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	hartrees
Energy at 0K	-556.667279
Energy at 298.15K	-556.678103
HF Energy	-556.667279
Nuclear repulsion energy	241.818662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3023	7.15
2	A	3145	3006	11.41
3	A	3137	2999	31.80
4	A	3135	2997	15.68
5	A	3125	2987	40.05
6	A	3118	2981	9.90
7	A	3064	2929	9.86
8	A	3060	2925	31.60
9	A	3052	2918	29.23
10	A	3049	2915	22.83
11	A	1524	1457	6.76
12	A	1514	1447	7.46
13	A	1507	1440	11.51
14	A	1500	1434	1.71
15	A	1496	1430	2.88
16	A	1478	1413	10.16
17	A	1436	1373	5.68
18	A	1416	1354	8.46
19	A	1369	1308	1.46
20	A	1362	1302	0.44
21	A	1304	1246	26.32
22	A	1197	1144	9.72
23	A	1148	1097	0.74
24	A	1097	1048	4.07
25	A	991	947	5.15
26	A	982	938	1.33
27	A	978	935	2.48
28	A	952	911	1.19
29	A	904	864	0.85
30	A	743	710	0.72
31	A	655	626	1.85
32	A	432	413	0.72
33	A	356	340	0.60
34	A	340	325	0.26
35	A	293	280	0.11
36	A	265	253	0.06
37	A	236	225	0.27
38	A	186	178	0.45
39	A	84	80	1.93

Atom	x (Å)	y (Å)	z (Å)
C1	2.086	0.366	0.302
S2	0.767	-0.697	-0.327
C3	-0.717	0.122	0.362
C4	-0.986	1.485	-0.260
C5	-1.895	-0.824	0.167
H6	3.027	-0.144	0.108
H7	2.103	1.330	-0.201
H8	1.982	0.511	1.377
H9	-0.534	0.242	1.432
H10	-0.157	2.176	-0.110
H11	-1.717	-1.786	0.647
H12	-1.157	1.385	-1.332
H13	-1.874	1.933	0.190
H14	-2.799	-0.389	0.594
H15	-2.076	-0.999	-0.895

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8074	2.8140	3.3172	4.1574	1.0879	1.0879	1.0892	2.8558	2.9114	4.3832	3.7717	4.2604	4.9521	4.5411
S2	1.8074		1.8300	2.7998	2.7104	2.3670	2.4317	2.4165	2.3813	3.0257	2.8817	3.0076	3.7633	3.6964	2.9150
C3	2.8140	1.8300		1.5222	1.5241	3.7618	3.1194	2.9089	1.0919	2.1801	2.1731	2.1587	2.1562	2.1570	2.1651
C4	3.3172	2.7998	1.5222		2.5185	4.3466	3.0936	3.5261	2.1479	1.0891	3.4722	1.0905	1.0922	2.7441	2.7866
C5	4.1574	2.7104	1.5241	2.5185		4.9690	4.5570	4.2751	2.1428	3.4782	1.0892	2.7702	2.7580	1.0909	1.0912
H6	1.0879	2.3670	3.7618	4.3466	4.9690		1.7674	1.7695	3.8185	3.9458	5.0486	4.6817	5.3239	5.8517	5.2706
H7	1.0879	2.4317	3.1194	3.0936	4.5570	1.7674		1.7819	3.2874	2.4152	5.0026	3.4514	4.0419	5.2561	4.8353
H8	1.0892	2.4165	2.9089	3.5261	4.2751	1.7695	1.7819		2.5305	3.0911	4.4147	4.2371	4.2775	4.9278	4.8897
H9	2.8558	2.3813	1.0919	2.1479	2.1428	3.8185	3.2874	2.5305		2.5017	2.4758	3.0557	2.4898	2.4970	3.0555
H10	2.9114	3.0257	2.1801	1.0891	3.4782	3.9458	2.4152	3.0911	2.5017		4.3243	1.7662	1.7597	3.7488	3.7922
H11	4.3832	2.8817	2.1731	3.4722	1.0892	5.0486	5.0026	4.4147	2.4758	4.3243		3.7794	3.7505	1.7682	1.7675
H12	3.7717	3.0076	2.1587	1.0905	2.7702	4.6817	3.4514	4.2371	3.0557	1.7662	3.7794		1.7703	3.0909	2.5926
H13	4.2604	3.7633	2.1562	1.0922	2.7580	5.3239	4.0419	4.2775	2.4898	1.7597	3.7505	1.7703		2.5322	3.1337
H14	4.9521	3.6964	2.1570	2.7441	1.0909	5.8517	5.2561	4.9278	2.4970	3.7488	1.7682	3.0909	2.5322		1.7640
H15	4.5411	2.9150	2.1651	2.7866	1.0912	5.2706	4.8353	4.8897	3.0555	3.7922	1.7675	2.5926	3.1337	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.359	S2	C1	H6	107.040
S2	C1	H7	111.840	S2	C1	H8	110.619
S2	C3	C4	112.953	S2	C3	C5	107.473
S2	C3	H9	106.419	C3	C4	H10	112.138
C3	C4	H12	110.339	C3	C4	H13	110.033
C3	C5	H11	111.436	C3	C5	H14	110.043
C3	C5	H15	110.665	C4	C3	C5	111.533
C4	C3	H9	109.394	C5	C3	H9	108.869
H6	C1	H7	108.640	H6	C1	H8	108.735
H7	C1	H8	109.860	H10	C4	H12	108.261
H10	C4	H13	107.553	H11	C5	H14	108.404
H11	C5	H15	108.313	H12	C4	H13	108.399
H14	C5	H15	107.874

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.272
2	S	-0.094
3	C	-0.085
4	C	-0.281
5	C	-0.285
6	H	0.109
7	H	0.102
8	H	0.098
9	H	0.113
10	H	0.101
11	H	0.106
12	H	0.100
13	H	0.096
14	H	0.094
15	H	0.098

	x	y	z	Total
	-0.255	1.369	0.924	1.671
CHELPG
AIM
ESP

	x	y	z
x	12.131	0.132	-0.005
y	0.132	9.844	0.325
z	-0.005	0.325	8.419

<r²>	181.790
(<r²>)^1/2	13.483

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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