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	hartrees
Energy at 0K	-555.699015
Energy at 298.15K
HF Energy	-554.845969
Nuclear repulsion energy	221.229083

Atom	x (Å)	y (Å)	z (Å)
S1	1.395	-1.864	0.000
C2	-0.242	-0.992	0.000
C3	0.000	0.526	0.000
C4	-1.321	1.319	0.000
C5	-1.087	2.841	0.000
H6	0.901	-3.127	0.000
H7	-0.808	-1.290	0.900
H8	-0.808	-1.290	-0.900
H9	0.599	0.802	-0.891
H10	0.599	0.802	0.891
H11	-1.919	1.034	0.889
H12	-1.919	1.034	-0.889
H13	-2.043	3.395	0.000
H14	-0.514	3.151	0.894
H15	-0.514	3.151	-0.894

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8549	2.7674	4.1843	5.3194	1.3566	2.4479	2.4479	2.9217	2.9217	4.4913	4.4913	6.2835	5.4399	5.4399
C2	1.8549		1.5367	2.5500	3.9245	2.4217	1.1041	1.1041	2.1722	2.1722	2.7759	2.7759	4.7423	4.2465	4.2465
C3	2.7674	1.5367		1.5408	2.5573	3.7624	2.1819	2.1819	1.1084	1.1084	2.1750	2.1750	3.5224	2.8202	2.8202
C4	4.1843	2.5500	1.5408		1.5401	4.9699	2.8070	2.8070	2.1790	2.1790	1.1085	1.1085	2.1986	2.1928	2.1928
C5	5.3194	3.9245	2.5573	1.5401		6.2901	4.2371	4.2371	2.7913	2.7913	2.1790	2.1790	1.1052	1.1065	1.1065
H6	1.3566	2.4217	3.7624	4.9699	6.2901		2.6647	2.6647	4.0403	4.0403	5.1041	5.1041	7.1558	6.4970	6.4970
H7	2.4479	1.1041	2.1819	2.8070	4.2371	2.6647		1.7992	3.0925	2.5217	2.5760	3.1361	4.9285	4.4507	4.7987
H8	2.4479	1.1041	2.1819	2.8070	4.2371	2.6647	1.7992		2.5217	3.0925	3.1361	2.5760	4.9285	4.7987	4.4507
H9	2.9217	2.1722	1.1084	2.1790	2.7913	4.0403	3.0925	2.5217		1.7812	3.0923	2.5288	3.8076	3.1528	2.5989
H10	2.9217	2.1722	1.1084	2.1790	2.7913	4.0403	2.5217	3.0925	1.7812		2.5288	3.0923	3.8076	2.5989	3.1528
H11	4.4913	2.7759	2.1750	1.1085	2.1790	5.1041	2.5760	3.1361	3.0923	2.5288		1.7782	2.5265	2.5408	3.1042
H12	4.4913	2.7759	2.1750	1.1085	2.1790	5.1041	3.1361	2.5760	2.5288	3.0923	1.7782		2.5265	3.1042	2.5408
H13	6.2835	4.7423	3.5224	2.1986	1.1052	7.1558	4.9285	4.9285	3.8076	3.8076	2.5265	2.5265		1.7881	1.7881
H14	5.4399	4.2465	2.8202	2.1928	1.1065	6.4970	4.4507	4.7987	3.1528	2.5989	2.5408	3.1042	1.7881		1.7888
H15	5.4399	4.2465	2.8202	2.1928	1.1065	6.4970	4.7987	4.4507	2.5989	3.1528	3.1042	2.5408	1.7881	1.7888

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.005	S1	C2	H7	108.980
S1	C2	H8	108.980	C2	S1	H6	96.657
C2	C3	C4	111.909	C2	C3	H9	109.346
C2	C3	H10	109.346	C3	C2	H7	110.357
C3	C2	H8	110.357	C3	C4	C5	112.207
C3	C4	H11	109.278	C3	C4	H12	109.278
C4	C3	H9	109.591	C4	C3	H10	109.591
C4	C5	H13	111.369	C4	C5	H14	110.833
C4	C5	H15	110.833	C5	C4	H11	109.633
C5	C4	H12	109.633	H7	C2	H8	109.132
H9	C3	H10	106.928	H11	C4	H12	106.654
H13	C5	H14	107.899	H13	C5	H15	107.899
H14	C5	H15	107.866

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

using model chemistry: QCISD(T)/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: QCISD(T)/aug-cc-pVDZ

States and conformations

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