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	hartrees
Energy at 0K	-555.136259
Energy at 298.15K	-555.146613
HF Energy	-554.715312
Nuclear repulsion energy	234.655261

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3172	3062	18.74
2	A	3161	3051	23.49
3	A	3131	3022	50.02
4	A	3127	3018	23.90
5	A	3116	3008	51.90
6	A	3108	3000	16.59
7	A	3065	2959	14.88
8	A	3041	2935	38.02
9	A	3016	2911	35.05
10	A	3012	2908	32.93
11	A	1543	1490	12.65
12	A	1536	1483	6.17
13	A	1527	1474	1.90
14	A	1525	1472	11.64
15	A	1517	1464	4.15
16	A	1498	1446	11.71
17	A	1464	1413	7.37
18	A	1444	1394	11.47
19	A	1409	1360	2.04
20	A	1369	1321	1.08
21	A	1321	1276	29.34
22	A	1215	1173	14.17
23	A	1151	1112	1.31
24	A	1103	1064	5.44
25	A	1002	967	9.64
26	A	995	960	4.93
27	A	986	952	0.85
28	A	954	921	1.26
29	A	894	863	1.05
30	A	667	644	0.64
31	A	602	581	1.44
32	A	421	406	0.86
33	A	342	330	0.61
34	A	327	315	0.43
35	A	252	244	0.10
36	A	213	206	0.07
37	A	197	190	0.54
38	A	125	121	0.74
39	A	55	53	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.139	0.402	0.327
S2	0.789	-0.751	-0.342
C3	-0.749	0.136	0.377
C4	-0.982	1.521	-0.292
C5	-1.965	-0.815	0.187
H6	3.094	-0.133	0.209
H7	2.173	1.347	-0.235
H8	1.963	0.601	1.397
H9	-0.548	0.269	1.457
H10	-0.121	2.196	-0.145
H11	-1.801	-1.778	0.701
H12	-1.144	1.397	-1.378
H13	-1.876	2.006	0.146
H14	-2.874	-0.343	0.605
H15	-2.140	-1.015	-0.886

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8972	2.9005	3.3725	4.2826	1.1010	1.0998	1.1021	2.9176	2.9232	4.5185	3.8305	4.3269	5.0759	4.6674
S2	1.8972		1.9152	2.8806	2.8047	2.4489	2.5157	2.4951	2.4618	3.0901	2.9747	3.0695	3.8648	3.8052	2.9902
C3	2.9005	1.9152		1.5549	1.5553	3.8557	3.2218	2.9340	1.1064	2.2155	2.2086	2.1963	2.1949	2.1908	2.2032
C4	3.3725	2.8806	1.5549		2.5788	4.4269	3.1606	3.5170	2.1939	1.1043	3.5412	1.1050	1.1073	2.8037	2.8499
C5	4.2826	2.8047	1.5553	2.5788		5.1042	4.6878	4.3463	2.1895	3.5462	1.1040	2.8311	2.8223	1.1061	1.1057
H6	1.1010	2.4489	3.8557	4.4269	5.1042		1.7987	1.7965	3.8701	3.9852	5.1870	4.7768	5.4107	5.9847	5.4188
H7	1.0998	2.5157	3.2218	3.1606	4.6878	1.7987		1.8069	3.3807	2.4478	5.1418	3.5089	4.1202	5.3891	4.9601
H8	1.1021	2.4951	2.9340	3.5170	4.3463	1.7965	1.8069		2.5329	3.0433	4.5064	4.2407	4.2748	4.9914	4.9647
H9	2.9176	2.4618	1.1064	2.1939	2.1895	3.8701	3.3807	2.5329		2.5417	2.5167	3.1085	2.5492	2.5521	3.1097
H10	2.9232	3.0901	2.2155	1.1043	3.5462	3.9852	2.4478	3.0433	2.5417		4.3969	1.7907	1.7893	3.8202	3.8645
H11	4.5185	2.9747	2.2086	3.5412	1.1040	5.1870	5.1418	4.5064	2.5167	4.3969		3.8515	3.8253	1.7944	1.7932
H12	3.8305	3.0695	2.1963	1.1050	2.8311	4.7768	3.5089	4.2407	3.1085	1.7907	3.8515		1.7969	3.1552	2.6550
H13	4.3269	3.8648	2.1949	1.1073	2.8223	5.4107	4.1202	4.2748	2.5492	1.7893	3.8253	1.7969		2.5937	3.2029
H14	5.0759	3.8052	2.1908	2.8037	1.1061	5.9847	5.3891	4.9914	2.5521	3.8202	1.7944	3.1552	2.5937		1.7926
H15	4.6674	2.9902	2.2032	2.8499	1.1057	5.4188	4.9601	4.9647	3.1097	3.8645	1.7932	2.6550	3.2029	1.7926

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.070	S2	C1	H6	106.489
S2	C1	H7	111.357	S2	C1	H8	109.729
S2	C3	C4	111.802	S2	C3	C5	107.377
S2	C3	H9	105.999	C3	C4	H10	111.724
C3	C4	H12	110.175	C3	C4	H13	109.932
C3	C5	H11	111.166	C3	C5	H14	109.648
C3	C5	H15	110.637	C4	C3	C5	112.019
C4	C3	H9	109.900	C5	C3	H9	109.531
H6	C1	H7	109.627	H6	C1	H8	109.258
H7	C1	H8	110.291	H10	C4	H12	108.294
H10	C4	H13	108.005	H11	C5	H14	108.556
H11	C5	H15	108.479	H12	C4	H13	108.626
H14	C5	H15	108.278

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)

using model chemistry: MP2/SDD

States and conformations

	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/SDD

States and conformations

All results from a given calculation for CH₃C(SCH₃)HCH₃ (Propane, 2-(methylthio)-)