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	hartrees
Energy at 0K	-556.672675
Energy at 298.15K	-556.683100
HF Energy	-556.672675
Nuclear repulsion energy	239.950318

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3149	3031	9.38
2	A	3130	3013	11.41
3	A	3129	3011	30.43
4	A	3123	3006	32.16
5	A	3111	2994	36.21
6	A	3101	2985	23.55
7	A	3047	2933	28.72
8	A	3041	2927	24.69
9	A	3040	2926	37.23
10	A	3032	2918	33.67
11	A	1527	1469	8.04
12	A	1517	1460	6.19
13	A	1507	1451	6.12
14	A	1506	1450	7.04
15	A	1499	1443	4.16
16	A	1486	1430	9.65
17	A	1430	1376	4.27
18	A	1411	1359	5.57
19	A	1373	1321	4.18
20	A	1345	1294	1.54
21	A	1279	1231	32.35
22	A	1184	1139	12.24
23	A	1133	1091	1.03
24	A	1078	1037	3.42
25	A	981	944	6.50
26	A	973	936	2.68
27	A	958	922	0.36
28	A	930	895	1.14
29	A	886	853	1.11
30	A	719	692	0.99
31	A	629	605	2.81
32	A	411	396	1.19
33	A	336	323	0.77
34	A	317	305	0.35
35	A	248	239	0.04
36	A	223	215	0.01
37	A	196	188	0.52
38	A	155	149	0.41
39	A	67	64	2.03

Atom	x (Å)	y (Å)	z (Å)
C1	2.092	0.372	0.280
S2	0.763	-0.725	-0.305
C3	-0.723	0.125	0.371
C4	-0.954	1.504	-0.259
C5	-1.921	-0.806	0.146
H6	3.033	-0.109	0.005
H7	2.052	1.357	-0.195
H8	2.061	0.483	1.368
H9	-0.560	0.239	1.450
H10	-0.105	2.175	-0.096
H11	-1.773	-1.772	0.637
H12	-1.116	1.413	-1.338
H13	-1.840	1.975	0.186
H14	-2.828	-0.345	0.553
H15	-2.083	-0.983	-0.923

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8201	2.8270	3.2936	4.1845	1.0924	1.0934	1.0944	2.9014	2.8665	4.4344	3.7398	4.2467	4.9793	4.5510
S2	1.8201		1.8404	2.8147	2.7228	2.3725	2.4517	2.4380	2.3994	3.0351	2.9005	3.0278	3.7826	3.7114	2.9234
C3	2.8270	1.8404		1.5334	1.5340	3.7809	3.0887	2.9789	1.0976	2.1917	2.1849	2.1747	2.1688	2.1646	2.1798
C4	3.2936	2.8147	1.5334		2.5370	4.3092	3.0110	3.5749	2.1626	1.0945	3.4941	1.0950	1.0973	2.7550	2.8115
C5	4.1845	2.7228	1.5340	2.5370		5.0049	4.5370	4.3605	2.1553	3.4995	1.0940	2.7876	2.7826	1.0956	1.0957
H6	1.0924	2.3725	3.7809	4.3092	5.0049		1.7748	1.7758	3.8880	3.8827	5.1247	4.6185	5.3029	5.8912	5.2721
H7	1.0934	2.4517	3.0887	3.0110	4.5370	1.7748		1.7906	3.2833	2.3097	5.0118	3.3687	3.9596	5.2226	4.8070
H8	1.0944	2.4380	2.9789	3.5749	4.3605	1.7758	1.7906		2.6335	3.1143	4.5080	4.2752	4.3404	5.0253	4.9570
H9	2.9014	2.3994	1.0976	2.1626	2.1553	3.8880	3.2833	2.6335		2.5197	2.4853	3.0754	2.5002	2.5081	3.0732
H10	2.8665	3.0351	2.1917	1.0945	3.4995	3.8827	2.3097	3.1143	2.5197		4.3479	1.7735	1.7691	3.7668	3.8176
H11	4.4344	2.9005	2.1849	3.4941	1.0940	5.1247	5.0118	4.5080	2.4853	4.3479		3.8044	3.7750	1.7768	1.7754
H12	3.7398	3.0278	2.1747	1.0950	2.7876	4.6185	3.3687	4.2752	3.0754	1.7735	3.8044		1.7785	3.0974	2.6167
H13	4.2467	3.7826	2.1688	1.0973	2.7826	5.3029	3.9596	4.3404	2.5002	1.7691	3.7750	1.7785		2.5483	3.1691
H14	4.9793	3.7114	2.1646	2.7550	1.0956	5.8912	5.2226	5.0253	2.5081	3.7668	1.7768	3.0974	2.5483		1.7724
H15	4.5510	2.9234	2.1798	2.8115	1.0957	5.2721	4.8070	4.9570	3.0732	3.8176	1.7754	2.6167	3.1691	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.122	S2	C1	H6	106.401
S2	C1	H7	112.181	S2	C1	H8	111.087
S2	C3	C4	112.763	S2	C3	C5	107.240
S2	C3	H9	106.768	C3	C4	H10	111.939
C3	C4	H12	110.556	C3	C4	H13	109.950
C3	C5	H11	111.386	C3	C5	H14	109.681
C3	C5	H15	110.877	C4	C3	C5	111.598
C4	C3	H9	109.447	C5	C3	H9	108.838
H6	C1	H7	108.578	H6	C1	H8	108.591
H7	C1	H8	109.856	H10	C4	H12	108.197
H10	C4	H13	107.643	H11	C5	H14	108.484
H11	C5	H15	108.349	H12	C4	H13	108.441
H14	C5	H15	107.965

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

using model chemistry: TPSSh/6-31+G**

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	-0.561
2	S	-0.026
3	C	0.127
4	C	-0.585
5	C	-0.646
6	H	0.188
7	H	0.179
8	H	0.180
9	H	0.177
10	H	0.149
11	H	0.172
12	H	0.168
13	H	0.153
14	H	0.158
15	H	0.167

	x	y	z	Total
	-0.275	1.442	1.013	1.783
CHELPG
AIM
ESP

	x	y	z
x	12.007	-0.038	-0.009
y	-0.038	9.904	0.142
z	-0.009	0.142	8.715

<r²>	184.742
(<r²>)^1/2	13.592

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

using model chemistry: TPSSh/6-31+G**

States and conformations

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