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	hartrees
Energy at 0K	-38.703605
Energy at 298.15K	-38.713881
Nuclear repulsion energy	102.401564

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3170	3070	25.57
2	A	3158	3058	40.87
3	A	3136	3037	84.38
4	A	3129	3030	33.98
5	A	3115	3016	71.92
6	A	3104	3006	29.62
7	A	3063	2966	19.14
8	A	3051	2954	47.55
9	A	3033	2937	50.90
10	A	3026	2930	43.21
11	A	1518	1470	12.80
12	A	1510	1462	7.36
13	A	1501	1454	1.33
14	A	1498	1451	11.28
15	A	1489	1442	7.89
16	A	1477	1430	14.08
17	A	1433	1388	8.99
18	A	1418	1374	12.37
19	A	1363	1320	2.22
20	A	1344	1301	1.08
21	A	1270	1230	41.45
22	A	1187	1150	21.70
23	A	1142	1106	1.78
24	A	1082	1048	9.70
25	A	979	948	14.63
26	A	967	936	3.71
27	A	966	935	5.97
28	A	942	912	2.23
29	A	887	859	1.89
30	A	672	651	2.12
31	A	593	574	5.41
32	A	410	397	1.29
33	A	328	318	0.80
34	A	314	305	0.93
35	A	243	235	0.11
36	A	216	210	0.01
37	A	188	182	0.73
38	A	133	129	0.45
39	A	58	57	2.57

Atom	x (Å)	y (Å)	z (Å)
C1	2.335	0.012	0.177
S2	0.842	-0.942	-0.506
C3	-0.607	0.011	0.339
C4	-0.733	1.465	-0.189
C5	-1.893	-0.819	0.079
H6	3.226	-0.563	-0.117
H7	2.391	1.022	-0.256
H8	2.280	0.066	1.277
H9	-0.374	0.014	1.418
H10	0.185	2.050	-0.010
H11	-1.798	-1.841	0.480
H12	-0.938	1.466	-1.273
H13	-1.568	1.980	0.325
H14	-2.759	-0.332	0.565
H15	-2.103	-0.886	-1.003

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8997	2.9464	3.4143	4.3101	1.1002	1.1005	1.1018	2.9795	2.9685	4.5402	3.8641	4.3735	5.1203	4.6792
S2	1.8997		1.9285	2.8936	2.7990	2.4455	2.5144	2.5025	2.4681	3.1036	2.9577	3.0910	3.8775	3.8054	2.9864
C3	2.9464	1.9285		1.5516	1.5522	3.9021	3.2190	3.0358	1.1044	2.2154	2.2068	2.1963	2.1913	2.1908	2.2005
C4	3.4143	2.8936	1.5516		2.5749	4.4484	3.1556	3.6305	2.1947	1.1034	3.5371	1.1036	1.1073	2.8103	2.8401
C5	4.3101	2.7990	1.5522	2.5749		5.1289	4.6744	4.4305	2.1894	3.5434	1.1024	2.8209	2.8281	1.1057	1.1043
H6	1.1002	2.4455	3.9021	4.4484	5.1289		1.7971	1.7975	3.9553	4.0108	5.2185	4.7740	5.4444	6.0278	5.4114
H7	1.1005	2.5144	3.2190	3.1556	4.6744	1.7971		1.8096	3.3856	2.4459	5.1274	3.5089	4.1140	5.3874	4.9387
H8	1.1018	2.5025	3.0358	3.6305	4.4305	1.7975	1.8096		2.6580	3.1593	4.5724	4.3376	4.4017	5.1044	5.0310
H9	2.9795	2.4681	1.1044	2.1947	2.1894	3.9553	3.3856	2.6580		2.5496	2.5202	3.1097	2.5475	2.5567	3.1082
H10	2.9685	3.1036	2.2154	1.1034	3.5434	4.0108	2.4459	3.1593	2.5496		4.3952	1.7883	1.7859	3.8301	3.8526
H11	4.5402	2.9577	2.2068	3.5371	1.1024	5.2185	5.1274	4.5724	2.5202	4.3952		3.8402	3.8315	1.7914	1.7895
H12	3.8641	3.0910	2.1963	1.1036	2.8209	4.7740	3.5089	4.3376	3.1097	1.7883	3.8402		1.7927	3.1499	2.6383
H13	4.3735	3.8775	2.1913	1.1073	2.8281	5.4444	4.1140	4.4017	2.5475	1.7859	3.8315	1.7927		2.6115	3.2039
H14	5.1203	3.8054	2.1908	2.8103	1.1057	6.0278	5.3874	5.1044	2.5567	3.8301	1.7914	3.1499	2.6115		1.7876
H15	4.6792	2.9864	2.2005	2.8401	1.1043	5.4114	4.9387	5.0310	3.1082	3.8526	1.7895	2.6383	3.2039	1.7876

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.645	S2	C1	H6	106.128
S2	C1	H7	111.055	S2	C1	H8	110.115
S2	C3	C4	112.046	S2	C3	C5	106.556
S2	C3	H9	105.698	C3	C4	H10	112.003
C3	C4	H12	110.482	C3	C4	H13	109.873
C3	C5	H11	111.343	C3	C5	H14	109.885
C3	C5	H15	110.734	C4	C3	C5	112.113
C4	C3	H9	110.313	C5	C3	H9	109.858
H6	C1	H7	109.492	H6	C1	H8	109.432
H7	C1	H8	110.514	H10	C4	H12	108.247
H10	C4	H13	107.770	H11	C5	H14	108.436
H11	C5	H15	108.374	H12	C4	H13	108.353
H14	C5	H15	107.971

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

using model chemistry: B3LYP/CEP-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	-0.587
2	S	0.045
3	C	-0.287
4	C	-0.394
5	C	-0.418
6	H	0.197
7	H	0.179
8	H	0.175
9	H	0.167
10	H	0.162
11	H	0.175
12	H	0.157
13	H	0.135
14	H	0.147
15	H	0.148

	x	y	z	Total
	-0.256	1.667	1.292	2.125
CHELPG
AIM
ESP

	x	y	z
x	11.394	-0.107	-0.198
y	-0.107	8.439	0.849
z	-0.198	0.849	7.027

<r²>	150.636
(<r²>)^1/2	12.273

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

using model chemistry: B3LYP/CEP-31G

States and conformations

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