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	hartrees
Energy at 0K	-555.887461
Energy at 298.15K	-555.898110
HF Energy	-554.898407
Nuclear repulsion energy	235.394694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3010	23.03
2	A₁	3097	2940	5.12
3	A₁	3092	2936	45.07
4	A₁	1530	1452	4.37
5	A₁	1511	1434	0.01
6	A₁	1422	1350	3.31
7	A₁	1324	1257	5.48
8	A₁	1120	1063	0.40
9	A₁	1025	973	2.86
10	A₁	726	689	0.00
11	A₁	337	320	0.57
12	A₁	138	131	0.20
13	A₂	3177	3016	0.00
14	A₂	3133	2974	0.00
15	A₂	1521	1444	0.00
16	A₂	1279	1215	0.00
17	A₂	1049	996	0.00
18	A₂	789	749	0.00
19	A₂	265	251	0.00
20	A₂	82	78	0.00
21	B₁	3176	3015	34.19
22	B₁	3126	2968	15.59
23	B₁	1520	1444	17.38
24	B₁	1284	1219	0.00
25	B₁	1071	1017	0.05
26	B₁	808	767	5.97
27	B₁	261	248	0.29
28	B₁	61	58	0.74
29	B₂	3171	3011	10.54
30	B₂	3097	2941	23.28
31	B₂	3095	2938	17.98
32	B₂	1529	1452	0.77
33	B₂	1502	1426	7.44
34	B₂	1420	1348	3.96
35	B₂	1292	1226	36.11
36	B₂	1073	1019	1.78
37	B₂	1019	968	4.95
38	B₂	733	696	0.48
39	B₂	338	321	0.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.451
C2	0.000	1.390	-0.627
C3	0.000	-1.390	-0.627
C4	0.000	2.654	0.225
C5	0.000	-2.654	0.225
H6	0.864	1.374	-1.238
H7	-0.864	1.374	-1.238
H8	0.864	-1.374	-1.238
H9	-0.864	-1.374	-1.238
H10	0.000	3.506	-0.408
H11	0.000	-3.506	-0.408
H12	-0.866	2.669	0.844
H13	0.866	2.669	0.844
H14	0.866	-2.669	0.844
H15	-0.866	-2.669	0.844

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7591	1.7591	2.6636	2.6636	2.3429	2.3429	2.3429	2.3429	3.6098	3.6098	2.8340	2.8340	2.8340	2.8340
C2	1.7591		2.7807	1.5238	4.1330	1.0590	1.0590	2.9605	2.9605	2.1270	4.9014	2.1334	2.1334	4.4042	4.4042
C3	1.7591	2.7807		4.1330	1.5238	2.9605	2.9605	1.0590	1.0590	4.9014	2.1270	4.4042	4.4042	2.1334	2.1334
C4	2.6636	1.5238	4.1330		5.3080	2.1273	2.1273	4.3721	4.3721	1.0614	6.1925	1.0653	1.0653	5.4290	5.4290
C5	2.6636	4.1330	1.5238	5.3080		4.3721	4.3721	2.1273	2.1273	6.1925	1.0614	5.4290	5.4290	1.0653	1.0653
H6	2.3429	1.0590	2.9605	2.1273	4.3721		1.7289	2.7487	3.2472	2.4456	5.0255	3.0018	2.4525	4.5486	4.8668
H7	2.3429	1.0590	2.9605	2.1273	4.3721	1.7289		3.2472	2.7487	2.4456	5.0255	2.4525	3.0018	4.8668	4.5486
H8	2.3429	2.9605	1.0590	4.3721	2.1273	2.7487	3.2472		1.7289	5.0255	2.4456	4.8668	4.5486	2.4525	3.0018
H9	2.3429	2.9605	1.0590	4.3721	2.1273	3.2472	2.7487	1.7289		5.0255	2.4456	4.5486	4.8668	3.0018	2.4525
H10	3.6098	2.1270	4.9014	1.0614	6.1925	2.4456	2.4456	5.0255	5.0255		7.0122	1.7377	1.7377	6.3606	6.3606
H11	3.6098	4.9014	2.1270	6.1925	1.0614	5.0255	5.0255	2.4456	2.4456	7.0122		6.3606	6.3606	1.7377	1.7377
H12	2.8340	2.1334	4.4042	1.0653	5.4290	3.0018	2.4525	4.8668	4.5486	1.7377	6.3606		1.7329	5.6131	5.3389
H13	2.8340	2.1334	4.4042	1.0653	5.4290	2.4525	3.0018	4.5486	4.8668	1.7377	6.3606	1.7329		5.3389	5.6131
H14	2.8340	4.4042	2.1334	5.4290	1.0653	4.5486	4.8668	2.4525	3.0018	6.3606	1.7377	5.6131	5.3389		1.7329
H15	2.8340	4.4042	2.1334	5.4290	1.0653	4.8668	4.5486	3.0018	2.4525	6.3606	1.7377	5.3389	5.6131	1.7329

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.246	S1	C2	H6	109.986
S1	C2	H7	109.986	S1	C3	C5	108.246
S1	C3	H8	109.986	S1	C3	H9	109.986
C2	S1	C3	104.444	C2	C4	H10	109.424
C2	C4	H12	109.699	C2	C4	H13	109.699
C3	C5	H11	109.424	C3	C5	H14	109.699
C3	C5	H15	109.699	C4	C2	H6	109.588
C4	C2	H7	109.588	C5	C3	H8	109.588
C5	C3	H9	109.588	H6	C2	H7	109.429
H8	C3	H9	109.429	H10	C4	H12	109.580
H10	C4	H13	109.580	H11	C5	H14	109.580
H11	C5	H15	109.580	H12	C4	H13	108.844
H14	C5	H15	108.844

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

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