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	hartrees
Energy at 0K	-551.991352
Energy at 298.15K	-552.002143
Nuclear repulsion energy	237.485608

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3333	3018	7.92
2	A	3326	3012	7.84
3	A	3287	2977	40.90
4	A	3276	2967	15.80
5	A	3265	2956	27.38
6	A	3253	2946	10.19
7	A	3251	2944	4.10
8	A	3237	2931	21.69
9	A	3201	2899	30.08
10	A	3194	2893	18.13
11	A	1679	1520	12.49
12	A	1672	1514	4.99
13	A	1661	1504	9.20
14	A	1659	1502	1.92
15	A	1649	1493	8.61
16	A	1643	1488	13.18
17	A	1587	1438	6.95
18	A	1571	1423	11.77
19	A	1501	1359	3.47
20	A	1482	1342	0.58
21	A	1398	1266	43.54
22	A	1308	1184	20.57
23	A	1216	1101	1.46
24	A	1189	1077	4.85
25	A	1077	975	11.72
26	A	1061	961	3.39
27	A	1054	955	1.86
28	A	1040	942	0.92
29	A	930	842	3.09
30	A	702	636	5.85
31	A	651	590	5.66
32	A	453	410	1.47
33	A	365	330	0.95
34	A	352	319	0.94
35	A	280	253	0.09
36	A	253	230	0.00
37	A	205	186	0.64
38	A	149	135	0.76
39	A	66	60	2.26

Atom	x (Å)	y (Å)	z (Å)
C1	2.154	0.383	0.333
S2	0.779	-0.709	-0.352
C3	-0.751	0.135	0.385
C4	-1.013	1.487	-0.284
C5	-1.930	-0.825	0.192
H6	3.082	-0.077	0.030
H7	2.086	1.376	-0.080
H8	2.091	0.408	1.410
H9	-0.550	0.265	1.439
H10	-0.178	2.164	-0.159
H11	-1.745	-1.772	0.682
H12	-1.186	1.349	-1.344
H13	-1.890	1.952	0.155
H14	-2.830	-0.388	0.610
H15	-2.098	-1.009	-0.863

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8850	2.9154	3.4100	4.2613	1.0791	1.0780	1.0792	2.9236	2.9753	4.4687	3.8608	4.3416	5.0512	4.6313
S2	1.8850		1.8959	2.8347	2.7652	2.4185	2.4760	2.4654	2.4334	3.0345	2.9274	3.0137	3.8029	3.7490	2.9372
C3	2.9154	1.8959		1.5306	1.5335	3.8545	3.1306	3.0337	1.0808	2.1773	2.1720	2.1571	2.1568	2.1565	2.1641
C4	3.4100	2.8347	1.5306		2.5327	4.3943	3.1073	3.6974	2.1624	1.0828	3.4775	1.0829	1.0861	2.7602	2.7824
C5	4.2613	2.7652	1.5335	2.5327		5.0699	4.5878	4.3795	2.1562	3.4833	1.0824	2.7644	2.7781	1.0851	1.0840
H6	1.0791	2.4185	3.8545	4.3943	5.0699		1.7653	1.7668	3.9104	3.9603	5.1572	4.7054	5.3716	5.9487	5.3383
H7	1.0780	2.4760	3.1306	3.1073	4.5878	1.7653		1.7770	3.2387	2.3981	5.0170	3.5081	4.0245	5.2686	4.8793
H8	1.0792	2.4654	3.0337	3.6974	4.3795	1.7668	1.7770		2.6454	3.2702	4.4728	4.3838	4.4510	5.0496	4.9730
H9	2.9236	2.4334	1.0808	2.1624	2.1562	3.9104	3.2387	2.6454		2.5096	2.4805	3.0539	2.5079	2.5126	3.0529
H10	2.9753	3.0345	2.1773	1.0828	3.4833	3.9603	2.3981	3.2702	2.5096		4.3201	1.7572	1.7541	3.7608	3.7756
H11	4.4687	2.9274	2.1720	3.4775	1.0824	5.1572	5.0170	4.4728	2.4805	4.3201		3.7635	3.7645	1.7608	1.7595
H12	3.8608	3.0137	2.1571	1.0829	2.7644	4.7054	3.5081	4.3838	3.0539	1.7572	3.7635		1.7629	3.0889	2.5737
H13	4.3416	3.8029	2.1568	1.0861	2.7781	5.3716	4.0245	4.4510	2.5079	1.7541	3.7645	1.7629		2.5626	3.1383
H14	5.0512	3.7490	2.1565	2.7602	1.0851	5.9487	5.2686	5.0496	2.5126	3.7608	1.7608	3.0889	2.5626		1.7589
H15	4.6313	2.9372	2.1641	2.7824	1.0840	5.3383	4.8793	4.9730	3.0529	3.7756	1.7595	2.5737	3.1383	1.7589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.906	S2	C1	H6	106.156
S2	C1	H7	110.377	S2	C1	H8	109.536
S2	C3	C4	111.196	S2	C3	C5	106.999
S2	C3	H9	106.427	C3	C4	H10	111.696
C3	C4	H12	110.076	C3	C4	H13	109.863
C3	C5	H11	111.084	C3	C5	H14	109.692
C3	C5	H15	110.357	C4	C3	C5	111.493
C4	C3	H9	110.620	C5	C3	H9	109.921
H6	C1	H7	109.841	H6	C1	H8	109.895
H7	C1	H8	110.925	H10	C4	H12	108.455
H10	C4	H13	107.944	H11	C5	H14	108.652
H11	C5	H15	108.622	H12	C4	H13	108.729
H14	C5	H15	108.370

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

using model chemistry: HF/3-21G

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	CHELPG	ESP
1	C	-0.846	-0.119	-0.316
2	S	0.253	-0.373	-0.313
3	C	-0.536	0.304	0.244
4	C	-0.558	-0.313	-0.495
5	C	-0.566	-0.316	-0.568
6	H	0.247	0.130	0.182
7	H	0.235	0.059	0.119
8	H	0.233	0.058	0.110
9	H	0.251	0.036	0.104
10	H	0.208	0.106	0.155
11	H	0.225	0.076	0.149
12	H	0.221	0.085	0.152
13	H	0.206	0.066	0.124
14	H	0.210	0.078	0.157
15	H	0.218	0.123	0.196

	x	y	z	Total
	-0.459	1.670	1.195	2.104
CHELPG	-0.379	1.644	1.167	2.052
AIM
ESP	-0.412	1.676	1.196	2.100

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	189.003
(<r²>)^1/2	13.748

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

using model chemistry: HF/3-21G

States and conformations

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