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	hartrees
Energy at 0K	-554.642646
Energy at 298.15K	-554.653084
Nuclear repulsion energy	239.282028

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3132	3068	2.90
2	A	3106	3043	10.96
3	A	3090	3028	12.74
4	A	3083	3020	18.95
5	A	3072	3010	20.05
6	A	3064	3002	13.48
7	A	3004	2943	17.90
8	A	2991	2931	19.26
9	A	2984	2923	16.33
10	A	2977	2916	21.71
11	A	1485	1455	15.31
12	A	1478	1448	10.07
13	A	1466	1436	25.49
14	A	1465	1435	4.63
15	A	1453	1424	6.89
16	A	1445	1416	19.16
17	A	1399	1370	19.49
18	A	1383	1355	28.02
19	A	1341	1314	3.57
20	A	1332	1305	0.42
21	A	1248	1223	30.33
22	A	1180	1156	16.00
23	A	1164	1140	1.22
24	A	1067	1045	7.26
25	A	975	955	12.42
26	A	962	942	6.03
27	A	958	938	8.06
28	A	930	911	3.45
29	A	917	898	0.99
30	A	704	690	0.80
31	A	608	595	3.07
32	A	416	408	1.46
33	A	338	331	1.34
34	A	323	316	0.81
35	A	258	253	0.21
36	A	237	232	0.10
37	A	214	210	0.73
38	A	139	137	0.60
39	A	69	67	2.09

Atom	x (Å)	y (Å)	z (Å)
C1	2.084	0.402	0.264
S2	0.758	-0.778	-0.281
C3	-0.750	0.143	0.383
C4	-0.898	1.494	-0.273
C5	-1.942	-0.752	0.135
H6	3.048	-0.072	0.027
H7	2.012	1.360	-0.274
H8	2.023	0.573	1.351
H9	-0.576	0.257	1.472
H10	-0.014	2.136	-0.112
H11	-1.822	-1.736	0.620
H12	-1.043	1.374	-1.362
H13	-1.777	2.026	0.139
H14	-2.861	-0.280	0.526
H15	-2.080	-0.916	-0.950

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8567	2.8488	3.2207	4.1902	1.1000	1.1017	1.1024	2.9246	2.7476	4.4666	3.6561	4.1904	4.9992	4.5336
S2	1.8567		1.8880	2.8111	2.7318	2.4165	2.4788	2.4677	2.4329	3.0189	2.8953	3.0072	3.8028	3.7415	2.9193
C3	2.8488	1.8880		1.5087	1.5110	3.8215	3.0894	2.9690	1.1081	2.1814	2.1757	2.1555	2.1581	2.1577	2.1604
C4	3.2207	2.8111	1.5087		2.5100	4.2561	2.9129	3.4668	2.1628	1.1045	3.4755	1.1050	1.1067	2.7638	2.7683
C5	4.1902	2.7318	1.5110	2.5100		5.0376	4.5015	4.3540	2.1612	3.4813	1.1032	2.7514	2.7828	1.1052	1.1056
H6	1.1000	2.4165	3.8215	4.2561	5.0376		1.7935	1.7943	3.9149	3.7776	5.1803	4.5563	5.2626	5.9344	5.2888
H7	1.1017	2.4788	3.0894	2.9129	4.5015	1.7935		1.8064	3.3109	2.1752	5.0081	3.2426	3.8689	5.2039	4.7313
H8	1.1024	2.4677	2.9690	3.4668	4.3540	1.7943	1.8064		2.6207	2.9552	4.5439	4.1718	4.2452	5.0268	4.9347
H9	2.9246	2.4329	1.1081	2.1628	2.1612	3.9149	3.3109	2.6207		2.5209	2.4994	3.0815	2.5200	2.5313	3.0825
H10	2.7476	3.0189	2.1814	1.1045	3.4813	3.7776	2.1752	2.9552	2.5209		4.3350	1.7892	1.7841	3.7883	3.7798
H11	4.4666	2.8953	2.1757	3.4755	1.1032	5.1803	5.0081	4.5439	2.4994	4.3350		3.7690	3.7924	1.7916	1.7894
H12	3.6561	3.0072	2.1555	1.1050	2.7514	4.5563	3.2426	4.1718	3.0815	1.7892	3.7690		1.7927	3.0994	2.5480
H13	4.1904	3.8028	2.1581	1.1067	2.7828	5.2626	3.8689	4.2452	2.5200	1.7841	3.7924	1.7927		2.5772	3.1513
H14	4.9992	3.7415	2.1577	2.7638	1.1052	5.9344	5.2039	5.0268	2.5313	3.7883	1.7916	3.0994	2.5772		1.7866
H15	4.5336	2.9193	2.1604	2.7683	1.1056	5.2888	4.7313	4.9347	3.0825	3.7798	1.7894	2.5480	3.1513	1.7866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.060	S2	C1	H6	106.820
S2	C1	H7	111.263	S2	C1	H8	110.394
S2	C3	C4	111.215	S2	C3	C5	106.448
S2	C3	H9	105.619	C3	C4	H10	112.259
C3	C4	H12	110.159	C3	C4	H13	110.262
C3	C5	H11	111.720	C3	C5	H14	110.166
C3	C5	H15	110.354	C4	C3	C5	112.452
C4	C3	H9	110.551	C5	C3	H9	110.267
H6	C1	H7	109.091	H6	C1	H8	109.107
H7	C1	H8	110.082	H10	C4	H12	108.152
H10	C4	H13	107.582	H11	C5	H14	108.447
H11	C5	H15	108.214	H12	C4	H13	108.302
H14	C5	H15	107.826

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

using model chemistry: LSDA/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	-0.731
2	S	0.206
3	C	-0.366
4	C	-0.476
5	C	-0.492
6	H	0.212
7	H	0.201
8	H	0.199
9	H	0.190
10	H	0.165
11	H	0.186
12	H	0.183
13	H	0.169
14	H	0.171
15	H	0.183

	x	y	z	Total
	-0.360	1.701	0.974	1.993
CHELPG
AIM
ESP

	x	y	z
x	11.090	-0.094	-0.090
y	-0.094	8.689	0.357
z	-0.090	0.357	7.347

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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