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/aug-cc-pVDZ

States and conformations

Geometric Data calculated at CCSD/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	-1.511	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	1.944	-0.760	1.282
H11	1.944	-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		1.8660	1.5394	1.5377	1.5377	2.4268	2.1739	2.1936	2.1936	2.1785	2.1785	2.1891	2.1916	2.1891	2.1916
S2	1.8660		2.7183	2.7923	2.7923	1.3558	3.7226	2.8987	2.8987	3.7822	3.7822	2.9680	3.0103	2.9680	3.0103
C3	1.5394	2.7183		2.5266	2.5266	3.7308	1.1048	1.1035	1.1035	2.7870	2.7870	2.7674	3.4956	2.7674	3.4956
C4	1.5377	2.7923	2.5266		2.5297	2.9111	2.7740	3.4956	2.7729	1.1063	2.7763	1.1024	1.1039	3.4953	2.7836
C5	1.5377	2.7923	2.5266	2.5297		2.9111	2.7740	2.7729	3.4956	2.7763	1.1063	3.4953	2.7836	1.1024	1.1039
H6	2.4268	1.3558	3.7308	2.9111	2.9111		4.5750	4.0267	4.0267	3.9241	3.9241	3.2713	2.6064	3.2713	2.6064
H7	2.1739	3.7226	1.1048	2.7740	2.7740	4.5750		1.7896	1.7896	2.5763	2.5763	3.1193	3.7929	3.1193	3.7929
H8	2.1936	2.8987	1.1035	3.4956	2.7729	4.0267	1.7896		1.7908	3.8013	3.1400	3.7841	4.3541	2.5557	3.7863
H9	2.1936	2.8987	1.1035	2.7729	3.4956	4.0267	1.7896	1.7908		3.1400	3.8013	2.5557	3.7863	3.7841	4.3541
H10	2.1785	3.7822	2.7870	1.1063	2.7763	3.9241	2.5763	3.8013	3.1400		2.5633	1.7941	1.7885	3.7903	3.1329
H11	2.1785	3.7822	2.7870	2.7763	1.1063	3.9241	2.5763	3.1400	3.8013	2.5633		3.7903	3.1329	1.7941	1.7885
H12	2.1891	2.9680	2.7674	1.1024	3.4953	3.2713	3.1193	3.7841	2.5557	1.7941	3.7903		1.7870	4.3490	3.7972
H13	2.1916	3.0103	3.4956	1.1039	2.7836	2.6064	3.7929	4.3541	3.7863	1.7885	3.1329	1.7870		3.7972	2.5812
H14	2.1891	2.9680	2.7674	3.4953	1.1024	3.2713	3.1193	2.5557	3.7841	3.7903	1.7941	4.3490	3.7972		1.7870
H15	2.1916	3.0103	3.4956	2.7836	1.1039	2.6064	3.7929	3.7863	4.3541	3.1329	1.7885	3.7972	2.5812	1.7870

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	96.460		C1	C3	H7	109.502
C1	C3	H8	111.126		C1	C3	H9	111.126
C1	C4	H10	109.890		C1	C4	H12	110.945
C1	C4	H13	111.058		C1	C5	H11	109.890
C1	C5	H14	110.945		C1	C5	H15	111.058
S2	C1	C3	105.523		S2	C1	C4	109.870
S2	C1	C5	109.870		C3	C1	C4	110.388
C3	C1	C5	110.388		C4	C1	C5	110.678
H7	C3	H8	108.267		H7	C3	H9	108.267
H8	C3	H9	108.463		H10	C4	H12	108.641
H10	C4	H13	108.034		H11	C5	H14	108.641
H11	C5	H15	108.034		H12	C4	H13	108.184
H14	C5	H15	108.184