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	hartrees
Energy at 0K	-556.084026
Energy at 298.15K
HF Energy	-554.892801
Nuclear repulsion energy	224.386221

Atom	x (Å)	y (Å)	z (Å)
S1	1.387	-1.828	0.000
C2	-0.224	-0.985	0.000
C3	0.000	0.519	0.000
C4	-1.314	1.290	0.000
C5	-1.096	2.798	0.000
H6	0.922	-3.079	0.000
H7	-0.784	-1.281	0.883
H8	-0.784	-1.281	-0.883
H9	0.588	0.798	-0.876
H10	0.588	0.798	0.876
H11	-1.901	1.003	0.874
H12	-1.901	1.003	-0.874
H13	-2.041	3.336	0.000
H14	-0.535	3.109	0.879
H15	-0.535	3.109	-0.879

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8175	2.7258	4.1252	5.2497	1.3351	2.4067	2.4067	2.8808	2.8808	4.4255	4.4255	6.1980	5.3701	5.3701
C2	1.8175		1.5209	2.5235	3.8823	2.3871	1.0870	1.0870	2.1464	2.1464	2.7443	2.7443	4.6880	4.1995	4.1995
C3	2.7258	1.5209		1.5238	2.5287	3.7146	2.1526	2.1526	1.0914	1.0914	2.1474	2.1474	3.4789	2.7872	2.7872
C4	4.1252	2.5235	1.5238		1.5229	4.9088	2.7698	2.7698	2.1515	2.1515	1.0912	1.0912	2.1710	2.1654	2.1654
C5	5.2497	3.8823	2.5287	1.5229		6.2140	4.1845	4.1845	2.7575	2.7575	2.1518	2.1518	1.0875	1.0889	1.0889
H6	1.3351	2.3871	3.7146	4.9088	6.2140		2.6319	2.6319	3.9891	3.9891	5.0399	5.0399	7.0668	6.4183	6.4183
H7	2.4067	1.0870	2.1526	2.7698	4.1845	2.6319		1.7667	3.0495	2.4909	2.5423	3.0907	4.8656	4.3971	4.7372
H8	2.4067	1.0870	2.1526	2.7698	4.1845	2.6319	1.7667		2.4909	3.0495	3.0907	2.5423	4.8656	4.7372	4.3971
H9	2.8808	2.1464	1.0914	2.1515	2.7575	3.9891	3.0495	2.4909		1.7519	3.0496	2.4973	3.7581	3.1118	2.5696
H10	2.8808	2.1464	1.0914	2.1515	2.7575	3.9891	2.4909	3.0495	1.7519		2.4973	3.0496	3.7581	2.5696	3.1118
H11	4.4255	2.7443	2.1474	1.0912	2.1518	5.0399	2.5423	3.0907	3.0496	2.4973		1.7486	2.4951	2.5102	3.0620
H12	4.4255	2.7443	2.1474	1.0912	2.1518	5.0399	3.0907	2.5423	2.4973	3.0496	1.7486		2.4951	3.0620	2.5102
H13	6.1980	4.6880	3.4789	2.1710	1.0875	7.0668	4.8656	4.8656	3.7581	3.7581	2.4951	2.4951		1.7591	1.7591
H14	5.3701	4.1995	2.7872	2.1654	1.0889	6.4183	4.3971	4.7372	3.1118	2.5696	2.5102	3.0620	1.7591		1.7582
H15	5.3701	4.1995	2.7872	2.1654	1.0889	6.4183	4.7372	4.3971	2.5696	3.1118	3.0620	2.5102	1.7591	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.151	S1	C2	H7	109.323
S1	C2	H8	109.323	C2	S1	H6	97.251
C2	C3	C4	111.954	C2	C3	H9	109.403
C2	C3	H10	109.403	C3	C2	H7	110.157
C3	C2	H8	110.157	C3	C4	C5	112.196
C3	C4	H11	109.287	C3	C4	H12	109.287
C4	C3	H9	109.595	C4	C3	H10	109.595
C4	C5	H13	111.457	C4	C5	H14	110.920
C4	C5	H15	110.920	C5	C4	H11	109.705
C5	C4	H12	109.705	H7	C2	H8	108.712
H9	C3	H10	106.753	H11	C4	H12	106.495
H13	C5	H14	107.855	H13	C5	H15	107.855
H14	C5	H15	107.674

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

using model chemistry: MP3=FULL/6-311+G(3df,2p)

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: MP3=FULL/6-311+G(3df,2p)

States and conformations

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