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	hartrees
Energy at 0K	-37.618258
Energy at 298.15K	-37.629002
Nuclear repulsion energy	103.601169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3303	3014	18.75
2	A	3293	3005	27.74
3	A	3256	2971	71.39
4	A	3249	2964	37.64
5	A	3233	2950	79.63
6	A	3223	2941	15.59
7	A	3202	2922	7.75
8	A	3177	2899	45.75
9	A	3147	2872	57.11
10	A	3140	2865	35.71
11	A	1644	1500	9.47
12	A	1637	1494	6.38
13	A	1627	1485	1.95
14	A	1626	1483	7.17
15	A	1616	1475	6.81
16	A	1605	1464	12.17
17	A	1565	1428	5.36
18	A	1548	1412	9.20
19	A	1495	1365	4.72
20	A	1471	1342	1.09
21	A	1405	1282	48.84
22	A	1298	1184	16.18
23	A	1233	1126	1.95
24	A	1186	1082	5.89
25	A	1078	983	10.72
26	A	1069	976	2.69
27	A	1052	960	0.25
28	A	1028	938	0.75
29	A	954	870	2.94
30	A	743	678	4.26
31	A	649	592	7.87
32	A	448	409	1.84
33	A	358	327	0.96
34	A	344	314	0.91
35	A	261	238	0.08
36	A	229	209	0.02
37	A	203	185	0.68
38	A	146	133	0.72
39	A	58	53	2.64

Atom	x (Å)	y (Å)	z (Å)
C1	2.323	0.008	0.187
S2	0.846	-0.886	-0.528
C3	-0.598	0.007	0.324
C4	-0.762	1.450	-0.180
C5	-1.862	-0.838	0.087
H6	3.200	-0.529	-0.150
H7	2.369	1.028	-0.169
H8	2.283	-0.012	1.268
H9	-0.357	0.010	1.381
H10	0.131	2.043	-0.012
H11	-1.744	-1.842	0.481
H12	-0.980	1.462	-1.244
H13	-1.584	1.933	0.345
H14	-2.713	-0.374	0.579
H15	-2.085	-0.913	-0.974

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8693	2.9248	3.4255	4.2709	1.0815	1.0811	1.0827	2.9344	2.9979	4.4779	3.8826	4.3590	5.0664	4.6511
S2	1.8693		1.8991	2.8567	2.7765	2.4109	2.4723	2.4614	2.4279	3.0587	2.9391	3.0591	3.8225	3.7620	2.9647
C3	2.9248	1.8991		1.5375	1.5383	3.8646	3.1767	3.0325	1.0848	2.1889	2.1804	2.1728	2.1642	2.1642	2.1773
C4	3.4255	2.8567	1.5375		2.5527	4.4287	3.1597	3.6757	2.1622	1.0854	3.4981	1.0855	1.0887	2.7769	2.8221
C5	4.2709	2.7765	1.5383	2.5527		5.0762	4.6312	4.3885	2.1587	3.5047	1.0845	2.7999	2.7971	1.0877	1.0864
H6	1.0815	2.4109	3.8646	4.4287	5.0762		1.7646	1.7659	3.9095	4.0065	5.1537	4.7575	5.4031	5.9598	5.3627
H7	1.0811	2.4723	3.1767	3.1597	4.6312	1.7646		1.7765	3.2971	2.4628	5.0572	3.5443	4.0883	5.3252	4.9252
H8	1.0827	2.4614	3.0325	3.6757	4.3885	1.7659	1.7765		2.6426	3.2395	4.4929	4.3743	4.4267	5.0569	4.9924
H9	2.9344	2.4279	1.0848	2.1622	2.1587	3.9095	3.2971	2.6426		2.5120	2.4828	3.0638	2.5057	2.5188	3.0636
H10	2.9979	3.0587	2.1889	1.0854	3.5047	4.0065	2.4628	3.2395	2.5120		4.3417	1.7581	1.7555	3.7792	3.8180
H11	4.4779	2.9391	2.1804	3.4981	1.0845	5.1537	5.0572	4.4929	2.4828	4.3417		3.8044	3.7806	1.7616	1.7593
H12	3.8826	3.0591	2.1728	1.0855	2.7999	4.7575	3.5443	4.3743	3.0638	1.7581	3.8044		1.7633	3.1141	2.6336
H13	4.3590	3.8225	2.1642	1.0887	2.7971	5.4031	4.0883	4.4267	2.5057	1.7555	3.7806	1.7633		2.5792	3.1763
H14	5.0664	3.7620	2.1642	2.7769	1.0877	5.9598	5.3252	5.0569	2.5188	3.7792	1.7616	3.1141	2.5792		1.7593
H15	4.6511	2.9647	2.1773	2.8221	1.0864	5.3627	4.9252	4.9924	3.0636	3.8180	1.7593	2.6336	3.1763	1.7593

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.816	S2	C1	H6	106.509
S2	C1	H7	111.011	S2	C1	H8	110.122
S2	C3	C4	112.030	S2	C3	C5	107.287
S2	C3	H9	105.651	C3	C4	H10	111.982
C3	C4	H12	110.680	C3	C4	H13	109.818
C3	C5	H11	111.296	C3	C5	H14	109.818
C3	C5	H15	110.934	C4	C3	C5	112.188
C4	C3	H9	109.887	C5	C3	H9	109.553
H6	C1	H7	109.366	H6	C1	H8	109.371
H7	C1	H8	110.373	H10	C4	H12	108.157
H10	C4	H13	107.694	H11	C5	H14	108.379
H11	C5	H15	108.277	H12	C4	H13	108.392
H14	C5	H15	108.037

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

using model chemistry: HF/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	-0.657
2	S	0.193
3	C	-0.263
4	C	-0.415
5	C	-0.466
6	H	0.184
7	H	0.178
8	H	0.172
9	H	0.155
10	H	0.150
11	H	0.168
12	H	0.158
13	H	0.141
14	H	0.145
15	H	0.156

	x	y	z	Total
	-0.212	1.671	1.460	2.230
CHELPG
AIM
ESP

	x	y	z
x	11.577	-0.212	-0.191
y	-0.212	8.682	0.588
z	-0.191	0.588	7.790

<r²>	149.043
(<r²>)^1/2	12.208

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

using model chemistry: HF/CEP-121G

States and conformations

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