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	hartrees
Energy at 0K	-555.743027
Energy at 298.15K	-555.753756
HF Energy	-554.854267
Nuclear repulsion energy	242.231553

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3192	3023	8.98
2	A	3182	3014	9.18
3	A	3178	3010	28.74
4	A	3177	3009	10.94
5	A	3166	2998	31.02
6	A	3159	2992	11.92
7	A	3086	2922	17.16
8	A	3081	2918	27.13
9	A	3078	2915	22.31
10	A	3074	2911	19.69
11	A	1550	1468	12.52
12	A	1539	1457	6.69
13	A	1530	1449	14.12
14	A	1526	1446	2.67
15	A	1518	1437	3.21
16	A	1506	1426	12.36
17	A	1455	1378	9.08
18	A	1438	1362	10.51
19	A	1419	1343	3.21
20	A	1369	1297	1.32
21	A	1330	1260	27.04
22	A	1215	1151	8.08
23	A	1171	1109	1.38
24	A	1110	1051	4.15
25	A	1020	966	10.35
26	A	1007	954	6.92
27	A	989	936	0.53
28	A	953	903	1.44
29	A	930	880	0.86
30	A	766	725	0.70
31	A	676	640	1.32
32	A	437	414	0.95
33	A	360	341	0.29
34	A	347	328	0.35
35	A	274	259	0.04
36	A	247	234	0.05
37	A	222	210	0.41
38	A	164	155	0.60
39	A	67	63	1.95

Atom	x (Å)	y (Å)	z (Å)
C1	2.062	0.367	0.277
S2	0.750	-0.729	-0.302
C3	-0.709	0.125	0.369
C4	-0.923	1.495	-0.260
C5	-1.911	-0.785	0.145
H6	3.008	-0.144	0.097
H7	2.078	1.317	-0.256
H8	1.970	0.547	1.350
H9	-0.548	0.238	1.448
H10	-0.078	2.164	-0.086
H11	-1.772	-1.755	0.628
H12	-1.063	1.397	-1.339
H13	-1.814	1.970	0.165
H14	-2.813	-0.323	0.555
H15	-2.073	-0.954	-0.923

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8054	2.7822	3.2357	4.1384	1.0904	1.0897	1.0916	2.8635	2.8178	4.3960	3.6660	4.1951	4.9306	4.5034
S2	1.8054		1.8187	2.7837	2.6985	2.3668	2.4400	2.4183	2.3844	3.0172	2.8771	2.9804	3.7516	3.6865	2.8987
C3	2.7822	1.8187		1.5227	1.5249	3.7360	3.0943	2.8831	1.0967	2.1822	2.1756	2.1590	2.1600	2.1592	2.1670
C4	3.2357	2.7837	1.5227		2.5183	4.2740	3.0061	3.4434	2.1539	1.0915	3.4746	1.0928	1.0947	2.7457	2.7858
C5	4.1384	2.6985	1.5249	2.5183		4.9606	4.5267	4.2761	2.1452	3.4804	1.0918	2.7720	2.7572	1.0932	1.0934
H6	1.0904	2.3668	3.7360	4.2740	4.9606		1.7677	1.7680	3.8233	3.8579	5.0721	4.5839	5.2649	5.8411	5.2451
H7	1.0897	2.4400	3.0943	3.0061	4.5267	1.7677		1.7845	3.3115	2.3224	5.0041	3.3235	3.9680	5.2213	4.7781
H8	1.0916	2.4183	2.8831	3.4434	4.2761	1.7680	1.7845		2.5386	2.9783	4.4522	4.1415	4.2120	4.9252	4.8746
H9	2.8635	2.3844	1.0967	2.1539	2.1452	3.8233	3.3115	2.5386		2.5074	2.4783	3.0624	2.4998	2.4979	3.0607
H10	2.8178	3.0172	2.1822	1.0915	3.4804	3.8579	2.3224	2.9783	2.5074		4.3289	1.7688	1.7643	3.7515	3.7950
H11	4.3960	2.8771	2.1756	3.4746	1.0918	5.0721	5.0041	4.4522	2.4783	4.3289		3.7822	3.7537	1.7716	1.7712
H12	3.6660	2.9804	2.1590	1.0928	2.7720	4.5839	3.3235	4.1415	3.0624	1.7688	3.7822		1.7754	3.0990	2.5921
H13	4.1951	3.7516	2.1600	1.0947	2.7572	5.2649	3.9680	4.2120	2.4998	1.7643	3.7537	1.7754		2.5311	3.1303
H14	4.9306	3.6865	2.1592	2.7457	1.0932	5.8411	5.2213	4.9252	2.4979	3.7515	1.7716	3.0990	2.5311		1.7691
H15	4.5034	2.8987	2.1670	2.7858	1.0934	5.2451	4.7781	4.8746	3.0607	3.7950	1.7712	2.5921	3.1303	1.7691

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.293	S2	C1	H6	107.031
S2	C1	H7	112.513	S2	C1	H8	110.763
S2	C3	C4	112.530	S2	C3	C5	107.295
S2	C3	H9	107.124	C3	C4	H10	112.125
C3	C4	H12	110.183	C3	C4	H13	110.158
C3	C5	H11	111.420	C3	C5	H14	110.026
C3	C5	H15	110.637	C4	C3	C5	111.443
C4	C3	H9	109.552	C5	C3	H9	108.730
H6	C1	H7	108.353	H6	C1	H8	108.240
H7	C1	H8	109.786	H10	C4	H12	108.142
H10	C4	H13	107.614	H11	C5	H14	108.345
H11	C5	H15	108.303	H12	C4	H13	108.506
H14	C5	H15	108.008

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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