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	hartrees
Energy at 0K	-38.782357
Energy at 298.15K	-38.792765
Nuclear repulsion energy	103.862784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3117	3022	17.27
2	A	3102	3007	18.94
3	A	3098	3003	58.64
4	A	3095	3001	29.58
5	A	3080	2986	61.75
6	A	3072	2978	15.01
7	A	3021	2928	29.36
8	A	3018	2926	24.30
9	A	3015	2923	49.15
10	A	3006	2914	34.41
11	A	1519	1472	8.54
12	A	1510	1464	5.02
13	A	1500	1454	11.28
14	A	1498	1453	2.19
15	A	1492	1446	3.53
16	A	1480	1435	10.62
17	A	1426	1382	4.51
18	A	1409	1366	5.46
19	A	1368	1326	4.78
20	A	1341	1300	1.79
21	A	1275	1236	34.81
22	A	1175	1139	12.35
23	A	1122	1088	1.25
24	A	1071	1038	3.85
25	A	973	943	7.28
26	A	963	933	2.62
27	A	952	923	0.19
28	A	929	901	0.93
29	A	877	850	1.16
30	A	711	690	1.05
31	A	627	608	2.83
32	A	414	401	0.98
33	A	337	326	0.69
34	A	323	313	0.35
35	A	247	240	0.06
36	A	222	215	0.02
37	A	201	195	0.40
38	A	154	149	0.39
39	A	62	61	1.68

Atom	x (Å)	y (Å)	z (Å)
C1	2.283	-0.003	0.170
S2	0.825	-0.905	-0.500
C3	-0.577	0.003	0.324
C4	-0.724	1.454	-0.177
C5	-1.858	-0.820	0.075
H6	3.169	-0.554	-0.160
H7	2.347	1.022	-0.212
H8	2.267	0.010	1.267
H9	-0.358	0.007	1.402
H10	0.181	2.046	0.004
H11	-1.763	-1.839	0.469
H12	-0.933	1.473	-1.254
H13	-1.555	1.952	0.345
H14	-2.715	-0.339	0.567
H15	-2.081	-0.886	-0.998

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8411	2.8636	3.3591	4.2217	1.0951	1.0952	1.0966	2.9139	2.9392	4.4530	3.8143	4.3103	5.0249	4.6032
S2	1.8411		1.8623	2.8406	2.7450	2.3951	2.4725	2.4573	2.4179	3.0618	2.9165	3.0521	3.8133	3.7401	2.9485
C3	2.8636	1.8623		1.5417	1.5431	3.8182	3.1419	2.9958	1.0994	2.2019	2.1957	2.1856	2.1808	2.1792	2.1913
C4	3.3591	2.8406	1.5417		2.5532	4.3809	3.1014	3.6213	2.1724	1.0967	3.5125	1.0972	1.1003	2.7808	2.8266
C5	4.2217	2.7450	1.5431	2.5532		5.0399	4.5994	4.3730	2.1660	3.5177	1.0963	2.8069	2.8018	1.0986	1.0982
H6	1.0951	2.3951	3.8182	4.3809	5.0399		1.7784	1.7800	3.8983	3.9640	5.1356	4.7051	5.3717	5.9331	5.3275
H7	1.0952	2.4725	3.1419	3.1014	4.5994	1.7784		1.7930	3.3090	2.4049	5.0534	3.4712	4.0494	5.2992	4.8853
H8	1.0966	2.4573	2.9958	3.6213	4.3730	1.7800	1.7930		2.6285	3.1759	4.5051	4.3282	4.3847	5.0430	4.9838
H9	2.9139	2.4179	1.0994	2.1724	2.1660	3.8983	3.3090	2.6285		2.5301	2.5000	3.0873	2.5166	2.5243	3.0859
H10	2.9392	3.0618	2.2019	1.0967	3.5177	3.9640	2.4049	3.1759	2.5301		4.3686	1.7754	1.7717	3.7940	3.8361
H11	4.4530	2.9165	2.1957	3.5125	1.0963	5.1356	5.0534	4.5051	2.5000	4.3686		3.8240	3.7989	1.7788	1.7777
H12	3.8143	3.0521	2.1856	1.0972	2.8069	4.7051	3.4712	4.3282	3.0873	1.7754	3.8240		1.7810	3.1263	2.6357
H13	4.3103	3.8133	2.1808	1.1003	2.8018	5.3717	4.0494	4.3847	2.5166	1.7717	3.7989	1.7810		2.5784	3.1836
H14	5.0249	3.7401	2.1792	2.7808	1.0986	5.9331	5.2992	5.0430	2.5243	3.7940	1.7788	3.1263	2.5784		1.7743
H15	4.6032	2.9485	2.1913	2.8266	1.0982	5.3275	4.8853	4.9838	3.0859	3.8361	1.7777	2.6357	3.1836	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.289	S2	C1	H6	106.531
S2	C1	H7	112.212	S2	C1	H8	110.990
S2	C3	C4	112.782	S2	C3	C5	107.058
S2	C3	H9	106.592	C3	C4	H10	112.033
C3	C4	H12	110.701	C3	C4	H13	110.143
C3	C5	H11	111.470	C3	C5	H14	110.027
C3	C5	H15	111.003	C4	C3	C5	111.723
C4	C3	H9	109.538	C5	C3	H9	108.949
H6	C1	H7	108.574	H6	C1	H8	108.614
H7	C1	H8	109.781	H10	C4	H12	108.043
H10	C4	H13	107.502	H11	C5	H14	108.274
H11	C5	H15	108.207	H12	C4	H13	108.283
H14	C5	H15	107.738

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

using model chemistry: B3LYP/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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Number	Element	Mulliken
1	C	-0.584
2	S	0.007
3	C	-0.075
4	C	-0.520
5	C	-0.564
6	H	0.195
7	H	0.184
8	H	0.180
9	H	0.165
10	H	0.167
11	H	0.186
12	H	0.169
13	H	0.156
14	H	0.164
15	H	0.171

	x	y	z	Total
	-0.089	1.241	1.080	1.647
CHELPG
AIM
ESP

	x	y	z
x	12.195	-0.183	-0.143
y	-0.183	9.725	0.440
z	-0.143	0.440	8.523

<r²>	147.056
(<r²>)^1/2	12.127

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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