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	hartrees
Energy at 0K	-516.364392
Energy at 298.15K
HF Energy	-515.787659
Nuclear repulsion energy	170.345487

Atom	x (Å)	y (Å)	z (Å)
C1	-0.415	0.378	0.000
S2	0.056	-1.388	0.000
H3	-1.508	0.343	0.000
H4	1.372	-1.167	0.000
C5	0.056	1.092	1.262
C6	0.056	1.092	-1.262
H7	1.146	1.119	1.300
H8	1.146	1.119	-1.300
H9	-0.308	2.122	1.267
H10	-0.304	0.590	2.158
H11	-0.308	2.122	-1.267
H12	-0.304	0.590	-2.158

	C1	S2	H3	H4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.8282	1.0929	2.3621	1.5241	1.5241	2.1629	2.1629	2.1578	2.1711	2.1578	2.1711
S2	1.8282		2.3326	1.3345	2.7827	2.7827	3.0278	3.0278	3.7492	2.9492	3.7492	2.9492
H3	1.0929	2.3326		3.2510	2.1439	2.1439	3.0555	3.0555	2.4917	2.4832	2.4917	2.4832
H4	2.3621	1.3345	3.2510		2.9026	2.9026	2.6394	2.6394	3.9035	3.2478	3.9035	3.2478
C5	1.5241	2.7827	2.1439	2.9026		2.5233	1.0917	2.7844	1.0919	1.0885	2.7543	3.4749
C6	1.5241	2.7827	2.1439	2.9026	2.5233		2.7844	1.0917	2.7543	3.4749	1.0919	1.0885
H7	2.1629	3.0278	3.0555	2.6394	1.0917	2.7844		2.6002	1.7663	1.7662	3.1158	3.7870
H8	2.1629	3.0278	3.0555	2.6394	2.7844	1.0917	2.6002		3.1158	3.7870	1.7663	1.7662
H9	2.1578	3.7492	2.4917	3.9035	1.0919	2.7543	1.7663	3.1158		1.7723	2.5339	3.7519
H10	2.1711	2.9492	2.4832	3.2478	1.0885	3.4749	1.7662	3.7870	1.7723		3.7519	4.3158
H11	2.1578	3.7492	2.4917	3.9035	2.7543	1.0919	3.1158	1.7663	2.5339	3.7519		1.7723
H12	2.1711	2.9492	2.4832	3.2478	3.4749	1.0885	3.7870	1.7662	3.7519	4.3158	1.7723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H4	95.365	C1	C5	H7	110.458
C1	C5	H9	110.049	C1	C5	H10	111.311
C1	C6	H8	110.458	C1	C6	H11	110.049
C1	C6	H12	111.311	S2	C1	H3	103.079
S2	C1	C5	111.896	S2	C1	C6	111.896
H3	C1	C5	108.898	H3	C1	C6	108.898
C5	C1	C6	111.746	H7	C5	H9	107.978
H7	C5	H10	108.209	H8	C6	H11	107.978
H8	C6	H12	108.209	H9	C5	H10	108.744
H11	C6	H12	108.744

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)

using model chemistry: MP2/6-31+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 CH3CHSHCH3 (2-Propanethiol)

using model chemistry: MP2/6-31+G**

States and conformations

All results from a given calculation for CH₃CHSHCH₃ (2-Propanethiol)