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	hartrees
Energy at 0K	-556.665228
Energy at 298.15K
HF Energy	-556.665228
Nuclear repulsion energy	233.886024

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3135	2997	33.66
2	A₁	3060	2925	0.14
3	A₁	3057	2923	59.95
4	A₁	1498	1432	5.34
5	A₁	1487	1422	0.27
6	A₁	1420	1358	3.03
7	A₁	1321	1263	6.10
8	A₁	1106	1058	0.09
9	A₁	1010	966	3.72
10	A₁	710	678	0.02
11	A₁	335	320	0.60
12	A₁	136	130	0.26
13	A₂	3140	3002	0.00
14	A₂	3104	2968	0.00
15	A₂	1501	1435	0.00
16	A₂	1270	1214	0.00
17	A₂	1035	990	0.00
18	A₂	778	744	0.00
19	A₂	221	211	0.00
20	A₂	52i	50i	0.00
21	B₁	3139	3001	54.46
22	B₁	3099	2963	16.42
23	B₁	1501	1435	17.41
24	B₁	1276	1220	0.01
25	B₁	1055	1009	0.00
26	B₁	799	764	6.75
27	B₁	212	203	0.36
28	B₁	51	49	0.92
29	B₂	3135	2997	13.66
30	B₂	3059	2925	24.07
31	B₂	3059	2924	26.36
32	B₂	1497	1431	0.90
33	B₂	1481	1416	6.18
34	B₂	1418	1356	4.31
35	B₂	1287	1230	39.08
36	B₂	1058	1011	2.84
37	B₂	1006	961	5.42
38	B₂	710	679	1.22
39	B₂	337	322	0.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.447
C2	0.000	1.397	-0.624
C3	0.000	-1.397	-0.624
C4	0.000	2.668	0.226
C5	0.000	-2.668	0.226
H6	0.864	1.379	-1.236
H7	-0.864	1.379	-1.236
H8	0.864	-1.379	-1.236
H9	-0.864	-1.379	-1.236
H10	0.000	3.518	-0.411
H11	0.000	-3.518	-0.411
H12	-0.866	2.689	0.846
H13	0.866	2.689	0.846
H14	0.866	-2.689	0.846
H15	-0.866	-2.689	0.846

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7604	1.7604	2.6773	2.6773	2.3410	2.3410	2.3410	2.3410	3.6211	3.6211	2.8532	2.8532	2.8532	2.8532
C2	1.7604		2.7938	1.5288	4.1528	1.0589	1.0589	2.9706	2.9706	2.1317	4.9194	2.1403	2.1403	4.4279	4.4279
C3	1.7604	2.7938		4.1528	1.5288	2.9706	2.9706	1.0589	1.0589	4.9194	2.1317	4.4279	4.4279	2.1403	2.1403
C4	2.6773	1.5288	4.1528		5.3362	2.1317	2.1317	4.3884	4.3884	1.0616	6.2187	1.0659	1.0659	5.4621	5.4621
C5	2.6773	4.1528	1.5288	5.3362		4.3884	4.3884	2.1317	2.1317	6.2187	1.0616	5.4621	5.4621	1.0659	1.0659
H6	2.3410	1.0589	2.9706	2.1317	4.3884		1.7278	2.7574	3.2540	2.4502	5.0402	3.0075	2.4599	4.5695	4.8862
H7	2.3410	1.0589	2.9706	2.1317	4.3884	1.7278		3.2540	2.7574	2.4502	5.0402	2.4599	3.0075	4.8862	4.5695
H8	2.3410	2.9706	1.0589	4.3884	2.1317	2.7574	3.2540		1.7278	5.0402	2.4502	4.8862	4.5695	2.4599	3.0075
H9	2.3410	2.9706	1.0589	4.3884	2.1317	3.2540	2.7574	1.7278		5.0402	2.4502	4.5695	4.8862	3.0075	2.4599
H10	3.6211	2.1317	4.9194	1.0616	6.2187	2.4502	2.4502	5.0402	5.0402		7.0359	1.7370	1.7370	6.3919	6.3919
H11	3.6211	4.9194	2.1317	6.2187	1.0616	5.0402	5.0402	2.4502	2.4502	7.0359		6.3919	6.3919	1.7370	1.7370
H12	2.8532	2.1403	4.4279	1.0659	5.4621	3.0075	2.4599	4.8862	4.5695	1.7370	6.3919		1.7328	5.6503	5.3781
H13	2.8532	2.1403	4.4279	1.0659	5.4621	2.4599	3.0075	4.5695	4.8862	1.7370	6.3919	1.7328		5.3781	5.6503
H14	2.8532	4.4279	2.1403	5.4621	1.0659	4.5695	4.8862	2.4599	3.0075	6.3919	1.7370	5.6503	5.3781		1.7328
H15	2.8532	4.4279	2.1403	5.4621	1.0659	4.8862	4.5695	3.0075	2.4599	6.3919	1.7370	5.3781	5.6503	1.7328

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.768	S1	C2	H6	109.759
S1	C2	H7	109.759	S1	C3	C5	108.768
S1	C3	H8	109.759	S1	C3	H9	109.759
C2	S1	C3	105.031	C2	C4	H10	109.432
C2	C4	H12	109.862	C2	C4	H13	109.862
C3	C5	H11	109.432	C3	C5	H14	109.862
C3	C5	H15	109.862	C4	C2	H6	109.595
C4	C2	H7	109.595	C5	C3	H8	109.595
C5	C3	H9	109.595	H6	C2	H7	109.352
H8	C3	H9	109.352	H10	C4	H12	109.463
H10	C4	H13	109.463	H11	C5	H14	109.463
H11	C5	H15	109.463	H12	C4	H13	108.742
H14	C5	H15	108.742

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

using model chemistry: wB97X-D/cc-pVTZ

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	-0.100
2	C	-0.161
3	C	-0.161
4	C	-0.275
5	C	-0.275
6	H	0.100
7	H	0.100
8	H	0.100
9	H	0.100
10	H	0.093
11	H	0.093
12	H	0.097
13	H	0.097
14	H	0.097
15	H	0.097

<r²>	224.432
(<r²>)^1/2	14.981

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

using model chemistry: wB97X-D/cc-pVTZ

States and conformations

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