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	hartrees
Energy at 0K	-556.656372
Energy at 298.15K	-556.666845
Nuclear repulsion energy	231.858904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2998	39.56
2	A₁	3050	2931	1.16
3	A₁	3044	2925	58.38
4	A₁	1520	1460	2.87
5	A₁	1507	1448	0.76
6	A₁	1428	1372	1.05
7	A₁	1326	1274	11.81
8	A₁	1105	1061	0.10
9	A₁	998	959	3.09
10	A₁	689	662	0.06
11	A₁	327	314	0.92
12	A₁	137	132	0.29
13	A₂	3131	3009	0.00
14	A₂	3092	2970	0.00
15	A₂	1508	1449	0.00
16	A₂	1270	1220	0.00
17	A₂	1039	999	0.00
18	A₂	789	758	0.00
19	A₂	249	239	0.00
20	A₂	79	76	0.00
21	B₁	3131	3008	59.37
22	B₁	3088	2967	22.13
23	B₁	1507	1448	12.93
24	B₁	1275	1225	0.02
25	B₁	1062	1020	0.05
26	B₁	805	774	8.57
27	B₁	245	236	0.23
28	B₁	53	51	0.82
29	B₂	3120	2998	11.34
30	B₂	3050	2930	49.91
31	B₂	3045	2925	1.88
32	B₂	1519	1460	0.38
33	B₂	1499	1440	9.27
34	B₂	1426	1370	1.79
35	B₂	1288	1238	58.27
36	B₂	1055	1013	4.36
37	B₂	995	956	4.64
38	B₂	685	658	1.97
39	B₂	335	322	1.11

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.563
C2	0.000	1.405	-0.622
C3	0.000	-1.405	-0.622
C4	0.000	2.734	0.132
C5	0.000	-2.734	0.132
H6	0.886	1.327	-1.261
H7	-0.886	1.327	-1.261
H8	0.886	-1.327	-1.261
H9	-0.886	-1.327	-1.261
H10	0.000	3.569	-0.576
H11	0.000	-3.569	-0.576
H12	-0.886	2.829	0.768
H13	0.886	2.829	0.768
H14	0.886	-2.829	0.768
H15	-0.886	-2.829	0.768

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8377	1.8377	2.7676	2.7676	2.4231	2.4231	2.4231	2.4231	3.7462	3.7462	2.9716	2.9716	2.9716	2.9716
C2	1.8377		2.8106	1.5276	4.2073	1.0955	1.0955	2.9425	2.9425	2.1643	4.9746	2.1775	2.1775	4.5436	4.5436
C3	1.8377	2.8106		4.2073	1.5276	2.9425	2.9425	1.0955	1.0955	4.9746	2.1643	4.5436	4.5436	2.1775	2.1775
C4	2.7676	1.5276	4.2073		5.4679	2.1694	2.1694	4.3837	4.3837	1.0949	6.3427	1.0941	1.0941	5.6688	5.6688
C5	2.7676	4.2073	1.5276	5.4679		4.3837	4.3837	2.1694	2.1694	6.3427	1.0949	5.6688	5.6688	1.0941	1.0941
H6	2.4231	1.0955	2.9425	2.1694	4.3837		1.7719	2.6537	3.1909	2.5064	5.0224	3.0840	2.5244	4.6247	4.9524
H7	2.4231	1.0955	2.9425	2.1694	4.3837	1.7719		3.1909	2.6537	2.5064	5.0224	2.5244	3.0840	4.9524	4.6247
H8	2.4231	2.9425	1.0955	4.3837	2.1694	2.6537	3.1909		1.7719	5.0224	2.5064	4.9524	4.6247	2.5244	3.0840
H9	2.4231	2.9425	1.0955	4.3837	2.1694	3.1909	2.6537	1.7719		5.0224	2.5064	4.6247	4.9524	3.0840	2.5244
H10	3.7462	2.1643	4.9746	1.0949	6.3427	2.5064	2.5064	5.0224	5.0224		7.1382	1.7711	1.7711	6.5974	6.5974
H11	3.7462	4.9746	2.1643	6.3427	1.0949	5.0224	5.0224	2.5064	2.5064	7.1382		6.5974	6.5974	1.7711	1.7711
H12	2.9716	2.1775	4.5436	1.0941	5.6688	3.0840	2.5244	4.9524	4.6247	1.7711	6.5974		1.7711	5.9289	5.6582
H13	2.9716	2.1775	4.5436	1.0941	5.6688	2.5244	3.0840	4.6247	4.9524	1.7711	6.5974	1.7711		5.6582	5.9289
H14	2.9716	4.5436	2.1775	5.6688	1.0941	4.6247	4.9524	2.5244	3.0840	6.5974	1.7711	5.9289	5.6582		1.7711
H15	2.9716	4.5436	2.1775	5.6688	1.0941	4.9524	4.6247	3.0840	2.5244	6.5974	1.7711	5.6582	5.9289	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.314	S1	C2	H6	108.751
S1	C2	H7	108.751	S1	C3	C5	110.314
S1	C3	H8	108.751	S1	C3	H9	108.751
C2	S1	C3	99.763	C2	C4	H10	110.139
C2	C4	H12	111.238	C2	C4	H13	111.238
C3	C5	H11	110.139	C3	C5	H14	111.238
C3	C5	H15	111.238	C4	C2	H6	110.508
C4	C2	H7	110.508	C5	C3	H8	110.508
C5	C3	H9	110.508	H6	C2	H7	107.944
H8	C3	H9	107.944	H10	C4	H12	108.015
H10	C4	H13	108.015	H11	C5	H14	108.015
H11	C5	H15	108.015	H12	C4	H13	108.073
H14	C5	H15	108.073

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

using model chemistry: B3LYP/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	0.077
2	C	-0.317
3	C	-0.317
4	C	-0.329
5	C	-0.329
6	H	0.125
7	H	0.125
8	H	0.125
9	H	0.125
10	H	0.110
11	H	0.110
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124

<r²>	228.123
(<r²>)^1/2	15.104

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

using model chemistry: B3LYP/6-31G**

States and conformations

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