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	hartrees
Energy at 0K	-556.662340
Energy at 298.15K	-556.672838
Nuclear repulsion energy	239.468068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3143	3026	8.16
2	A	3126	3010	12.01
3	A	3121	3005	27.79
4	A	3119	3003	25.28
5	A	3104	2988	40.33
6	A	3097	2981	12.90
7	A	3045	2931	27.67
8	A	3038	2925	32.93
9	A	3037	2923	24.09
10	A	3030	2917	28.35
11	A	1514	1458	10.44
12	A	1505	1449	6.30
13	A	1494	1439	2.39
14	A	1494	1438	11.03
15	A	1486	1431	5.19
16	A	1473	1418	10.82
17	A	1425	1372	5.49
18	A	1408	1355	7.35
19	A	1367	1316	3.31
20	A	1346	1296	1.20
21	A	1280	1232	32.71
22	A	1183	1139	12.21
23	A	1132	1089	1.00
24	A	1079	1039	3.74
25	A	980	944	7.51
26	A	971	935	2.88
27	A	961	926	0.38
28	A	938	903	1.16
29	A	886	853	1.19
30	A	715	689	0.74
31	A	628	604	2.68
32	A	425	409	1.14
33	A	345	332	0.66
34	A	329	317	0.40
35	A	256	247	0.04
36	A	230	222	0.00
37	A	204	197	0.49
38	A	160	154	0.47
39	A	67	64	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.106	0.373	0.299
S2	0.772	-0.711	-0.323
C3	-0.730	0.125	0.366
C4	-0.985	1.498	-0.262
C5	-1.916	-0.824	0.163
H6	3.049	-0.104	0.022
H7	2.073	1.367	-0.153
H8	2.066	0.459	1.389
H9	-0.551	0.244	1.442
H10	-0.144	2.182	-0.115
H11	-1.747	-1.787	0.654
H12	-1.162	1.404	-1.339
H13	-1.870	1.961	0.193
H14	-2.826	-0.379	0.581
H15	-2.093	-1.008	-0.903

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8270	2.8468	3.3371	4.1976	1.0926	1.0929	1.0942	2.8946	2.9165	4.4310	3.7980	4.2827	4.9965	4.5800
S2	1.8270		1.8520	2.8237	2.7340	2.3808	2.4572	2.4442	2.4036	3.0417	2.9087	3.0411	3.7933	3.7250	2.9382
C3	2.8468	1.8520		1.5311	1.5325	3.8010	3.1091	2.9960	1.0975	2.1916	2.1851	2.1746	2.1682	2.1669	2.1799
C4	3.3371	2.8237	1.5311		2.5372	4.3500	3.0633	3.6221	2.1605	1.0941	3.4943	1.0952	1.0975	2.7610	2.8139
C5	4.1976	2.7340	1.5325	2.5372		5.0182	4.5617	4.3595	2.1539	3.4999	1.0939	2.7906	2.7854	1.0959	1.0960
H6	1.0926	2.3808	3.8010	4.3500	5.0182		1.7740	1.7755	3.8851	3.9294	5.1217	4.6753	5.3377	5.9077	5.3014
H7	1.0929	2.4572	3.1091	3.0633	4.5617	1.7740		1.7898	3.2698	2.3626	5.0193	3.4458	4.0028	5.2526	4.8535
H8	1.0942	2.4442	2.9960	3.6221	4.3595	1.7755	1.7898		2.6263	3.1804	4.4865	4.3311	4.3798	5.0290	4.9702
H9	2.8946	2.4036	1.0975	2.1605	2.1539	3.8851	3.2698	2.6263		2.5190	2.4853	3.0750	2.5004	2.5114	3.0731
H10	2.9165	3.0417	2.1916	1.0941	3.4999	3.9294	2.3626	3.1804	2.5190		4.3487	1.7722	1.7671	3.7730	3.8204
H11	4.4310	2.9087	2.1851	3.4943	1.0939	5.1217	5.0193	4.4865	2.4853	4.3487		3.8074	3.7782	1.7749	1.7743
H12	3.7980	3.0411	2.1746	1.0952	2.7906	4.6753	3.4458	4.3311	3.0750	1.7722	3.8074		1.7772	3.1041	2.6222
H13	4.2827	3.7933	2.1682	1.0975	2.7854	5.3377	4.0028	4.3798	2.5004	1.7671	3.7782	1.7772		2.5576	3.1729
H14	4.9965	3.7250	2.1669	2.7610	1.0959	5.9077	5.2526	5.0290	2.5114	3.7730	1.7749	3.1041	2.5576		1.7706
H15	4.5800	2.9382	2.1799	2.8139	1.0960	5.3014	4.8535	4.9702	3.0731	3.8204	1.7743	2.6222	3.1729	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.388	S2	C1	H6	106.533
S2	C1	H7	112.145	S2	C1	H8	111.089
S2	C3	C4	112.812	S2	C3	C5	107.387
S2	C3	H9	106.326	C3	C4	H10	112.118
C3	C4	H12	110.694	C3	C4	H13	110.047
C3	C5	H11	111.514	C3	C5	H14	109.948
C3	C5	H15	110.976	C4	C3	C5	111.819
C4	C3	H9	109.445	C5	C3	H9	108.834
H6	C1	H7	108.524	H6	C1	H8	108.563
H7	C1	H8	109.840	H10	C4	H12	108.086
H10	C4	H13	107.468	H11	C5	H14	108.286
H11	C5	H15	108.232	H12	C4	H13	108.292
H14	C5	H15	107.765

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

using model chemistry: B3LYPultrafine/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	-0.556
2	S	0.032
3	C	0.051
4	C	-0.534
5	C	-0.600
6	H	0.178
7	H	0.172
8	H	0.173
9	H	0.162
10	H	0.142
11	H	0.163
12	H	0.161
13	H	0.146
14	H	0.150
15	H	0.161

	x	y	z	Total
	-0.269	1.412	1.006	1.754
CHELPG
AIM
ESP

	x	y	z
x	12.095	-0.043	-0.007
y	-0.043	9.981	0.141
z	-0.007	0.141	8.818

<r²>	185.912
(<r²>)^1/2	13.635

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

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

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