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: MP3/6-311+G(3df,2p)

States and conformations

Geometric Data calculated at MP3/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.341	-0.007	0.000
S2	-1.494	0.089	0.000
C3	0.830	1.442	0.000
C4	0.830	-0.729	1.255
C5	0.830	-0.729	-1.255
H6	-1.721	-1.229	0.000
H7	1.921	1.458	0.000
H8	0.481	1.974	-0.885
H9	0.481	1.974	0.885
H10	1.923	-0.753	1.266
H11	1.923	-0.753	-1.266
H12	0.484	-0.223	2.155
H13	0.470	-1.757	1.281
H14	0.484	-0.223	-2.155
H15	0.470	-1.757	-1.281

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8376	1.5304	1.5283	1.5283	2.3968	2.1551	2.1749	2.1749	2.1591	2.1591	2.1702	2.1724	2.1702	2.1724
S2	1.8376		2.6898	2.7658	2.7658	1.3381	3.6795	2.8703	2.8703	3.7401	3.7401	2.9421	2.9846	2.9421	2.9846
C3	1.5304	2.6898		2.5083	2.5083	3.6945	1.0910	1.0897	1.0897	2.7600	2.7600	2.7454	3.4655	2.7454	3.4655
C4	1.5283	2.7658	2.5083		2.5101	2.8872	2.7473	3.4655	2.7512	1.0924	2.7478	1.0886	1.0900	3.4644	2.7600
C5	1.5283	2.7658	2.5083	2.5101		2.8872	2.7473	2.7512	3.4655	2.7478	1.0924	3.4644	2.7600	1.0886	1.0900
H6	2.3968	1.3381	3.6945	2.8872	2.8872		4.5263	3.9871	3.9871	3.8868	3.8868	3.2434	2.5921	3.2434	2.5921
H7	2.1551	3.6795	1.0910	2.7473	2.7473	4.5263		1.7673	1.7673	2.5479	2.5479	3.0875	3.7529	3.0875	3.7529
H8	2.1749	2.8703	1.0897	3.4655	2.7512	3.9871	1.7673		1.7691	3.7609	3.1087	3.7506	4.3146	2.5384	3.7529
H9	2.1749	2.8703	1.0897	2.7512	3.4655	3.9871	1.7673	1.7691		3.1087	3.7609	2.5384	3.7529	3.7506	4.3146
H10	2.1591	3.7401	2.7600	1.0924	2.7478	3.8868	2.5479	3.7609	3.1087		2.5326	1.7715	1.7662	3.7486	3.0994
H11	2.1591	3.7401	2.7600	2.7478	1.0924	3.8868	2.5479	3.1087	3.7609	2.5326		3.7486	3.0994	1.7715	1.7662
H12	2.1702	2.9421	2.7454	1.0886	3.4644	3.2434	3.0875	3.7506	2.5384	1.7715	3.7486		1.7657	4.3094	3.7624
H13	2.1724	2.9846	3.4655	1.0900	2.7600	2.5921	3.7529	4.3146	3.7529	1.7662	3.0994	1.7657		3.7624	2.5614
H14	2.1702	2.9421	2.7454	3.4644	1.0886	3.2434	3.0875	2.5384	3.7506	3.7486	1.7715	4.3094	3.7624		1.7657
H15	2.1724	2.9846	3.4655	2.7600	1.0900	2.5921	3.7529	3.7529	4.3146	3.0994	1.7662	3.7624	2.5614	1.7657

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	H6	96.744		C1	C3	H7	109.457
C1	C3	H8	111.101		C1	C3	H9	111.101
C1	C4	H10	109.826		C1	C4	H12	110.937
C1	C4	H13	111.025		C1	C5	H11	109.826
C1	C5	H14	110.937		C1	C5	H15	111.025
S2	C1	C3	105.641		S2	C1	C4	110.171
S2	C1	C5	110.171		C3	C1	C4	110.177
C3	C1	C5	110.177		C4	C1	C5	110.404
H7	C3	H8	108.277		H7	C3	H9	108.277
H8	C3	H9	108.539		H10	C4	H12	108.630
H10	C4	H13	108.051		H11	C5	H14	108.630
H11	C5	H15	108.051		H12	C4	H13	108.286
H14	C5	H15	108.286