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

States and conformations

Geometric Data calculated at CID/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	1.434	0.000
C4	0.826	-0.726	1.249
C5	0.826	-0.726	-1.249
H6	-1.727	-1.215	0.000
H7	1.910	1.449	0.000
H8	0.481	1.965	-0.878
H9	0.481	1.965	0.878
H10	1.911	-0.752	1.260
H11	1.911	-0.752	-1.260
H12	0.485	-0.224	2.144
H13	0.468	-1.748	1.277
H14	0.485	-0.224	-2.144
H15	0.468	-1.748	-1.277

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8253	1.5232	1.5217	1.5217	2.3914	2.1445	2.1647	2.1647	2.1493	2.1493	2.1604	2.1626	2.1604	2.1626
S2	1.8253		2.6743	2.7516	2.7516	1.3276	3.6577	2.8555	2.8555	3.7197	3.7197	2.9294	2.9713	2.9294	2.9713
C3	1.5232	2.6743		2.4958	2.4958	3.6799	1.0839	1.0829	1.0829	2.7468	2.7468	2.7324	3.4481	2.7324	3.4481
C4	1.5217	2.7516	2.4958		2.4981	2.8843	2.7330	3.4481	2.7387	1.0854	2.7339	1.0818	1.0832	3.4474	2.7486
C5	1.5217	2.7516	2.4958	2.4981		2.8843	2.7330	2.7387	3.4481	2.7339	1.0854	3.4474	2.7486	1.0818	1.0832
H6	2.3914	1.3276	3.6799	2.8843	2.8843		4.5090	3.9701	3.9701	3.8784	3.8784	3.2366	2.5953	3.2366	2.5953
H7	2.1445	3.6577	1.0839	2.7330	2.7330	4.5090		1.7551	1.7551	2.5364	2.5364	3.0709	3.7331	3.0709	3.7331
H8	2.1647	2.8555	1.0829	3.4481	2.7387	3.9701	1.7551		1.7569	3.7419	3.0941	3.7324	4.2938	2.5290	3.7348
H9	2.1647	2.8555	1.0829	2.7387	3.4481	3.9701	1.7551	1.7569		3.0941	3.7419	2.5290	3.7348	3.7324	4.2938
H10	2.1493	3.7197	2.7468	1.0854	2.7339	3.8784	2.5364	3.7419	3.0941		2.5204	1.7590	1.7538	3.7288	3.0845
H11	2.1493	3.7197	2.7468	2.7339	1.0854	3.8784	2.5364	3.0941	3.7419	2.5204		3.7288	3.0845	1.7590	1.7538
H12	2.1604	2.9294	2.7324	1.0818	3.4474	3.2366	3.0709	3.7324	2.5290	1.7590	3.7288		1.7537	4.2889	3.7458
H13	2.1626	2.9713	3.4481	1.0832	2.7486	2.5953	3.7331	4.2938	3.7348	1.7538	3.0845	1.7537		3.7458	2.5545
H14	2.1604	2.9294	2.7324	3.4474	1.0818	3.2366	3.0709	2.5290	3.7324	3.7288	1.7590	4.2889	3.7458		1.7537
H15	2.1626	2.9713	3.4481	2.7486	1.0832	2.5953	3.7331	3.7348	4.2938	3.0845	1.7538	3.7458	2.5545	1.7537

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	97.400		C1	C3	H7	109.531
C1	C3	H8	111.200		C1	C3	H9	111.200
C1	C4	H10	109.929		C1	C4	H12	111.033
C1	C4	H13	111.127		C1	C5	H11	109.929
C1	C5	H14	111.033		C1	C5	H15	111.127
S2	C1	C3	105.650		S2	C1	C4	110.270
S2	C1	C5	110.270		C3	C1	C4	110.107
C3	C1	C5	110.107		C4	C1	C5	110.341
H7	C3	H8	108.191		H7	C3	H9	108.191
H8	C3	H9	108.430		H10	C4	H12	108.517
H10	C4	H13	107.944		H11	C5	H14	108.517
H11	C5	H15	107.944		H12	C4	H13	108.193
H14	C5	H15	108.193