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	hartrees
Energy at 0K	-556.235718
Energy at 298.15K	-556.246032
Nuclear repulsion energy	231.240003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3056	3039	27.03
2	A₁	2975	2957	2.47
3	A₁	2957	2940	62.35
4	A₁	1428	1419	3.38
5	A₁	1413	1405	0.06
6	A₁	1341	1334	1.12
7	A₁	1244	1237	6.45
8	A₁	1068	1061	0.23
9	A₁	976	971	3.56
10	A₁	673	669	0.09
11	A₁	320	318	0.69
12	A₁	131	131	0.27
13	A₂	3063	3045	0.00
14	A₂	3011	2993	0.00
15	A₂	1412	1404	0.00
16	A₂	1204	1197	0.00
17	A₂	978	973	0.00
18	A₂	756	751	0.00
19	A₂	243	241	0.00
20	A₂	75	75	0.00
21	B₁	3062	3044	43.18
22	B₁	3003	2986	28.23
23	B₁	1412	1404	15.57
24	B₁	1209	1202	0.19
25	B₁	1003	997	0.01
26	B₁	772	768	9.25
27	B₁	240	239	0.20
28	B₁	52	51	0.63
29	B₂	3057	3039	8.31
30	B₂	2974	2957	49.24
31	B₂	2960	2943	1.01
32	B₂	1427	1419	0.92
33	B₂	1406	1398	5.44
34	B₂	1339	1331	2.36
35	B₂	1205	1198	61.58
36	B₂	1027	1021	0.82
37	B₂	967	961	9.24
38	B₂	673	669	1.78
39	B₂	321	319	1.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.569
C2	0.000	1.402	-0.622
C3	0.000	-1.402	-0.622
C4	0.000	2.732	0.128
C5	0.000	-2.732	0.128
H6	0.898	1.314	-1.271
H7	-0.898	1.314	-1.271
H8	0.898	-1.314	-1.271
H9	-0.898	-1.314	-1.271
H10	0.000	3.579	-0.588
H11	0.000	-3.579	-0.588
H12	-0.897	2.830	0.773
H13	0.897	2.830	0.773
H14	0.897	-2.830	0.773
H15	-0.897	-2.830	0.773

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8395	1.8395	2.7676	2.7676	2.4324	2.4324	2.4324	2.4324	3.7614	3.7614	2.9756	2.9756	2.9756	2.9756
C2	1.8395		2.8039	1.5272	4.2017	1.1112	1.1112	2.9331	2.9331	2.1773	4.9811	2.1884	2.1884	4.5453	4.5453
C3	1.8395	2.8039		4.2017	1.5272	2.9331	2.9331	1.1112	1.1112	4.9811	2.1773	4.5453	4.5453	2.1884	2.1884
C4	2.7676	1.5272	4.2017		5.4646	2.1851	2.1851	4.3742	4.3742	1.1090	6.3518	1.1088	1.1088	5.6709	5.6709
C5	2.7676	4.2017	1.5272	5.4646		4.3742	4.3742	2.1851	2.1851	6.3518	1.1090	5.6709	5.6709	1.1088	1.1088
H6	2.4324	1.1112	2.9331	2.1851	4.3742		1.7959	2.6277	3.1828	2.5304	5.0211	3.1137	2.5446	4.6204	4.9566
H7	2.4324	1.1112	2.9331	2.1851	4.3742	1.7959		3.1828	2.6277	2.5304	5.0211	2.5446	3.1137	4.9566	4.6204
H8	2.4324	2.9331	1.1112	4.3742	2.1851	2.6277	3.1828		1.7959	5.0211	2.5304	4.9566	4.6204	2.5446	3.1137
H9	2.4324	2.9331	1.1112	4.3742	2.1851	3.1828	2.6277	1.7959		5.0211	2.5304	4.6204	4.9566	3.1137	2.5446
H10	3.7614	2.1773	4.9811	1.1090	6.3518	2.5304	2.5304	5.0211	5.0211		7.1579	1.7938	1.7938	6.6130	6.6130
H11	3.7614	4.9811	2.1773	6.3518	1.1090	5.0211	5.0211	2.5304	2.5304	7.1579		6.6130	6.6130	1.7938	1.7938
H12	2.9756	2.1884	4.5453	1.1088	5.6709	3.1137	2.5446	4.9566	4.6204	1.7938	6.6130		1.7930	5.9372	5.6600
H13	2.9756	2.1884	4.5453	1.1088	5.6709	2.5446	3.1137	4.6204	4.9566	1.7938	6.6130	1.7930		5.6600	5.9372
H14	2.9756	4.5453	2.1884	5.6709	1.1088	4.6204	4.9566	2.5446	3.1137	6.6130	1.7938	5.9372	5.6600		1.7930
H15	2.9756	4.5453	2.1884	5.6709	1.1088	4.9566	4.6204	3.1137	2.5446	6.6130	1.7938	5.6600	5.9372	1.7930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.239	S1	C2	H6	108.510
S1	C2	H7	108.510	S1	C3	C5	110.239
S1	C3	H8	108.510	S1	C3	H9	108.510
C2	S1	C3	99.306	C2	C4	H10	110.357
C2	C4	H12	111.252	C2	C4	H13	111.252
C3	C5	H11	110.357	C3	C5	H14	111.252
C3	C5	H15	111.252	C4	C2	H6	110.838
C4	C2	H7	110.838	C5	C3	H8	110.838
C5	C3	H9	110.838	H6	C2	H7	107.819
H8	C3	H9	107.819	H10	C4	H12	107.967
H10	C4	H13	107.967	H11	C5	H14	107.967
H11	C5	H15	107.967	H12	C4	H13	107.913
H14	C5	H15	107.913

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.058
2	C	-0.167
3	C	-0.167
4	C	-0.053
5	C	-0.053
6	H	0.057
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.038
11	H	0.038
12	H	0.048
13	H	0.048
14	H	0.048
15	H	0.048

<r²>	228.497
(<r²>)^1/2	15.116

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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