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	hartrees
Energy at 0K	-554.804996
Energy at 298.15K	-554.815896
HF Energy	-554.804996
Nuclear repulsion energy	241.191854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3314	2978	15.44
2	A	3305	2969	18.52
3	A	3288	2954	49.34
4	A	3284	2951	29.86
5	A	3270	2939	65.51
6	A	3262	2931	8.54
7	A	3225	2897	35.14
8	A	3224	2897	10.04
9	A	3208	2883	39.44
10	A	3201	2876	25.69
11	A	1654	1486	6.46
12	A	1646	1479	3.17
13	A	1637	1471	8.35
14	A	1634	1469	1.76
15	A	1630	1464	2.88
16	A	1618	1454	8.15
17	A	1573	1414	2.68
18	A	1557	1399	2.94
19	A	1519	1365	5.51
20	A	1480	1330	1.50
21	A	1422	1278	39.31
22	A	1297	1165	9.09
23	A	1229	1104	1.71
24	A	1185	1065	2.63
25	A	1081	971	6.36
26	A	1072	963	2.66
27	A	1045	939	0.19
28	A	1020	917	0.85
29	A	959	862	1.36
30	A	795	714	1.89
31	A	697	627	3.30
32	A	457	411	1.11
33	A	374	336	0.66
34	A	358	322	0.43
35	A	274	247	0.05
36	A	247	222	0.03
37	A	223	200	0.41
38	A	180	161	0.58
39	A	69	62	2.10

Atom	x (Å)	y (Å)	z (Å)
C1	2.099	0.361	0.299
S2	0.768	-0.694	-0.326
C3	-0.719	0.120	0.364
C4	-0.992	1.489	-0.257
C5	-1.902	-0.828	0.163
H6	3.032	-0.117	0.031
H7	2.079	1.348	-0.145
H8	2.053	0.448	1.378
H9	-0.547	0.238	1.429
H10	-0.167	2.176	-0.104
H11	-1.731	-1.782	0.649
H12	-1.164	1.401	-1.324
H13	-1.875	1.933	0.196
H14	-2.803	-0.390	0.581
H15	-2.079	-1.012	-0.892

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8096	2.8284	3.3364	4.1758	1.0823	1.0817	1.0831	2.8796	2.9308	4.4024	3.7894	4.2741	4.9668	4.5556
S2	1.8096		1.8292	2.8045	2.7172	2.3635	2.4330	2.4201	2.3824	3.0261	2.8944	3.0189	3.7619	3.6964	2.9195
C3	2.8284	1.8292		1.5280	1.5293	3.7726	3.0977	2.9696	1.0852	2.1799	2.1729	2.1649	2.1566	2.1566	2.1696
C4	3.3364	2.8045	1.5280		2.5247	4.3420	3.0765	3.6094	2.1453	1.0840	3.4734	1.0847	1.0869	2.7407	2.7999
C5	4.1758	2.7172	1.5293	2.5247		4.9863	4.5474	4.3296	2.1389	3.4794	1.0837	2.7788	2.7611	1.0857	1.0856
H6	1.0823	2.3635	3.7726	4.3420	4.9863		1.7559	1.7578	3.8586	3.9383	5.0830	4.6633	5.3201	5.8669	5.2697
H7	1.0817	2.4330	3.0977	3.0765	4.5474	1.7559		1.7690	3.2567	2.3948	4.9942	3.4516	4.0118	5.2328	4.8387
H8	1.0831	2.4201	2.9696	3.6094	4.3296	1.7578	1.7690		2.6093	3.1802	4.4521	4.3078	4.3622	4.9918	4.9350
H9	2.8796	2.3824	1.0852	2.1453	2.1389	3.8586	3.2567	2.6093		2.4999	2.4678	3.0508	2.4801	2.4903	3.0488
H10	2.9308	3.0261	2.1799	1.0840	3.4794	3.9383	2.3948	3.1802	2.4999		4.3217	1.7556	1.7510	3.7416	3.7994
H11	4.4024	2.8944	2.1729	3.4734	1.0837	5.0830	4.9942	4.4521	2.4678	4.3217		3.7868	3.7444	1.7581	1.7576
H12	3.7894	3.0189	2.1649	1.0847	2.7788	4.6633	3.4516	4.3078	3.0508	1.7556	3.7868		1.7604	3.0851	2.6156
H13	4.2741	3.7619	2.1566	1.0869	2.7611	5.3201	4.0118	4.3622	2.4801	1.7510	3.7444	1.7604		2.5302	3.1457
H14	4.9668	3.6964	2.1566	2.7407	1.0857	5.8669	5.2328	4.9918	2.4903	3.7416	1.7581	3.0851	2.5302		1.7554
H15	4.5556	2.9195	2.1696	2.7999	1.0856	5.2697	4.8387	4.9350	3.0488	3.7994	1.7576	2.6156	3.1457	1.7554

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	102.023	S2	C1	H6	106.917
S2	C1	H7	112.128	S2	C1	H8	111.063
S2	C3	C4	113.001	S2	C3	C5	107.673
S2	C3	H9	106.872	C3	C4	H10	112.018
C3	C4	H12	110.771	C3	C4	H13	109.975
C3	C5	H11	111.376	C3	C5	H14	109.954
C3	C5	H15	111.000	C4	C3	C5	111.338
C4	C3	H9	109.181	C5	C3	H9	108.594
H6	C1	H7	108.472	H6	C1	H8	108.532
H7	C1	H8	109.600	H10	C4	H12	108.103
H10	C4	H13	107.524	H11	C5	H14	108.272
H11	C5	H15	108.236	H12	C4	H13	108.318
H14	C5	H15	107.890

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

using model chemistry: HF/6-31G*

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	-0.642
2	S	0.113
3	C	-0.306
4	C	-0.470
5	C	-0.490
6	H	0.199
7	H	0.190
8	H	0.186
9	H	0.186
10	H	0.166
11	H	0.184
12	H	0.176
13	H	0.163
14	H	0.168
15	H	0.175

	x	y	z	Total
	-0.289	1.459	1.046	1.819
CHELPG	-0.216	1.428	1.018	1.768
AIM
ESP	-0.248	1.470	1.055	1.826

	x	y	z
x	10.286	-0.009	-0.072
y	-0.009	8.071	0.298
z	-0.072	0.298	7.165

<r²>	183.827
(<r²>)^1/2	13.558

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

using model chemistry: HF/6-31G*

States and conformations

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