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	hartrees
Energy at 0K	-38.717371
Energy at 298.15K	-38.727712
Nuclear repulsion energy	102.680107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3049	16.77
2	A	3115	3036	27.90
3	A	3092	3013	56.35
4	A	3086	3007	31.86
5	A	3069	2991	64.07
6	A	3060	2982	16.77
7	A	3013	2936	15.59
8	A	3006	2929	41.55
9	A	2986	2910	47.85
10	A	2978	2902	36.79
11	A	1528	1489	10.46
12	A	1520	1482	6.98
13	A	1510	1472	1.41
14	A	1508	1470	10.12
15	A	1498	1460	7.98
16	A	1486	1448	13.89
17	A	1439	1402	7.55
18	A	1423	1386	12.21
19	A	1368	1333	2.91
20	A	1349	1315	1.97
21	A	1276	1244	37.29
22	A	1190	1159	18.85
23	A	1140	1111	1.45
24	A	1083	1056	6.20
25	A	983	958	11.26
26	A	969	945	3.62
27	A	969	944	1.52
28	A	945	921	1.03
29	A	883	860	1.94
30	A	674	657	1.90
31	A	591	576	5.14
32	A	413	402	1.43
33	A	329	320	1.04
34	A	316	307	0.75
35	A	243	237	0.11
36	A	216	211	0.00
37	A	189	184	0.59
38	A	133	129	0.45
39	A	55	54	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	2.333	0.012	0.185
S2	0.845	-0.928	-0.521
C3	-0.608	0.012	0.331
C4	-0.741	1.461	-0.189
C5	-1.885	-0.825	0.086
H6	3.220	-0.548	-0.122
H7	2.386	1.027	-0.218
H8	2.279	0.036	1.279
H9	-0.366	0.014	1.403
H10	0.171	2.046	-0.014
H11	-1.779	-1.841	0.484
H12	-0.951	1.467	-1.266
H13	-1.569	1.971	0.328
H14	-2.745	-0.348	0.579
H15	-2.108	-0.895	-0.987

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8960	2.9442	3.4190	4.3013	1.0937	1.0938	1.0953	2.9600	2.9747	4.5199	3.8738	4.3683	5.1054	4.6812
S2	1.8960		1.9290	2.8877	2.7993	2.4379	2.5079	2.4950	2.4605	3.0913	2.9546	3.0858	3.8675	3.7995	2.9899
C3	2.9442	1.9290		1.5456	1.5464	3.8954	3.2089	3.0389	1.0990	2.2049	2.1972	2.1876	2.1824	2.1811	2.1927
C4	3.4190	2.8877	1.5456		2.5710	4.4426	3.1576	3.6480	2.1835	1.0971	3.5262	1.0973	1.1010	2.8066	2.8382
C5	4.3013	2.7993	1.5464	2.5710		5.1174	4.6656	4.4167	2.1789	3.5321	1.0963	2.8203	2.8241	1.0996	1.0982
H6	1.0937	2.4379	3.8954	4.4426	5.1174		1.7852	1.7862	3.9368	4.0049	5.1993	4.7719	5.4302	6.0096	5.4089
H7	1.0938	2.5079	3.2089	3.1576	4.6656	1.7852		1.7987	3.3503	2.4467	5.1057	3.5253	4.1027	5.3715	4.9477
H8	1.0953	2.4950	3.0389	3.6480	4.4167	1.7862	1.7987		2.6475	3.1867	4.5417	4.3541	4.4109	5.0870	5.0246
H9	2.9600	2.4605	1.0990	2.1835	2.1789	3.9368	3.3503	2.6475		2.5340	2.5071	3.0944	2.5362	2.5439	3.0941
H10	2.9747	3.0913	2.2049	1.0971	3.5321	4.0049	2.4467	3.1867	2.5340		4.3766	1.7774	1.7747	3.8185	3.8449
H11	4.5199	2.9546	2.1972	3.5262	1.0963	5.1993	5.1057	4.5417	2.5071	4.3766		3.8328	3.8210	1.7806	1.7792
H12	3.8738	3.0858	2.1876	1.0973	2.8203	4.7719	3.5253	4.3541	3.0944	1.7774	3.8328		1.7822	3.1490	2.6449
H13	4.3683	3.8675	2.1824	1.1010	2.8241	5.4302	4.1027	4.4109	2.5362	1.7747	3.8210	1.7822		2.6122	3.1990
H14	5.1054	3.7995	2.1811	2.8066	1.0996	6.0096	5.3715	5.0870	2.5439	3.8185	1.7806	3.1490	2.6122		1.7770
H15	4.6812	2.9899	2.1927	2.8382	1.0982	5.4089	4.9477	5.0246	3.0941	3.8449	1.7792	2.6449	3.1990	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.656	S2	C1	H6	106.138
S2	C1	H7	111.183	S2	C1	H8	110.149
S2	C3	C4	111.949	S2	C3	C5	106.790
S2	C3	H9	105.386	C3	C4	H10	111.977
C3	C4	H12	110.584	C3	C4	H13	109.959
C3	C5	H11	111.352	C3	C5	H14	109.888
C3	C5	H15	110.879	C4	C3	C5	112.511
C4	C3	H9	110.165	C5	C3	H9	109.748
H6	C1	H7	109.393	H6	C1	H8	109.369
H7	C1	H8	110.502	H10	C4	H12	108.187
H10	C4	H13	107.678	H11	C5	H14	108.367
H11	C5	H15	108.342	H12	C4	H13	108.337
H14	C5	H15	107.907

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

using model chemistry: B3LYP/CEP-121G

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	-0.678
2	S	0.221
3	C	-0.261
4	C	-0.428
5	C	-0.478
6	H	0.183
7	H	0.183
8	H	0.177
9	H	0.161
10	H	0.150
11	H	0.167
12	H	0.158
13	H	0.140
14	H	0.146
15	H	0.158

	x	y	z	Total
	-0.186	1.487	1.247	1.950
CHELPG
AIM
ESP

	x	y	z
x	12.389	-0.239	-0.190
y	-0.239	9.488	0.591
z	-0.190	0.591	8.291

<r²>	150.661
(<r²>)^1/2	12.274

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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