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	hartrees
Energy at 0K	-514.720202
Energy at 298.15K	-514.728360
Nuclear repulsion energy	166.068156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3060	3040	8.86
2	A'	3041	3021	23.49
3	A'	2981	2962	19.44
4	A'	2972	2953	10.81
5	A'	2971	2952	46.19
6	A'	1535	1525	3.22
7	A'	1515	1505	6.51
8	A'	1506	1496	11.23
9	A'	1425	1416	5.13
10	A'	1375	1366	1.99
11	A'	1292	1284	29.11
12	A'	1077	1070	3.37
13	A'	976	970	13.21
14	A'	939	933	0.57
15	A'	662	658	1.00
16	A'	628	624	1.06
17	A'	337	335	1.24
18	A'	188	187	0.66
19	A"	3052	3033	28.93
20	A"	3039	3020	21.43
21	A"	3011	2991	9.59
22	A"	1526	1516	8.69
23	A"	1503	1493	9.21
24	A"	1272	1264	0.24
25	A"	1049	1042	0.09
26	A"	974	968	7.04
27	A"	798	793	5.80
28	A"	233	232	0.12
29	A"	165	164	0.32
30	A"	69	69	0.63

Atom	x (Å)	y (Å)	z (Å)
C1	1.751	-1.350	0.000
H2	1.897	-2.443	0.000
H3	2.239	-0.931	0.895
H4	2.239	-0.931	-0.895
C5	0.233	-1.020	0.000
H6	-0.251	-1.441	-0.897
H7	-0.251	-1.441	0.897
S8	0.000	0.827	0.000
C9	-1.853	0.896	0.000
H10	-2.264	0.416	-0.902
H11	-2.264	0.416	0.902
H12	-2.133	1.961	0.000

	C1	H2	H3	H4	C5	H6	H7	S8	C9	H10	H11	H12
C1		1.1028	1.1018	1.1018	1.5533	2.1959	2.1959	2.7940	4.2468	4.4780	4.4780	5.1038
H2	1.1028		1.7896	1.7896	2.1888	2.5339	2.5339	3.7805	5.0210	5.1281	5.1281	5.9694
H3	1.1018	1.7896		1.7897	2.1983	3.1100	2.5421	2.9847	4.5703	5.0322	4.7005	5.3184
H4	1.1018	1.7896	1.7897		2.1983	2.5421	3.1100	2.9847	4.5703	4.7005	5.0322	5.3184
C5	1.5533	2.1888	2.1983	2.1983		1.1028	1.1028	1.8624	2.8330	3.0186	3.0186	3.8063
H6	2.1959	2.5339	3.1100	2.5421	1.1028		1.7934	2.4524	2.9723	2.7386	3.2763	3.9901
H7	2.1959	2.5339	2.5421	3.1100	1.1028	1.7934		2.4524	2.9723	3.2763	2.7386	3.9901
S8	2.7940	3.7805	2.9847	2.9847	1.8624	2.4524	2.4524		1.8542	2.4716	2.4716	2.4157
C9	4.2468	5.0210	4.5703	4.5703	2.8330	2.9723	2.9723	1.8542		1.1015	1.1015	1.1006
H10	4.4780	5.1281	5.0322	4.7005	3.0186	2.7386	3.2763	2.4716	1.1015		1.8034	1.7937
H11	4.4780	5.1281	4.7005	5.0322	3.0186	3.2763	2.7386	2.4716	1.1015	1.8034		1.7937
H12	5.1038	5.9694	5.3184	5.3184	3.8063	3.9901	3.9901	2.4157	1.1006	1.7937	1.7937

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C5	H6	110.388	C1	C5	H7	110.388
C1	C5	S8	109.441	H2	C1	H3	108.536
H2	C1	H4	108.536	H2	C1	C5	109.829
H3	C1	H4	108.618	H3	C1	C5	110.631
H4	C1	C5	110.631	C5	S8	C9	99.329
H6	C5	H7	108.809	H6	C5	S8	108.890
H7	C5	S8	108.890	S8	C9	H10	110.905
S8	C9	H11	110.905	S8	C9	H12	106.898
H10	C9	H11	109.890	H10	C9	H12	109.083
H11	C9	H12	109.083

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	-0.538
2	H	0.186
3	H	0.195
4	H	0.195
5	C	-0.500
6	H	0.197
7	H	0.197
8	S	0.148
9	C	-0.688
10	H	0.199
11	H	0.199
12	H	0.209

	x	y	z	Total
	-0.954	-1.312	0.000	1.622
CHELPG
AIM
ESP

<r²>	142.513
(<r²>)^1/2	11.938

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)-)