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	hartrees
Energy at 0K	-554.740522
Energy at 298.15K	-554.750906
Nuclear repulsion energy	242.790776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3091	3056	2.21
2	A	3070	3035	9.63
3	A	3064	3029	14.17
4	A	3056	3021	3.32
5	A	3052	3018	17.91
6	A	3046	3012	13.26
7	A	2969	2936	11.98
8	A	2965	2932	27.32
9	A	2963	2930	18.31
10	A	2958	2925	23.28
11	A	1406	1390	10.83
12	A	1395	1380	7.23
13	A	1383	1368	9.84
14	A	1380	1365	3.56
15	A	1368	1353	7.75
16	A	1354	1338	12.48
17	A	1320	1305	15.90
18	A	1314	1299	17.80
19	A	1268	1254	1.34
20	A	1245	1231	1.32
21	A	1192	1179	22.67
22	A	1133	1120	7.65
23	A	1129	1116	1.28
24	A	1014	1002	3.80
25	A	926	915	4.07
26	A	909	899	3.32
27	A	905	895	3.18
28	A	897	887	1.04
29	A	875	865	2.02
30	A	741	733	0.83
31	A	637	630	1.58
32	A	407	402	0.75
33	A	338	334	0.66
34	A	320	316	0.43
35	A	248	245	0.09
36	A	231	228	0.28
37	A	207	205	0.30
38	A	148	147	0.40
39	A	75	75	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	2.040	0.372	0.250
S2	0.738	-0.757	-0.273
C3	-0.717	0.131	0.373
C4	-0.872	1.491	-0.255
C5	-1.917	-0.749	0.122
H6	3.005	-0.118	0.027
H7	2.000	1.334	-0.297
H8	1.983	0.558	1.340
H9	-0.557	0.238	1.468
H10	0.016	2.129	-0.084
H11	-1.803	-1.740	0.601
H12	-1.021	1.391	-1.349
H13	-1.749	2.018	0.172
H14	-2.834	-0.271	0.518
H15	-2.058	-0.905	-0.967

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8008	2.7710	3.1607	4.1146	1.1049	1.1069	1.1079	2.8721	2.7014	4.3993	3.6006	4.1325	4.9233	4.4618
S2	1.8008		1.8235	2.7655	2.6840	2.3745	2.4420	2.4251	2.3872	2.9810	2.8614	2.9774	3.7531	3.6903	2.8850
C3	2.7710	1.8235		1.5067	1.5086	3.7472	3.0468	2.9001	1.1118	2.1772	2.1749	2.1553	2.1601	2.1587	2.1601
C4	3.1607	2.7655	1.5067		2.5006	4.2076	2.8772	3.4017	2.1547	1.1066	3.4699	1.1080	1.1089	2.7477	2.7666
C5	4.1146	2.6840	1.5086	2.5006		4.9632	4.4560	4.2896	2.1530	3.4730	1.1062	2.7468	2.7726	1.1073	1.1087
H6	1.1049	2.3745	3.7472	4.2076	4.9632		1.7948	1.7960	3.8592	3.7415	5.1069	4.5145	5.2145	5.8615	5.2199
H7	1.1069	2.4420	3.0468	2.8772	4.4560	1.7948		1.8123	3.2953	2.1487	4.9718	3.1997	3.8406	5.1581	4.6830
H8	1.1079	2.4251	2.9001	3.4017	4.2896	1.7960	1.8123		2.5634	2.8932	4.4901	4.1172	4.1750	4.9563	4.8780
H9	2.8721	2.3872	1.1118	2.1547	2.1530	3.8592	3.2953	2.5634		2.5135	2.4932	3.0793	2.5045	2.5190	3.0803
H10	2.7014	2.9810	2.1772	1.1066	3.4730	3.7415	2.1487	2.8932	2.5135		4.3298	1.7940	1.7873	3.7738	3.7795
H11	4.3993	2.8614	2.1749	3.4699	1.1062	5.1069	4.9718	4.4901	2.4932	4.3298		3.7701	3.7825	1.7964	1.7942
H12	3.6006	2.9774	2.1553	1.1080	2.7468	4.5145	3.1997	4.1172	3.0793	1.7940	3.7701		1.7990	3.0871	2.5479
H13	4.1325	3.7531	2.1601	1.1089	2.7726	5.2145	3.8406	4.1750	2.5045	1.7873	3.7825	1.7990		2.5560	3.1517
H14	4.9233	3.6903	2.1587	2.7477	1.1073	5.8615	5.1581	4.9563	2.5190	3.7738	1.7964	3.0871	2.5560		1.7905
H15	4.4618	2.8850	2.1601	2.7666	1.1087	5.2199	4.6830	4.8780	3.0803	3.7795	1.7942	2.5479	3.1517	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.737	S2	C1	H6	107.171
S2	C1	H7	112.031	S2	C1	H8	110.702
S2	C3	C4	111.938	S2	C3	C5	106.940
S2	C3	H9	106.292	C3	C4	H10	111.937
C3	C4	H12	110.107	C3	C4	H13	110.432
C3	C5	H11	111.637	C3	C5	H14	110.281
C3	C5	H15	110.314	C4	C3	C5	112.062
C4	C3	H9	109.833	C5	C3	H9	109.570
H6	C1	H7	108.482	H6	C1	H8	108.511
H7	C1	H8	109.823	H10	C4	H12	108.210
H10	C4	H13	107.559	H11	C5	H14	108.494
H11	C5	H15	108.207	H12	C4	H13	108.485
H14	C5	H15	107.795

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

using model chemistry: LSDA/aug-cc-pVDZ

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	0.497
2	S	0.287
3	C	-0.107
4	C	0.873
5	C	0.742
6	H	-0.275
7	H	-0.174
8	H	-0.183
9	H	-0.464
10	H	-0.349
11	H	-0.213
12	H	-0.145
13	H	-0.165
14	H	-0.177
15	H	-0.147

	x	y	z	Total
	-0.249	1.389	0.846	1.645
CHELPG
AIM
ESP

	x	y	z
x	13.569	0.077	0.057
y	0.077	11.404	0.197
z	0.057	0.197	9.926

<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/aug-cc-pVDZ

States and conformations

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