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	hartrees
Energy at 0K	-556.363254
Energy at 298.15K	-556.354692
HF Energy	-556.662097
Nuclear repulsion energy	232.377826

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3109	3000	35.48
2	A₁	3040	2934	1.24
3	A₁	3034	2927	52.38
4	A₁	1505	1452	2.44
5	A₁	1489	1437	0.69
6	A₁	1412	1362	1.23
7	A₁	1310	1265	8.78
8	A₁	1098	1059	0.11
9	A₁	994	959	2.69
10	A₁	689	665	0.05
11	A₁	326	315	0.76
12	A₁	136	131	0.36
13	A₂	3119	3010	0.00
14	A₂	3079	2971	0.00
15	A₂	1493	1440	0.00
16	A₂	1261	1217	0.00
17	A₂	1028	992	0.00
18	A₂	782	754	0.00
19	A₂	241	233	0.00
20	A₂	83	80	0.00
21	B₁	3119	3009	52.01
22	B₁	3074	2967	18.15
23	B₁	1492	1440	11.49
24	B₁	1266	1222	0.01
25	B₁	1050	1013	0.01
26	B₁	799	771	6.71
27	B₁	237	229	0.28
28	B₁	55	53	0.86
29	B₂	3109	3000	11.19
30	B₂	3040	2934	47.57
31	B₂	3034	2928	1.78
32	B₂	1504	1451	0.17
33	B₂	1482	1430	8.33
34	B₂	1410	1361	0.30
35	B₂	1274	1230	60.47
36	B₂	1046	1010	2.82
37	B₂	991	956	4.45
38	B₂	688	664	1.92
39	B₂	332	320	0.74

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.558
C2	0.000	1.400	-0.620
C3	0.000	-1.400	-0.620
C4	0.000	2.728	0.134
C5	0.000	-2.728	0.134
H6	0.886	1.320	-1.259
H7	-0.886	1.320	-1.259
H8	0.886	-1.320	-1.259
H9	-0.886	-1.320	-1.259
H10	0.000	3.564	-0.572
H11	0.000	-3.564	-0.572
H12	-0.885	2.821	0.770
H13	0.885	2.821	0.770
H14	0.885	-2.821	0.770
H15	-0.885	-2.821	0.770

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8301	1.8301	2.7608	2.7608	2.4146	2.4146	2.4146	2.4146	3.7392	3.7392	2.9643	2.9643	2.9643	2.9643
C2	1.8301		2.7997	1.5277	4.1963	1.0950	1.0950	2.9306	2.9306	2.1648	4.9642	2.1767	2.1767	4.5315	4.5315
C3	1.8301	2.7997		4.1963	1.5277	2.9306	2.9306	1.0950	1.0950	4.9642	2.1648	4.5315	4.5315	2.1767	2.1767
C4	2.7608	1.5277	4.1963		5.4560	2.1703	2.1703	4.3715	4.3715	1.0947	6.3317	1.0940	1.0940	5.6552	5.6552
C5	2.7608	4.1963	1.5277	5.4560		4.3715	4.3715	2.1703	2.1703	6.3317	1.0947	5.6552	5.6552	1.0940	1.0940
H6	2.4146	1.0950	2.9306	2.1703	4.3715		1.7712	2.6394	3.1786	2.5088	5.0108	3.0838	2.5247	4.6115	4.9398
H7	2.4146	1.0950	2.9306	2.1703	4.3715	1.7712		3.1786	2.6394	2.5088	5.0108	2.5247	3.0838	4.9398	4.6115
H8	2.4146	2.9306	1.0950	4.3715	2.1703	2.6394	3.1786		1.7712	5.0108	2.5088	4.9398	4.6115	2.5247	3.0838
H9	2.4146	2.9306	1.0950	4.3715	2.1703	3.1786	2.6394	1.7712		5.0108	2.5088	4.6115	4.9398	3.0838	2.5247
H10	3.7392	2.1648	4.9642	1.0947	6.3317	2.5088	2.5088	5.0108	5.0108		7.1283	1.7715	1.7715	6.5847	6.5847
H11	3.7392	4.9642	2.1648	6.3317	1.0947	5.0108	5.0108	2.5088	2.5088	7.1283		6.5847	6.5847	1.7715	1.7715
H12	2.9643	2.1767	4.5315	1.0940	5.6552	3.0838	2.5247	4.9398	4.6115	1.7715	6.5847		1.7705	5.9135	5.6423
H13	2.9643	2.1767	4.5315	1.0940	5.6552	2.5247	3.0838	4.6115	4.9398	1.7715	6.5847	1.7705		5.6423	5.9135
H14	2.9643	4.5315	2.1767	5.6552	1.0940	4.6115	4.9398	2.5247	3.0838	6.5847	1.7715	5.9135	5.6423		1.7705
H15	2.9643	4.5315	2.1767	5.6552	1.0940	4.9398	4.6115	3.0838	2.5247	6.5847	1.7715	5.6423	5.9135	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.278	S1	C2	H6	108.857
S1	C2	H7	108.857	S1	C3	C5	110.278
S1	C3	H8	108.857	S1	C3	H9	108.857
C2	S1	C3	100.028	C2	C4	H10	110.058
C2	C4	H12	111.170	C2	C4	H13	111.170
C3	C5	H11	110.058	C3	C5	H14	111.170
C3	C5	H15	111.170	C4	C2	H6	110.419
C4	C2	H7	110.419	C5	C3	H8	110.419
C5	C3	H9	110.419	H6	C2	H7	107.953
H8	C3	H9	107.953	H10	C4	H12	108.120
H10	C4	H13	108.120	H11	C5	H14	108.120
H11	C5	H15	108.120	H12	C4	H13	108.092
H14	C5	H15	108.092

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

using model chemistry: G4

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	-0.144
2	C	-0.168
3	C	-0.168
4	C	-0.384
5	C	-0.384
6	H	0.119
7	H	0.119
8	H	0.119
9	H	0.119
10	H	0.118
11	H	0.118
12	H	0.134
13	H	0.134
14	H	0.134
15	H	0.134

<r²>	227.057
(<r²>)^1/2	15.068

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

using model chemistry: G4

States and conformations

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