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	hartrees
Energy at 0K	-555.457084
Energy at 298.15K	-555.467803
HF Energy	-554.804142
Nuclear repulsion energy	241.730635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3220	3036	7.88
2	A	3209	3026	8.27
3	A	3204	3022	23.94
4	A	3203	3021	12.21
5	A	3192	3010	26.63
6	A	3185	3004	11.61
7	A	3113	2936	17.80
8	A	3104	2927	20.60
9	A	3103	2926	17.01
10	A	3100	2923	16.45
11	A	1572	1482	9.09
12	A	1562	1473	4.93
13	A	1553	1464	10.63
14	A	1551	1463	2.83
15	A	1544	1456	3.08
16	A	1529	1442	10.14
17	A	1476	1392	5.81
18	A	1459	1376	6.64
19	A	1437	1355	3.24
20	A	1392	1313	1.78
21	A	1345	1268	28.63
22	A	1230	1160	7.37
23	A	1182	1114	1.17
24	A	1123	1059	3.23
25	A	1031	972	7.14
26	A	1021	963	6.24
27	A	999	942	0.48
28	A	964	909	1.59
29	A	935	882	0.87
30	A	773	729	0.73
31	A	678	639	1.23
32	A	439	414	0.84
33	A	359	339	0.60
34	A	346	326	0.33
35	A	270	255	0.07
36	A	246	232	0.04
37	A	222	209	0.47
38	A	167	157	0.63
39	A	65	62	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.062	0.371	0.284
S2	0.752	-0.729	-0.307
C3	-0.712	0.128	0.372
C4	-0.929	1.493	-0.264
C5	-1.907	-0.790	0.151
H6	3.010	-0.109	0.031
H7	2.026	1.348	-0.200
H8	2.010	0.493	1.369
H9	-0.542	0.244	1.449
H10	-0.074	2.156	-0.109
H11	-1.764	-1.754	0.644
H12	-1.091	1.388	-1.341
H13	-1.810	1.973	0.176
H14	-2.812	-0.323	0.554
H15	-2.064	-0.967	-0.918

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8098	2.7862	3.2416	4.1379	1.0917	1.0912	1.0925	2.8559	2.8118	4.3910	3.6903	4.1920	4.9303	4.5012
S2	1.8098		1.8269	2.7863	2.6990	2.3656	2.4391	2.4256	2.3885	3.0074	2.8779	2.9912	3.7543	3.6883	2.8913
C3	2.7862	1.8269		1.5214	1.5232	3.7447	3.0518	2.9220	1.0967	2.1797	2.1731	2.1597	2.1556	2.1552	2.1657
C4	3.2416	2.7863	1.5214		2.5179	4.2622	2.9596	3.5082	2.1550	1.0931	3.4734	1.0935	1.0957	2.7408	2.7868
C5	4.1379	2.6990	1.5232	2.5179		4.9654	4.4908	4.2985	2.1491	3.4794	1.0927	2.7630	2.7641	1.0945	1.0943
H6	1.0917	2.3656	3.7447	4.2622	4.9654		1.7729	1.7747	3.8408	3.8288	5.0859	4.5759	5.2521	5.8486	5.2326
H7	1.0912	2.4391	3.0518	2.9596	4.4908	1.7729		1.7865	3.2456	2.2523	4.9698	3.3198	3.9051	5.1736	4.7547
H8	1.0925	2.4256	2.9220	3.5082	4.2985	1.7747	1.7865		2.5660	3.0488	4.4515	4.2144	4.2672	4.9579	4.8949
H9	2.8559	2.3885	1.0967	2.1550	2.1491	3.8408	3.2456	2.5660		2.5102	2.4765	3.0647	2.4929	2.5045	3.0635
H10	2.8118	3.0074	2.1797	1.0931	3.4794	3.8288	2.2523	3.0488	2.5102		4.3256	1.7723	1.7689	3.7524	3.7905
H11	4.3910	2.8779	2.1731	3.4734	1.0927	5.0859	4.9698	4.4515	2.4765	4.3256		3.7770	3.7562	1.7758	1.7746
H12	3.6903	2.9912	2.1597	1.0935	2.7630	4.5759	3.3198	4.2144	3.0647	1.7723	3.7770		1.7775	3.0790	2.5832
H13	4.1920	3.7543	2.1556	1.0957	2.7641	5.2521	3.9051	4.2672	2.4929	1.7689	3.7562	1.7775		2.5331	3.1467
H14	4.9303	3.6883	2.1552	2.7408	1.0945	5.8486	5.1736	4.9579	2.5045	3.7524	1.7758	3.0790	2.5331		1.7718
H15	4.5012	2.8913	2.1657	2.7868	1.0943	5.2326	4.7547	4.8949	3.0635	3.7905	1.7746	2.5832	3.1467	1.7718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.013	S2	C1	H6	106.602
S2	C1	H7	112.057	S2	C1	H8	110.957
S2	C3	C4	112.320	S2	C3	C5	106.995
S2	C3	H9	106.895	C3	C4	H10	111.918
C3	C4	H12	110.293	C3	C4	H13	109.839
C3	C5	H11	111.280	C3	C5	H14	109.757
C3	C5	H15	110.594	C4	C3	C5	111.585
C4	C3	H9	109.732	C5	C3	H9	109.143
H6	C1	H7	108.617	H6	C1	H8	108.687
H7	C1	H8	109.792	H10	C4	H12	108.292
H10	C4	H13	107.832	H11	C5	H14	108.564
H11	C5	H15	108.467	H12	C4	H13	108.571
H14	C5	H15	108.094

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

using model chemistry: MP2/6-31G*

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: MP2/6-31G*

States and conformations

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