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	hartrees
Energy at 0K	-554.855174
Energy at 298.15K	-554.866089
Nuclear repulsion energy	241.275069

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3288	2973	20.44
2	A	3278	2965	24.05
3	A	3260	2948	67.69
4	A	3256	2944	33.55
5	A	3243	2933	80.85
6	A	3233	2924	8.98
7	A	3202	2896	14.25
8	A	3200	2894	34.95
9	A	3184	2880	48.45
10	A	3176	2873	29.56
11	A	1644	1487	8.42
12	A	1635	1478	4.05
13	A	1626	1471	9.41
14	A	1624	1468	2.04
15	A	1618	1463	2.77
16	A	1609	1455	8.81
17	A	1559	1410	3.08
18	A	1544	1397	3.43
19	A	1506	1362	5.54
20	A	1471	1330	0.96
21	A	1416	1280	39.44
22	A	1290	1167	10.30
23	A	1223	1106	2.05
24	A	1179	1066	3.22
25	A	1074	971	7.82
26	A	1064	963	3.91
27	A	1040	941	0.17
28	A	1015	918	0.70
29	A	954	863	1.53
30	A	784	709	2.42
31	A	691	625	3.74
32	A	456	413	1.21
33	A	373	337	0.39
34	A	358	324	0.48
35	A	275	249	0.02
36	A	248	224	0.01
37	A	223	201	0.43
38	A	181	164	0.54
39	A	69	62	2.32

Atom	x (Å)	y (Å)	z (Å)
C1	2.098	0.360	0.300
S2	0.767	-0.694	-0.326
C3	-0.720	0.120	0.363
C4	-0.989	1.489	-0.256
C5	-1.902	-0.827	0.163
H6	3.029	-0.124	0.040
H7	2.085	1.343	-0.151
H8	2.046	0.451	1.377
H9	-0.545	0.236	1.428
H10	-0.165	2.175	-0.102
H11	-1.732	-1.781	0.647
H12	-1.158	1.404	-1.323
H13	-1.872	1.936	0.193
H14	-2.804	-0.391	0.581
H15	-2.081	-1.011	-0.891

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8097	2.8292	3.3335	4.1746	1.0813	1.0806	1.0822	2.8767	2.9285	4.4015	3.7851	4.2725	4.9671	4.5573
S2	1.8097		1.8299	2.8021	2.7163	2.3612	2.4319	2.4181	2.3794	3.0248	2.8935	3.0164	3.7613	3.6963	2.9211
C3	2.8292	1.8299		1.5263	1.5275	3.7710	3.1029	2.9648	1.0849	2.1792	2.1720	2.1643	2.1571	2.1565	2.1697
C4	3.3335	2.8021	1.5263		2.5243	4.3399	3.0793	3.5996	2.1452	1.0835	3.4726	1.0843	1.0867	2.7442	2.8016
C5	4.1746	2.7163	1.5275	2.5243		4.9821	4.5497	4.3236	2.1375	3.4786	1.0832	2.7815	2.7633	1.0854	1.0852
H6	1.0813	2.3612	3.7710	4.3399	4.9821		1.7548	1.7563	3.8512	3.9383	5.0771	4.6611	5.3186	5.8638	5.2697
H7	1.0806	2.4319	3.1029	3.0793	4.5497	1.7548		1.7694	3.2613	2.3997	4.9960	3.4494	4.0160	5.2386	4.8424
H8	1.0822	2.4181	2.9648	3.5996	4.3236	1.7563	1.7694		2.6011	3.1703	4.4482	4.2976	4.3543	4.9865	4.9317
H9	2.8767	2.3794	1.0849	2.1452	2.1375	3.8512	3.2613	2.6011		2.4993	2.4664	3.0510	2.4850	2.4920	3.0485
H10	2.9285	3.0248	2.1792	1.0835	3.4786	3.9383	2.3997	3.1703	2.4993		4.3206	1.7535	1.7488	3.7442	3.8015
H11	4.4015	2.8935	2.1720	3.4726	1.0832	5.0771	4.9960	4.4482	2.4664	4.3206		3.7885	3.7471	1.7559	1.7555
H12	3.7851	3.0164	2.1643	1.0843	2.7815	4.6611	3.4494	4.2976	3.0510	1.7535	3.7885		1.7586	3.0915	2.6212
H13	4.2725	3.7613	2.1571	1.0867	2.7633	5.3186	4.0160	4.3543	2.4850	1.7488	3.7471	1.7586		2.5371	3.1475
H14	4.9671	3.6963	2.1565	2.7442	1.0854	5.8638	5.2386	4.9865	2.4920	3.7442	1.7559	3.0915	2.5371		1.7534
H15	4.5573	2.9211	2.1697	2.8016	1.0852	5.2697	4.8424	4.9317	3.0485	3.8015	1.7555	2.6212	3.1475	1.7534

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.033	S2	C1	H6	106.796
S2	C1	H7	112.102	S2	C1	H8	110.958
S2	C3	C4	112.901	S2	C3	C5	107.666
S2	C3	H9	106.625	C3	C4	H10	112.121
C3	C4	H12	110.867	C3	C4	H13	110.149
C3	C5	H11	111.461	C3	C5	H14	110.094
C3	C5	H15	111.157	C4	C3	C5	111.504
C4	C3	H9	109.316	C5	C3	H9	108.632
H6	C1	H7	108.517	H6	C1	H8	108.539
H7	C1	H8	109.794	H10	C4	H12	107.974
H10	C4	H13	107.380	H11	C5	H14	108.132
H11	C5	H15	108.103	H12	C4	H13	108.198
H14	C5	H15	107.761

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

using model chemistry: HF/6-311G*

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	-0.772	-0.035	-0.239
2	S	0.100	-0.378	-0.327
3	C	-0.376	0.369	0.331
4	C	-0.582	-0.230	-0.388
5	C	-0.619	-0.221	-0.483
6	H	0.242	0.108	0.163
7	H	0.238	0.035	0.097
8	H	0.231	0.026	0.079
9	H	0.227	-0.003	0.056
10	H	0.215	0.075	0.114
11	H	0.231	0.039	0.115
12	H	0.223	0.044	0.106
13	H	0.207	0.038	0.088
14	H	0.214	0.047	0.125
15	H	0.219	0.087	0.162

	x	y	z	Total
	-0.301	1.507	1.087	1.882
CHELPG
AIM
ESP	-0.256	1.499	1.082	1.866

	x	y	z
x	10.885	-0.004	-0.089
y	-0.004	8.715	0.455
z	-0.089	0.455	7.465

<r²>	183.977
(<r²>)^1/2	13.564

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

using model chemistry: HF/6-311G*

States and conformations

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