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	hartrees
Energy at 0K	-555.828012
Energy at 298.15K
HF Energy	-554.881910
Nuclear repulsion energy	222.868827

Atom	x (Å)	y (Å)	z (Å)
S1	1.377	-1.863	0.000
C2	-0.244	-0.984	0.000
C3	0.000	0.522	0.000
C4	-1.305	1.320	0.000
C5	-1.064	2.830	0.000
H6	0.869	-3.108	0.000
H7	-0.809	-1.268	0.889
H8	-0.809	-1.268	-0.889
H9	0.591	0.795	-0.882
H10	0.591	0.795	0.882
H11	-1.896	1.043	0.880
H12	-1.896	1.043	-0.880
H13	-2.006	3.383	0.000
H14	-0.495	3.131	0.885
H15	-0.495	3.131	-0.885

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8436	2.7537	4.1616	5.2895	1.3448	2.4338	2.4338	2.9084	2.9084	4.4643	4.4643	6.2422	5.4062	5.4062
C2	1.8436		1.5252	2.5361	3.9008	2.3981	1.0917	1.0917	2.1533	2.1533	2.7591	2.7591	4.7091	4.2164	4.2164
C3	2.7537	1.5252		1.5292	2.5413	3.7326	2.1566	2.1566	1.0959	1.0959	2.1543	2.1543	3.4945	2.7993	2.7993
C4	4.1616	2.5361	1.5292		1.5293	4.9326	2.7811	2.7811	2.1553	2.1553	1.0961	1.0961	2.1794	2.1724	2.1724
C5	5.2895	3.9008	2.5413	1.5293		6.2446	4.2014	4.2014	2.7670	2.7670	2.1589	2.1589	1.0930	1.0939	1.0939
H6	1.3448	2.3981	3.7326	4.9326	6.2446		2.6442	2.6442	4.0109	4.0109	5.0646	5.0646	7.0995	6.4476	6.4476
H7	2.4338	1.0917	2.1566	2.7811	4.2014	2.6442		1.7785	3.0583	2.4933	2.5540	3.1072	4.8846	4.4108	4.7541
H8	2.4338	1.0917	2.1566	2.7811	4.2014	2.6442	1.7785		2.4933	3.0583	3.1072	2.5540	4.8846	4.7541	4.4108
H9	2.9084	2.1533	1.0959	2.1553	2.7670	4.0109	3.0583	2.4933		1.7637	3.0578	2.4989	3.7711	3.1237	2.5763
H10	2.9084	2.1533	1.0959	2.1553	2.7670	4.0109	2.4933	3.0583	1.7637		2.4989	3.0578	3.7711	2.5763	3.1237
H11	4.4643	2.7591	2.1543	1.0961	2.1589	5.0646	2.5540	3.1072	3.0578	2.4989		1.7608	2.5027	2.5147	3.0723
H12	4.4643	2.7591	2.1543	1.0961	2.1589	5.0646	3.1072	2.5540	2.4989	3.0578	1.7608		2.5027	3.0723	2.5147
H13	6.2422	4.7091	3.4945	2.1794	1.0930	7.0995	4.8846	4.8846	3.7711	3.7711	2.5027	2.5027		1.7693	1.7693
H14	5.4062	4.2164	2.7993	2.1724	1.0939	6.4476	4.4108	4.7541	3.1237	2.5763	2.5147	3.0723	1.7693		1.7690
H15	5.4062	4.2164	2.7993	2.1724	1.0939	6.4476	4.7541	4.4108	2.5763	3.1237	3.0723	2.5147	1.7693	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.290	S1	C2	H7	109.336
S1	C2	H8	109.336	C2	S1	H6	96.293
C2	C3	C4	112.257	C2	C3	H9	109.384
C2	C3	H10	109.384	C3	C2	H7	109.887
C3	C2	H8	109.887	C3	C4	C5	112.386
C3	C4	H11	109.176	C3	C4	H12	109.176
C4	C3	H9	109.262	C4	C3	H10	109.262
C4	C5	H13	111.341	C4	C5	H14	110.726
C4	C5	H15	110.726	C5	C4	H11	109.535
C5	C4	H12	109.535	H7	C2	H8	109.089
H9	C3	H10	107.159	H11	C4	H12	106.877
H13	C5	H14	108.003	H13	C5	H15	108.003
H14	C5	H15	107.911

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

using model chemistry: CCSD(T)=FULL/TZVP

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/TZVP

States and conformations

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