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	hartrees
Energy at 0K	-556.214088
Energy at 298.15K	-556.224445
Nuclear repulsion energy	231.504893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3022	32.89
2	A₁	2992	2949	3.33
3	A₁	2975	2932	59.44
4	A₁	1488	1467	4.13
5	A₁	1472	1451	0.59
6	A₁	1390	1370	1.74
7	A₁	1288	1269	12.23
8	A₁	1082	1067	0.11
9	A₁	985	971	3.31
10	A₁	679	670	0.01
11	A₁	321	316	0.99
12	A₁	131	129	0.33
13	A₂	3074	3030	0.00
14	A₂	3023	2980	0.00
15	A₂	1475	1454	0.00
16	A₂	1237	1219	0.00
17	A₂	1013	998	0.00
18	A₂	772	761	0.00
19	A₂	248	245	0.00
20	A₂	79	78	0.00
21	B₁	3074	3030	48.44
22	B₁	3017	2974	26.34
23	B₁	1475	1454	16.41
24	B₁	1241	1224	0.09
25	B₁	1037	1022	0.11
26	B₁	788	777	11.49
27	B₁	245	242	0.21
28	B₁	52	51	0.84
29	B₂	3066	3022	10.43
30	B₂	2991	2949	46.57
31	B₂	2976	2934	1.99
32	B₂	1488	1466	0.91
33	B₂	1464	1443	10.20
34	B₂	1387	1367	4.31
35	B₂	1249	1231	54.51
36	B₂	1035	1020	4.06
37	B₂	981	967	7.71
38	B₂	677	668	1.34
39	B₂	324	319	1.15

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.562
C2	0.000	1.404	-0.624
C3	0.000	-1.404	-0.624
C4	0.000	2.731	0.135
C5	0.000	-2.731	0.135
H6	0.893	1.327	-1.270
H7	-0.893	1.327	-1.270
H8	0.893	-1.327	-1.270
H9	-0.893	-1.327	-1.270
H10	0.000	3.576	-0.575
H11	0.000	-3.576	-0.575
H12	-0.893	2.824	0.777
H13	0.893	2.824	0.777
H14	0.893	-2.824	0.777
H15	-0.893	-2.824	0.777

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8376	1.8376	2.7643	2.7643	2.4321	2.4321	2.4321	2.4321	3.7524	3.7524	2.9696	2.9696	2.9696	2.9696
C2	1.8376		2.8076	1.5294	4.2042	1.1053	1.1053	2.9448	2.9448	2.1730	4.9802	2.1854	2.1854	4.5424	4.5424
C3	1.8376	2.8076		4.2042	1.5294	2.9448	2.9448	1.1053	1.1053	4.9802	2.1730	4.5424	4.5424	2.1854	2.1854
C4	2.7643	1.5294	4.2042		5.4625	2.1786	2.1786	4.3866	4.3866	1.1036	6.3473	1.1030	1.1030	5.6630	5.6630
C5	2.7643	4.2042	1.5294	5.4625		4.3866	4.3866	2.1786	2.1786	6.3473	1.1036	5.6630	5.6630	1.1030	1.1030
H6	2.4321	1.1053	2.9448	2.1786	4.3866		1.7867	2.6537	3.1992	2.5183	5.0321	3.1018	2.5361	4.6282	4.9609
H7	2.4321	1.1053	2.9448	2.1786	4.3866	1.7867		3.1992	2.6537	2.5183	5.0321	2.5361	3.1018	4.9609	4.6282
H8	2.4321	2.9448	1.1053	4.3866	2.1786	2.6537	3.1992		1.7867	5.0321	2.5183	4.9609	4.6282	2.5361	3.1018
H9	2.4321	2.9448	1.1053	4.3866	2.1786	3.1992	2.6537	1.7867		5.0321	2.5183	4.6282	4.9609	3.1018	2.5361
H10	3.7524	2.1730	4.9802	1.1036	6.3473	2.5183	2.5183	5.0321	5.0321		7.1524	1.7855	1.7855	6.6020	6.6020
H11	3.7524	4.9802	2.1730	6.3473	1.1036	5.0321	5.0321	2.5183	2.5183	7.1524		6.6020	6.6020	1.7855	1.7855
H12	2.9696	2.1854	4.5424	1.1030	5.6630	3.1018	2.5361	4.9609	4.6282	1.7855	6.6020		1.7851	5.9236	5.6482
H13	2.9696	2.1854	4.5424	1.1030	5.6630	2.5361	3.1018	4.6282	4.9609	1.7855	6.6020	1.7851		5.6482	5.9236
H14	2.9696	4.5424	2.1854	5.6630	1.1030	4.6282	4.9609	2.5361	3.1018	6.6020	1.7855	5.9236	5.6482		1.7851
H15	2.9696	4.5424	2.1854	5.6630	1.1030	4.9609	4.6282	3.1018	2.5361	6.6020	1.7855	5.6482	5.9236	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.038	S1	C2	H6	108.914
S1	C2	H7	108.914	S1	C3	C5	110.038
S1	C3	H8	108.914	S1	C3	H9	108.914
C2	S1	C3	99.624	C2	C4	H10	110.189
C2	C4	H12	111.209	C2	C4	H13	111.209
C3	C5	H11	110.189	C3	C5	H14	111.209
C3	C5	H15	111.209	C4	C2	H6	110.533
C4	C2	H7	110.533	C5	C3	H8	110.533
C5	C3	H9	110.533	H6	C2	H7	107.853
H8	C3	H9	107.853	H10	C4	H12	108.033
H10	C4	H13	108.033	H11	C5	H14	108.033
H11	C5	H15	108.033	H12	C4	H13	108.046
H14	C5	H15	108.046

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

using model chemistry: PBEPBE/6-31G*

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	S	0.091
2	C	-0.432
3	C	-0.432
4	C	-0.495
5	C	-0.495
6	H	0.179
7	H	0.179
8	H	0.179
9	H	0.179
10	H	0.166
11	H	0.166
12	H	0.179
13	H	0.179
14	H	0.179
15	H	0.179

<r²>	228.080
(<r²>)^1/2	15.102

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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