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	hartrees
Energy at 0K	-556.748791
Energy at 298.15K	-556.759185
HF Energy	-556.748791
Nuclear repulsion energy	240.755896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3124	3025	8.92
2	A	3106	3007	10.63
3	A	3104	3006	30.95
4	A	3098	3000	29.59
5	A	3086	2988	37.16
6	A	3077	2980	17.98
7	A	3030	2934	24.93
8	A	3023	2927	33.70
9	A	3023	2927	18.85
10	A	3015	2919	28.28
11	A	1517	1468	5.36
12	A	1506	1459	5.95
13	A	1498	1451	5.24
14	A	1496	1448	5.43
15	A	1490	1443	3.68
16	A	1477	1430	6.79
17	A	1420	1375	3.25
18	A	1402	1357	4.74
19	A	1352	1309	3.35
20	A	1343	1301	1.63
21	A	1268	1228	27.51
22	A	1181	1144	12.36
23	A	1129	1093	0.90
24	A	1069	1036	2.98
25	A	971	940	5.20
26	A	963	932	2.10
27	A	954	923	0.63
28	A	925	896	0.99
29	A	882	854	0.95
30	A	717	695	0.95
31	A	626	607	2.24
32	A	405	392	0.83
33	A	331	320	0.74
34	A	310	300	0.35
35	A	239	232	0.06
36	A	215	208	0.01
37	A	190	184	0.49
38	A	155	150	0.35
39	A	69	67	1.73

Atom	x (Å)	y (Å)	z (Å)
C1	2.085	0.371	0.279
S2	0.759	-0.722	-0.304
C3	-0.721	0.126	0.371
C4	-0.951	1.499	-0.258
C5	-1.913	-0.804	0.145
H6	3.022	-0.103	-0.012
H7	2.032	1.358	-0.182
H8	2.061	0.465	1.366
H9	-0.554	0.238	1.446
H10	-0.102	2.166	-0.098
H11	-1.762	-1.768	0.634
H12	-1.114	1.406	-1.333
H13	-1.833	1.971	0.187
H14	-2.819	-0.347	0.551
H15	-2.072	-0.981	-0.921

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8141	2.8177	3.2828	4.1692	1.0897	1.0904	1.0913	2.8882	2.8536	4.4157	3.7286	4.2330	4.9634	4.5327
S2	1.8141		1.8343	2.8041	2.7113	2.3640	2.4416	2.4274	2.3890	3.0205	2.8864	3.0162	3.7703	3.6982	2.9094
C3	2.8177	1.8343		1.5281	1.5287	3.7692	3.0665	2.9740	1.0938	2.1831	2.1770	2.1672	2.1627	2.1583	2.1722
C4	3.2828	2.8041	1.5281		2.5288	4.2909	2.9877	3.5746	2.1567	1.0915	3.4827	1.0920	1.0946	2.7479	2.8015
C5	4.1692	2.7113	1.5287	2.5288		4.9873	4.5110	4.3469	2.1504	3.4876	1.0911	2.7766	2.7769	1.0928	1.0928
H6	1.0897	2.3640	3.7692	4.2909	4.9873		1.7723	1.7733	3.8766	3.8612	5.1066	4.5966	5.2831	5.8732	5.2485
H7	1.0904	2.4416	3.0665	2.9877	4.5110	1.7723		1.7869	3.2546	2.2832	4.9833	3.3509	3.9311	5.1940	4.7813
H8	1.0913	2.4274	2.9740	3.5746	4.3469	1.7733	1.7869		2.6260	3.1164	4.4876	4.2722	4.3384	5.0139	4.9400
H9	2.8882	2.3890	1.0938	2.1567	2.1504	3.8766	3.2546	2.6260		2.5113	2.4782	3.0662	2.4952	2.5047	3.0646
H10	2.8536	3.0205	2.1831	1.0915	3.4876	3.8612	2.2832	3.1164	2.5113		4.3323	1.7688	1.7657	3.7575	3.8028
H11	4.4157	2.8864	2.1770	3.4827	1.0911	5.1066	4.9833	4.4876	2.4782	4.3323		3.7898	3.7666	1.7733	1.7704
H12	3.7286	3.0162	2.1672	1.0920	2.7766	4.5966	3.3509	4.2722	3.0662	1.7688	3.7898		1.7741	3.0866	2.6044
H13	4.2330	3.7703	2.1627	1.0946	2.7769	5.2831	3.9311	4.3384	2.4952	1.7657	3.7666	1.7741		2.5450	3.1622
H14	4.9634	3.6982	2.1583	2.7479	1.0928	5.8732	5.1940	5.0139	2.5047	3.7575	1.7733	3.0866	2.5450		1.7683
H15	4.5327	2.9094	2.1722	2.8015	1.0928	5.2485	4.7813	4.9400	3.0646	3.8028	1.7704	2.6044	3.1622	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.125	S2	C1	H6	106.304
S2	C1	H7	111.991	S2	C1	H8	110.867
S2	C3	C4	112.697	S2	C3	C5	107.108
S2	C3	H9	106.603	C3	C4	H10	111.816
C3	C4	H12	110.511	C3	C4	H13	109.997
C3	C5	H11	111.299	C3	C5	H14	109.708
C3	C5	H15	110.819	C4	C3	C5	111.638
C4	C3	H9	109.570	C5	C3	H9	109.035
H6	C1	H7	108.774	H6	C1	H8	108.793
H7	C1	H8	109.980	H10	C4	H12	108.206
H10	C4	H13	107.744	H11	C5	H14	108.583
H11	C5	H15	108.330	H12	C4	H13	108.459
H14	C5	H15	108.010

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.217
2	S	-0.124
3	C	-0.034
4	C	-0.201
5	C	-0.215
6	H	0.094
7	H	0.089
8	H	0.085
9	H	0.076
10	H	0.075
11	H	0.083
12	H	0.078
13	H	0.067
14	H	0.068
15	H	0.076

	x	y	z	Total
	-0.258	1.311	0.942	1.635
CHELPG
AIM
ESP

	x	y	z
x	12.507	0.129	0.010
y	0.129	10.020	0.329
z	0.010	0.329	8.520

<r²>	183.461
(<r²>)^1/2	13.545

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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