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	hartrees
Energy at 0K	-555.574941
Energy at 298.15K	-555.585643
HF Energy	-554.821844
Nuclear repulsion energy	242.304995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3043	8.04
2	A	3227	3031	9.46
3	A	3223	3027	21.31
4	A	3222	3026	18.21
5	A	3210	3015	29.97
6	A	3203	3008	13.55
7	A	3124	2934	23.34
8	A	3116	2926	27.28
9	A	3113	2924	22.37
10	A	3111	2922	23.39
11	A	1551	1457	10.69
12	A	1542	1449	5.51
13	A	1531	1438	2.34
14	A	1531	1438	10.55
15	A	1523	1430	3.60
16	A	1500	1409	10.76
17	A	1462	1373	6.59
18	A	1444	1356	6.78
19	A	1421	1335	3.71
20	A	1374	1290	1.34
21	A	1327	1246	28.13
22	A	1221	1147	6.85
23	A	1173	1102	1.06
24	A	1111	1043	2.32
25	A	1016	955	6.17
26	A	1006	944	2.57
27	A	993	932	0.38
28	A	956	898	0.87
29	A	932	875	0.68
30	A	769	723	0.54
31	A	676	635	1.30
32	A	436	409	0.89
33	A	359	337	0.42
34	A	344	323	0.25
35	A	266	249	0.04
36	A	238	224	0.11
37	A	220	206	0.34
38	A	169	159	0.45
39	A	63	59	1.87

Atom	x (Å)	y (Å)	z (Å)
C1	2.061	0.374	0.278
S2	0.755	-0.730	-0.302
C3	-0.708	0.122	0.367
C4	-0.929	1.491	-0.261
C5	-1.912	-0.785	0.147
H6	3.008	-0.121	0.079
H7	2.057	1.328	-0.241
H8	1.981	0.538	1.351
H9	-0.548	0.238	1.442
H10	-0.088	2.161	-0.094
H11	-1.773	-1.753	0.624
H12	-1.079	1.392	-1.336
H13	-1.816	1.958	0.172
H14	-2.806	-0.320	0.562
H15	-2.080	-0.947	-0.918

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8055	2.7817	3.2370	4.1403	1.0874	1.0867	1.0888	2.8601	2.8195	4.3976	3.6738	4.1888	4.9236	4.5075
S2	1.8055		1.8207	2.7881	2.7050	2.3649	2.4368	2.4174	2.3825	3.0189	2.8798	2.9895	3.7494	3.6867	2.9091
C3	2.7817	1.8207		1.5218	1.5235	3.7355	3.0772	2.8937	1.0937	2.1800	2.1719	2.1555	2.1524	2.1523	2.1621
C4	3.2370	2.7881	1.5218		2.5127	4.2682	2.9905	3.4605	2.1488	1.0881	3.4670	1.0896	1.0911	2.7347	2.7747
C5	4.1403	2.7050	1.5235	2.5127		4.9653	4.5133	4.2844	2.1411	3.4734	1.0883	2.7625	2.7447	1.0897	1.0901
H6	1.0874	2.3649	3.7355	4.2682	4.9653		1.7631	1.7636	3.8257	3.8501	5.0813	4.5818	5.2534	5.8371	5.2500
H7	1.0867	2.4368	3.0772	2.9905	4.5133	1.7631		1.7792	3.2878	2.3054	4.9911	3.3219	3.9448	5.1966	4.7694
H8	1.0888	2.4174	2.8937	3.4605	4.2844	1.7636	1.7792		2.5484	3.0003	4.4574	4.1605	4.2212	4.9262	4.8830
H9	2.8601	2.3825	1.0937	2.1488	2.1411	3.8257	3.2878	2.5484		2.5042	2.4761	3.0547	2.4860	2.4860	3.0529
H10	2.8195	3.0189	2.1800	1.0881	3.4734	3.8501	2.3054	3.0003	2.5042		4.3213	1.7649	1.7596	3.7377	3.7820
H11	4.3976	2.8798	2.1719	3.4670	1.0883	5.0813	4.9911	4.4574	2.4761	4.3213		3.7702	3.7386	1.7673	1.7675
H12	3.6738	2.9895	2.1555	1.0896	2.7625	4.5818	3.3219	4.1605	3.0547	1.7649	3.7702		1.7705	3.0846	2.5779
H13	4.1888	3.7494	2.1524	1.0911	2.7447	5.2534	3.9448	4.2212	2.4860	1.7596	3.7386	1.7705		2.5142	3.1134
H14	4.9236	3.6867	2.1523	2.7347	1.0897	5.8371	5.1966	4.9262	2.4860	3.7377	1.7673	3.0846	2.5142		1.7640
H15	4.5075	2.9091	2.1621	2.7747	1.0901	5.2500	4.7694	4.8830	3.0529	3.7820	1.7675	2.5779	3.1134	1.7640

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.190	S2	C1	H6	107.037
S2	C1	H7	112.427	S2	C1	H8	110.842
S2	C3	C4	112.751	S2	C3	C5	107.637
S2	C3	H9	107.014	C3	C4	H10	112.218
C3	C4	H12	110.166	C3	C4	H13	109.827
C3	C5	H11	111.436	C3	C5	H14	109.788
C3	C5	H15	110.540	C4	C3	C5	111.198
C4	C3	H9	109.398	C5	C3	H9	108.679
H6	C1	H7	108.376	H6	C1	H8	108.274
H7	C1	H8	109.734	H10	C4	H12	108.272
H10	C4	H13	107.693	H11	C5	H14	108.476
H11	C5	H15	108.465	H12	C4	H13	108.561
H14	C5	H15	108.045

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

using model chemistry: MP2=FULL/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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All results from a given calculation for CH3C(SCH3)HCH3 (Propane, 2-(methylthio)-)

using model chemistry: MP2=FULL/6-31+G**

States and conformations

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