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	hartrees
Energy at 0K	-556.733924
Energy at 298.15K	-556.744411
Nuclear repulsion energy	240.697661

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3120	3017	7.21
2	A	3103	3000	9.60
3	A	3099	2997	25.37
4	A	3096	2994	23.43
5	A	3082	2980	37.99
6	A	3074	2973	9.78
7	A	3030	2930	25.69
8	A	3023	2924	33.07
9	A	3017	2918	19.71
10	A	3015	2915	19.60
11	A	1510	1460	7.80
12	A	1501	1451	7.06
13	A	1491	1442	4.91
14	A	1489	1440	6.69
15	A	1484	1435	4.47
16	A	1470	1421	7.76
17	A	1422	1375	4.09
18	A	1403	1356	6.49
19	A	1355	1310	1.95
20	A	1344	1300	1.35
21	A	1275	1233	26.63
22	A	1181	1142	11.57
23	A	1126	1089	0.83
24	A	1075	1040	3.27
25	A	974	942	5.59
26	A	966	934	2.06
27	A	959	927	0.59
28	A	935	904	1.04
29	A	881	852	0.94
30	A	717	693	0.60
31	A	629	609	1.99
32	A	423	409	0.84
33	A	345	334	0.52
34	A	326	316	0.36
35	A	247	239	0.03
36	A	219	211	0.00
37	A	200	193	0.47
38	A	161	156	0.33
39	A	71	68	1.75

Atom	x (Å)	y (Å)	z (Å)
C1	2.096	0.366	0.297
S2	0.767	-0.702	-0.322
C3	-0.724	0.124	0.365
C4	-0.984	1.493	-0.258
C5	-1.904	-0.825	0.161
H6	3.033	-0.108	0.009
H7	2.061	1.361	-0.144
H8	2.063	0.441	1.384
H9	-0.543	0.240	1.437
H10	-0.145	2.174	-0.115
H11	-1.736	-1.782	0.653
H12	-1.165	1.401	-1.330
H13	-1.863	1.955	0.199
H14	-2.814	-0.383	0.572
H15	-2.075	-1.013	-0.900

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8141	2.8314	3.3261	4.1761	1.0882	1.0883	1.0896	2.8778	2.9086	4.4081	3.7883	4.2668	4.9747	4.5537
S2	1.8141		1.8382	2.8090	2.7178	2.3653	2.4415	2.4279	2.3873	3.0246	2.8959	3.0286	3.7747	3.7051	2.9174
C3	2.8314	1.8382		1.5266	1.5279	3.7805	3.0892	2.9841	1.0930	2.1835	2.1775	2.1673	2.1623	2.1606	2.1723
C4	3.3261	2.8090	1.5266		2.5292	4.3316	3.0494	3.6171	2.1534	1.0896	3.4822	1.0908	1.0932	2.7496	2.8080
C5	4.1761	2.7178	1.5279	2.5292		4.9909	4.5377	4.3397	2.1475	3.4876	1.0895	2.7792	2.7799	1.0915	1.0916
H6	1.0882	2.3653	3.7805	4.3316	4.9909		1.7673	1.7692	3.8660	3.9137	5.0953	4.6569	5.3153	5.8801	5.2665
H7	1.0883	2.4415	3.0892	3.0494	4.5377	1.7673		1.7829	3.2458	2.3511	4.9931	3.4371	3.9831	5.2266	4.8284
H8	1.0896	2.4279	2.9841	3.6171	4.3397	1.7692	1.7829		2.6145	3.1817	4.4620	4.3246	4.3709	5.0122	4.9450
H9	2.8778	2.3873	1.0930	2.1534	2.1475	3.8660	3.2458	2.6145		2.5113	2.4751	3.0639	2.4925	2.5083	3.0622
H10	2.9086	3.0246	2.1835	1.0896	3.4876	3.9137	2.3511	3.1817	2.5113		4.3329	1.7647	1.7600	3.7595	3.8077
H11	4.4081	2.8959	2.1775	3.4822	1.0895	5.0953	4.9931	4.4620	2.4751	4.3329		3.7936	3.7665	1.7680	1.7663
H12	3.7883	3.0286	2.1673	1.0908	2.7792	4.6569	3.4371	4.3246	3.0639	1.7647	3.7936		1.7695	3.0853	2.6153
H13	4.2668	3.7747	2.1623	1.0932	2.7799	5.3153	3.9831	4.3709	2.4925	1.7600	3.7665	1.7695		2.5512	3.1717
H14	4.9747	3.7051	2.1606	2.7496	1.0915	5.8801	5.2266	5.0122	2.5083	3.7595	1.7680	3.0853	2.5512		1.7634
H15	4.5537	2.9174	2.1723	2.8080	1.0916	5.2665	4.8284	4.9450	3.0622	3.8077	1.7663	2.6153	3.1717	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.647	S2	C1	H6	106.469
S2	C1	H7	112.099	S2	C1	H8	110.995
S2	C3	C4	112.864	S2	C3	C5	107.325
S2	C3	H9	106.267	C3	C4	H10	112.075
C3	C4	H12	110.693	C3	C4	H13	110.156
C3	C5	H11	111.502	C3	C5	H14	110.030
C3	C5	H15	110.954	C4	C3	C5	111.791
C4	C3	H9	109.463	C5	C3	H9	108.914
H6	C1	H7	108.583	H6	C1	H8	108.656
H7	C1	H8	109.898	H10	C4	H12	108.063
H10	C4	H13	107.478	H11	C5	H14	108.320
H11	C5	H15	108.161	H12	C4	H13	108.237
H14	C5	H15	107.752

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.413
2	S	-0.256
3	C	-0.070
4	C	-0.383
5	C	-0.459
6	H	0.162
7	H	0.166
8	H	0.168
9	H	0.160
10	H	0.137
11	H	0.159
12	H	0.157
13	H	0.153
14	H	0.151
15	H	0.168

	x	y	z	Total
	-0.280	1.311	0.949	1.642
CHELPG
AIM
ESP

	x	y	z
x	12.935	0.070	0.043
y	0.070	10.703	0.151
z	0.043	0.151	9.367

<r²>	184.269
(<r²>)^1/2	13.575

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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