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	hartrees
Energy at 0K	-514.611484
Energy at 298.15K	-514.619489
Nuclear repulsion energy	163.049699

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3099	3082	6.61
2	A'	3037	3021	23.78
3	A'	3002	2986	11.24
4	A'	2999	2983	25.90
5	A'	2979	2963	21.54
6	A'	1534	1525	3.50
7	A'	1507	1499	5.61
8	A'	1500	1492	9.47
9	A'	1426	1418	5.88
10	A'	1347	1339	3.64
11	A'	1273	1266	41.34
12	A'	1069	1063	2.82
13	A'	961	956	14.17
14	A'	948	943	1.23
15	A'	615	611	3.58
16	A'	592	588	2.14
17	A'	321	320	1.80
18	A'	175	174	0.81
19	A"	3085	3068	13.23
20	A"	3069	3052	39.74
21	A"	3041	3024	0.54
22	A"	1525	1516	8.25
23	A"	1501	1493	9.95
24	A"	1269	1262	0.32
25	A"	1028	1022	0.02
26	A"	946	941	6.62
27	A"	788	783	5.80
28	A"	232	231	0.08
29	A"	144	143	0.27
30	A"	54	54	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.785	-1.346	0.000
H2	1.961	-2.435	0.000
H3	2.262	-0.915	0.895
H4	2.262	-0.915	-0.895
C5	0.268	-1.060	0.000
H6	-0.219	-1.462	-0.901
H7	-0.219	-1.462	0.901
S8	0.000	0.855	0.000
C9	-1.925	0.875	0.000
H10	-2.299	0.379	-0.906
H11	-2.299	0.379	0.906
H12	-2.214	1.934	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1036	1.1016	1.1016	1.5444	2.2007	2.2007	2.8341	4.3242	4.5250	4.5250	5.1718
H2	1.1036		1.7894	1.7894	2.1817	2.5522	2.5522	3.8308	5.1049	5.1854	5.1854	6.0431
H3	1.1016	1.7894		1.7897	2.1909	3.1113	2.5409	3.0089	4.6410	5.0716	4.7411	5.3806
H4	1.1016	1.7894	1.7897		2.1909	2.5409	3.1113	3.0089	4.6410	4.7411	5.0716	5.3806
C5	1.5444	2.1817	2.1909	2.1909		1.0998	1.0998	1.9340	2.9243	3.0786	3.0786	3.8884
H6	2.2007	2.5522	3.1113	2.5409	1.0998		1.8014	2.4956	3.0299	2.7771	3.3131	4.0396
H7	2.2007	2.5522	2.5409	3.1113	1.0998	1.8014		2.4956	3.0299	3.3131	2.7771	4.0396
S8	2.8341	3.8308	3.0089	3.0089	1.9340	2.4956	2.4956		1.9253	2.5166	2.5166	2.4624
C9	4.3242	5.1049	4.6410	4.6410	2.9243	3.0299	3.0299	1.9253		1.0984	1.0984	1.0977
H10	4.5250	5.1854	5.0716	4.7411	3.0786	2.7771	3.3131	2.5166	1.0984		1.8121	1.8018
H11	4.5250	5.1854	4.7411	5.0716	3.0786	3.3131	2.7771	2.5166	1.0984	1.8121		1.8018
H12	5.1718	6.0431	5.3806	5.3806	3.8884	4.0396	4.0396	2.4624	1.0977	1.8018	1.8018

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.558	C1	C5	H7	111.558
C1	C5	S8	108.616	H2	C1	H3	108.473
H2	C1	H4	108.473	H2	C1	C5	109.834
H3	C1	H4	108.647	H3	C1	C5	110.676
H4	C1	C5	110.676	C5	S8	C9	98.528
H6	C5	H7	109.958	H6	C5	S8	107.485
H7	C5	S8	107.485	S8	C9	H10	109.613
S8	C9	H11	109.613	S8	C9	H12	105.812
H10	C9	H11	111.147	H10	C9	H12	110.257
H11	C9	H12	110.257

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

using model chemistry: BLYP/3-21G

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	-0.527
2	H	0.187
3	H	0.197
4	H	0.197
5	C	-0.555
6	H	0.206
7	H	0.206
8	S	0.195
9	C	-0.741
10	H	0.208
11	H	0.208
12	H	0.218

	x	y	z	Total
	-1.020	-1.553	0.000	1.858
CHELPG
AIM
ESP

<r²>	146.998
(<r²>)^1/2	12.124

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

using model chemistry: BLYP/3-21G

States and conformations

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