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	hartrees
Energy at 0K	-552.027968
Energy at 298.15K	-552.038537
Nuclear repulsion energy	242.533988

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3025	2.32
2	A	3075	3020	7.94
3	A	3070	3014	14.54
4	A	3061	3006	12.06
5	A	3055	3000	7.58
6	A	3052	2997	13.79
7	A	2982	2928	9.43
8	A	2976	2923	15.08
9	A	2975	2921	12.22
10	A	2971	2917	19.38
11	A	1504	1477	17.52
12	A	1497	1470	12.04
13	A	1488	1461	20.22
14	A	1483	1456	12.55
15	A	1474	1447	5.87
16	A	1465	1439	15.42
17	A	1400	1374	20.71
18	A	1383	1358	30.64
19	A	1357	1333	5.87
20	A	1321	1297	1.60
21	A	1257	1234	23.09
22	A	1176	1155	13.89
23	A	1134	1114	1.01
24	A	1074	1055	6.42
25	A	981	964	16.40
26	A	972	954	9.17
27	A	964	946	3.78
28	A	937	921	4.62
29	A	899	883	1.81
30	A	737	724	0.86
31	A	646	635	1.22
32	A	421	413	0.92
33	A	349	343	0.95
34	A	332	326	0.64
35	A	258	253	0.03
36	A	242	238	0.20
37	A	223	219	0.81
38	A	156	153	0.75
39	A	80	79	1.65

Atom	x (Å)	y (Å)	z (Å)
C1	2.042	0.370	0.273
S2	0.743	-0.741	-0.296
C3	-0.704	0.129	0.386
C4	-0.899	1.486	-0.268
C5	-1.911	-0.765	0.142
H6	3.010	-0.068	-0.026
H7	1.956	1.371	-0.185
H8	2.026	0.467	1.374
H9	-0.540	0.249	1.476
H10	-0.016	2.136	-0.134
H11	-1.782	-1.751	0.621
H12	-1.073	1.350	-1.351
H13	-1.774	2.000	0.173
H14	-2.822	-0.287	0.542
H15	-2.048	-0.917	-0.946

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8018	2.7590	3.1919	4.1147	1.1032	1.1046	1.1052	2.8516	2.7420	4.3868	3.6468	4.1508	4.9160	4.4576
S2	1.8018		1.8212	2.7671	2.6896	2.3803	2.4386	2.4280	2.4019	2.9798	2.8700	2.9634	3.7511	3.6905	2.8710
C3	2.7590	1.8212		1.5183	1.5220	3.7418	2.9907	2.9230	1.1090	2.1839	2.1803	2.1544	2.1657	2.1645	2.1620
C4	3.1919	2.7671	1.5183		2.5017	4.2132	2.8585	3.5056	2.1678	1.1049	3.4710	1.1051	1.1064	2.7383	2.7481
C5	4.1147	2.6896	1.5220	2.5017		4.9726	4.4298	4.3054	2.1653	3.4761	1.1039	2.7208	2.7692	1.1047	1.1062
H6	1.1032	2.3803	3.7418	4.2132	4.9726		1.7906	1.7924	3.8679	3.7443	5.1201	4.5201	5.2152	5.8638	5.2105
H7	1.1046	2.4386	2.9907	2.8585	4.4298	1.7906		1.8035	3.2017	2.1153	4.9369	3.2453	3.7993	5.1099	4.6740
H8	1.1052	2.4280	2.9230	3.5056	4.3054	1.7924	1.8035		2.5778	3.0375	4.4710	4.2196	4.2699	4.9767	4.8882
H9	2.8516	2.4019	1.1090	2.1678	2.1653	3.8679	3.2017	2.5778		2.5350	2.5048	3.0799	2.5072	2.5233	3.0819
H10	2.7420	2.9798	2.1839	1.1049	3.4761	3.7443	2.1153	3.0375	2.5350		4.3357	1.7932	1.7898	3.7689	3.7561
H11	4.3868	2.8700	2.1803	3.4710	1.1039	5.1201	4.9369	4.4710	2.5048	4.3357		3.7427	3.7781	1.7977	1.7950
H12	3.6468	2.9634	2.1544	1.1051	2.7208	4.5201	3.2453	4.2196	3.0799	1.7932	3.7427		1.7989	3.0535	2.5006
H13	4.1508	3.7511	2.1657	1.1064	2.7692	5.2152	3.7993	4.2699	2.5072	1.7898	3.7781	1.7989		2.5432	3.1363
H14	4.9160	3.6905	2.1645	2.7383	1.1047	5.8638	5.1099	4.9767	2.5233	3.7689	1.7977	3.0535	2.5432		1.7916
H15	4.4576	2.8710	2.1620	2.7481	1.1062	5.2105	4.6740	4.8882	3.0819	3.7561	1.7950	2.5006	3.1363	1.7916

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.193	S2	C1	H6	107.599
S2	C1	H7	111.831	S2	C1	H8	111.004
S2	C3	C4	111.590	S2	C3	C5	106.783
S2	C3	H9	107.612	C3	C4	H10	111.753
C3	C4	H12	109.401	C3	C4	H13	110.213
C3	C5	H11	111.270	C3	C5	H14	109.969
C3	C5	H15	109.682	C4	C3	C5	110.742
C4	C3	H9	110.223	C5	C3	H9	109.782
H6	C1	H7	108.391	H6	C1	H8	108.507
H7	C1	H8	109.404	H10	C4	H12	108.469
H10	C4	H13	108.073	H11	C5	H14	108.972
H11	C5	H15	108.620	H12	C4	H13	108.867
H14	C5	H15	108.264

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

using model chemistry: LSDA/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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Number	Element	Mulliken
1	C	-0.816
2	S	0.188
3	C	-0.424
4	C	-0.614
5	C	-0.625
6	H	0.250
7	H	0.236
8	H	0.235
9	H	0.235
10	H	0.214
11	H	0.231
12	H	0.227
13	H	0.216
14	H	0.221
15	H	0.227

	x	y	z	Total
	-0.270	1.418	0.887	1.694
CHELPG
AIM
ESP

	x	y	z
x	10.362	-0.048	-0.065
y	-0.048	8.148	0.326
z	-0.065	0.326	6.988

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/3-21G*

States and conformations

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