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/cc-pVDZ

States and conformations

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	-0.007	0.000
S2	-1.511	0.089	0.000
C3	0.838	1.452	0.000
C4	0.838	-0.732	1.263
C5	0.838	-0.732	-1.263
H6	-1.713	-1.248	0.000
H7	1.944	1.469	0.000
H8	0.482	1.990	-0.897
H9	0.482	1.990	0.897
H10	1.945	-0.758	1.278
H11	1.945	-0.758	-1.278
H12	0.484	-0.220	2.174
H13	0.472	-1.775	1.289
H14	0.484	-0.220	-2.174
H15	0.472	-1.775	-1.289

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8614	1.5384	1.5365	1.5365	2.4065	2.1740	2.1935	2.1935	2.1794	2.1794	2.1891	2.1918	2.1891	2.1918
S2	1.8614		2.7152	2.7903	2.7903	1.3528	3.7204	2.8969	2.8969	3.7811	3.7811	2.9670	3.0114	2.9670	3.0114
C3	1.5384	2.7152		2.5227	2.5227	3.7146	1.1064	1.1051	1.1051	2.7826	2.7826	2.7653	3.4940	2.7653	3.4940
C4	1.5365	2.7903	2.5227		2.5256	2.8931	2.7687	3.4935	2.7701	1.1079	2.7721	1.1040	1.1057	3.4932	2.7806
C5	1.5365	2.7903	2.5227	2.5256		2.8931	2.7687	2.7701	3.4935	2.7721	1.1079	3.4932	2.7806	1.1040	1.1057
H6	2.4065	1.3528	3.7146	2.8931	2.8931		4.5566	4.0144	4.0144	3.9065	3.9065	3.2580	2.5911	3.2580	2.5911
H7	2.1740	3.7204	1.1064	2.7687	2.7687	4.5566		1.7925	1.7925	2.5681	2.5681	3.1166	3.7889	3.1166	3.7889
H8	2.1935	2.8969	1.1051	3.4935	2.7701	4.0144	1.7925		1.7938	3.7981	3.1368	3.7839	4.3541	2.5529	3.7862
H9	2.1935	2.8969	1.1051	2.7701	3.4935	4.0144	1.7925	1.7938		3.1368	3.7981	2.5529	3.7862	3.7839	4.3541
H10	2.1794	3.7811	2.7826	1.1079	2.7721	3.9065	2.5681	3.7981	3.1368		2.5566	1.7967	1.7906	3.7876	3.1297
H11	2.1794	3.7811	2.7826	2.7721	1.1079	3.9065	2.5681	3.1368	3.7981	2.5566		3.7876	3.1297	1.7967	1.7906
H12	2.1891	2.9670	2.7653	1.1040	3.4932	3.2580	3.1166	3.7839	2.5529	1.7967	3.7876		1.7902	4.3488	3.7964
H13	2.1918	3.0114	3.4940	1.1057	2.7806	2.5911	3.7889	4.3541	3.7862	1.7906	3.1297	1.7902		3.7964	2.5772
H14	2.1891	2.9670	2.7653	3.4932	1.1040	3.2580	3.1166	2.5529	3.7839	3.7876	1.7967	4.3488	3.7964		1.7902
H15	2.1918	3.0114	3.4940	2.7806	1.1057	2.5911	3.7889	3.7862	4.3541	3.1297	1.7906	3.7964	2.5772	1.7902

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	95.656		C1	C3	H7	109.481
C1	C3	H8	111.088		C1	C3	H9	111.088
C1	C4	H10	109.941		C1	C4	H12	110.933
C1	C4	H13	111.047		C1	C5	H11	109.941
C1	C5	H14	110.933		C1	C5	H15	111.047
S2	C1	C3	105.609		S2	C1	C4	110.040
S2	C1	C5	110.040		C3	C1	C4	110.250
C3	C1	C5	110.250		C4	C1	C5	110.542
H7	C3	H8	108.293		H7	C3	H9	108.293
H8	C3	H9	108.510		H10	C4	H12	108.637
H10	C4	H13	107.974		H11	C5	H14	108.637
H11	C5	H15	107.974		H12	C4	H13	108.218
H14	C5	H15	108.218