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	hartrees
Energy at 0K	-555.574863
Energy at 298.15K
HF Energy	-554.804804
Nuclear repulsion energy	244.519743

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	-0.008	0.000
S2	-1.501	0.091	0.000
C3	0.833	1.444	0.000
C4	0.833	-0.731	1.257
C5	0.833	-0.731	-1.257
H6	-1.715	-1.242	0.000
H7	1.932	1.461	0.000
H8	0.482	1.981	-0.891
H9	0.482	1.981	0.891
H10	1.933	-0.752	1.272
H11	1.933	-0.752	-1.272
H12	0.481	-0.223	2.163
H13	0.474	-1.768	1.283
H14	0.481	-0.223	-2.163
H15	0.474	-1.768	-1.283

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8481	1.5320	1.5305	1.5305	2.4014	2.1620	2.1829	2.1829	2.1668	2.1668	2.1785	2.1824	2.1785	2.1824
S2	1.8481		2.6981	2.7755	2.7755	1.3498	3.6957	2.8801	2.8801	3.7576	3.7576	2.9506	3.0006	2.9506	3.0006
C3	1.5320	2.6981		2.5123	2.5123	3.7028	1.0986	1.0976	1.0976	2.7662	2.7662	2.7544	3.4781	2.7544	3.4781
C4	1.5305	2.7755	2.5123		2.5148	2.8874	2.7549	3.4770	2.7583	1.1001	2.7584	1.0966	1.0984	3.4762	2.7674
C5	1.5305	2.7755	2.5123	2.5148		2.8874	2.7549	2.7583	3.4770	2.7584	1.1001	3.4762	2.7674	1.0966	1.0984
H6	2.4014	1.3498	3.7028	2.8874	2.8874		4.5392	4.0005	4.0005	3.8946	3.8946	3.2466	2.5918	3.2466	2.5918
H7	2.1620	3.6957	1.0986	2.7549	2.7549	4.5392		1.7794	1.7794	2.5523	2.5523	3.1020	3.7679	3.1020	3.7679
H8	2.1829	2.8801	1.0976	3.4770	2.7583	4.0005	1.7794		1.7818	3.7751	3.1174	3.7665	4.3336	2.5450	3.7694
H9	2.1829	2.8801	1.0976	2.7583	3.4770	4.0005	1.7794	1.7818		3.1174	3.7751	2.5450	3.7694	3.7665	4.3336
H10	2.1668	3.7576	2.7662	1.1001	2.7584	3.8946	2.5523	3.7751	3.1174		2.5444	1.7840	1.7779	3.7672	3.1127
H11	2.1668	3.7576	2.7662	2.7584	1.1001	3.8946	2.5523	3.1174	3.7751	2.5444		3.7672	3.1127	1.7840	1.7779
H12	2.1785	2.9506	2.7544	1.0966	3.4762	3.2466	3.1020	3.7665	2.5450	1.7840	3.7672		1.7784	4.3270	3.7768
H13	2.1824	3.0006	3.4781	1.0984	2.7674	2.5918	3.7679	4.3336	3.7694	1.7779	3.1127	1.7784		3.7768	2.5657
H14	2.1785	2.9506	2.7544	3.4762	1.0966	3.2466	3.1020	2.5450	3.7665	3.7672	1.7840	4.3270	3.7768		1.7784
H15	2.1824	3.0006	3.4781	2.7674	1.0984	2.5918	3.7679	3.7694	4.3336	3.1127	1.7779	3.7768	2.5657	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.090	C1	C3	H7	109.444
C1	C3	H8	111.154	C1	C3	H9	111.154
C1	C4	H10	109.832	C1	C4	H12	110.963
C1	C4	H13	111.168	C1	C5	H11	109.832
C1	C5	H14	110.963	C1	C5	H15	111.168
S2	C1	C3	105.541	S2	C1	C4	110.113
S2	C1	C5	110.113	C3	C1	C4	110.242
C3	C1	C5	110.242	C4	C1	C5	110.482
H7	C3	H8	108.239	H7	C3	H9	108.239
H8	C3	H9	108.520	H10	C4	H12	108.611
H10	C4	H13	107.942	H11	C5	H14	108.611
H11	C5	H15	107.942	H12	C4	H13	108.231
H14	C5	H15	108.231

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP4=FULL/6-31G*

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 C(CH3)3SH (2-Propanethiol, 2-methyl-)

using model chemistry: MP4=FULL/6-31G*

States and conformations

All results from a given calculation for C(CH₃)₃SH (2-Propanethiol, 2-methyl-)