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	hartrees
Energy at 0K	-556.215042
Energy at 298.15K	-556.225423
HF Energy	-556.215042
Nuclear repulsion energy	239.272568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3089	3038	6.72
2	A	3073	3023	19.32
3	A	3070	3020	21.23
4	A	3066	3016	16.38
5	A	3057	3007	29.69
6	A	3049	2998	16.22
7	A	2986	2937	11.52
8	A	2985	2936	40.44
9	A	2977	2928	24.14
10	A	2972	2923	20.16
11	A	1490	1465	8.04
12	A	1481	1457	4.91
13	A	1470	1446	10.58
14	A	1469	1445	3.52
15	A	1461	1437	4.97
16	A	1448	1424	9.71
17	A	1394	1371	4.92
18	A	1377	1354	6.98
19	A	1339	1317	3.41
20	A	1316	1294	1.79
21	A	1248	1227	33.29
22	A	1158	1139	13.01
23	A	1119	1100	1.08
24	A	1056	1038	4.32
25	A	962	946	9.94
26	A	953	937	5.80
27	A	942	926	1.30
28	A	915	900	1.80
29	A	880	865	0.86
30	A	712	701	0.82
31	A	620	609	2.13
32	A	412	405	1.01
33	A	337	331	0.95
34	A	320	315	0.42
35	A	255	251	0.07
36	A	232	228	0.01
37	A	202	199	0.55
38	A	156	154	0.55
39	A	68	67	1.84

Atom	x (Å)	y (Å)	z (Å)
C1	2.099	0.373	0.289
S2	0.768	-0.721	-0.314
C3	-0.729	0.129	0.371
C4	-0.970	1.502	-0.262
C5	-1.918	-0.816	0.155
H6	3.051	-0.103	0.006
H7	2.060	1.374	-0.172
H8	2.071	0.470	1.388
H9	-0.555	0.246	1.457
H10	-0.117	2.184	-0.110
H11	-1.755	-1.789	0.647
H12	-1.142	1.405	-1.348
H13	-1.860	1.979	0.189
H14	-2.837	-0.366	0.570
H15	-2.087	-0.996	-0.921

	C1	S2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.8257	2.8400	3.3162	4.1910	1.1014	1.1023	1.1033	2.9024	2.8896	4.4337	3.7745	4.2735	4.9991	4.5671
S2	1.8257		1.8523	2.8220	2.7277	2.3866	2.4651	2.4520	2.4129	3.0437	2.9032	3.0387	3.8008	3.7285	2.9310
C3	2.8400	1.8523		1.5314	1.5331	3.8046	3.1022	2.9985	1.1069	2.1983	2.1923	2.1800	2.1760	2.1743	2.1853
C4	3.3162	2.8220	1.5314		2.5387	4.3376	3.0338	3.6102	2.1695	1.1029	3.5035	1.1034	1.1059	2.7694	2.8146
C5	4.1910	2.7277	1.5331	2.5387		5.0215	4.5520	4.3679	2.1634	3.5091	1.1024	2.7915	2.7952	1.1042	1.1043
H6	1.1014	2.3866	3.8046	4.3376	5.0215		1.7872	1.7888	3.9026	3.9088	5.1333	4.6564	5.3371	5.9207	5.2960
H7	1.1023	2.4651	3.1022	3.0338	4.5520	1.7872		1.8027	3.2806	2.3235	5.0227	3.4108	3.9828	5.2495	4.8342
H8	1.1033	2.4520	2.9985	3.6102	4.3679	1.7888	1.8027		2.6360	3.1573	4.5045	4.3217	4.3778	5.0453	4.9762
H9	2.9024	2.4129	1.1069	2.1695	2.1634	3.9026	3.2806	2.6360		2.5310	2.4982	3.0913	2.5128	2.5243	3.0897
H10	2.8896	3.0437	2.1983	1.1029	3.5091	3.9088	2.3235	3.1573	2.5310		4.3641	1.7858	1.7808	3.7906	3.8278
H11	4.4337	2.9032	2.1923	3.5035	1.1024	5.1333	5.0227	4.5045	2.4982	4.3641		3.8151	3.7969	1.7891	1.7878
H12	3.7745	3.0387	2.1800	1.1034	2.7915	4.6564	3.4108	4.3217	3.0913	1.7858	3.8151		1.7908	3.1126	2.6152
H13	4.2735	3.8008	2.1760	1.1059	2.7952	5.3371	3.9828	4.3778	2.5128	1.7808	3.7969	1.7908		2.5687	3.1832
H14	4.9991	3.7285	2.1743	2.7694	1.1042	5.9207	5.2495	5.0453	2.5243	3.7906	1.7891	3.1126	2.5687		1.7839
H15	4.5671	2.9310	2.1853	2.8146	1.1043	5.2960	4.8342	4.9762	3.0897	3.8278	1.7878	2.6152	3.1832	1.7839

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	S2	C3	101.092	S2	C1	H6	106.616
S2	C1	H7	112.318	S2	C1	H8	111.276
S2	C3	C4	112.682	S2	C3	C5	106.981
S2	C3	H9	106.517	C3	C4	H10	112.108
C3	C4	H12	110.609	C3	C4	H13	110.146
C3	C5	H11	111.532	C3	C5	H14	110.002
C3	C5	H15	110.861	C4	C3	C5	111.874
C4	C3	H9	109.581	C5	C3	H9	108.997
H6	C1	H7	108.386	H6	C1	H8	108.459
H7	C1	H8	109.632	H10	C4	H12	108.078
H10	C4	H13	107.461	H11	C5	H14	108.350
H11	C5	H15	108.223	H12	C4	H13	108.303
H14	C5	H15	107.755

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.635
2	S	0.092
3	C	-0.252
4	C	-0.472
5	C	-0.489
6	H	0.198
7	H	0.191
8	H	0.187
9	H	0.172
10	H	0.162
11	H	0.178
12	H	0.173
13	H	0.159
14	H	0.163
15	H	0.174

	x	y	z	Total
	-0.274	1.403	0.948	1.715
CHELPG
AIM
ESP

	x	y	z
x	11.145	-0.026	-0.058
y	-0.026	8.757	0.296
z	-0.058	0.296	7.513

<r²>	185.002
(<r²>)^1/2	13.602

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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