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	hartrees
Energy at 0K	-556.560524
Energy at 298.15K	-556.570955
HF Energy	-556.560524
Nuclear repulsion energy	239.384774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3096	3043	11.17
2	A	3078	3025	21.36
3	A	3076	3023	28.95
4	A	3073	3020	27.50
5	A	3060	3008	42.84
6	A	3052	2999	17.99
7	A	2990	2939	24.41
8	A	2987	2936	50.74
9	A	2982	2931	29.64
10	A	2978	2927	34.25
11	A	1488	1462	8.74
12	A	1478	1452	5.46
13	A	1467	1442	12.15
14	A	1466	1441	2.90
15	A	1458	1432	3.60
16	A	1444	1419	10.66
17	A	1395	1371	5.16
18	A	1376	1353	6.48
19	A	1338	1315	4.26
20	A	1318	1295	1.32
21	A	1254	1233	33.15
22	A	1158	1138	12.80
23	A	1110	1091	0.98
24	A	1060	1042	3.95
25	A	965	948	7.43
26	A	954	938	3.03
27	A	943	927	0.34
28	A	919	903	1.12
29	A	868	853	1.21
30	A	694	682	0.76
31	A	612	602	2.85
32	A	419	412	1.15
33	A	343	337	0.68
34	A	328	322	0.36
35	A	253	248	0.07
36	A	232	228	0.11
37	A	211	207	0.38
38	A	164	161	0.45
39	A	61	60	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	2.096	0.377	0.290
S2	0.769	-0.728	-0.313
C3	-0.728	0.127	0.369
C4	-0.960	1.503	-0.265
C5	-1.926	-0.807	0.156
H6	3.047	-0.116	0.056
H7	2.075	1.355	-0.207
H8	2.028	0.512	1.378
H9	-0.553	0.244	1.450
H10	-0.111	2.180	-0.102
H11	-1.773	-1.776	0.647
H12	-1.119	1.407	-1.347
H13	-1.851	1.975	0.177
H14	-2.835	-0.347	0.569
H15	-2.096	-0.986	-0.916

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8291	2.8358	3.3032	4.1949	1.0963	1.0969	1.0983	2.8942	2.8760	4.4418	3.7517	4.2595	4.9917	4.5697
S2	1.8291		1.8533	2.8229	2.7365	2.3877	2.4608	2.4457	2.4080	3.0451	2.9118	3.0315	3.7961	3.7296	2.9387
C3	2.8358	1.8533		1.5329	1.5344	3.7953	3.1139	2.9599	1.1018	2.1945	2.1889	2.1762	2.1714	2.1693	2.1817
C4	3.3032	2.8229	1.5329		2.5398	4.3331	3.0390	3.5505	2.1662	1.0974	3.4999	1.0987	1.1010	2.7638	2.8127
C5	4.1949	2.7365	1.5344	2.5398		5.0219	4.5626	4.3440	2.1608	3.5048	1.0975	2.7951	2.7837	1.0994	1.0994
H6	1.0963	2.3877	3.7953	4.3331	5.0219		1.7818	1.7829	3.8765	3.9069	5.1317	4.6519	5.3268	5.9088	5.3056
H7	1.0969	2.4608	3.1139	3.0390	4.5626	1.7818		1.7958	3.2992	2.3389	5.0338	3.3919	3.9935	5.2547	4.8351
H8	1.0983	2.4457	2.9599	3.5505	4.3440	1.7829	1.7958		2.5952	3.0894	4.4960	4.2579	4.3161	5.0042	4.9508
H9	2.8942	2.4080	1.1018	2.1662	2.1608	3.8765	3.2992	2.5952		2.5198	2.4932	3.0820	2.5107	2.5174	3.0811
H10	2.8760	3.0451	2.1945	1.0974	3.5048	3.9069	2.3389	3.0894	2.5198		4.3558	1.7792	1.7741	3.7760	3.8240
H11	4.4418	2.9118	2.1889	3.4999	1.0975	5.1317	5.0338	4.4960	2.4932	4.3558		3.8128	3.7819	1.7824	1.7813
H12	3.7517	3.0315	2.1762	1.0987	2.7951	4.6519	3.3919	4.2579	3.0820	1.7792	3.8128		1.7842	3.1138	2.6200
H13	4.2595	3.7961	2.1714	1.1010	2.7837	5.3268	3.9935	4.3161	2.5107	1.7741	3.7819	1.7842		2.5530	3.1658
H14	4.9917	3.7296	2.1693	2.7638	1.0994	5.9088	5.2547	5.0042	2.5174	3.7760	1.7824	3.1138	2.5530		1.7773
H15	4.5697	2.9387	2.1817	2.8127	1.0994	5.3056	4.8351	4.9508	3.0811	3.8240	1.7813	2.6200	3.1658	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.528	S2	C1	H6	107.042
S2	C1	H7	112.239	S2	C1	H8	110.984
S2	C3	C4	113.046	S2	C3	C5	107.617
S2	C3	H9	106.481	C3	C4	H10	112.251
C3	C4	H12	110.443	C3	C4	H13	110.080
C3	C5	H11	111.542	C3	C5	H14	110.039
C3	C5	H15	110.748	C4	C3	C5	111.602
C4	C3	H9	109.257	C5	C3	H9	108.627
H6	C1	H7	108.356	H6	C1	H8	108.459
H7	C1	H8	109.625	H10	C4	H12	108.149
H10	C4	H13	107.445	H11	C5	H14	108.337
H11	C5	H15	108.266	H12	C4	H13	108.341
H14	C5	H15	107.793

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

using model chemistry: B97D3/6-31+G**

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	-0.569
2	S	0.014
3	C	0.083
4	C	-0.568
5	C	-0.635
6	H	0.185
7	H	0.179
8	H	0.178
9	H	0.170
10	H	0.150
11	H	0.170
12	H	0.167
13	H	0.152
14	H	0.156
15	H	0.167

	x	y	z	Total
	-0.273	1.422	0.968	1.742
CHELPG
AIM
ESP

	x	y	z
x	12.372	-0.054	-0.005
y	-0.054	10.273	0.131
z	-0.005	0.131	9.012

<r²>	185.412
(<r²>)^1/2	13.617

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

using model chemistry: B97D3/6-31+G**

States and conformations

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