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	hartrees
Energy at 0K	-555.623626
Energy at 298.15K	-555.634311
HF Energy	-554.868748
Nuclear repulsion energy	242.074492

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3028	8.92
2	A	3176	3018	10.01
3	A	3171	3013	25.63
4	A	3170	3012	14.79
5	A	3159	3002	31.67
6	A	3152	2995	11.52
7	A	3081	2928	15.13
8	A	3077	2924	29.85
9	A	3071	2918	21.52
10	A	3067	2914	20.43
11	A	1525	1449	8.82
12	A	1518	1442	4.58
13	A	1507	1432	10.11
14	A	1504	1429	2.00
15	A	1498	1423	2.29
16	A	1475	1401	9.66
17	A	1434	1363	5.05
18	A	1416	1346	5.99
19	A	1395	1326	3.90
20	A	1356	1288	1.48
21	A	1316	1250	28.15
22	A	1204	1144	7.66
23	A	1163	1105	1.27
24	A	1101	1046	2.99
25	A	1008	958	7.20
26	A	991	942	4.91
27	A	980	931	0.88
28	A	944	897	0.86
29	A	925	879	0.62
30	A	767	729	0.68
31	A	674	640	1.26
32	A	430	408	0.80
33	A	358	340	0.30
34	A	340	323	0.25
35	A	272	259	0.02
36	A	239	227	0.04
37	A	218	207	0.36
38	A	160	152	0.50
39	A	64	61	1.74

Atom	x (Å)	y (Å)	z (Å)
C1	2.059	0.369	0.280
S2	0.751	-0.731	-0.304
C3	-0.707	0.124	0.369
C4	-0.921	1.496	-0.262
C5	-1.915	-0.784	0.147
H6	3.007	-0.143	0.103
H7	2.075	1.320	-0.255
H8	1.961	0.548	1.354
H9	-0.545	0.238	1.448
H10	-0.068	2.160	-0.098
H11	-1.779	-1.754	0.633
H12	-1.072	1.392	-1.340
H13	-1.807	1.975	0.172
H14	-2.814	-0.312	0.556
H15	-2.075	-0.952	-0.923

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8055	2.7779	3.2318	4.1398	1.0920	1.0913	1.0932	2.8565	2.8061	4.4001	3.6710	4.1872	4.9280	4.5030
S2	1.8055		1.8195	2.7857	2.7048	2.3666	2.4411	2.4180	2.3850	3.0118	2.8857	2.9846	3.7538	3.6914	2.9016
C3	2.7779	1.8195		1.5256	1.5276	3.7333	3.0913	2.8752	1.0972	2.1842	2.1785	2.1597	2.1618	2.1599	2.1676
C4	3.2318	2.7857	1.5256		2.5210	4.2722	3.0008	3.4374	2.1563	1.0930	3.4787	1.0942	1.0960	2.7429	2.7861
C5	4.1398	2.7048	1.5276	2.5210		4.9641	4.5282	4.2725	2.1485	3.4839	1.0931	2.7674	2.7609	1.0945	1.0948
H6	1.0920	2.3666	3.7333	4.2722	4.9641		1.7713	1.7709	3.8171	3.8471	5.0781	4.5916	5.2596	5.8414	5.2474
H7	1.0913	2.4411	3.0913	3.0008	4.5282	1.7713		1.7880	3.3063	2.3067	5.0087	3.3295	3.9592	5.2172	4.7773
H8	1.0932	2.4180	2.8752	3.4374	4.2725	1.7709	1.7880		2.5264	2.9702	4.4506	4.1439	4.1985	4.9170	4.8703
H9	2.8565	2.3850	1.0972	2.1563	2.1485	3.8171	3.3063	2.5264		2.5122	2.4813	3.0639	2.4976	2.5000	3.0627
H10	2.8061	3.0118	2.1842	1.0930	3.4839	3.8471	2.3067	2.9702	2.5122		4.3334	1.7725	1.7692	3.7522	3.7934
H11	4.4001	2.8857	2.1785	3.4787	1.0931	5.0781	5.0087	4.4506	2.4813	4.3334		3.7803	3.7570	1.7762	1.7751
H12	3.6710	2.9846	2.1597	1.0942	2.7674	4.5916	3.3295	4.1439	3.0639	1.7725	3.7803		1.7793	3.0878	2.5833
H13	4.1872	3.7538	2.1618	1.0960	2.7609	5.2596	3.9592	4.1985	2.4976	1.7692	3.7570	1.7793		2.5283	3.1361
H14	4.9280	3.6914	2.1599	2.7429	1.0945	5.8414	5.2172	4.9170	2.5000	3.7522	1.7762	3.0878	2.5283		1.7728
H15	4.5030	2.9016	2.1676	2.7861	1.0948	5.2474	4.7773	4.8703	3.0627	3.7934	1.7751	2.5833	3.1361	1.7728

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.050	S2	C1	H6	106.935
S2	C1	H7	112.506	S2	C1	H8	110.651
S2	C3	C4	112.475	S2	C3	C5	107.500
S2	C3	H9	107.099	C3	C4	H10	111.988
C3	C4	H12	109.960	C3	C4	H13	110.017
C3	C5	H11	111.379	C3	C5	H14	109.819
C3	C5	H15	110.402	C4	C3	C5	111.321
C4	C3	H9	109.519	C5	C3	H9	108.771
H6	C1	H7	108.442	H6	C1	H8	108.275
H7	C1	H8	109.879	H10	C4	H12	108.275
H10	C4	H13	107.848	H11	C5	H14	108.571
H11	C5	H15	108.448	H12	C4	H13	108.664
H14	C5	H15	108.138

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

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

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