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	hartrees
Energy at 0K	-556.321360
Energy at 298.15K	-556.312778
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3026	8.97
2	A	3135	3010	12.70
3	A	3131	3007	30.02
4	A	3128	3003	27.76
5	A	3114	2990	39.63
6	A	3106	2983	13.52
7	A	3057	2936	24.98
8	A	3050	2929	29.35
9	A	3046	2925	20.17
10	A	3041	2921	22.38
11	A	1538	1477	6.20
12	A	1529	1469	4.77
13	A	1519	1459	7.98
14	A	1518	1457	3.81
15	A	1512	1452	4.52
16	A	1498	1439	8.32
17	A	1447	1390	3.10
18	A	1430	1373	4.54
19	A	1389	1334	4.36
20	A	1364	1310	2.03
21	A	1298	1246	36.10
22	A	1196	1148	11.76
23	A	1142	1097	1.18
24	A	1092	1049	3.79
25	A	992	952	8.65
26	A	984	945	4.83
27	A	970	932	0.48
28	A	946	908	1.37
29	A	892	857	0.92
30	A	720	691	0.95
31	A	631	606	2.50
32	A	424	407	1.04
33	A	345	331	0.81
34	A	328	315	0.44
35	A	255	245	0.06
36	A	230	221	0.00
37	A	204	196	0.49
38	A	160	153	0.44
39	A	69	66	1.90

Atom	x (Å)	y (Å)	z (Å)
C1	2.105	0.373	0.296
S2	0.771	-0.713	-0.320
C3	-0.729	0.126	0.367
C4	-0.983	1.498	-0.262
C5	-1.915	-0.822	0.161
H6	3.049	-0.097	0.010
H7	2.064	1.370	-0.151
H8	2.073	0.457	1.387
H9	-0.554	0.246	1.444
H10	-0.140	2.181	-0.115
H11	-1.750	-1.784	0.655
H12	-1.160	1.405	-1.339
H13	-1.868	1.964	0.192
H14	-2.828	-0.375	0.574
H15	-2.088	-1.009	-0.905

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8271	2.8457	3.3335	4.1960	1.0933	1.0937	1.0948	2.8982	2.9108	4.4314	3.7943	4.2802	4.9966	4.5750
S2	1.8271		1.8517	2.8233	2.7317	2.3827	2.4580	2.4457	2.4058	3.0406	2.9076	3.0417	3.7936	3.7239	2.9331
C3	2.8457	1.8517		1.5307	1.5321	3.8019	3.1017	3.0010	1.0977	2.1910	2.1848	2.1752	2.1686	2.1674	2.1800
C4	3.3335	2.8233	1.5307		2.5360	4.3450	3.0520	3.6259	2.1596	1.0948	3.4935	1.0955	1.0980	2.7592	2.8145
C5	4.1960	2.7317	1.5321	2.5360		5.0194	4.5542	4.3644	2.1538	3.4991	1.0945	2.7893	2.7861	1.0965	1.0964
H6	1.0933	2.3827	3.8019	4.3450	5.0194		1.7751	1.7767	3.8927	3.9208	5.1272	4.6683	5.3345	5.9105	5.2969
H7	1.0937	2.4580	3.1017	3.0520	4.5542	1.7751		1.7889	3.2650	2.3483	5.0146	3.4364	3.9911	5.2445	4.8448
H8	1.0948	2.4457	3.0010	3.6259	4.3644	1.7767	1.7889		2.6361	3.1817	4.4915	4.3344	4.3852	5.0373	4.9719
H9	2.8982	2.4058	1.0977	2.1596	2.1538	3.8927	3.2650	2.6361		2.5186	2.4845	3.0752	2.4988	2.5127	3.0734
H10	2.9108	3.0406	2.1910	1.0948	3.4991	3.9208	2.3483	3.1817	2.5186		4.3479	1.7729	1.7684	3.7727	3.8204
H11	4.4314	2.9076	2.1848	3.4935	1.0945	5.1272	5.0146	4.4915	2.4845	4.3479		3.8073	3.7783	1.7760	1.7747
H12	3.7943	3.0417	2.1752	1.0955	2.7893	4.6683	3.4364	4.3344	3.0752	1.7729	3.8073		1.7775	3.1004	2.6224
H13	4.2802	3.7936	2.1686	1.0980	2.7861	5.3345	3.9911	4.3852	2.4988	1.7684	3.7783	1.7775		2.5571	3.1767
H14	4.9966	3.7239	2.1674	2.7592	1.0965	5.9105	5.2445	5.0373	2.5127	3.7727	1.7760	3.1004	2.5571		1.7714
H15	4.5750	2.9331	2.1800	2.8145	1.0964	5.2969	4.8448	4.9719	3.0734	3.8204	1.7747	2.6224	3.1767	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.268	S2	C1	H6	106.651
S2	C1	H7	112.163	S2	C1	H8	111.151
S2	C3	C4	112.747	S2	C3	C5	107.352
S2	C3	H9	106.491	C3	C4	H10	112.051
C3	C4	H12	110.726	C3	C4	H13	110.112
C3	C5	H11	111.485	C3	C5	H14	109.977
C3	C5	H15	110.984	C4	C3	C5	111.784
C4	C3	H9	109.408	C5	C3	H9	108.854
H6	C1	H7	108.518	H6	C1	H8	108.571
H7	C1	H8	109.649	H10	C4	H12	108.055
H10	C4	H13	107.506	H11	C5	H14	108.321
H11	C5	H15	108.202	H12	C4	H13	108.252
H14	C5	H15	107.751

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

using model chemistry: G3B3

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	CHELPG	ESP
1	C	-0.588	-0.095	-0.272
2	S	0.079	-0.326	-0.277
3	C	-0.218	0.256	0.221
4	C	-0.434	-0.202	-0.336
5	C	-0.451	-0.189	-0.411
6	H	0.183	0.117	0.163
7	H	0.177	0.050	0.104
8	H	0.173	0.046	0.093
9	H	0.156	0.018	0.069
10	H	0.148	0.070	0.103
11	H	0.163	0.042	0.105
12	H	0.159	0.042	0.095
13	H	0.144	0.042	0.085
14	H	0.149	0.044	0.111
15	H	0.160	0.084	0.146

	x	y	z	Total
	-0.272	1.394	0.965	1.717
CHELPG	-0.205	1.367	0.944	1.674
AIM
ESP	-0.241	1.411	0.976	1.732

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	185.181
(<r²>)^1/2	13.608

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

using model chemistry: G3B3

States and conformations

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