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	hartrees
Energy at 0K	-556.572726
Energy at 298.15K	-556.583183
Nuclear repulsion energy	240.392046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3151	3039	7.08
2	A	3133	3023	15.22
3	A	3132	3021	20.68
4	A	3130	3019	19.05
5	A	3116	3005	35.02
6	A	3108	2998	13.00
7	A	3046	2938	10.65
8	A	3040	2932	17.78
9	A	3038	2931	47.85
10	A	3032	2924	24.49
11	A	1479	1426	7.56
12	A	1468	1416	6.77
13	A	1456	1405	2.13
14	A	1455	1404	5.46
15	A	1443	1392	6.98
16	A	1430	1379	8.82
17	A	1391	1342	5.81
18	A	1377	1328	9.38
19	A	1327	1280	0.99
20	A	1315	1268	0.93
21	A	1255	1210	27.96
22	A	1170	1129	11.70
23	A	1140	1099	0.62
24	A	1060	1022	3.76
25	A	961	927	4.20
26	A	948	914	1.94
27	A	945	911	2.63
28	A	918	886	1.13
29	A	898	866	0.76
30	A	733	707	0.88
31	A	637	614	2.22
32	A	419	404	0.79
33	A	342	330	0.67
34	A	326	314	0.41
35	A	249	240	0.04
36	A	219	211	0.00
37	A	198	191	0.50
38	A	153	147	0.38
39	A	68	65	1.85

Atom	x (Å)	y (Å)	z (Å)
C1	2.091	0.368	0.292
S2	0.764	-0.714	-0.316
C3	-0.727	0.127	0.365
C4	-0.964	1.496	-0.260
C5	-1.911	-0.813	0.156
H6	3.037	-0.125	0.035
H7	2.072	1.355	-0.188
H8	2.038	0.479	1.383
H9	-0.550	0.242	1.446
H10	-0.113	2.171	-0.103
H11	-1.748	-1.778	0.652
H12	-1.133	1.404	-1.342
H13	-1.849	1.971	0.191
H14	-2.826	-0.362	0.568
H15	-2.080	-1.000	-0.914

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8174	2.8300	3.3035	4.1751	1.0969	1.0973	1.0985	2.8851	2.8744	4.4132	3.7604	4.2553	4.9786	4.5523
S2	1.8174		1.8424	2.8061	2.7177	2.3745	2.4513	2.4359	2.3963	3.0225	2.8942	3.0233	3.7807	3.7130	2.9197
C3	2.8300	1.8424		1.5238	1.5257	3.7872	3.1066	2.9681	1.1012	2.1848	2.1802	2.1704	2.1654	2.1640	2.1760
C4	3.3035	2.8061	1.5238		2.5303	4.3273	3.0403	3.5709	2.1575	1.0975	3.4885	1.0987	1.1010	2.7578	2.8112
C5	4.1751	2.7177	1.5257	2.5303		4.9969	4.5477	4.3325	2.1516	3.4932	1.0976	2.7866	2.7847	1.0994	1.0995
H6	1.0969	2.3745	3.7872	4.3273	4.9969		1.7810	1.7828	3.8715	3.9001	5.0997	4.6507	5.3192	5.8915	5.2771
H7	1.0973	2.4513	3.1066	3.0403	4.5477	1.7810		1.7994	3.2835	2.3336	5.0114	3.4071	3.9874	5.2448	4.8279
H8	1.0985	2.4359	2.9681	3.5709	4.3325	1.7828	1.7994		2.5997	3.1141	4.4680	4.2828	4.3316	5.0032	4.9419
H9	2.8851	2.3963	1.1012	2.1575	2.1516	3.8715	3.2835	2.5997		2.5115	2.4794	3.0760	2.5005	2.5134	3.0746
H10	2.8744	3.0225	2.1848	1.0975	3.4932	3.9001	2.3336	3.1141	2.5115		4.3402	1.7789	1.7725	3.7718	3.8184
H11	4.4132	2.8942	2.1802	3.4885	1.0976	5.0997	5.0114	4.4680	2.4794	4.3402		3.8057	3.7788	1.7813	1.7804
H12	3.7604	3.0233	2.1704	1.0987	2.7866	4.6507	3.4071	4.2828	3.0760	1.7789	3.8057		1.7838	3.1034	2.6190
H13	4.2553	3.7807	2.1654	1.1010	2.7847	5.3192	3.9874	4.3316	2.5005	1.7725	3.7788	1.7838		2.5574	3.1779
H14	4.9786	3.7130	2.1640	2.7578	1.0994	5.8915	5.2448	5.0032	2.5134	3.7718	1.7813	3.1034	2.5574		1.7769
H15	4.5523	2.9197	2.1760	2.8112	1.0995	5.2771	4.8279	4.9419	3.0746	3.8184	1.7804	2.6190	3.1779	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.300	S2	C1	H6	106.495
S2	C1	H7	112.121	S2	C1	H8	110.899
S2	C3	C4	112.600	S2	C3	C5	107.215
S2	C3	H9	106.250	C3	C4	H10	111.887
C3	C4	H12	110.659	C3	C4	H13	110.131
C3	C5	H11	111.386	C3	C5	H14	109.989
C3	C5	H15	110.928	C4	C3	C5	112.141
C4	C3	H9	109.493	C5	C3	H9	108.910
H6	C1	H7	108.517	H6	C1	H8	108.593
H7	C1	H8	110.066	H10	C4	H12	108.196
H10	C4	H13	107.461	H11	C5	H14	108.353
H11	C5	H15	108.254	H12	C4	H13	108.381
H14	C5	H15	107.819

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

using model chemistry: B3PW91/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	0.321
2	S	0.241
3	C	-0.300
4	C	0.719
5	C	0.694
6	H	-0.194
7	H	-0.113
8	H	-0.137
9	H	-0.333
10	H	-0.267
11	H	-0.167
12	H	-0.102
13	H	-0.118
14	H	-0.142
15	H	-0.102

	x	y	z	Total
	-0.289	1.374	0.959	1.700
CHELPG
AIM
ESP

	x	y	z
x	13.051	0.097	0.049
y	0.097	10.821	0.194
z	0.049	0.194	9.460

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/aug-cc-pVDZ

States and conformations

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