111.425	C4	C5	H14	110.847
C4	C5	H15	110.847	C5	C4	H11	109.645
C5	C4	H12	109.645	H7	C2	H8	108.370
H9	C3	H10	106.683	H11	C4	H12	106.452
H13	C5	H14	107.921	H13	C5	H15	107.921
H14	C5	H15	107.731

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

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

States and conformations

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