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	hartrees
Energy at 0K	-552.097022
Energy at 298.15K	-552.107964
Nuclear repulsion energy	240.953588

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3290	2970	13.24
2	A	3282	2962	8.83
3	A	3277	2958	41.80
4	A	3272	2953	16.22
5	A	3262	2945	41.37
6	A	3254	2937	6.92
7	A	3227	2913	3.44
8	A	3210	2897	22.99
9	A	3201	2889	27.80
10	A	3196	2884	18.35
11	A	1681	1517	12.25
12	A	1673	1510	6.05
13	A	1664	1502	13.31
14	A	1662	1500	2.93
15	A	1656	1495	4.24
16	A	1648	1488	11.72
17	A	1585	1431	7.42
18	A	1568	1415	10.44
19	A	1537	1388	1.01
20	A	1477	1333	1.13
21	A	1423	1284	26.15
22	A	1304	1177	11.16
23	A	1219	1101	2.03
24	A	1193	1077	3.93
25	A	1095	988	12.03
26	A	1085	980	4.59
27	A	1057	954	1.33
28	A	1031	931	1.06
29	A	925	835	1.58
30	A	765	691	1.00
31	A	688	621	1.85
32	A	461	416	0.99
33	A	380	343	0.52
34	A	362	327	0.61
35	A	276	249	0.04
36	A	250	226	0.01
37	A	223	201	0.52
38	A	177	160	0.73
39	A	77	70	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	2.097	0.360	0.306
S2	0.767	-0.694	-0.333
C3	-0.709	0.119	0.375
C4	-0.990	1.491	-0.263
C5	-1.908	-0.827	0.167
H6	3.034	-0.095	0.012
H7	2.054	1.357	-0.109
H8	2.062	0.412	1.386
H9	-0.540	0.241	1.438
H10	-0.163	2.175	-0.122
H11	-1.737	-1.784	0.644
H12	-1.164	1.376	-1.326
H13	-1.872	1.934	0.189
H14	-2.802	-0.383	0.591
H15	-2.079	-0.993	-0.891

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8137	2.8175	3.3370	4.1803	1.0822	1.0807	1.0822	2.8726	2.9302	4.4058	3.7857	4.2719	4.9640	4.5499
S2	1.8137		1.8275	2.8042	2.7245	2.3703	2.4316	2.4200	2.3912	3.0231	2.8999	2.9998	3.7605	3.6996	2.9148
C3	2.8175	1.8275		1.5384	1.5420	3.7668	3.0658	2.9642	1.0832	2.1843	2.1796	2.1635	2.1635	2.1636	2.1718
C4	3.3370	2.8042	1.5384		2.5297	4.3343	3.0509	3.6329	2.1579	1.0829	3.4788	1.0833	1.0856	2.7430	2.7836
C5	4.1803	2.7245	1.5420	2.5297		4.9988	4.5327	4.3344	2.1518	3.4846	1.0829	2.7637	2.7614	1.0843	1.0844
H6	1.0822	2.3703	3.7668	4.3343	4.9988		1.7564	1.7583	3.8629	3.9235	5.1002	4.6452	5.3125	5.8722	5.2688
H7	1.0807	2.4316	3.0658	3.0509	4.5327	1.7564		1.7685	3.2196	2.3629	4.9799	3.4401	3.9794	5.2058	4.8177
H8	1.0822	2.4200	2.9642	3.6329	4.3344	1.7583	1.7685		2.6081	3.2142	4.4502	4.3233	4.3848	4.9928	4.9301
H9	2.8726	2.3912	1.0832	2.1579	2.1518	3.8629	3.2196	2.6081		2.5129	2.4827	3.0525	2.4900	2.4953	3.0524
H10	2.9302	3.0231	2.1843	1.0829	3.4846	3.9235	2.3629	3.2142	2.5129		4.3285	1.7577	1.7540	3.7442	3.7814
H11	4.4058	2.8999	2.1796	3.4788	1.0829	5.1002	4.9799	4.4502	2.4827	4.3285		3.7678	3.7479	1.7606	1.7605
H12	3.7857	2.9998	2.1635	1.0833	2.7637	4.6452	3.4401	4.3233	3.0525	1.7577	3.7678		1.7630	3.0749	2.5769
H13	4.2719	3.7605	2.1635	1.0856	2.7614	5.3125	3.9794	4.3848	2.4900	1.7540	3.7479	1.7630		2.5291	3.1269
H14	4.9640	3.6996	2.1636	2.7430	1.0843	5.8722	5.2058	4.9928	2.4953	3.7442	1.7606	3.0749	2.5291		1.7584
H15	4.5499	2.9148	2.1718	2.7836	1.0844	5.2688	4.8177	4.9301	3.0524	3.7814	1.7605	2.5769	3.1269	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.392	S2	C1	H6	107.153
S2	C1	H7	111.795	S2	C1	H8	110.830
S2	C3	C4	112.560	S2	C3	C5	107.615
S2	C3	H9	107.712	C3	C4	H10	111.695
C3	C4	H12	110.012	C3	C4	H13	109.874
C3	C5	H11	111.062	C3	C5	H14	109.711
C3	C5	H15	110.354	C4	C3	C5	110.418
C4	C3	H9	109.577	C5	C3	H9	108.849
H6	C1	H7	108.591	H6	C1	H8	108.659
H7	C1	H8	109.707	H10	C4	H12	108.468
H10	C4	H13	107.968	H11	C5	H14	108.657
H11	C5	H15	108.642	H12	C4	H13	108.748
H14	C5	H15	108.350

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

using model chemistry: HF/3-21G*

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

using model chemistry: HF/3-21G*

States and conformations

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