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	hartrees
Energy at 0K	-556.228196
Energy at 298.15K	-556.238561
Nuclear repulsion energy	239.354155

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3092	3050	6.07
2	A	3077	3035	17.35
3	A	3071	3029	17.85
4	A	3069	3027	18.54
5	A	3060	3018	26.09
6	A	3051	3009	17.34
7	A	2984	2944	4.34
8	A	2984	2943	44.41
9	A	2976	2935	22.61
10	A	2974	2933	20.77
11	A	1472	1452	6.30
12	A	1462	1442	5.44
13	A	1452	1432	8.72
14	A	1450	1430	4.80
15	A	1444	1424	4.73
16	A	1429	1409	8.93
17	A	1378	1359	4.50
18	A	1361	1342	7.06
19	A	1321	1303	3.35
20	A	1304	1286	1.23
21	A	1237	1220	32.29
22	A	1149	1133	12.91
23	A	1113	1097	1.06
24	A	1048	1034	4.43
25	A	953	940	9.20
26	A	944	931	5.03
27	A	934	921	1.64
28	A	906	894	1.77
29	A	875	863	0.84
30	A	711	701	0.81
31	A	618	610	2.03
32	A	410	404	1.01
33	A	335	331	0.94
34	A	317	313	0.46
35	A	250	247	0.06
36	A	226	223	0.01
37	A	200	198	0.55
38	A	158	156	0.46
39	A	70	69	1.91

Atom	x (Å)	y (Å)	z (Å)
C1	2.098	0.374	0.290
S2	0.768	-0.721	-0.315
C3	-0.729	0.128	0.369
C4	-0.970	1.502	-0.262
C5	-1.918	-0.816	0.156
H6	3.048	-0.102	0.007
H7	2.057	1.373	-0.170
H8	2.068	0.469	1.388
H9	-0.552	0.245	1.455
H10	-0.117	2.183	-0.112
H11	-1.758	-1.786	0.651
H12	-1.143	1.406	-1.346
H13	-1.857	1.979	0.190
H14	-2.836	-0.364	0.567
H15	-2.086	-1.000	-0.918

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8252	2.8386	3.3145	4.1902	1.1001	1.1011	1.1020	2.8974	2.8873	4.4339	3.7748	4.2694	4.9964	4.5662
S2	1.8252		1.8522	2.8219	2.7288	2.3843	2.4628	2.4500	2.4100	3.0420	2.9065	3.0400	3.7994	3.7279	2.9306
C3	2.8386	1.8522		1.5311	1.5327	3.8017	3.0990	2.9960	1.1061	2.1973	2.1912	2.1792	2.1749	2.1728	2.1843
C4	3.3145	2.8219	1.5311		2.5387	4.3344	3.0307	3.6078	2.1688	1.1016	3.5023	1.1023	1.1045	2.7663	2.8168
C5	4.1902	2.7288	1.5327	2.5387		5.0194	4.5493	4.3649	2.1626	3.5079	1.1010	2.7915	2.7951	1.1028	1.1031
H6	1.1001	2.3843	3.8017	4.3344	5.0194		1.7857	1.7872	3.8963	3.9049	5.1332	4.6555	5.3316	5.9169	5.2936
H7	1.1011	2.4628	3.0990	3.0307	4.5493	1.7857		1.8016	3.2745	2.3202	5.0206	3.4098	3.9772	5.2444	4.8325
H8	1.1020	2.4500	2.9960	3.6078	4.3649	1.7872	1.8016		2.6305	3.1557	4.5015	4.3206	4.3729	5.0416	4.9728
H9	2.8974	2.4100	1.1061	2.1688	2.1626	3.8963	3.2745	2.6305		2.5298	2.4951	3.0897	2.5119	2.5251	3.0878
H10	2.8873	3.0420	2.1973	1.1016	3.5079	3.9049	2.3202	3.1557	2.5298		4.3619	1.7838	1.7784	3.7869	3.8282
H11	4.4339	2.9065	2.1912	3.5023	1.1010	5.1332	5.0206	4.5015	2.4951	4.3619		3.8151	3.7943	1.7871	1.7855
H12	3.7748	3.0400	2.1792	1.1023	2.7915	4.6555	3.4098	4.3206	3.0897	1.7838	3.8151		1.7885	3.1077	2.6188
H13	4.2694	3.7994	2.1749	1.1045	2.7951	5.3316	3.9772	4.3729	2.5119	1.7784	3.7943	1.7885		2.5666	3.1861
H14	4.9964	3.7279	2.1728	2.7663	1.1028	5.9169	5.2444	5.0416	2.5251	3.7869	1.7871	3.1077	2.5666		1.7814
H15	4.5662	2.9306	2.1843	2.8168	1.1031	5.2936	4.8325	4.9728	3.0878	3.8282	1.7855	2.6188	3.1861	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.043	S2	C1	H6	106.541
S2	C1	H7	112.246	S2	C1	H8	111.228
S2	C3	C4	112.692	S2	C3	C5	107.069
S2	C3	H9	106.357	C3	C4	H10	112.118
C3	C4	H12	110.634	C3	C4	H13	110.159
C3	C5	H11	111.556	C3	C5	H14	109.989
C3	C5	H15	110.882	C4	C3	C5	111.913
C4	C3	H9	109.588	C5	C3	H9	109.004
H6	C1	H7	108.438	H6	C1	H8	108.505
H7	C1	H8	109.729	H10	C4	H12	108.077
H10	C4	H13	107.438	H11	C5	H14	108.367
H11	C5	H15	108.209	H12	C4	H13	108.276
H14	C5	H15	107.717

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

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.518
2	S	0.086
3	C	-0.237
4	C	-0.346
5	C	-0.364
6	H	0.160
7	H	0.153
8	H	0.150
9	H	0.140
10	H	0.121
11	H	0.138
12	H	0.136
13	H	0.121
14	H	0.124
15	H	0.137

	x	y	z	Total
	-0.280	1.397	0.940	1.707
CHELPG
AIM
ESP

	x	y	z
x	11.281	-0.014	-0.050
y	-0.014	8.870	0.290
z	-0.050	0.290	7.604

<r²>	184.902
(<r²>)^1/2	13.598

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

using model chemistry: PBEPBE/6-31G**

States and conformations

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