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	hartrees
Energy at 0K	-516.973027
Energy at 298.15K	-516.981210
Nuclear repulsion energy	167.714433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3051	6.48
2	A'	3059	3024	20.39
3	A'	2982	2948	24.17
4	A'	2974	2940	27.99
5	A'	2969	2935	45.91
6	A'	1460	1443	4.05
7	A'	1441	1425	0.06
8	A'	1435	1419	16.19
9	A'	1368	1353	6.47
10	A'	1320	1305	2.24
11	A'	1257	1243	31.34
12	A'	1063	1051	3.11
13	A'	979	968	2.73
14	A'	940	930	7.42
15	A'	712	704	0.93
16	A'	661	654	0.78
17	A'	337	333	1.20
18	A'	189	187	0.67
19	A"	3066	3031	19.92
20	A"	3055	3020	15.90
21	A"	3016	2981	11.95
22	A"	1450	1433	12.01
23	A"	1421	1405	10.27
24	A"	1223	1209	0.01
25	A"	1017	1006	0.13
26	A"	944	934	3.75
27	A"	772	764	4.26
28	A"	244	242	0.08
29	A"	168	166	0.39
30	A"	71	70	0.60

Atom	x (Å)	y (Å)	z (Å)
C1	1.724	-1.343	0.000
H2	1.867	-2.437	0.000
H3	2.227	-0.935	0.892
H4	2.227	-0.935	-0.892
C5	0.233	-1.004	0.000
H6	-0.262	-1.425	-0.894
H7	-0.262	-1.425	0.894
S8	0.000	0.819	0.000
C9	-1.824	0.891	0.000
H10	-2.246	0.416	-0.901
H11	-2.246	0.416	0.901
H12	-2.105	1.955	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1030	1.1025	1.1025	1.5292	2.1794	2.1794	2.7655	4.1930	4.4349	4.4349	5.0537
H2	1.1030		1.7837	1.7837	2.1726	2.5205	2.5205	3.7530	4.9692	5.0854	5.0854	5.9212
H3	1.1025	1.7837		1.7845	2.1858	3.1024	2.5366	2.9722	4.5325	5.0051	4.6727	5.2837
H4	1.1025	1.7837	1.7845		2.1858	2.5366	3.1024	2.9722	4.5325	4.6727	5.0051	5.2837
C5	1.5292	2.1726	2.1858	2.1858		1.1048	1.1048	1.8383	2.7970	2.9957	2.9957	3.7714
H6	2.1794	2.5205	3.1024	2.5366	1.1048		1.7878	2.4295	2.9327	2.7064	3.2476	3.9520
H7	2.1794	2.5205	2.5366	3.1024	1.1048	1.7878		2.4295	2.9327	3.2476	2.7064	3.9520
S8	2.7655	3.7530	2.9722	2.9722	1.8383	2.4295	2.4295		1.8256	2.4535	2.4535	2.3920
C9	4.1930	4.9692	4.5325	4.5325	2.7970	2.9327	2.9327	1.8256		1.1026	1.1026	1.1006
H10	4.4349	5.0854	5.0051	4.6727	2.9957	2.7064	3.2476	2.4535	1.1026		1.8024	1.7891
H11	4.4349	5.0854	4.6727	5.0051	2.9957	3.2476	2.7064	2.4535	1.1026	1.8024		1.7891
H12	5.0537	5.9212	5.2837	5.2837	3.7714	3.9520	3.9520	2.3920	1.1006	1.7891	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.637	C1	C5	H7	110.637
C1	C5	S8	110.079	H2	C1	H3	107.946
H2	C1	H4	107.946	H2	C1	C5	110.206
H3	C1	H4	108.056	H3	C1	C5	111.278
H4	C1	C5	111.278	C5	S8	C9	99.524
H6	C5	H7	108.022	H6	C5	S8	108.701
H7	C5	S8	108.701	S8	C9	H10	111.434
S8	C9	H11	111.434	S8	C9	H12	107.031
H10	C9	H11	109.646	H10	C9	H12	108.591
H11	C9	H12	108.591

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)

using model chemistry: PBEPBE/6-31+G**

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	-0.680
2	H	0.177
3	H	0.187
4	H	0.187
5	C	-0.284
6	H	0.193
7	H	0.193
8	S	0.051
9	C	-0.617
10	H	0.196
11	H	0.196
12	H	0.201

	x	y	z	Total
	-1.051	-1.381	0.000	1.736
CHELPG
AIM
ESP

	x	y	z
x	9.650	-1.189	0.000
y	-1.189	8.995	0.000
z	0.000	0.000	7.322

<r²>	140.495
(<r²>)^1/2	11.853

All results from a given calculation for CH3SCH2CH3 (Ethane, (methylthio)-)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃SCH₂CH₃ (Ethane, (methylthio)-)