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	hartrees
Energy at 0K	-556.283889
Energy at 298.15K	-556.294431
HF Energy	-556.283889
Nuclear repulsion energy	233.470634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3158	3001	30.68
2	A₁	3079	2926	1.84
3	A₁	3071	2918	56.00
4	A₁	1532	1456	4.94
5	A₁	1520	1444	0.26
6	A₁	1439	1367	1.88
7	A₁	1340	1273	13.31
8	A₁	1122	1066	0.15
9	A₁	1022	971	3.39
10	A₁	719	683	0.00
11	A₁	334	318	1.01
12	A₁	137	130	0.29
13	A₂	3166	3008	0.00
14	A₂	3121	2966	0.00
15	A₂	1521	1445	0.00
16	A₂	1280	1216	0.00
17	A₂	1052	1000	0.00
18	A₂	794	755	0.00
19	A₂	254	241	0.00
20	A₂	82	78	0.00
21	B₁	3165	3008	46.10
22	B₁	3116	2962	20.98
23	B₁	1520	1445	18.06
24	B₁	1286	1222	0.04
25	B₁	1076	1023	0.05
26	B₁	812	772	10.98
27	B₁	251	238	0.25
28	B₁	55	53	0.89
29	B₂	3158	3001	11.46
30	B₂	3078	2925	43.92
31	B₂	3072	2919	1.78
32	B₂	1532	1455	0.87
33	B₂	1511	1436	10.39
34	B₂	1436	1365	6.71
35	B₂	1302	1237	44.55
36	B₂	1074	1021	4.37
37	B₂	1017	966	6.45
38	B₂	721	685	0.93
39	B₂	336	319	1.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.554
C2	0.000	1.390	-0.619
C3	0.000	-1.390	-0.619
C4	0.000	2.709	0.137
C5	0.000	-2.709	0.137
H6	0.886	1.317	-1.260
H7	-0.886	1.317	-1.260
H8	0.886	-1.317	-1.260
H9	-0.886	-1.317	-1.260
H10	0.000	3.549	-0.566
H11	0.000	-3.549	-0.566
H12	-0.886	2.800	0.774
H13	0.886	2.800	0.774
H14	0.886	-2.800	0.774
H15	-0.886	-2.800	0.774

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8182	1.8182	2.7413	2.7413	2.4103	2.4103	2.4103	2.4103	3.7215	3.7215	2.9453	2.9453	2.9453	2.9453
C2	1.8182		2.7800	1.5207	4.1686	1.0966	1.0966	2.9195	2.9195	2.1597	4.9393	2.1709	2.1709	4.5035	4.5035
C3	1.8182	2.7800		4.1686	1.5207	2.9195	2.9195	1.0966	1.0966	4.9393	2.1597	4.5035	4.5035	2.1709	2.1709
C4	2.7413	1.5207	4.1686		5.4190	2.1630	2.1630	4.3531	4.3531	1.0953	6.2979	1.0948	1.0948	5.6167	5.6167
C5	2.7413	4.1686	1.5207	5.4190		4.3531	4.3531	2.1630	2.1630	6.2979	1.0953	5.6167	5.6167	1.0948	1.0948
H6	2.4103	1.0966	2.9195	2.1630	4.3531		1.7724	2.6335	3.1744	2.5001	4.9943	3.0789	2.5177	4.5921	4.9223
H7	2.4103	1.0966	2.9195	2.1630	4.3531	1.7724		3.1744	2.6335	2.5001	4.9943	2.5177	3.0789	4.9223	4.5921
H8	2.4103	2.9195	1.0966	4.3531	2.1630	2.6335	3.1744		1.7724	4.9943	2.5001	4.9223	4.5921	2.5177	3.0789
H9	2.4103	2.9195	1.0966	4.3531	2.1630	3.1744	2.6335	1.7724		4.9943	2.5001	4.5921	4.9223	3.0789	2.5177
H10	3.7215	2.1597	4.9393	1.0953	6.2979	2.5001	2.5001	4.9943	4.9943		7.0981	1.7725	1.7725	6.5493	6.5493
H11	3.7215	4.9393	2.1597	6.2979	1.0953	4.9943	4.9943	2.5001	2.5001	7.0981		6.5493	6.5493	1.7725	1.7725
H12	2.9453	2.1709	4.5035	1.0948	5.6167	3.0789	2.5177	4.9223	4.5921	1.7725	6.5493		1.7722	5.8741	5.6004
H13	2.9453	2.1709	4.5035	1.0948	5.6167	2.5177	3.0789	4.5921	4.9223	1.7725	6.5493	1.7722		5.6004	5.8741
H14	2.9453	4.5035	2.1709	5.6167	1.0948	4.5921	4.9223	2.5177	3.0789	6.5493	1.7725	5.8741	5.6004		1.7722
H15	2.9453	4.5035	2.1709	5.6167	1.0948	4.9223	4.5921	3.0789	2.5177	6.5493	1.7725	5.6004	5.8741	1.7722

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.052	S1	C2	H6	109.041
S1	C2	H7	109.041	S1	C3	C5	110.052
S1	C3	H8	109.041	S1	C3	H9	109.041
C2	S1	C3	99.718	C2	C4	H10	110.234
C2	C4	H12	111.158	C2	C4	H13	111.158
C3	C5	H11	110.234	C3	C5	H14	111.158
C3	C5	H15	111.158	C4	C2	H6	110.417
C4	C2	H7	110.417	C5	C3	H8	110.417
C5	C3	H9	110.417	H6	C2	H7	107.822
H8	C3	H9	107.822	H10	C4	H12	108.054
H10	C4	H13	108.054	H11	C5	H14	108.054
H11	C5	H15	108.054	H12	C4	H13	108.065
H14	C5	H15	108.065

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)

using model chemistry: PBE1PBE/6-31G*

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	S	0.110
2	C	-0.474
3	C	-0.474
4	C	-0.535
5	C	-0.535
6	H	0.194
7	H	0.194
8	H	0.194
9	H	0.194
10	H	0.181
11	H	0.181
12	H	0.192
13	H	0.192
14	H	0.192
15	H	0.192

<r²>	224.693
(<r²>)^1/2	14.990

All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₂H₅SC₂H₅ (Diethyl sulfide)