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	hartrees
Energy at 0K	-556.677374
Energy at 298.15K	-556.687773
HF Energy	-556.677374
Nuclear repulsion energy	232.703710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3110	3001	40.63
2	A₁	3038	2932	0.01
3	A₁	3032	2926	57.68
4	A₁	1517	1464	2.14
5	A₁	1498	1445	0.85
6	A₁	1415	1365	1.18
7	A₁	1306	1260	8.62
8	A₁	1097	1059	0.18
9	A₁	991	956	2.69
10	A₁	689	665	0.12
11	A₁	321	309	0.72
12	A₁	128	124	0.34
13	A₂	3122	3013	0.00
14	A₂	3081	2973	0.00
15	A₂	1504	1452	0.00
16	A₂	1263	1218	0.00
17	A₂	1024	988	0.00
18	A₂	774	746	0.00
19	A₂	238	230	0.00
20	A₂	82	79	0.00
21	B₁	3121	3012	59.27
22	B₁	3076	2968	19.51
23	B₁	1504	1451	10.97
24	B₁	1267	1223	0.00
25	B₁	1047	1010	0.01
26	B₁	791	763	6.29
27	B₁	234	226	0.31
28	B₁	52	50	0.91
29	B₂	3110	3001	12.67
30	B₂	3037	2931	57.99
31	B₂	3034	2927	0.10
32	B₂	1516	1463	0.21
33	B₂	1490	1438	8.44
34	B₂	1413	1363	0.04
35	B₂	1269	1224	62.40
36	B₂	1044	1008	2.55
37	B₂	988	953	4.74
38	B₂	691	667	1.90
39	B₂	319	308	0.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.437
C2	0.000	1.403	-0.626
C3	0.000	-1.403	-0.626
C4	0.000	2.671	0.236
C5	0.000	-2.671	0.236
H6	0.864	1.389	-1.238
H7	-0.864	1.389	-1.238
H8	0.864	-1.389	-1.238
H9	-0.864	-1.389	-1.238
H10	0.000	3.525	-0.395
H11	0.000	-3.525	-0.395
H12	-0.867	2.686	0.857
H13	0.867	2.686	0.857
H14	0.867	-2.686	0.857
H15	-0.867	-2.686	0.857

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7604	1.7604	2.6789	2.6789	2.3411	2.3411	2.3411	2.3411	3.6225	3.6225	2.8537	2.8537	2.8537	2.8537
C2	1.7604		2.8059	1.5334	4.1644	1.0589	1.0589	2.9855	2.9855	2.1350	4.9338	2.1441	2.1441	4.4353	4.4353
C3	1.7604	2.8059		4.1644	1.5334	2.9855	2.9855	1.0589	1.0589	4.9338	2.1350	4.4353	4.4353	2.1441	2.1441
C4	2.6789	1.5334	4.1644		5.3425	2.1362	2.1362	4.4045	4.4045	1.0620	6.2288	1.0665	1.0665	5.4627	5.4627
C5	2.6789	4.1644	1.5334	5.3425		4.4045	4.4045	2.1362	2.1362	6.2288	1.0620	5.4627	5.4627	1.0665	1.0665
H6	2.3411	1.0589	2.9855	2.1362	4.4045		1.7285	2.7770	3.2710	2.4542	5.0600	3.0112	2.4637	4.5815	4.8977
H7	2.3411	1.0589	2.9855	2.1362	4.4045	1.7285		3.2710	2.7770	2.4542	5.0600	2.4637	3.0112	4.8977	4.5815
H8	2.3411	2.9855	1.0589	4.4045	2.1362	2.7770	3.2710		1.7285	5.0600	2.4542	4.8977	4.5815	2.4637	3.0112
H9	2.3411	2.9855	1.0589	4.4045	2.1362	3.2710	2.7770	1.7285		5.0600	2.4542	4.5815	4.8977	3.0112	2.4637
H10	3.6225	2.1350	4.9338	1.0620	6.2288	2.4542	2.4542	5.0600	5.0600		7.0509	1.7388	1.7388	6.3957	6.3957
H11	3.6225	4.9338	2.1350	6.2288	1.0620	5.0600	5.0600	2.4542	2.4542	7.0509		6.3957	6.3957	1.7388	1.7388
H12	2.8537	2.1441	4.4353	1.0665	5.4627	3.0112	2.4637	4.8977	4.5815	1.7388	6.3957		1.7342	5.6456	5.3726
H13	2.8537	2.1441	4.4353	1.0665	5.4627	2.4637	3.0112	4.5815	4.8977	1.7388	6.3957	1.7342		5.3726	5.6456
H14	2.8537	4.4353	2.1441	5.4627	1.0665	4.5815	4.8977	2.4637	3.0112	6.3957	1.7388	5.6456	5.3726		1.7342
H15	2.8537	4.4353	2.1441	5.4627	1.0665	4.8977	4.5815	3.0112	2.4637	6.3957	1.7388	5.3726	5.6456	1.7342

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.642	S1	C2	H6	109.756
S1	C2	H7	109.756	S1	C3	C5	108.642
S1	C3	H8	109.756	S1	C3	H9	109.756
C2	S1	C3	105.677	C2	C4	H10	109.346
C2	C4	H12	109.804	C2	C4	H13	109.804
C3	C5	H11	109.346	C3	C5	H14	109.804
C3	C5	H15	109.804	C4	C2	H6	109.628
C4	C2	H7	109.628	C5	C3	H8	109.628
C5	C3	H9	109.628	H6	C2	H7	109.417
H8	C3	H9	109.417	H10	C4	H12	109.545
H10	C4	H13	109.545	H11	C5	H14	109.545
H11	C5	H15	109.545	H12	C4	H13	108.782
H14	C5	H15	108.782

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

using model chemistry: TPSSh/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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All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

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

States and conformations

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