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	hartrees
Energy at 0K	-556.629840
Energy at 298.15K	-556.640357
Nuclear repulsion energy	240.781906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3175	3043	4.73
2	A	3159	3027	14.30
3	A	3157	3026	12.78
4	A	3154	3022	20.81
5	A	3142	3011	27.73
6	A	3135	3004	13.92
7	A	3061	2933	14.06
8	A	3060	2932	11.74
9	A	3058	2931	46.60
10	A	3052	2925	23.58
11	A	1484	1422	6.55
12	A	1474	1412	6.91
13	A	1464	1403	7.31
14	A	1461	1400	3.67
15	A	1456	1395	5.24
16	A	1442	1382	8.95
17	A	1401	1342	4.20
18	A	1389	1331	7.74
19	A	1340	1284	1.58
20	A	1329	1274	1.22
21	A	1264	1211	30.70
22	A	1180	1130	12.13
23	A	1151	1103	0.89
24	A	1071	1026	4.04
25	A	970	929	4.80
26	A	958	918	3.12
27	A	954	914	3.77
28	A	928	889	1.24
29	A	910	872	0.93
30	A	746	715	1.12
31	A	648	621	2.19
32	A	422	405	0.83
33	A	345	331	0.90
34	A	327	313	0.36
35	A	258	247	0.09
36	A	229	219	0.00
37	A	201	192	0.49
38	A	159	152	0.56
39	A	66	64	1.54

Atom	x (Å)	y (Å)	z (Å)
C1	2.086	0.364	0.306
S2	0.766	-0.699	-0.330
C3	-0.722	0.125	0.364
C4	-0.981	1.488	-0.262
C5	-1.897	-0.824	0.169
H6	3.033	-0.107	0.014
H7	2.051	1.373	-0.127
H8	2.049	0.428	1.403
H9	-0.533	0.245	1.445
H10	-0.136	2.176	-0.118
H11	-1.720	-1.789	0.663
H12	-1.160	1.390	-1.343
H13	-1.868	1.955	0.194
H14	-2.814	-0.383	0.588
H15	-2.074	-1.014	-0.901

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8104	2.8180	3.3148	4.1579	1.0978	1.0986	1.0995	2.8582	2.8979	4.3866	3.7819	4.2635	4.9638	4.5455
S2	1.8104		1.8372	2.7998	2.7117	2.3685	2.4472	2.4333	2.3936	3.0207	2.8897	3.0164	3.7764	3.7088	2.9141
C3	2.8180	1.8372		1.5216	1.5229	3.7783	3.0799	2.9744	1.1031	2.1862	2.1793	2.1693	2.1662	2.1643	2.1743
C4	3.3148	2.7998	1.5216		2.5233	4.3279	3.0368	3.6160	2.1581	1.0988	3.4839	1.1000	1.1019	2.7534	2.8037
C5	4.1579	2.7117	1.5229	2.5233		4.9839	4.5274	4.3193	2.1512	3.4897	1.0985	2.7802	2.7794	1.1003	1.1008
H6	1.0978	2.3685	3.7783	4.3279	4.9839		1.7823	1.7844	3.8587	3.9081	5.0830	4.6542	5.3207	5.8812	5.2675
H7	1.0986	2.4472	3.0799	3.0368	4.5274	1.7823		1.7987	3.2282	2.3296	4.9840	3.4331	3.9751	5.2210	4.8286
H8	1.0995	2.4333	2.9744	3.6160	4.3193	1.7844	1.7987		2.5890	3.1851	4.4344	4.3315	4.3750	4.9966	4.9384
H9	2.8582	2.3936	1.1031	2.1581	2.1512	3.8587	3.2282	2.5890		2.5155	2.4810	3.0780	2.5044	2.5155	3.0756
H10	2.8979	3.0207	2.1862	1.0988	3.4897	3.9081	2.3296	3.1851	2.5155		4.3400	1.7791	1.7737	3.7701	3.8134
H11	4.3866	2.8897	2.1793	3.4839	1.0985	5.0830	4.9840	4.4344	2.4810	4.3400		3.8002	3.7765	1.7830	1.7806
H12	3.7819	3.0164	2.1693	1.1000	2.7802	4.6542	3.4331	4.3315	3.0780	1.7791	3.8002		1.7844	3.0996	2.6096
H13	4.2635	3.7764	2.1662	1.1019	2.7794	5.3207	3.9751	4.3750	2.5044	1.7737	3.7765	1.7844		2.5528	3.1711
H14	4.9638	3.7088	2.1643	2.7534	1.1003	5.8812	5.2210	4.9966	2.5155	3.7701	1.7830	3.0996	2.5528		1.7776
H15	4.5455	2.9141	2.1743	2.8037	1.1008	5.2675	4.8286	4.9384	3.0756	3.8134	1.7806	2.6096	3.1711	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.165	S2	C1	H6	106.468
S2	C1	H7	112.215	S2	C1	H8	111.115
S2	C3	C4	112.592	S2	C3	C5	107.239
S2	C3	H9	106.293	C3	C4	H10	112.072
C3	C4	H12	110.648	C3	C4	H13	110.291
C3	C5	H11	111.450	C3	C5	H14	110.148
C3	C5	H15	110.908	C4	C3	C5	111.951
C4	C3	H9	109.586	C5	C3	H9	108.960
H6	C1	H7	108.472	H6	C1	H8	108.595
H7	C1	H8	109.826	H10	C4	H12	108.021
H10	C4	H13	107.400	H11	C5	H14	108.372
H11	C5	H15	108.120	H12	C4	H13	108.266
H14	C5	H15	107.721

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

using model chemistry: mPW1PW91/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	-0.182
2	S	-0.060
3	C	-0.281
4	C	-0.020
5	C	-0.032
6	H	0.080
7	H	0.077
8	H	0.073
9	H	0.058
10	H	0.041
11	H	0.053
12	H	0.051
13	H	0.043
14	H	0.046
15	H	0.054

	x	y	z	Total
	-0.243	1.258	0.913	1.573
CHELPG
AIM
ESP

	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>	183.071
(<r²>)^1/2	13.530

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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