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	hartrees
Energy at 0K	-511.513201
Energy at 298.15K	-511.521398
Nuclear repulsion energy	167.433158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3476	3102	1.43
2	A'	3468	3095	1.20
3	A'	3311	2954	3.15
4	A'	3298	2943	5.43
5	A'	3278	2926	5.34
6	A'	1696	1514	1.41
7	A'	1692	1510	4.83
8	A'	1677	1497	4.00
9	A'	1577	1408	0.18
10	A'	1548	1381	4.41
11	A'	1440	1285	28.28
12	A'	1176	1050	0.66
13	A'	1088	971	0.50
14	A'	1067	952	8.26
15	A'	848	757	0.24
16	A'	795	709	0.27
17	A'	367	328	0.86
18	A'	222	198	0.12
19	A"	3480	3105	2.77
20	A"	3435	3065	6.13
21	A"	3403	3037	8.46
22	A"	1686	1505	3.17
23	A"	1675	1495	4.57
24	A"	1378	1229	0.09
25	A"	1141	1018	0.56
26	A"	1065	950	1.45
27	A"	852	760	3.26
28	A"	226	201	0.12
29	A"	174	155	0.18
30	A"	73	66	0.17

Atom	x (Å)	y (Å)	z (Å)
C1	1.738	-1.342	0.000
H2	1.868	-2.436	0.000
H3	2.238	-0.935	0.892
H4	2.238	-0.935	-0.892
C5	0.225	-0.981	0.000
H6	-0.257	-1.427	-0.890
H7	-0.257	-1.427	0.890
S8	0.000	0.842	0.000
C9	-1.825	0.842	0.000
H10	-2.240	0.344	-0.892
H11	-2.240	0.344	0.892
H12	-2.171	1.886	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1012	1.1009	1.1009	1.5556	2.1859	2.1859	2.7911	4.1785	4.4119	4.4119	5.0690
H2	1.1012		1.7846	1.7846	2.1951	2.5150	2.5150	3.7727	4.9374	5.0402	5.0402	5.9150
H3	1.1009	1.7846		1.7844	2.2025	3.1052	2.5432	2.9935	4.5230	4.9875	4.6573	5.3091
H4	1.1009	1.7846	1.7844		2.2025	2.5432	3.1052	2.9935	4.5230	4.6573	4.9875	5.3091
C5	1.5556	2.1951	2.2025	2.2025		1.1059	1.1059	1.8364	2.7423	2.9373	2.9373	3.7355
H6	2.1859	2.5150	3.1052	2.5432	1.1059		1.7792	2.4510	2.8976	2.6591	3.2010	3.9281
H7	2.1859	2.5150	2.5432	3.1052	1.1059	1.7792		2.4510	2.8976	3.2010	2.6591	3.9281
S8	2.7911	3.7727	2.9935	2.9935	1.8364	2.4510	2.4510		1.8250	2.4625	2.4625	2.4086
C9	4.1785	4.9374	4.5230	4.5230	2.7423	2.8976	2.8976	1.8250		1.1029	1.1029	1.1002
H10	4.4119	5.0402	4.9875	4.6573	2.9373	2.6591	3.2010	2.4625	1.1029		1.7849	1.7829
H11	4.4119	5.0402	4.6573	4.9875	2.9373	3.2010	2.6591	2.4625	1.1029	1.7849		1.7829
H12	5.0690	5.9150	5.3091	5.3091	3.7355	3.9281	3.9281	2.4086	1.1002	1.7829	1.7829

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	109.261	C1	C5	H7	109.261
C1	C5	S8	110.465	H2	C1	H3	108.268
H2	C1	H4	108.268	H2	C1	C5	110.249
H3	C1	H4	108.268	H3	C1	C5	110.848
H4	C1	C5	110.848	C5	S8	C9	97.005
H6	C5	H7	107.101	H6	C5	S8	110.340
H7	C5	S8	110.340	S8	C9	H10	112.141
S8	C9	H11	112.141	S8	C9	H12	108.290
H10	C9	H11	108.027	H10	C9	H12	108.044
H11	C9	H12	108.044

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

using model chemistry: B3LYP/STO-3G

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	-0.220
2	H	0.075
3	H	0.075
4	H	0.075
5	C	-0.211
6	H	0.069
7	H	0.069
8	S	0.147
9	C	-0.307
10	H	0.073
11	H	0.073
12	H	0.080

	x	y	z	Total
	-0.474	-0.654	0.000	0.807
CHELPG
AIM
ESP

	x	y	z
x	4.363	-0.832	0.000
y	-0.832	4.050	0.000
z	0.000	0.000	2.492

<r²>	138.462
(<r²>)^1/2	11.767

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

using model chemistry: B3LYP/STO-3G

States and conformations

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