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	hartrees
Energy at 0K	-556.083925
Energy at 298.15K
HF Energy	-554.899572
Nuclear repulsion energy	224.313710

Atom	x (Å)	y (Å)	z (Å)
S1	1.379	-1.836	0.000
C2	-0.231	-0.986	0.000
C3	0.000	0.518	0.000
C4	-1.308	1.300	0.000
C5	-1.081	2.806	0.000
H6	0.908	-3.082	0.000
H7	-0.791	-1.278	0.882
H8	-0.791	-1.278	-0.882
H9	0.589	0.793	-0.874
H10	0.589	0.793	0.874
H11	-1.895	1.017	0.873
H12	-1.895	1.017	-0.873
H13	-2.022	3.349	0.000
H14	-0.517	3.112	0.878
H15	-0.517	3.112	-0.878

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8211	2.7284	4.1300	5.2539	1.3316	2.4084	2.4084	2.8811	2.8811	4.4303	4.4303	6.2012	5.3716	5.3716
C2	1.8211		1.5216	2.5268	3.8861	2.3856	1.0849	1.0849	2.1450	2.1450	2.7467	2.7467	4.6905	4.2009	4.2009
C3	2.7284	1.5216		1.5242	2.5307	3.7126	2.1518	2.1518	1.0894	1.0894	2.1457	2.1457	3.4791	2.7873	2.7873
C4	4.1300	2.5268	1.5242		1.5234	4.9104	2.7733	2.7733	2.1496	2.1496	1.0894	1.0894	2.1701	2.1637	2.1637
C5	5.2539	3.8861	2.5307	1.5234		6.2149	4.1886	4.1886	2.7579	2.7579	2.1507	2.1507	1.0862	1.0876	1.0876
H6	1.3316	2.3856	3.7126	4.9104	6.2149		2.6305	2.6305	3.9848	3.9848	5.0424	5.0424	7.0671	6.4163	6.4163
H7	2.4084	1.0849	2.1518	2.7733	4.1886	2.6305		1.7639	3.0461	2.4888	2.5472	3.0933	4.8689	4.3989	4.7380
H8	2.4084	1.0849	2.1518	2.7733	4.1886	2.6305	1.7639		2.4888	3.0461	3.0933	2.5472	4.8689	4.7380	4.3989
H9	2.8811	2.1450	1.0894	2.1496	2.7579	3.9848	3.0461	2.4888		1.7489	3.0455	2.4942	3.7569	3.1104	2.5696
H10	2.8811	2.1450	1.0894	2.1496	2.7579	3.9848	2.4888	3.0461	1.7489		2.4942	3.0455	3.7569	2.5696	3.1104
H11	4.4303	2.7467	2.1457	1.0894	2.1507	5.0424	2.5472	3.0933	3.0455	2.4942		1.7463	2.4934	2.5074	3.0586
H12	4.4303	2.7467	2.1457	1.0894	2.1507	5.0424	3.0933	2.5472	2.4942	3.0455	1.7463		2.4934	3.0586	2.5074
H13	6.2012	4.6905	3.4791	2.1701	1.0862	7.0671	4.8689	4.8689	3.7569	3.7569	2.4934	2.4934		1.7580	1.7580
H14	5.3716	4.2009	2.7873	2.1637	1.0876	6.4163	4.3989	4.7380	3.1104	2.5696	2.5074	3.0586	1.7580		1.7567
H15	5.3716	4.2009	2.7873	2.1637	1.0876	6.4163	4.7380	4.3989	2.5696	3.1104	3.0586	2.5074	1.7580	1.7567

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.089	S1	C2	H7	109.316
S1	C2	H8	109.316	C2	S1	H6	97.126
C2	C3	C4	112.119	C2	C3	H9	109.360
C2	C3	H10	109.360	C3	C2	H7	110.168
C3	C2	H8	110.168	C3	C4	C5	112.278
C3	C4	H11	109.239	C3	C4	H12	109.239
C4	C3	H9	109.541	C4	C3	H10	109.541
C4	C5	H13	111.427	C4	C5	H14	110.826
C4	C5	H15	110.826	C5	C4	H11	109.683
C5	C4	H12	109.683	H7	C2	H8	108.766
H9	C3	H10	106.776	H11	C4	H12	106.553
H13	C5	H14	107.944	H13	C5	H15	107.944
H14	C5	H15	107.726

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

using model chemistry: MP3=FULL/Def2TZVPP

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/Def2TZVPP

States and conformations

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