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	hartrees
Energy at 0K	-556.644150
Energy at 298.15K	-556.654657
Nuclear repulsion energy	240.981604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3169	3037	6.90
2	A	3151	3020	13.15
3	A	3150	3019	21.44
4	A	3148	3017	19.22
5	A	3134	3003	34.85
6	A	3127	2997	12.71
7	A	3063	2935	10.73
8	A	3056	2929	21.25
9	A	3055	2927	43.23
10	A	3048	2921	23.84
11	A	1487	1425	7.66
12	A	1476	1414	6.90
13	A	1464	1403	2.69
14	A	1463	1402	5.15
15	A	1452	1391	6.99
16	A	1437	1377	9.07
17	A	1399	1340	6.14
18	A	1385	1328	9.65
19	A	1335	1279	0.82
20	A	1323	1267	0.89
21	A	1264	1211	27.92
22	A	1178	1129	11.09
23	A	1149	1101	0.58
24	A	1067	1022	3.66
25	A	968	927	4.12
26	A	954	914	2.09
27	A	951	911	2.59
28	A	923	885	1.10
29	A	906	868	0.77
30	A	744	713	0.89
31	A	646	619	2.14
32	A	421	404	0.78
33	A	345	330	0.65
34	A	328	314	0.40
35	A	252	241	0.05
36	A	223	213	0.01
37	A	202	193	0.50
38	A	155	148	0.38
39	A	69	66	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	2.084	0.367	0.286
S2	0.760	-0.718	-0.310
C3	-0.725	0.127	0.366
C4	-0.953	1.495	-0.259
C5	-1.910	-0.805	0.152
H6	3.029	-0.126	0.035
H7	2.064	1.349	-0.202
H8	2.031	0.487	1.375
H9	-0.551	0.240	1.446
H10	-0.100	2.165	-0.098
H11	-1.753	-1.772	0.644
H12	-1.118	1.403	-1.340
H13	-1.837	1.972	0.188
H14	-2.822	-0.352	0.561
H15	-2.076	-0.988	-0.919

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8128	2.8200	3.2850	4.1649	1.0954	1.0958	1.0970	2.8816	2.8549	4.4073	3.7370	4.2378	4.9665	4.5376
S2	1.8128		1.8365	2.7985	2.7108	2.3702	2.4457	2.4302	2.3913	3.0157	2.8869	3.0136	3.7715	3.7045	2.9125
C3	2.8200	1.8365		1.5214	1.5232	3.7767	3.0966	2.9562	1.0998	2.1815	2.1768	2.1663	2.1619	2.1606	2.1719
C4	3.2850	2.7985	1.5214		2.5252	4.3093	3.0205	3.5478	2.1546	1.0961	3.4824	1.0972	1.0994	2.7532	2.8034
C5	4.1649	2.7108	1.5232	2.5252		4.9869	4.5337	4.3239	2.1487	3.4871	1.0961	2.7802	2.7784	1.0978	1.0981
H6	1.0954	2.3702	3.7767	4.3093	4.9869		1.7786	1.7804	3.8653	3.8809	5.0935	4.6283	5.3014	5.8793	5.2639
H7	1.0958	2.4457	3.0966	3.0205	4.5337	1.7786		1.7970	3.2828	2.3152	5.0016	3.3790	3.9692	5.2294	4.8068
H8	1.0970	2.4302	2.9562	3.5478	4.3239	1.7804	1.7970		2.5940	3.0865	4.4665	4.2568	4.3097	4.9918	4.9292
H9	2.8816	2.3913	1.0998	2.1546	2.1487	3.8653	3.2828	2.5940		2.5080	2.4771	3.0714	2.4972	2.5089	3.0699
H10	2.8549	3.0157	2.1815	1.0961	3.4871	3.8809	2.3152	3.0865	2.5080		4.3334	1.7769	1.7705	3.7656	3.8097
H11	4.4073	2.8869	2.1768	3.4824	1.0961	5.0935	5.0016	4.4665	2.4771	4.3334		3.7973	3.7723	1.7793	1.7782
H12	3.7370	3.0136	2.1663	1.0972	2.7802	4.6283	3.3790	4.2568	3.0714	1.7769	3.7973		1.7818	3.0986	2.6097
H13	4.2378	3.7715	2.1619	1.0994	2.7784	5.3014	3.9692	4.3097	2.4972	1.7705	3.7723	1.7818		2.5518	3.1684
H14	4.9665	3.7045	2.1606	2.7532	1.0978	5.8793	5.2294	4.9918	2.5089	3.7656	1.7793	3.0986	2.5518		1.7750
H15	4.5376	2.9125	2.1719	2.8034	1.0981	5.2639	4.8068	4.9292	3.0699	3.8097	1.7782	2.6097	3.1684	1.7750

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.201	S2	C1	H6	106.559
S2	C1	H7	112.092	S2	C1	H8	110.859
S2	C3	C4	112.559	S2	C3	C5	107.211
S2	C3	H9	106.328	C3	C4	H10	111.881
C3	C4	H12	110.590	C3	C4	H13	110.117
C3	C5	H11	111.374	C3	C5	H14	109.982
C3	C5	H15	110.858	C4	C3	C5	112.071
C4	C3	H9	109.514	C5	C3	H9	108.935
H6	C1	H7	108.525	H6	C1	H8	108.599
H7	C1	H8	110.061	H10	C4	H12	108.219
H10	C4	H13	107.498	H11	C5	H14	108.388
H11	C5	H15	108.271	H12	C4	H13	108.415
H14	C5	H15	107.859

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

using model chemistry: mPW1PW91/aug-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	0.242
2	S	0.264
3	C	-0.383
4	C	0.655
5	C	0.631
6	H	-0.172
7	H	-0.087
8	H	-0.112
9	H	-0.299
10	H	-0.243
11	H	-0.141
12	H	-0.074
13	H	-0.092
14	H	-0.114
15	H	-0.074

	x	y	z	Total
	-0.284	1.391	0.953	1.710
CHELPG
AIM
ESP

	x	y	z
x	12.919	0.093	0.045
y	0.093	10.741	0.193
z	0.045	0.193	9.389

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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