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 CH₂(SH)CH(CH₃)CH₃ (1-Propanethiol, 2-methyl-)

using model chemistry: MP3/6-31+G**

States and conformations

Geometric Data calculated at MP3/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.990	1.448	0.168
H2	0.093	2.026	-0.047
H3	1.153	1.467	1.246
H4	1.835	1.942	-0.310
S5	-1.896	0.062	-0.127
H6	-2.661	-0.847	0.474
C7	2.159	-0.769	-0.059
H8	2.096	-1.787	-0.445
H9	3.006	-0.278	-0.535
H10	2.360	-0.824	1.011
C11	-0.306	-0.726	0.325
H12	-0.316	-1.761	-0.010
H13	-0.186	-0.712	1.408
C14	0.868	0.007	-0.326
H15	0.693	0.023	-1.404

Atom - Atom Distances (Å)

	C1	H2	H3	H4	S5	H6	C7	H8	H9	H10	C11	H12	H13	C14	H15
C1		1.0884	1.0910	1.0894	3.2144	4.3233	2.5172	3.4734	2.7459	2.7844	2.5356	3.4694	2.7544	1.5284	2.1423
H2	1.0884		1.7632	1.7639	2.7959	4.0139	3.4762	4.3255	3.7465	3.7927	2.8052	3.8094	3.1130	2.1809	2.4931
H3	1.0910	1.7632		1.7646	3.6267	4.5275	2.7781	3.7864	3.1069	2.6002	2.7903	3.7626	2.5627	2.1643	3.0530
H4	1.0894	1.7639	1.7646		4.1814	5.3488	2.7426	3.7405	2.5203	3.1106	3.4792	4.2934	3.7526	2.1638	2.4863
S5	3.2144	2.7959	3.6267	4.1814		1.3322	4.1392	4.4106	4.9306	4.4936	1.8305	2.4147	2.4240	2.7709	2.8873
H6	4.3233	4.0139	4.5275	5.3488	1.3322		4.8499	4.9357	5.7848	5.0500	2.3628	2.5625	2.6483	3.7176	3.9422
C7	2.5172	3.4762	2.7781	2.7426	4.1392	4.8499		1.0897	1.0894	1.0909	2.4950	2.6669	2.7668	1.5298	2.1411
H8	3.4734	4.3255	3.7864	3.7405	4.4106	4.9357	1.0897		1.7643	1.7658	2.7369	2.4519	3.1303	2.1771	2.4826
H9	2.7459	3.7465	3.1069	2.5203	4.9306	5.7848	1.0894	1.7643		1.7630	3.4515	3.6766	3.7626	2.1677	2.4890
H10	2.7844	3.7927	2.6002	3.1106	4.4936	5.0500	1.0909	1.7658	1.7630		2.7552	3.0142	2.5797	2.1691	3.0547
C11	2.5356	2.8052	2.7903	3.4792	1.8305	2.3628	2.4950	2.7369	3.4515	2.7552		1.0882	1.0896	1.5287	2.1331
H12	3.4694	3.8094	3.7626	4.2934	2.4147	2.5625	2.6669	2.4519	3.6766	3.0142	1.0882		1.7683	2.1510	2.4796
H13	2.7544	3.1130	2.5627	3.7526	2.4240	2.6483	2.7668	3.1303	3.7626	2.5797	1.0896	1.7683		2.1521	3.0368
C14	1.5284	2.1809	2.1643	2.1638	2.7709	3.7176	1.5298	2.1771	2.1677	2.1691	1.5287	2.1510	2.1521		1.0929
H15	2.1423	2.4931	3.0530	2.4863	2.8873	3.9422	2.1411	2.4826	2.4890	3.0547	2.1331	2.4796	3.0368	1.0929

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C14	C7	110.793		C1	C14	C11	112.075
C1	C14	H15	108.480		H2	C1	H3	108.004
H2	C1	H4	108.174		H2	C1	C14	111.802
H3	C1	H4	108.053		H3	C1	C14	110.317
H4	C1	C14	110.370		S5	C11	H12	108.990
S5	C11	H13	109.594		S5	C11	C14	110.830
H6	S5	C11	95.381		C7	C14	C11	109.329
C7	C14	H15	108.293		H8	C7	H9	108.130
H8	C7	H10	108.150		H8	C7	C14	111.325
H9	C7	H10	107.917		H9	C7	C14	110.588
H10	C7	C14	110.612		C11	C14	H15	107.747
H12	C11	H13	108.573		H12	C11	C14	109.408
H13	C11	C14	109.408