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	hartrees
Energy at 0K	-38.038899
Energy at 298.15K	-38.049257
HF Energy	-37.614845
Nuclear repulsion energy	102.589673

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3123	3048	16.75
2	A	3110	3036	22.23
3	A	3083	3009	46.31
4	A	3079	3005	28.60
5	A	3066	2992	59.71
6	A	3059	2985	13.51
7	A	3001	2929	17.37
8	A	2986	2915	38.77
9	A	2965	2893	39.44
10	A	2960	2889	32.92
11	A	1527	1490	8.20
12	A	1522	1485	5.49
13	A	1509	1473	2.12
14	A	1507	1470	10.34
15	A	1499	1463	4.00
16	A	1474	1439	11.35
17	A	1459	1424	6.31
18	A	1438	1404	8.88
19	A	1401	1367	4.71
20	A	1353	1321	2.04
21	A	1308	1277	34.77
22	A	1211	1182	10.72
23	A	1147	1119	1.22
24	A	1090	1064	3.45
25	A	995	972	8.07
26	A	984	961	3.50
27	A	977	954	0.69
28	A	937	915	0.68
29	A	891	870	1.21
30	A	681	665	0.90
31	A	601	586	2.38
32	A	409	399	0.97
33	A	331	323	0.63
34	A	319	311	0.42
35	A	248	242	0.09
36	A	214	209	0.06
37	A	194	189	0.45
38	A	119	116	0.54
39	A	55	54	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	2.142	0.405	0.307
S2	0.783	-0.771	-0.321
C3	-0.758	0.141	0.381
C4	-0.954	1.532	-0.288
C5	-1.981	-0.799	0.169
H6	3.091	-0.145	0.234
H7	2.197	1.315	-0.306
H8	1.949	0.658	1.360
H9	-0.567	0.268	1.462
H10	-0.090	2.195	-0.117
H11	-1.830	-1.769	0.669
H12	-1.091	1.415	-1.377
H13	-1.850	2.025	0.133
H14	-2.888	-0.326	0.587
H15	-2.149	-0.981	-0.907

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.9040	2.9134	3.3486	4.2979	1.0989	1.0985	1.1009	2.9492	2.8924	4.5424	3.7824	4.3117	5.0908	4.6698
S2	1.9040		1.9232	2.8850	2.8075	2.4547	2.5200	2.4958	2.4665	3.0983	2.9669	3.0665	3.8669	3.8076	2.9970
C3	2.9134	1.9232		1.5564	1.5567	3.8622	3.2529	2.9247	1.1055	2.2166	2.2084	2.1962	2.1913	2.1901	2.2021
C4	3.3486	2.8850	1.5564		2.5877	4.4101	3.1583	3.4510	2.1940	1.1025	3.5466	1.1031	1.1056	2.8212	2.8503
C5	4.2979	2.8075	1.5567	2.5877		5.1142	4.7062	4.3573	2.1927	3.5524	1.1019	2.8429	2.8263	1.1045	1.1038
H6	1.0989	2.4547	3.8622	4.4101	5.1142		1.7958	1.7937	3.8808	3.9644	5.1994	4.7451	5.3970	5.9917	5.4270
H7	1.0985	2.5200	3.2529	3.1583	4.7062	1.7958		1.8084	3.4446	2.4572	5.1645	3.4588	4.1316	5.4170	4.9513
H8	1.1009	2.4958	2.9247	3.4510	4.3573	1.7937	1.8084		2.5484	2.9497	4.5434	4.1598	4.2193	4.9960	4.9614
H9	2.9492	2.4665	1.1055	2.1940	2.1927	3.8808	3.4446	2.5484		2.5371	2.5235	3.1066	2.5491	2.5501	3.1098
H10	2.8924	3.0983	2.2166	1.1025	3.5524	3.9644	2.4572	2.9497	2.5371		4.3993	1.7879	1.7858	3.8315	3.8661
H11	4.5424	2.9669	2.2084	3.5466	1.1019	5.1994	5.1645	4.5434	2.5235	4.3993		3.8558	3.8308	1.7908	1.7905
H12	3.7824	3.0665	2.1962	1.1031	2.8429	4.7451	3.4588	4.1598	3.1066	1.7879	3.8558		1.7966	3.1809	2.6609
H13	4.3117	3.8669	2.1913	1.1056	2.8263	5.3970	4.1316	4.2193	2.5491	1.7858	3.8308	1.7966		2.6094	3.1941
H14	5.0908	3.8076	2.1901	2.8212	1.1045	5.9917	5.4170	4.9960	2.5501	3.8315	1.7908	3.1809	2.6094		1.7905
H15	4.6698	2.9970	2.2021	2.8503	1.1038	5.4270	4.9513	4.9614	3.1098	3.8661	1.7905	2.6609	3.1941	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	99.146	S2	C1	H6	106.565
S2	C1	H7	111.292	S2	C1	H8	109.389
S2	C3	C4	111.583	S2	C3	C5	107.092
S2	C3	H9	105.864	C3	C4	H10	111.823
C3	C4	H12	110.172	C3	C4	H13	109.647
C3	C5	H11	111.184	C3	C5	H14	109.599
C3	C5	H15	110.578	C4	C3	C5	112.453
C4	C3	H9	109.864	C5	C3	H9	109.741
H6	C1	H7	109.621	H6	C1	H8	109.252
H7	C1	H8	110.621	H10	C4	H12	108.312
H10	C4	H13	107.949	H11	C5	H14	108.513
H11	C5	H15	108.541	H12	C4	H13	108.861
H14	C5	H15	108.354

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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