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 CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

using model chemistry: MP2/6-31+G**

States and conformations

Geometric Data calculated at MP2/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	2.063	0.374	0.274
S2	0.755	-0.734	-0.298
C3	-0.710	0.123	0.368
C4	-0.926	1.494	-0.260
C5	-1.916	-0.783	0.143
H6	3.011	-0.124	0.079
H7	2.061	1.326	-0.253
H8	1.983	0.547	1.347
H9	-0.553	0.237	1.445
H10	-0.085	2.164	-0.087
H11	-1.780	-1.753	0.621
H12	-1.070	1.396	-1.337
H13	-1.816	1.961	0.168
H14	-2.810	-0.316	0.558
H15	-2.082	-0.943	-0.923

Atom - Atom Distances (Å)

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8076	2.7861	3.2366	4.1464	1.0885	1.0878	1.0899	2.8695	2.8188	4.4061	3.6681	4.1922	4.9305	4.5112
S2	1.8076		1.8231	2.7914	2.7079	2.3674	2.4394	2.4200	2.3859	3.0242	2.8823	2.9908	3.7535	3.6905	2.9124
C3	2.7861	1.8231		1.5235	1.5253	3.7404	3.0837	2.8966	1.0947	2.1823	2.1742	2.1578	2.1543	2.1543	2.1644
C4	3.2366	2.7914	1.5235		2.5158	4.2702	2.9917	3.4557	2.1510	1.0893	3.4710	1.0908	1.0922	2.7382	2.7775
C5	4.1464	2.7079	1.5253	2.5158		4.9716	4.5191	4.2921	2.1434	3.4773	1.0894	2.7671	2.7461	1.0908	1.0912
H6	1.0885	2.3674	3.7404	4.2702	4.9716		1.7650	1.7654	3.8340	3.8528	5.0892	4.5790	5.2585	5.8444	5.2549
H7	1.0878	2.4394	3.0837	2.9917	4.5191	1.7650		1.7811	3.3015	2.3092	4.9993	3.3137	3.9506	5.2041	4.7707
H8	1.0899	2.4200	2.8966	3.4557	4.2921	1.7654	1.7811		2.5565	2.9905	4.4694	4.1524	4.2209	4.9338	4.8885
H9	2.8695	2.3859	1.0947	2.1510	2.1434	3.8340	3.3015	2.5565		2.5055	2.4789	3.0577	2.4891	2.4876	3.0560
H10	2.8188	3.0242	2.1823	1.0893	3.4773	3.8528	2.3092	2.9905	2.5055		4.3260	1.7671	1.7615	3.7411	3.7868
H11	4.4061	2.8823	2.1742	3.4710	1.0894	5.0892	4.9993	4.4694	2.4789	4.3260		3.7752	3.7415	1.7692	1.7696
H12	3.6681	2.9908	2.1578	1.0908	2.7671	4.5790	3.3137	4.1524	3.0577	1.7671	3.7752		1.7726	3.0910	2.5819
H13	4.1922	3.7535	2.1543	1.0922	2.7461	5.2585	3.9506	4.2209	2.4891	1.7615	3.7415	1.7726		2.5153	3.1137
H14	4.9305	3.6905	2.1543	2.7382	1.0908	5.8444	5.2041	4.9338	2.4876	3.7411	1.7692	3.0910	2.5153		1.7661
H15	4.5112	2.9124	2.1644	2.7775	1.0912	5.2549	4.7707	4.8885	3.0560	3.7868	1.7696	2.5819	3.1137	1.7661

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	S2	C3	100.239		S2	C1	H6	107.026
S2	C1	H7	112.419		S2	C1	H8	110.834
S2	C3	C4	112.738		S2	C3	C5	107.612
S2	C3	H9	107.055		C3	C4	H10	112.214
C3	C4	H12	110.154		C3	C4	H13	109.789
C3	C5	H11	111.424		C3	C5	H14	109.753
C3	C5	H15	110.537		C4	C3	C5	111.211
C4	C3	H9	109.390		C5	C3	H9	108.673
H6	C1	H7	108.387		H6	C1	H8	108.280
H7	C1	H8	109.745		H10	C4	H12	108.303
H10	C4	H13	107.696		H11	C5	H14	108.479
H11	C5	H15	108.487		H12	C4	H13	108.584
H14	C5	H15	108.072