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	hartrees
Energy at 0K	-555.851557
Energy at 298.15K
HF Energy	-554.900973
Nuclear repulsion energy	245.338762

Atom	x (Å)	y (Å)	z (Å)
C1	0.343	-0.008	0.000
S2	-1.497	0.091	0.000
C3	0.832	1.440	0.000
C4	0.832	-0.729	1.254
C5	0.832	-0.729	-1.254
H6	-1.723	-1.229	0.000
H7	1.923	1.456	0.000
H8	0.482	1.973	-0.885
H9	0.482	1.973	0.885
H10	1.924	-0.753	1.267
H11	1.924	-0.753	-1.267
H12	0.485	-0.224	2.154
H13	0.471	-1.758	1.280
H14	0.485	-0.224	-2.154
H15	0.471	-1.758	-1.280

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8429	1.5287	1.5270	1.5270	2.3998	2.1542	2.1739	2.1739	2.1587	2.1587	2.1696	2.1717	2.1696	2.1717
S2	1.8429		2.6911	2.7693	2.7693	1.3397	3.6821	2.8703	2.8703	3.7447	3.7447	2.9439	2.9888	2.9439	2.9888
C3	1.5287	2.6911		2.5060	2.5060	3.6948	1.0912	1.0900	1.0900	2.7588	2.7588	2.7442	3.4637	2.7442	3.4637
C4	1.5270	2.7693	2.5060		2.5085	2.8894	2.7461	3.4637	2.7494	1.0927	2.7480	1.0889	1.0904	3.4631	2.7585
C5	1.5270	2.7693	2.5060	2.5085		2.8894	2.7461	2.7494	3.4637	2.7480	1.0927	3.4631	2.7585	1.0889	1.0904
H6	2.3998	1.3397	3.6948	2.8894	2.8894		4.5281	3.9870	3.9870	3.8900	3.8900	3.2441	2.5947	3.2441	2.5947
H7	2.1542	3.6821	1.0912	2.7461	2.7461	4.5281		1.7676	1.7676	2.5474	2.5474	3.0876	3.7521	3.0876	3.7521
H8	2.1739	2.8703	1.0900	3.4637	2.7494	3.9870	1.7676		1.7693	3.7603	3.1074	3.7496	4.3131	2.5371	3.7516
H9	2.1739	2.8703	1.0900	2.7494	3.4637	3.9870	1.7676	1.7693		3.1074	3.7603	2.5371	3.7516	3.7496	4.3131
H10	2.1587	3.7447	2.7588	1.0927	2.7480	3.8900	2.5474	3.7603	3.1074		2.5345	1.7717	1.7663	3.7494	3.0995
H11	2.1587	3.7447	2.7588	2.7480	1.0927	3.8900	2.5474	3.1074	3.7603	2.5345		3.7494	3.0995	1.7717	1.7663
H12	2.1696	2.9439	2.7442	1.0889	3.4631	3.2441	3.0876	3.7496	2.5371	1.7717	3.7494		1.7659	4.3084	3.7611
H13	2.1717	2.9888	3.4637	1.0904	2.7585	2.5947	3.7521	4.3131	3.7516	1.7663	3.0995	1.7659		3.7611	2.5595
H14	2.1696	2.9439	2.7442	3.4631	1.0889	3.2441	3.0876	2.5371	3.7496	3.7494	1.7717	4.3084	3.7611		1.7659
H15	2.1717	2.9888	3.4637	2.7585	1.0904	2.5947	3.7521	3.7516	4.3131	3.0995	1.7663	3.7611	2.5595	1.7659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	H6	96.610	C1	C3	H7	109.488
C1	C3	H8	111.119	C1	C3	H9	111.119
C1	C4	H10	109.875	C1	C4	H12	110.964
C1	C4	H13	111.042	C1	C5	H11	109.875
C1	C5	H14	110.964	C1	C5	H15	111.042
S2	C1	C3	105.535	S2	C1	C4	110.181
S2	C1	C5	110.181	C3	C1	C4	110.195
C3	C1	C5	110.195	C4	C1	C5	110.449
H7	C3	H8	108.262	H7	C3	H9	108.262
H8	C3	H9	108.501	H10	C4	H12	108.602
H10	C4	H13	108.016	H11	C5	H14	108.602
H11	C5	H15	108.016	H12	C4	H13	108.253
H14	C5	H15	108.253

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

using model chemistry: CCD/cc-pVTZ

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: CCD/cc-pVTZ

States and conformations

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