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	hartrees
Energy at 0K	-554.707664
Energy at 298.15K	-554.718411
Nuclear repulsion energy	229.948648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	2948	67.47
2	A₁	3236	2922	34.84
3	A₁	3195	2885	3.37
4	A₁	1660	1498	7.54
5	A₁	1651	1491	0.02
6	A₁	1585	1431	5.10
7	A₁	1469	1327	18.84
8	A₁	1210	1093	0.00
9	A₁	1079	974	6.29
10	A₁	706	637	0.52
11	A₁	340	307	1.47
12	A₁	145	131	0.40
13	A₂	3301	2981	0.00
14	A₂	3272	2954	0.00
15	A₂	1652	1491	0.00
16	A₂	1400	1264	0.00
17	A₂	1153	1041	0.00
18	A₂	869	785	0.00
19	A₂	251	227	0.00
20	A₂	78	70	0.00
21	B₁	3300	2979	83.21
22	B₁	3272	2954	8.87
23	B₁	1651	1491	17.84
24	B₁	1407	1271	0.00
25	B₁	1170	1057	0.15
26	B₁	886	800	9.59
27	B₁	250	225	0.31
28	B₁	54	49	1.17
29	B₂	3265	2948	16.39
30	B₂	3235	2921	3.88
31	B₂	3195	2885	71.11
32	B₂	1659	1498	0.70
33	B₂	1644	1484	13.02
34	B₂	1585	1431	4.96
35	B₂	1426	1287	66.47
36	B₂	1165	1052	7.19
37	B₂	1075	970	5.60
38	B₂	701	633	9.61
39	B₂	364	329	1.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.570
C2	0.000	1.445	-0.633
C3	0.000	-1.445	-0.633
C4	0.000	2.762	0.132
C5	0.000	-2.762	0.132
H6	0.879	1.358	-1.257
H7	-0.879	1.358	-1.257
H8	0.879	-1.358	-1.257
H9	-0.879	-1.358	-1.257
H10	0.000	3.596	-0.562
H11	0.000	-3.596	-0.562
H12	-0.877	2.849	0.762
H13	0.877	2.849	0.762
H14	0.877	-2.849	0.762
H15	-0.877	-2.849	0.762

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8807	1.8807	2.7966	2.7966	2.4399	2.4399	2.4399	2.4399	3.7695	3.7695	2.9868	2.9868	2.9868	2.9868
C2	1.8807		2.8907	1.5231	4.2765	1.0808	1.0808	3.0035	3.0035	2.1513	5.0414	2.1643	2.1643	4.5993	4.5993
C3	1.8807	2.8907		4.2765	1.5231	3.0035	3.0035	1.0808	1.0808	5.0414	2.1513	4.5993	4.5993	2.1643	2.1643
C4	2.7966	1.5231	4.2765		5.5242	2.1613	2.1613	4.4360	4.4360	1.0847	6.3954	1.0828	1.0828	5.7137	5.7137
C5	2.7966	4.2765	1.5231	5.5242		4.4360	4.4360	2.1613	2.1613	6.3954	1.0847	5.7137	5.7137	1.0828	1.0828
H6	2.4399	1.0808	3.0035	2.1613	4.4360		1.7573	2.7165	3.2353	2.5019	5.0788	3.0620	2.5089	4.6660	4.9853
H7	2.4399	1.0808	3.0035	2.1613	4.4360	1.7573		3.2353	2.7165	2.5019	5.0788	2.5089	3.0620	4.9853	4.6660
H8	2.4399	3.0035	1.0808	4.4360	2.1613	2.7165	3.2353		1.7573	5.0788	2.5019	4.9853	4.6660	2.5089	3.0620
H9	2.4399	3.0035	1.0808	4.4360	2.1613	3.2353	2.7165	1.7573		5.0788	2.5019	4.6660	4.9853	3.0620	2.5089
H10	3.7695	2.1513	5.0414	1.0847	6.3954	2.5019	2.5019	5.0788	5.0788		7.1910	1.7546	1.7546	6.6369	6.6369
H11	3.7695	5.0414	2.1513	6.3954	1.0847	5.0788	5.0788	2.5019	2.5019	7.1910		6.6369	6.6369	1.7546	1.7546
H12	2.9868	2.1643	4.5993	1.0828	5.7137	3.0620	2.5089	4.9853	4.6660	1.7546	6.6369		1.7537	5.9612	5.6974
H13	2.9868	2.1643	4.5993	1.0828	5.7137	2.5089	3.0620	4.6660	4.9853	1.7546	6.6369	1.7537		5.6974	5.9612
H14	2.9868	4.5993	2.1643	5.7137	1.0828	4.6660	4.9853	2.5089	3.0620	6.6369	1.7546	5.9612	5.6974		1.7537
H15	2.9868	4.5993	2.1643	5.7137	1.0828	4.9853	4.6660	3.0620	2.5089	6.6369	1.7546	5.6974	5.9612	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.050	S1	C2	H6	107.881
S1	C2	H7	107.881	S1	C3	C5	110.050
S1	C3	H8	107.881	S1	C3	H9	107.881
C2	S1	C3	100.443	C2	C4	H10	110.034
C2	C4	H12	111.178	C2	C4	H13	111.178
C3	C5	H11	110.034	C3	C5	H14	111.178
C3	C5	H15	111.178	C4	C2	H6	111.071
C4	C2	H7	111.071	C5	C3	H8	111.071
C5	C3	H9	111.071	H6	C2	H7	108.776
H8	C3	H9	108.776	H10	C4	H12	108.094
H10	C4	H13	108.094	H11	C5	H14	108.094
H11	C5	H15	108.094	H12	C4	H13	108.150
H14	C5	H15	108.150

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

using model chemistry: HF/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	CHELPG
1	S	0.216	-0.435
2	C	-0.535	0.146
3	C	-0.535	0.146
4	C	-0.456	-0.113
5	C	-0.456	-0.113
6	H	0.186	0.026
7	H	0.186	0.026
8	H	0.186	0.026
9	H	0.186	0.026
10	H	0.163	0.010
11	H	0.163	0.010
12	H	0.174	0.061
13	H	0.174	0.061
14	H	0.174	0.061
15	H	0.174	0.061

<r²>	233.159
(<r²>)^1/2	15.270

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

using model chemistry: HF/6-31G

States and conformations

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