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	hartrees
Energy at 0K	-556.525531
Energy at 298.15K	-556.535809
Nuclear repulsion energy	237.074847

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3047	9.29
2	A	3045	3029	12.65
3	A	3042	3025	29.88
4	A	3038	3022	29.27
5	A	3023	3007	40.53
6	A	3014	2998	15.81
7	A	2968	2952	30.23
8	A	2962	2946	40.59
9	A	2956	2940	23.95
10	A	2952	2936	31.43
11	A	1476	1468	8.72
12	A	1466	1459	6.89
13	A	1457	1449	3.37
14	A	1455	1447	9.70
15	A	1449	1441	5.28
16	A	1434	1427	9.54
17	A	1386	1378	4.03
18	A	1367	1360	5.70
19	A	1323	1316	4.65
20	A	1305	1298	2.04
21	A	1237	1231	34.03
22	A	1145	1139	14.54
23	A	1090	1084	1.16
24	A	1045	1040	4.04
25	A	949	944	7.26
26	A	941	936	3.05
27	A	930	925	0.40
28	A	911	907	0.99
29	A	848	843	1.53
30	A	671	667	0.68
31	A	591	588	3.16
32	A	412	410	1.25
33	A	332	330	0.70
34	A	316	314	0.45
35	A	245	243	0.04
36	A	219	218	0.00
37	A	193	192	0.47
38	A	151	150	0.38
39	A	66	65	1.83

Atom	x (Å)	y (Å)	z (Å)
C1	2.131	0.380	0.309
S2	0.784	-0.713	-0.332
C3	-0.742	0.128	0.367
C4	-1.009	1.508	-0.267
C5	-1.929	-0.839	0.171
H6	3.078	-0.096	0.016
H7	2.092	1.386	-0.133
H8	2.096	0.450	1.407
H9	-0.554	0.249	1.449
H10	-0.163	2.199	-0.128
H11	-1.751	-1.804	0.669
H12	-1.199	1.412	-1.348
H13	-1.896	1.973	0.200
H14	-2.847	-0.396	0.593
H15	-2.111	-1.031	-0.900

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8488	2.8845	3.3861	4.2414	1.0996	1.1001	1.1013	2.9206	2.9603	4.4685	3.8601	4.3324	5.0465	4.6309
S2	1.8488		1.8774	2.8553	2.7623	2.4006	2.4809	2.4692	2.4270	3.0688	2.9358	3.0791	3.8316	3.7607	2.9672
C3	2.8845	1.8774		1.5423	1.5438	3.8426	3.1405	3.0393	1.1047	2.2069	2.2006	2.1914	2.1830	2.1815	2.1965
C4	3.3861	2.8553	1.5423		2.5588	4.3999	3.1060	3.6828	2.1764	1.1012	3.5213	1.1023	1.1050	2.7830	2.8399
C5	4.2414	2.7623	1.5438	2.5588		5.0644	4.6055	4.4034	2.1700	3.5269	1.1010	2.8124	2.8125	1.1033	1.1030
H6	1.0996	2.4006	3.8426	4.3999	5.0644		1.7868	1.7889	3.9205	3.9740	5.1635	4.7357	5.3907	5.9610	5.3512
H7	1.1001	2.4809	3.1405	3.1060	4.6055	1.7868		1.8028	3.2862	2.3966	5.0583	3.5077	4.0446	5.3008	4.9085
H8	1.1013	2.4692	3.0393	3.6828	4.4034	1.7889	1.8028		2.6581	3.2433	4.5189	4.4016	4.4400	5.0807	5.0212
H9	2.9206	2.4270	1.1047	2.1764	2.1700	3.9205	3.2862	2.6581		2.5384	2.5014	3.0976	2.5165	2.5314	3.0954
H10	2.9603	3.0688	2.2069	1.1012	3.5269	3.9740	2.3966	3.2433	2.5384		4.3800	1.7836	1.7785	3.8029	3.8506
H11	4.4685	2.9358	2.2006	3.5213	1.1010	5.1635	5.0583	4.5189	2.5014	4.3800		3.8369	3.8093	1.7864	1.7859
H12	3.8601	3.0791	2.1914	1.1023	2.8124	4.7357	3.5077	4.4016	3.0976	1.7836	3.8369		1.7886	3.1236	2.6466
H13	4.3324	3.8316	2.1830	1.1050	2.8125	5.3907	4.0446	4.4400	2.5165	1.7785	3.8093	1.7886		2.5832	3.2070
H14	5.0465	3.7607	2.1815	2.7830	1.1033	5.9610	5.3008	5.0807	2.5314	3.8029	1.7864	3.1236	2.5832		1.7818
H15	4.6309	2.9672	2.1965	2.8399	1.1030	5.3512	4.9085	5.0212	3.0954	3.8506	1.7859	2.6466	3.2070	1.7818

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.448	S2	C1	H6	106.216
S2	C1	H7	112.042	S2	C1	H8	111.099
S2	C3	C4	112.858	S2	C3	C5	107.289
S2	C3	H9	106.029	C3	C4	H10	112.118
C3	C4	H12	110.813	C3	C4	H13	109.993
C3	C5	H11	111.522	C3	C5	H14	109.878
C3	C5	H15	111.069	C4	C3	C5	112.019
C4	C3	H9	109.499	C5	C3	H9	108.902
H6	C1	H7	108.640	H6	C1	H8	108.738
H7	C1	H8	109.960	H10	C4	H12	108.084
H10	C4	H13	107.441	H11	C5	H14	108.280
H11	C5	H15	108.248	H12	C4	H13	108.250
H14	C5	H15	107.720

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

using model chemistry: BLYP/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	-0.568
2	S	0.050
3	C	0.079
4	C	-0.543
5	C	-0.610
6	H	0.176
7	H	0.172
8	H	0.173
9	H	0.157
10	H	0.141
11	H	0.161
12	H	0.159
13	H	0.145
14	H	0.148
15	H	0.159

	x	y	z	Total
	-0.277	1.374	0.998	1.721
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>	189.610
(<r²>)^1/2	13.770

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

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

States and conformations

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