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	hartrees
Energy at 0K	-555.635570
Energy at 298.15K
HF Energy	-554.824108
Nuclear repulsion energy	222.852709

Atom	x (Å)	y (Å)	z (Å)
S1	1.391	-1.853	0.000
C2	-0.228	-0.987	0.000
C3	0.000	0.524	0.000
C4	-1.316	1.308	0.000
C5	-1.095	2.823	0.000
H6	0.894	-3.094	0.000
H7	-0.795	-1.277	0.888
H8	-0.795	-1.277	-0.888
H9	0.589	0.804	-0.881
H10	0.589	0.804	0.881
H11	-1.905	1.023	0.880
H12	-1.905	1.023	-0.880
H13	-2.045	3.363	0.000
H14	-0.530	3.133	0.884
H15	-0.530	3.133	-0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8359	2.7544	4.1622	5.2961	1.3375	2.4290	2.4290	2.9120	2.9120	4.4625	4.4625	6.2459	5.4158	5.4158
C2	1.8359		1.5286	2.5407	3.9082	2.3870	1.0924	1.0924	2.1571	2.1571	2.7623	2.7623	4.7144	4.2247	4.2247
C3	2.7544	1.5286		1.5320	2.5465	3.7275	2.1593	2.1593	1.0963	1.0963	2.1570	2.1570	3.4984	2.8048	2.8048
C4	4.1622	2.5407	1.5320		1.5312	4.9264	2.7823	2.7823	2.1589	2.1589	1.0965	1.0965	2.1799	2.1744	2.1744
C5	5.2961	3.9082	2.5465	1.5312		6.2431	4.2057	4.2057	2.7729	2.7729	2.1616	2.1616	1.0927	1.0937	1.0937
H6	1.3375	2.3870	3.7275	4.9264	6.2431		2.6353	2.6353	4.0086	4.0086	5.0561	5.0561	7.0945	6.4488	6.4488
H7	2.4290	1.0924	2.1593	2.7823	4.2057	2.6353		1.7753	3.0616	2.4991	2.5538	3.1056	4.8861	4.4172	4.7594
H8	2.4290	1.0924	2.1593	2.7823	4.2057	2.6353	1.7753		2.4991	3.0616	3.1056	2.5538	4.8861	4.7594	4.4172
H9	2.9120	2.1571	1.0963	2.1589	2.7729	4.0086	3.0616	2.4991		1.7621	3.0611	2.5042	3.7764	3.1291	2.5836
H10	2.9120	2.1571	1.0963	2.1589	2.7729	4.0086	2.4991	3.0616	1.7621		2.5042	3.0611	3.7764	2.5836	3.1291
H11	4.4625	2.7623	2.1570	1.0965	2.1616	5.0561	2.5538	3.1056	3.0611	2.5042		1.7591	2.5034	2.5183	3.0745
H12	4.4625	2.7623	2.1570	1.0965	2.1616	5.0561	3.1056	2.5538	2.5042	3.0611	1.7591		2.5034	3.0745	2.5183
H13	6.2459	4.7144	3.4984	2.1799	1.0927	7.0945	4.8861	4.8861	3.7764	3.7764	2.5034	2.5034		1.7690	1.7690
H14	5.4158	4.2247	2.8048	2.1744	1.0937	6.4488	4.4172	4.7594	3.1291	2.5836	2.5183	3.0745	1.7690		1.7685
H15	5.4158	4.2247	2.8048	2.1744	1.0937	6.4488	4.7594	4.4172	2.5836	3.1291	3.0745	2.5183	1.7690	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C3	109.566	S1	C2	H7	109.456
S1	C2	H8	109.456	C2	S1	H6	96.293
C2	C3	C4	112.222	C2	C3	H9	109.424
C2	C3	H10	109.424	C3	C2	H7	109.824
C3	C2	H8	109.824	C3	C4	C5	112.468
C3	C4	H11	109.179	C3	C4	H12	109.179
C4	C3	H9	109.332	C4	C3	H10	109.332
C4	C5	H13	111.255	C4	C5	H14	110.757
C4	C5	H15	110.757	C5	C4	H11	109.583
C5	C4	H12	109.583	H7	C2	H8	108.697
H9	C3	H10	106.966	H11	C4	H12	106.680
H13	C5	H14	108.020	H13	C5	H15	108.020
H14	C5	H15	107.903

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

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**

States and conformations

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