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	hartrees
Energy at 0K	-515.626105
Energy at 298.15K	-515.634304
Nuclear repulsion energy	170.552952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3093	3043	1.91
2	A'	3075	3026	9.11
3	A'	2986	2938	13.82
4	A'	2970	2923	14.71
5	A'	2961	2914	30.84
6	A'	1429	1406	3.42
7	A'	1409	1386	0.00
8	A'	1402	1380	15.06
9	A'	1336	1315	8.13
10	A'	1276	1256	0.38
11	A'	1225	1206	22.62
12	A'	1079	1061	2.74
13	A'	989	973	1.56
14	A'	917	903	8.65
15	A'	756	744	1.15
16	A'	697	686	0.43
17	A'	339	334	0.89
18	A'	182	179	0.89
19	A"	3073	3024	9.15
20	A"	3055	3006	7.14
21	A"	3010	2962	9.89
22	A"	1415	1392	10.87
23	A"	1387	1365	8.92
24	A"	1203	1184	0.09
25	A"	996	980	0.06
26	A"	924	909	4.74
27	A"	760	747	5.02
28	A"	238	234	0.23
29	A"	173	170	0.20
30	A"	78	77	0.61

Atom	x (Å)	y (Å)	z (Å)
C1	1.697	-1.300	0.000
H2	1.863	-2.389	0.000
H3	2.194	-0.880	0.890
H4	2.194	-0.880	-0.890
C5	0.225	-0.978	0.000
H6	-0.276	-1.398	-0.891
H7	-0.276	-1.398	0.891
S8	0.000	0.806	0.000
C9	-1.788	0.848	0.000
H10	-2.200	0.362	-0.900
H11	-2.200	0.362	0.900
H12	-2.098	1.904	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1016	1.1024	1.1024	1.5066	2.1668	2.1668	2.7045	4.0941	4.3307	4.3307	4.9667
H2	1.1016		1.7833	1.7833	2.1618	2.5198	2.5198	3.6984	4.8797	4.9881	4.9881	5.8412
H3	1.1024	1.7833		1.7797	2.1626	3.0885	2.5231	2.9059	4.4310	4.9037	4.5654	5.1923
H4	1.1024	1.7833	1.7797		2.1626	2.5231	3.0885	2.9059	4.4310	4.5654	4.9037	5.1923
C5	1.5066	2.1618	2.1626	2.1626		1.1054	1.1054	1.7981	2.7183	2.9128	2.9128	3.7018
H6	2.1668	2.5198	3.0885	2.5231	1.1054		1.7828	2.3935	2.8512	2.6075	3.1636	3.8756
H7	2.1668	2.5198	2.5231	3.0885	1.1054	1.7828		2.3935	2.8512	3.1636	2.6075	3.8756
S8	2.7045	3.6984	2.9059	2.9059	1.7981	2.3935	2.3935		1.7890	2.4181	2.4181	2.3682
C9	4.0941	4.8797	4.4310	4.4310	2.7183	2.8512	2.8512	1.7890		1.1028	1.1028	1.1002
H10	4.3307	4.9881	4.9037	4.5654	2.9128	2.6075	3.1636	2.4181	1.1028		1.8000	1.7886
H11	4.3307	4.9881	4.5654	4.9037	2.9128	3.1636	2.6075	2.4181	1.1028	1.8000		1.7886
H12	4.9667	5.8412	5.1923	5.1923	3.7018	3.8756	3.8756	2.3682	1.1002	1.7886	1.7886

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	111.177	C1	C5	H7	111.177
C1	C5	S8	109.529	H2	C1	H3	108.011
H2	C1	H4	108.011	H2	C1	C5	111.003
H3	C1	H4	107.637	H3	C1	C5	111.018
H4	C1	C5	111.018	C5	S8	C9	98.541
H6	C5	H7	107.500	H6	C5	S8	108.689
H7	C5	S8	108.689	S8	C9	H10	111.259
S8	C9	H11	111.259	S8	C9	H12	107.714
H10	C9	H11	109.391	H10	C9	H12	108.564
H11	C9	H12	108.564

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

using model chemistry: LSDA/6-31G(2df,p)

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	-0.488
2	H	0.154
3	H	0.169
4	H	0.169
5	C	-0.212
6	H	0.150
7	H	0.150
8	S	-0.145
9	C	-0.466
10	H	0.169
11	H	0.169
12	H	0.183

	x	y	z	Total
	-1.019	-1.332	0.000	1.677
CHELPG
AIM
ESP

	x	y	z
x	8.899	-1.220	0.000
y	-1.220	8.282	0.000
z	0.000	0.000	6.443

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G(2df,p)

States and conformations

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