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: CCSD=FULL/6-311+G(3df,2p)

States and conformations

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.340	-0.008	0.000
S2	-1.491	0.090	0.000
C3	0.828	1.438	0.000
C4	0.828	-0.727	1.252
C5	0.828	-0.727	-1.252
H6	-1.718	-1.229	0.000
H7	1.919	1.455	0.000
H8	0.480	1.971	-0.884
H9	0.480	1.971	0.884
H10	1.920	-0.752	1.264
H11	1.920	-0.752	-1.264
H12	0.483	-0.222	2.152
H13	0.468	-1.756	1.279
H14	0.483	-0.222	-2.152
H15	0.468	-1.756	-1.279

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8328	1.5262	1.5242	1.5242	2.3933	2.1526	2.1720	2.1720	2.1565	2.1565	2.1673	2.1696	2.1673	2.1696
S2	1.8328		2.6825	2.7587	2.7587	1.3385	3.6728	2.8642	2.8642	3.7336	3.7336	2.9364	2.9790	2.9364	2.9790
C3	1.5262	2.6825		2.5014	2.5014	3.6879	1.0910	1.0897	1.0897	2.7549	2.7549	2.7398	3.4593	2.7398	3.4593
C4	1.5242	2.7587	2.5014		2.5033	2.8814	2.7421	3.4592	2.7458	1.0924	2.7425	1.0886	1.0900	3.4581	2.7549
C5	1.5242	2.7587	2.5014	2.5033		2.8814	2.7421	2.7458	3.4592	2.7425	1.0924	3.4581	2.7549	1.0886	1.0900
H6	2.3933	1.3385	3.6879	2.8814	2.8814		4.5206	3.9820	3.9820	3.8811	3.8811	3.2389	2.5864	3.2389	2.5864
H7	2.1526	3.6728	1.0910	2.7421	2.7421	4.5206		1.7666	1.7666	2.5436	2.5436	3.0831	3.7483	3.0831	3.7483
H8	2.1720	2.8642	1.0897	3.4592	2.7458	3.9820	1.7666		1.7684	3.7562	3.1046	3.7454	4.3091	2.5333	3.7478
H9	2.1720	2.8642	1.0897	2.7458	3.4592	3.9820	1.7666	1.7684		3.1046	3.7562	2.5333	3.7478	3.7454	4.3091
H10	2.1565	3.7336	2.7549	1.0924	2.7425	3.8811	2.5436	3.7562	3.1046		2.5278	1.7708	1.7655	3.7436	3.0954
H11	2.1565	3.7336	2.7549	2.7425	1.0924	3.8811	2.5436	3.1046	3.7562	2.5278		3.7436	3.0954	1.7708	1.7655
H12	2.1673	2.9364	2.7398	1.0886	3.4581	3.2389	3.0831	3.7454	2.5333	1.7708	3.7436		1.7650	4.3038	3.7578
H13	2.1696	2.9790	3.4593	1.0900	2.7549	2.5864	3.7483	4.3091	3.7478	1.7655	3.0954	1.7650		3.7578	2.5572
H14	2.1673	2.9364	2.7398	3.4581	1.0886	3.2389	3.0831	2.5333	3.7454	3.7436	1.7708	4.3038	3.7578		1.7650
H15	2.1696	2.9790	3.4593	2.7549	1.0900	2.5864	3.7483	3.7478	4.3091	3.0954	1.7655	3.7578	2.5572	1.7650

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	96.752		C1	C3	H7	109.540
C1	C3	H8	111.158		C1	C3	H9	111.158
C1	C4	H10	109.902		C1	C4	H12	110.990
C1	C4	H13	111.088		C1	C5	H11	109.902
C1	C5	H14	110.990		C1	C5	H15	111.088
S2	C1	C3	105.627		S2	C1	C4	110.186
S2	C1	C5	110.186		C3	C1	C4	110.171
C3	C1	C5	110.171		C4	C1	C5	110.401
H7	C3	H8	108.210		H7	C3	H9	108.210
H8	C3	H9	108.468		H10	C4	H12	108.563
H10	C4	H13	107.988		H11	C5	H14	108.563
H11	C5	H15	107.988		H12	C4	H13	108.216
H14	C5	H15	108.216