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	hartrees
Energy at 0K	-556.660088
Energy at 298.15K	-556.670658
Nuclear repulsion energy	241.532070

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3018	9.31
2	A	3146	3003	11.79
3	A	3143	3000	32.36
4	A	3139	2996	30.04
5	A	3128	2985	40.84
6	A	3119	2977	15.88
7	A	3063	2923	24.40
8	A	3058	2919	20.95
9	A	3057	2918	37.21
10	A	3050	2911	25.81
11	A	1530	1460	11.20
12	A	1520	1450	7.07
13	A	1509	1440	12.68
14	A	1507	1439	4.11
15	A	1500	1431	3.89
16	A	1489	1421	12.02
17	A	1434	1369	6.91
18	A	1418	1354	10.29
19	A	1383	1320	2.38
20	A	1358	1296	0.73
21	A	1299	1240	30.38
22	A	1195	1141	11.67
23	A	1155	1102	1.32
24	A	1092	1042	5.05
25	A	994	949	10.91
26	A	985	940	6.56
27	A	972	928	1.03
28	A	942	899	1.42
29	A	909	867	0.88
30	A	744	710	1.00
31	A	651	621	2.25
32	A	425	406	1.11
33	A	347	332	0.50
34	A	331	316	0.44
35	A	259	247	0.02
36	A	232	221	0.01
37	A	205	196	0.50
38	A	163	155	0.45
39	A	69	66	2.12

Atom	x (Å)	y (Å)	z (Å)
C1	2.080	0.367	0.286
S2	0.760	-0.714	-0.311
C3	-0.720	0.126	0.367
C4	-0.958	1.491	-0.257
C5	-1.903	-0.807	0.152
H6	3.022	-0.120	0.033
H7	2.062	1.346	-0.192
H8	2.034	0.484	1.369
H9	-0.548	0.238	1.442
H10	-0.118	2.170	-0.098
H11	-1.747	-1.771	0.638
H12	-1.119	1.402	-1.334
H13	-1.844	1.960	0.182
H14	-2.813	-0.362	0.563
H15	-2.073	-0.987	-0.912

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8079	2.8119	3.2848	4.1550	1.0895	1.0898	1.0910	2.8747	2.8688	4.3983	3.7323	4.2366	4.9552	4.5297
S2	1.8079		1.8311	2.7956	2.7043	2.3640	2.4405	2.4253	2.3854	3.0217	2.8813	3.0086	3.7647	3.6947	2.9085
C3	2.8119	1.8311		1.5201	1.5218	3.7646	3.0895	2.9528	1.0951	2.1807	2.1742	2.1631	2.1595	2.1581	2.1690
C4	3.2848	2.7956	1.5201		2.5186	4.3033	3.0248	3.5516	2.1510	1.0913	3.4741	1.0923	1.0944	2.7475	2.7955
C5	4.1550	2.7043	1.5218	2.5186		4.9739	4.5258	4.3185	2.1429	3.4799	1.0911	2.7753	2.7685	1.0929	1.0930
H6	1.0895	2.3640	3.7646	4.3033	4.9739		1.7665	1.7680	3.8547	3.8882	5.0827	4.6185	5.2937	5.8638	5.2537
H7	1.0898	2.4405	3.0895	3.0248	4.5258	1.7665		1.7843	3.2736	2.3330	4.9922	3.3808	3.9720	5.2212	4.8027
H8	1.0910	2.4253	2.9528	3.5516	4.3185	1.7680	1.7843		2.5950	3.1027	4.4628	4.2536	4.3160	4.9862	4.9232
H9	2.8747	2.3854	1.0951	2.1510	2.1429	3.8547	3.2736	2.5950		2.5075	2.4741	3.0638	2.4966	2.5028	3.0611
H10	2.8688	3.0217	2.1807	1.0913	3.4799	3.8882	2.3330	3.1027	2.5075		4.3274	1.7663	1.7605	3.7561	3.8014
H11	4.3983	2.8813	2.1742	3.4741	1.0911	5.0827	4.9922	4.4628	2.4741	4.3274		3.7884	3.7609	1.7687	1.7679
H12	3.7323	3.0086	2.1631	1.0923	2.7753	4.6185	3.3808	4.2536	3.0638	1.7663	3.7884		1.7708	3.0947	2.6067
H13	4.2366	3.7647	2.1595	1.0944	2.7685	5.2937	3.9720	4.3160	2.4966	1.7605	3.7609	1.7708		2.5455	3.1528
H14	4.9552	3.6947	2.1581	2.7475	1.0929	5.8638	5.2212	4.9862	2.5028	3.7561	1.7687	3.0947	2.5455		1.7646
H15	4.5297	2.9085	2.1690	2.7955	1.0930	5.2537	4.8027	4.9232	3.0611	3.8014	1.7679	2.6067	3.1528	1.7646

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.192	S2	C1	H6	106.709
S2	C1	H7	112.371	S2	C1	H8	111.151
S2	C3	C4	112.740	S2	C3	C5	107.161
S2	C3	H9	106.485	C3	C4	H10	112.205
C3	C4	H12	110.732	C3	C4	H13	110.314
C3	C5	H11	111.576	C3	C5	H14	110.179
C3	C5	H15	111.039	C4	C3	C5	111.785
C4	C3	H9	109.603	C5	C3	H9	108.856
H6	C1	H7	108.300	H6	C1	H8	108.343
H7	C1	H8	109.802	H10	C4	H12	107.975
H10	C4	H13	107.308	H11	C5	H14	108.165
H11	C5	H15	108.085	H12	C4	H13	108.151
H14	C5	H15	107.660

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

using model chemistry: mPW1PW91/6-311G*

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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Number	Element	Mulliken
1	C	-0.826
2	S	0.134
3	C	-0.421
4	C	-0.624
5	C	-0.660
6	H	0.257
7	H	0.252
8	H	0.246
9	H	0.246
10	H	0.230
11	H	0.245
12	H	0.238
13	H	0.222
14	H	0.228
15	H	0.235

	x	y	z	Total
	-0.278	1.431	0.981	1.757
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	182.530
(<r²>)^1/2	13.510

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

using model chemistry: mPW1PW91/6-311G*

States and conformations

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