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	hartrees
Energy at 0K	-556.656747
Energy at 298.15K	-556.667242
Nuclear repulsion energy	239.578114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3150	3027	8.30
2	A	3134	3011	12.41
3	A	3130	3007	26.95
4	A	3127	3004	26.32
5	A	3113	2991	37.28
6	A	3105	2984	13.58
7	A	3051	2932	23.03
8	A	3045	2926	28.53
9	A	3043	2924	19.95
10	A	3037	2918	22.30
11	A	1522	1463	5.62
12	A	1513	1454	4.51
13	A	1503	1444	7.18
14	A	1501	1443	3.76
15	A	1496	1437	4.74
16	A	1481	1423	7.82
17	A	1433	1377	2.94
18	A	1416	1360	4.49
19	A	1372	1319	4.14
20	A	1354	1300	1.67
21	A	1287	1236	35.07
22	A	1188	1142	11.96
23	A	1137	1092	1.11
24	A	1084	1042	3.76
25	A	983	945	8.31
26	A	975	937	4.32
27	A	964	926	0.57
28	A	939	902	1.36
29	A	889	854	0.92
30	A	718	690	0.89
31	A	630	605	2.41
32	A	423	406	1.01
33	A	345	331	0.82
34	A	327	315	0.46
35	A	255	245	0.07
36	A	229	220	0.00
37	A	204	196	0.50
38	A	160	154	0.43
39	A	68	66	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.104	0.373	0.297
S2	0.772	-0.712	-0.321
C3	-0.730	0.126	0.366
C4	-0.984	1.498	-0.262
C5	-1.915	-0.823	0.162
H6	3.047	-0.096	0.007
H7	2.062	1.370	-0.148
H8	2.075	0.454	1.387
H9	-0.552	0.245	1.442
H10	-0.142	2.180	-0.114
H11	-1.748	-1.785	0.654
H12	-1.161	1.405	-1.338
H13	-1.868	1.962	0.193
H14	-2.826	-0.378	0.575
H15	-2.088	-1.009	-0.904

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8264	2.8456	3.3340	4.1955	1.0922	1.0926	1.0937	2.8961	2.9119	4.4298	3.7948	4.2793	4.9952	4.5748
S2	1.8264		1.8515	2.8233	2.7316	2.3800	2.4559	2.4440	2.4036	3.0402	2.9064	3.0419	3.7926	3.7228	2.9337
C3	2.8456	1.8515		1.5303	1.5318	3.8001	3.0992	3.0022	1.0972	2.1900	2.1839	2.1740	2.1675	2.1664	2.1787
C4	3.3340	2.8233	1.5303		2.5359	4.3433	3.0507	3.6285	2.1590	1.0937	3.4924	1.0945	1.0969	2.7591	2.8135
C5	4.1955	2.7316	1.5318	2.5359		5.0171	4.5518	4.3642	2.1531	3.4979	1.0934	2.7890	2.7856	1.0953	1.0954
H6	1.0922	2.3800	3.8001	4.3433	5.0171		1.7736	1.7754	3.8900	3.9199	5.1244	4.6661	5.3316	5.9073	5.2947
H7	1.0926	2.4559	3.0992	3.0507	4.5518	1.7736		1.7882	3.2605	2.3480	5.0110	3.4358	3.9884	5.2414	4.8430
H8	1.0937	2.4440	3.0022	3.6285	4.3642	1.7754	1.7882		2.6359	3.1857	4.4898	4.3361	4.3868	5.0366	4.9715
H9	2.8961	2.4036	1.0972	2.1590	2.1531	3.8900	3.2605	2.6359		2.5174	2.4838	3.0736	2.4983	2.5118	3.0717
H10	2.9119	3.0402	2.1900	1.0937	3.4979	3.9199	2.3480	3.1857	2.5174		4.3459	1.7711	1.7663	3.7714	3.8185
H11	4.4298	2.9064	2.1839	3.4924	1.0934	5.1244	5.0110	4.4898	2.4838	4.3459		3.8058	3.7771	1.7743	1.7730
H12	3.7948	3.0419	2.1740	1.0945	2.7890	4.6661	3.4358	4.3361	3.0736	1.7711	3.8058		1.7758	3.1002	2.6220
H13	4.2793	3.7926	2.1675	1.0969	2.7856	5.3316	3.9884	4.3868	2.4983	1.7663	3.7771	1.7758		2.5577	3.1751
H14	4.9952	3.7228	2.1664	2.7591	1.0953	5.9073	5.2414	5.0366	2.5118	3.7714	1.7743	3.1002	2.5577		1.7696
H15	4.5748	2.9337	2.1787	2.8135	1.0954	5.2947	4.8430	4.9715	3.0717	3.8185	1.7730	2.6220	3.1751	1.7696

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.372	S2	C1	H6	106.540
S2	C1	H7	112.107	S2	C1	H8	111.151
S2	C3	C4	112.860	S2	C3	C5	107.309
S2	C3	H9	106.380	C3	C4	H10	112.070
C3	C4	H12	110.745	C3	C4	H13	110.087
C3	C5	H11	111.499	C3	C5	H14	109.988
C3	C5	H15	110.961	C4	C3	C5	111.820
C4	C3	H9	109.408	C5	C3	H9	108.848
H6	C1	H7	108.536	H6	C1	H8	108.619
H7	C1	H8	109.747	H10	C4	H12	108.071
H10	C4	H13	107.471	H11	C5	H14	108.318
H11	C5	H15	108.198	H12	C4	H13	108.259
H14	C5	H15	107.757

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

using model chemistry: B3LYP/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	-0.463
2	S	0.075
3	C	-0.198
4	C	-0.301
5	C	-0.318
6	H	0.142
7	H	0.136
8	H	0.133
9	H	0.120
10	H	0.104
11	H	0.121
12	H	0.119
13	H	0.104
14	H	0.107
15	H	0.120

	x	y	z	Total
	-0.277	1.391	0.957	1.711
CHELPG
AIM
ESP

	x	y	z
x	10.995	-0.011	-0.053
y	-0.011	8.610	0.300
z	-0.053	0.300	7.454

<r²>	185.106
(<r²>)^1/2	13.605

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

using model chemistry: B3LYP/6-31G**

States and conformations

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