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	hartrees
Energy at 0K	-556.236999
Energy at 298.15K	-556.247312
Nuclear repulsion energy	238.977292

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3080	3062	5.05
2	A	3065	3048	16.32
3	A	3059	3041	19.52
4	A	3054	3037	13.12
5	A	3047	3029	25.26
6	A	3038	3021	16.81
7	A	2969	2952	19.71
8	A	2965	2948	32.47
9	A	2961	2944	23.33
10	A	2957	2940	26.13
11	A	1429	1420	5.36
12	A	1417	1409	6.42
13	A	1407	1399	7.22
14	A	1405	1396	3.93
15	A	1399	1391	4.86
16	A	1384	1376	7.83
17	A	1345	1337	3.57
18	A	1331	1323	7.15
19	A	1287	1279	2.58
20	A	1272	1265	1.54
21	A	1207	1200	29.85
22	A	1132	1126	14.10
23	A	1109	1103	1.15
24	A	1028	1022	4.06
25	A	932	927	4.39
26	A	920	915	3.33
27	A	916	911	4.05
28	A	893	888	1.25
29	A	875	870	0.84
30	A	709	705	1.04
31	A	616	612	2.25
32	A	409	406	0.82
33	A	333	331	1.02
34	A	315	313	0.34
35	A	248	247	0.10
36	A	221	220	0.00
37	A	195	194	0.46
38	A	154	154	0.49
39	A	65	65	1.33

Atom	x (Å)	y (Å)	z (Å)
C1	2.097	0.372	0.308
S2	0.772	-0.709	-0.331
C3	-0.729	0.128	0.367
C4	-0.985	1.497	-0.266
C5	-1.910	-0.827	0.171
H6	3.055	-0.099	0.011
H7	2.055	1.389	-0.129
H8	2.062	0.437	1.415
H9	-0.536	0.250	1.456
H10	-0.131	2.188	-0.126
H11	-1.733	-1.800	0.669
H12	-1.170	1.396	-1.355
H13	-1.877	1.975	0.195
H14	-2.836	-0.382	0.590
H15	-2.088	-1.020	-0.908

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8253	2.8377	3.3316	4.1849	1.1070	1.1084	1.1093	2.8755	2.9074	4.4184	3.8066	4.2869	4.9982	4.5752
S2	1.8253		1.8555	2.8216	2.7313	2.3869	2.4679	2.4542	2.4136	3.0419	2.9102	3.0422	3.8077	3.7381	2.9346
C3	2.8377	1.8555		1.5300	1.5311	3.8071	3.0968	2.9972	1.1129	2.2013	2.1946	2.1840	2.1811	2.1787	2.1886
C4	3.3316	2.8216	1.5300		2.5386	4.3525	3.0456	3.6381	2.1737	1.1082	3.5076	1.1093	1.1115	2.7721	2.8214
C5	4.1849	2.7313	1.5311	2.5386		5.0200	4.5522	4.3497	2.1680	3.5133	1.1076	2.7961	2.8017	1.1095	1.1102
H6	1.1070	2.3869	3.8071	4.3525	5.0200		1.7982	1.8004	3.8860	3.9237	5.1236	4.6848	5.3527	5.9253	5.3046
H7	1.1084	2.4679	3.0968	3.0456	4.5522	1.7982		1.8142	3.2445	2.3273	5.0162	3.4501	3.9885	5.2511	4.8555
H8	1.1093	2.4542	2.9972	3.6381	4.3497	1.8004	1.8142		2.6049	3.2014	4.4681	4.3632	4.4009	5.0337	4.9739
H9	2.8755	2.4136	1.1129	2.1737	2.1680	3.8860	3.2445	2.6049		2.5350	2.5008	3.1021	2.5230	2.5375	3.1002
H10	2.9074	3.0419	2.2013	1.1082	3.5133	3.9237	2.3273	3.2014	2.5350		4.3710	1.7940	1.7881	3.7990	3.8383
H11	4.4184	2.9102	2.1946	3.5076	1.1076	5.1236	5.0162	4.4681	2.5008	4.3710		3.8252	3.8069	1.7979	1.7953
H12	3.8066	3.0422	2.1840	1.1093	2.7961	4.6848	3.4501	4.3632	3.1021	1.7940	3.8252		1.7993	3.1176	2.6228
H13	4.2869	3.8077	2.1811	1.1115	2.8017	5.3527	3.9885	4.4009	2.5230	1.7881	3.8069	1.7993		2.5743	3.1979
H14	4.9982	3.7381	2.1787	2.7721	1.1095	5.9253	5.2511	5.0337	2.5375	3.7990	1.7979	3.1176	2.5743		1.7915
H15	4.5752	2.9346	2.1886	2.8214	1.1102	5.3046	4.8555	4.9739	3.1002	3.8383	1.7953	2.6228	3.1979	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	100.871	S2	C1	H6	106.387
S2	C1	H7	112.213	S2	C1	H8	111.142
S2	C3	C4	112.551	S2	C3	C5	107.118
S2	C3	H9	106.078	C3	C4	H10	112.121
C3	C4	H12	110.681	C3	C4	H13	110.319
C3	C5	H11	111.539	C3	C5	H14	110.164
C3	C5	H15	110.911	C4	C3	C5	112.058
C4	C3	H9	109.664	C5	C3	H9	109.139
H6	C1	H7	108.518	H6	C1	H8	108.655
H7	C1	H8	109.779	H10	C4	H12	108.000
H10	C4	H13	107.331	H11	C5	H14	108.374
H11	C5	H15	108.097	H12	C4	H13	108.240
H14	C5	H15	107.628

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.159
2	S	-0.056
3	C	-0.241
4	C	0.003
5	C	-0.009
6	H	0.068
7	H	0.068
8	H	0.064
9	H	0.043
10	H	0.029
11	H	0.041
12	H	0.039
13	H	0.032
14	H	0.034
15	H	0.043

	x	y	z	Total
	-0.231	1.188	0.863	1.486
CHELPG
AIM
ESP

	x	y	z
x	11.965	0.133	0.014
y	0.133	9.257	0.362
z	0.014	0.362	7.827

<r²>	185.489
(<r²>)^1/2	13.619

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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