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	hartrees
Energy at 0K	-550.360682
Energy at 298.15K	-550.371004
Nuclear repulsion energy	230.733538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3475	3101	2.43
2	A₁	3310	2954	1.61
3	A₁	3295	2941	11.18
4	A₁	1698	1515	2.10
5	A₁	1680	1499	1.23
6	A₁	1577	1408	0.41
7	A₁	1458	1301	4.08
8	A₁	1184	1057	0.29
9	A₁	1092	974	1.56
10	A₁	814	726	1.99
11	A₁	351	313	0.97
12	A₁	157	141	0.04
13	A₂	3480	3105	0.00
14	A₂	3403	3037	0.00
15	A₂	1686	1505	0.00
16	A₂	1379	1231	0.00
17	A₂	1130	1008	0.00
18	A₂	846	755	0.00
19	A₂	226	202	0.00
20	A₂	88	79	0.00
21	B₁	3480	3105	5.57
22	B₁	3400	3034	16.00
23	B₁	1686	1505	6.45
24	B₁	1378	1230	0.14
25	B₁	1149	1025	1.54
26	B₁	860	768	7.03
27	B₁	227	203	0.14
28	B₁	55	49	0.22
29	B₂	3475	3101	0.58
30	B₂	3310	2954	4.76
31	B₂	3297	2942	1.13
32	B₂	1696	1514	0.47
33	B₂	1677	1496	6.87
34	B₂	1576	1407	0.09
35	B₂	1423	1270	50.22
36	B₂	1140	1018	1.55
37	B₂	1084	968	1.21
38	B₂	801	715	0.08
39	B₂	347	310	0.36

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.597
C2	0.000	1.373	-0.621
C3	0.000	-1.373	-0.621
C4	0.000	2.748	0.107
C5	0.000	-2.748	0.107
H6	0.889	1.308	-1.276
H7	-0.889	1.308	-1.276
H8	0.889	-1.308	-1.276
H9	-0.889	-1.308	-1.276
H10	0.000	3.568	-0.627
H11	0.000	-3.568	-0.627
H12	-0.892	2.854	0.743
H13	0.892	2.854	0.743
H14	0.892	-2.854	0.743
H15	-0.892	-2.854	0.743

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8359	1.8359	2.7913	2.7913	2.4514	2.4514	2.4514	2.4514	3.7727	3.7727	2.9940	2.9940	2.9940	2.9940
C2	1.8359		2.7465	1.5558	4.1851	1.1061	1.1061	2.8998	2.8998	2.1952	4.9417	2.2027	2.2027	4.5310	4.5310
C3	1.8359	2.7465		4.1851	1.5558	2.8998	2.8998	1.1061	1.1061	4.9417	2.1952	4.5310	4.5310	2.2027	2.2027
C4	2.7913	1.5558	4.1851		5.4958	2.1854	2.1854	4.3766	4.3766	1.1012	6.3590	1.1009	1.1009	5.7084	5.7084
C5	2.7913	4.1851	1.5558	5.4958		4.3766	4.3766	2.1854	2.1854	6.3590	1.1012	5.7084	5.7084	1.1009	1.1009
H6	2.4514	1.1061	2.8998	2.1854	4.3766		1.7790	2.6163	3.1639	2.5140	4.9993	3.1050	2.5429	4.6262	4.9574
H7	2.4514	1.1061	2.8998	2.1854	4.3766	1.7790		3.1639	2.6163	2.5140	4.9993	2.5429	3.1050	4.9574	4.6262
H8	2.4514	2.8998	1.1061	4.3766	2.1854	2.6163	3.1639		1.7790	4.9993	2.5140	4.9574	4.6262	2.5429	3.1050
H9	2.4514	2.8998	1.1061	4.3766	2.1854	3.1639	2.6163	1.7790		4.9993	2.5140	4.6262	4.9574	3.1050	2.5429
H10	3.7727	2.1952	4.9417	1.1012	6.3590	2.5140	2.5140	4.9993	4.9993		7.1370	1.7846	1.7846	6.6277	6.6277
H11	3.7727	4.9417	2.1952	6.3590	1.1012	4.9993	4.9993	2.5140	2.5140	7.1370		6.6277	6.6277	1.7846	1.7846
H12	2.9940	2.2027	4.5310	1.1009	5.7084	3.1050	2.5429	4.9574	4.6262	1.7846	6.6277		1.7844	5.9809	5.7086
H13	2.9940	2.2027	4.5310	1.1009	5.7084	2.5429	3.1050	4.6262	4.9574	1.7846	6.6277	1.7844		5.7086	5.9809
H14	2.9940	4.5310	2.2027	5.7084	1.1009	4.6262	4.9574	2.5429	3.1050	6.6277	1.7846	5.9809	5.7086		1.7844
H15	2.9940	4.5310	2.2027	5.7084	1.1009	4.9574	4.6262	3.1050	2.5429	6.6277	1.7846	5.7086	5.9809	1.7844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.495	S1	C2	H6	110.398
S1	C2	H7	110.398	S1	C3	C5	110.495
S1	C3	H8	110.398	S1	C3	H9	110.398
C2	S1	C3	96.833	C2	C4	H10	110.249
C2	C4	H12	110.852	C2	C4	H13	110.852
C3	C5	H11	110.249	C3	C5	H14	110.852
C3	C5	H15	110.852	C4	C2	H6	109.204
C4	C2	H7	109.204	C5	C3	H8	109.204
C5	C3	H9	109.204	H6	C2	H7	107.065
H8	C3	H9	107.065	H10	C4	H12	108.265
H10	C4	H13	108.265	H11	C5	H14	108.265
H11	C5	H15	108.265	H12	C4	H13	108.269
H14	C5	H15	108.269

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

using model chemistry: B3LYP/STO-3G

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	0.139
2	C	-0.212
3	C	-0.212
4	C	-0.220
5	C	-0.220
6	H	0.069
7	H	0.069
8	H	0.069
9	H	0.069
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.075
14	H	0.075
15	H	0.075

<r²>	227.445
(<r²>)^1/2	15.081

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

using model chemistry: B3LYP/STO-3G

States and conformations

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