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: CISD/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.337	-0.008	0.000
S2	-1.486	0.090	0.000
C3	0.826	1.435	0.000
C4	0.826	-0.726	1.249
C5	0.826	-0.726	-1.249
H6	-1.727	-1.216	0.000
H7	1.910	1.450	0.000
H8	0.481	1.965	-0.879
H9	0.481	1.965	0.879
H10	1.912	-0.752	1.260
H11	1.912	-0.752	-1.260
H12	0.485	-0.224	2.145
H13	0.468	-1.749	1.277
H14	0.485	-0.224	-2.145
H15	0.468	-1.749	-1.277

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8258	1.5233	1.5218	1.5218	2.3919	2.1448	2.1649	2.1649	2.1496	2.1496	2.1607	2.1629	2.1607	2.1629
S2	1.8258		2.6747	2.7521	2.7521	1.3279	3.6583	2.8559	2.8559	3.7203	3.7203	2.9299	2.9717	2.9299	2.9717
C3	1.5233	2.6747		2.4961	2.4961	3.6804	1.0842	1.0831	1.0831	2.7473	2.7473	2.7327	3.4485	2.7327	3.4485
C4	1.5218	2.7521	2.4961		2.4984	2.8847	2.7334	3.4486	2.7391	1.0856	2.7343	1.0820	1.0834	3.4478	2.7489
C5	1.5218	2.7521	2.4961	2.4984		2.8847	2.7334	2.7391	3.4486	2.7343	1.0856	3.4478	2.7489	1.0820	1.0834
H6	2.3919	1.3279	3.6804	2.8847	2.8847		4.5097	3.9707	3.9707	3.8790	3.8790	3.2371	2.5954	3.2371	2.5954
H7	2.1448	3.6583	1.0842	2.7334	2.7334	4.5097		1.7555	1.7555	2.5369	2.5369	3.0713	3.7337	3.0713	3.7337
H8	2.1649	2.8559	1.0831	3.4486	2.7391	3.9707	1.7555		1.7573	3.7425	3.0947	3.7329	4.2943	2.5292	3.7352
H9	2.1649	2.8559	1.0831	2.7391	3.4486	3.9707	1.7555	1.7573		3.0947	3.7425	2.5292	3.7352	3.7329	4.2943
H10	2.1496	3.7203	2.7473	1.0856	2.7343	3.8790	2.5369	3.7425	3.0947		2.5206	1.7594	1.7542	3.7293	3.0849
H11	2.1496	3.7203	2.7473	2.7343	1.0856	3.8790	2.5369	3.0947	3.7425	2.5206		3.7293	3.0849	1.7594	1.7542
H12	2.1607	2.9299	2.7327	1.0820	3.4478	3.2371	3.0713	3.7329	2.5292	1.7594	3.7293		1.7540	4.2895	3.7463
H13	2.1629	2.9717	3.4485	1.0834	2.7489	2.5954	3.7337	4.2943	3.7352	1.7542	3.0849	1.7540		3.7463	2.5547
H14	2.1607	2.9299	2.7327	3.4478	1.0820	3.2371	3.0713	2.5292	3.7329	3.7293	1.7594	4.2895	3.7463		1.7540
H15	2.1629	2.9717	3.4485	2.7489	1.0834	2.5954	3.7337	3.7352	4.2943	3.0849	1.7542	3.7463	2.5547	1.7540

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	97.396		C1	C3	H7	109.529
C1	C3	H8	111.200		C1	C3	H9	111.200
C1	C4	H10	109.926		C1	C4	H12	111.035
C1	C4	H13	111.126		C1	C5	H11	109.926
C1	C5	H14	111.035		C1	C5	H15	111.126
S2	C1	C3	105.644		S2	C1	C4	110.264
S2	C1	C5	110.264		C3	C1	C4	110.114
C3	C1	C5	110.114		C4	C1	C5	110.346
H7	C3	H8	108.191		H7	C3	H9	108.191
H8	C3	H9	108.430		H10	C4	H12	108.518
H10	C4	H13	107.944		H11	C5	H14	108.518
H11	C5	H15	107.944		H12	C4	H13	108.194
H14	C5	H15	108.194