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	hartrees
Energy at 0K	-554.834933
Energy at 298.15K	-554.845772
Nuclear repulsion energy	233.760456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3241	2935	57.27
2	A₁	3188	2887	45.82
3	A₁	3173	2873	10.81
4	A₁	1622	1469	1.48
5	A₁	1614	1461	1.22
6	A₁	1538	1392	0.62
7	A₁	1441	1305	11.05
8	A₁	1184	1072	0.13
9	A₁	1056	956	3.25
10	A₁	756	685	0.23
11	A₁	353	319	0.80
12	A₁	152	137	0.30
13	A₂	3256	2948	0.00
14	A₂	3227	2922	0.00
15	A₂	1611	1459	0.00
16	A₂	1369	1240	0.00
17	A₂	1121	1015	0.00
18	A₂	836	757	0.00
19	A₂	261	236	0.00
20	A₂	91	82	0.00
21	B₁	3255	2947	88.41
22	B₁	3226	2921	6.02
23	B₁	1611	1459	11.01
24	B₁	1376	1246	0.04
25	B₁	1144	1036	0.00
26	B₁	855	774	4.86
27	B₁	255	231	0.34
28	B₁	65	59	1.05
29	B₂	3241	2935	20.00
30	B₂	3186	2884	8.26
31	B₂	3173	2873	56.62
32	B₂	1620	1467	0.10
33	B₂	1607	1455	8.93
34	B₂	1535	1390	0.56
35	B₂	1405	1272	58.48
36	B₂	1128	1021	3.23
37	B₂	1052	953	2.06
38	B₂	755	684	3.06
39	B₂	361	327	0.79

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.543
C2	0.000	1.395	-0.616
C3	0.000	-1.395	-0.616
C4	0.000	2.718	0.143
C5	0.000	-2.718	0.143
H6	0.878	1.325	-1.249
H7	-0.878	1.325	-1.249
H8	0.878	-1.325	-1.249
H9	-0.878	-1.325	-1.249
H10	0.000	3.549	-0.556
H11	0.000	-3.549	-0.556
H12	-0.879	2.806	0.773
H13	0.879	2.806	0.773
H14	0.879	-2.806	0.773
H15	-0.879	-2.806	0.773

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8140	1.8140	2.7476	2.7476	2.3955	2.3955	2.3955	2.3955	3.7151	3.7151	2.9498	2.9498	2.9498	2.9498
C2	1.8140		2.7907	1.5254	4.1832	1.0845	1.0845	2.9277	2.9277	2.1542	4.9445	2.1665	2.1665	4.5120	4.5120
C3	1.8140	2.7907		4.1832	1.5254	2.9277	2.9277	1.0845	1.0845	4.9445	2.1542	4.5120	4.5120	2.1665	2.1665
C4	2.7476	1.5254	4.1832		5.4368	2.1566	2.1566	4.3656	4.3656	1.0858	6.3060	1.0849	1.0849	5.6297	5.6297
C5	2.7476	4.1832	1.5254	5.4368		4.3656	4.3656	2.1566	2.1566	6.3060	1.0858	5.6297	5.6297	1.0849	1.0849
H6	2.3955	1.0845	2.9277	2.1566	4.3656		1.7552	2.6500	3.1785	2.4891	5.0003	3.0612	2.5071	4.6000	4.9239
H7	2.3955	1.0845	2.9277	2.1566	4.3656	1.7552		3.1785	2.6500	2.4891	5.0003	2.5071	3.0612	4.9239	4.6000
H8	2.3955	2.9277	1.0845	4.3656	2.1566	2.6500	3.1785		1.7552	5.0003	2.4891	4.9239	4.6000	2.5071	3.0612
H9	2.3955	2.9277	1.0845	4.3656	2.1566	3.1785	2.6500	1.7552		5.0003	2.4891	4.6000	4.9239	3.0612	2.5071
H10	3.7151	2.1542	4.9445	1.0858	6.3060	2.4891	2.4891	5.0003	5.0003		7.0975	1.7582	1.7582	6.5520	6.5520
H11	3.7151	4.9445	2.1542	6.3060	1.0858	5.0003	5.0003	2.4891	2.4891	7.0975		6.5520	6.5520	1.7582	1.7582
H12	2.9498	2.1665	4.5120	1.0849	5.6297	3.0612	2.5071	4.9239	4.6000	1.7582	6.5520		1.7577	5.8817	5.6129
H13	2.9498	2.1665	4.5120	1.0849	5.6297	2.5071	3.0612	4.6000	4.9239	1.7582	6.5520	1.7577		5.6129	5.8817
H14	2.9498	4.5120	2.1665	5.6297	1.0849	4.6000	4.9239	2.5071	3.0612	6.5520	1.7582	5.8817	5.6129		1.7577
H15	2.9498	4.5120	2.1665	5.6297	1.0849	4.9239	4.6000	3.0612	2.5071	6.5520	1.7582	5.6129	5.8817	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.434	S1	C2	H6	108.856
S1	C2	H7	108.856	S1	C3	C5	110.434
S1	C3	H8	108.856	S1	C3	H9	108.856
C2	S1	C3	100.568	C2	C4	H10	110.035
C2	C4	H12	111.067	C2	C4	H13	111.067
C3	C5	H11	110.035	C3	C5	H14	111.067
C3	C5	H15	111.067	C4	C2	H6	110.300
C4	C2	H7	110.300	C5	C3	H8	110.300
C5	C3	H9	110.300	H6	C2	H7	108.039
H8	C3	H9	108.039	H10	C4	H12	108.186
H10	C4	H13	108.186	H11	C5	H14	108.186
H11	C5	H15	108.186	H12	C4	H13	108.198
H14	C5	H15	108.198

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

using model chemistry: HF/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	S	-0.096
2	C	-0.262
3	C	-0.262
4	C	-0.419
5	C	-0.419
6	H	0.144
7	H	0.144
8	H	0.144
9	H	0.144
10	H	0.140
11	H	0.140
12	H	0.151
13	H	0.151
14	H	0.151
15	H	0.151

<r²>	225.550
(<r²>)^1/2	15.018

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

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

States and conformations

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