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(T)=FULL/aug-cc-pVDZ

States and conformations

Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.354	-0.007	0.000
S2	-1.511	0.089	0.000
C3	0.838	1.455	0.000
C4	0.838	-0.734	1.266
C5	0.838	-0.734	-1.266
H6	-1.728	-1.251	0.000
H7	1.944	1.476	0.000
H8	0.481	1.992	-0.897
H9	0.481	1.992	0.897
H10	1.945	-0.762	1.283
H11	1.945	-0.762	-1.283
H12	0.483	-0.219	2.175
H13	0.468	-1.774	1.291
H14	0.483	-0.219	-2.175
H15	0.468	-1.774	-1.291

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8678	1.5398	1.5382	1.5382	2.4258	2.1742	2.1940	2.1940	2.1795	2.1795	2.1891	2.1919	2.1891	2.1919
S2	1.8678		2.7181	2.7929	2.7929	1.3572	3.7236	2.8974	2.8974	3.7841	3.7841	2.9669	3.0091	2.9669	3.0091
C3	1.5398	2.7181		2.5284	2.5284	3.7297	1.1058	1.1045	1.1045	2.7907	2.7907	2.7674	3.4975	2.7674	3.4975
C4	1.5382	2.7929	2.5284		2.5321	2.9084	2.7765	3.4975	2.7735	1.1074	2.7796	1.1034	1.1050	3.4975	2.7855
C5	1.5382	2.7929	2.5284	2.5321		2.9084	2.7765	2.7735	3.4975	2.7796	1.1074	3.4975	2.7855	1.1034	1.1050
H6	2.4258	1.3572	3.7297	2.9084	2.9084		4.5744	4.0250	4.0250	3.9219	3.9219	3.2690	2.6008	3.2690	2.6008
H7	2.1742	3.7236	1.1058	2.7765	2.7765	4.5744		1.7918	1.7918	2.5803	2.5803	3.1207	3.7963	3.1207	3.7963
H8	2.1940	2.8974	1.1045	3.4975	2.7735	4.0250	1.7918		1.7932	3.8055	3.1430	3.7844	4.3554	2.5536	3.7867
H9	2.1940	2.8974	1.1045	2.7735	3.4975	4.0250	1.7918	1.7932		3.1430	3.8055	2.5536	3.7867	3.7844	4.3554
H10	2.1795	3.7841	2.7907	1.1074	2.7796	3.9219	2.5803	3.8055	3.1430		2.5669	1.7968	1.7908	3.7940	3.1361
H11	2.1795	3.7841	2.7907	2.7796	1.1074	3.9219	2.5803	3.1430	3.8055	2.5669		3.7940	3.1361	1.7968	1.7908
H12	2.1891	2.9669	2.7674	1.1034	3.4975	3.2690	3.1207	3.7844	2.5536	1.7968	3.7940		1.7892	4.3500	3.7991
H13	2.1919	3.0091	3.4975	1.1050	2.7855	2.6008	3.7963	4.3554	3.7867	1.7908	3.1361	1.7892		3.7991	2.5821
H14	2.1891	2.9669	2.7674	3.4975	1.1034	3.2690	3.1207	2.5536	3.7844	3.7940	1.7968	4.3500	3.7991		1.7892
H15	2.1919	3.0091	3.4975	2.7855	1.1050	2.6008	3.7963	3.7867	4.3554	3.1361	1.7908	3.7991	2.5821	1.7892

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	96.275		C1	C3	H7	109.443
C1	C3	H8	111.070		C1	C3	H9	111.070
C1	C4	H10	109.870		C1	C4	H12	110.862
C1	C4	H13	110.987		C1	C5	H11	109.870
C1	C5	H14	110.862		C1	C5	H15	110.987
S2	C1	C3	105.412		S2	C1	C4	109.791
S2	C1	C5	109.791		C3	C1	C4	110.459
C3	C1	C5	110.459		C4	C1	C5	110.792
H7	C3	H8	108.319		H7	C3	H9	108.319
H8	C3	H9	108.537		H10	C4	H12	108.726
H10	C4	H13	108.086		H11	C5	H14	108.726
H11	C5	H15	108.086		H12	C4	H13	108.229
H14	C5	H15	108.229