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: QCISD/aug-cc-pVDZ

States and conformations

Geometric Data calculated at QCISD/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.352	-0.006	0.000
S2	-1.512	0.088	0.000
C3	0.839	1.454	0.000
C4	0.839	-0.733	1.265
C5	0.839	-0.733	-1.265
H6	-1.732	-1.250	0.000
H7	1.943	1.475	0.000
H8	0.483	1.992	-0.895
H9	0.483	1.992	0.895
H10	1.945	-0.760	1.282
H11	1.945	-0.760	-1.282
H12	0.485	-0.221	2.175
H13	0.471	-1.774	1.291
H14	0.485	-0.221	-2.175
H15	0.471	-1.774	-1.291

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8664	1.5395	1.5379	1.5379	2.4271	2.1740	2.1938	2.1938	2.1787	2.1787	2.1893	2.1918	2.1893	2.1918
S2	1.8664		2.7186	2.7927	2.7927	1.3560	3.7231	2.8990	2.8990	3.7827	3.7827	2.9683	3.0106	2.9683	3.0106
C3	1.5395	2.7186		2.5269	2.5269	3.7310	1.1049	1.1036	1.1036	2.7874	2.7874	2.7676	3.4960	2.7676	3.4960
C4	1.5379	2.7927	2.5269		2.5300	2.9113	2.7743	3.4959	2.7732	1.1064	2.7767	1.1025	1.1040	3.4956	2.7838
C5	1.5379	2.7927	2.5269	2.5300		2.9113	2.7743	2.7732	3.4959	2.7767	1.1064	3.4956	2.7838	1.1025	1.1040
H6	2.4271	1.3560	3.7310	2.9113	2.9113		4.5753	4.0269	4.0269	3.9243	3.9243	3.2715	2.6064	3.2715	2.6064
H7	2.1740	3.7231	1.1049	2.7743	2.7743	4.5753		1.7898	1.7898	2.5767	2.5767	3.1197	3.7933	3.1197	3.7933
H8	2.1938	2.8990	1.1036	3.4959	2.7732	4.0269	1.7898		1.7910	3.8018	3.1404	3.7845	4.3545	2.5559	3.7866
H9	2.1938	2.8990	1.1036	2.7732	3.4959	4.0269	1.7898	1.7910		3.1404	3.8018	2.5559	3.7866	3.7845	4.3545
H10	2.1787	3.7827	2.7874	1.1064	2.7767	3.9243	2.5767	3.8018	3.1404		2.5636	1.7943	1.7887	3.7907	3.1332
H11	2.1787	3.7827	2.7874	2.7767	1.1064	3.9243	2.5767	3.1404	3.8018	2.5636		3.7907	3.1332	1.7943	1.7887
H12	2.1893	2.9683	2.7676	1.1025	3.4956	3.2715	3.1197	3.7845	2.5559	1.7943	3.7907		1.7872	4.3494	3.7976
H13	2.1918	3.0106	3.4960	1.1040	2.7838	2.6064	3.7933	4.3545	3.7866	1.7887	3.1332	1.7872		3.7976	2.5813
H14	2.1893	2.9683	2.7676	3.4956	1.1025	3.2715	3.1197	2.5559	3.7845	3.7907	1.7943	4.3494	3.7976		1.7872
H15	2.1918	3.0106	3.4960	2.7838	1.1040	2.6064	3.7933	3.7866	4.3545	3.1332	1.7887	3.7976	2.5813	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	96.449		C1	C3	H7	109.497
C1	C3	H8	111.126		C1	C3	H9	111.126
C1	C4	H10	109.888		C1	C4	H12	110.945
C1	C4	H13	111.055		C1	C5	H11	109.888
C1	C5	H14	110.945		C1	C5	H15	111.055
S2	C1	C3	105.517		S2	C1	C4	109.864
S2	C1	C5	109.864		C3	C1	C4	110.395
C3	C1	C5	110.395		C4	C1	C5	110.683
H7	C3	H8	108.268		H7	C3	H9	108.268
H8	C3	H9	108.466		H10	C4	H12	108.644
H10	C4	H13	108.037		H11	C5	H14	108.644
H11	C5	H15	108.037		H12	C4	H13	108.184
H14	C5	H15	108.184