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	hartrees
Energy at 0K	-556.214121
Energy at 298.15K	-556.224489
HF Energy	-556.214121
Nuclear repulsion energy	231.505913

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3016	32.88
2	A₁	2992	2943	3.30
3	A₁	2976	2927	59.35
4	A₁	1488	1463	4.07
5	A₁	1471	1447	0.61
6	A₁	1390	1367	1.69
7	A₁	1291	1270	12.25
8	A₁	1083	1065	0.11
9	A₁	986	970	3.36
10	A₁	680	669	0.01
11	A₁	321	316	0.99
12	A₁	134	132	0.33
13	A₂	3075	3024	0.00
14	A₂	3024	2974	0.00
15	A₂	1475	1451	0.00
16	A₂	1237	1216	0.00
17	A₂	1014	998	0.00
18	A₂	771	758	0.00
19	A₂	248	244	0.00
20	A₂	80	79	0.00
21	B₁	3074	3023	48.51
22	B₁	3018	2968	26.19
23	B₁	1475	1450	16.43
24	B₁	1242	1222	0.09
25	B₁	1039	1022	0.11
26	B₁	787	774	11.53
27	B₁	245	241	0.21
28	B₁	53	52	0.83
29	B₂	3066	3016	10.45
30	B₂	2992	2942	46.55
31	B₂	2977	2928	1.95
32	B₂	1487	1463	0.91
33	B₂	1463	1439	10.33
34	B₂	1388	1365	4.45
35	B₂	1252	1231	54.22
36	B₂	1036	1019	4.14
37	B₂	981	965	7.79
38	B₂	678	666	1.33
39	B₂	325	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	0.776
H13	0.893	2.824	0.776
H14	0.893	-2.824	0.776
H15	-0.893	-2.824	0.776

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8377	1.8377	2.7644	2.7644	2.4320	2.4320	2.4320	2.4320	3.7524	3.7524	2.9696	2.9696	2.9696	2.9696
C2	1.8377		2.8077	1.5293	4.2042	1.1052	1.1052	2.9448	2.9448	2.1729	4.9802	2.1853	2.1853	4.5425	4.5425
C3	1.8377	2.8077		4.2042	1.5293	2.9448	2.9448	1.1052	1.1052	4.9802	2.1729	4.5425	4.5425	2.1853	2.1853
C4	2.7644	1.5293	4.2042		5.4626	2.1785	2.1785	4.3865	4.3865	1.1035	6.3473	1.1029	1.1029	5.6631	5.6631
C5	2.7644	4.2042	1.5293	5.4626		4.3865	4.3865	2.1785	2.1785	6.3473	1.1035	5.6631	5.6631	1.1029	1.1029
H6	2.4320	1.1052	2.9448	2.1785	4.3865		1.7866	2.6535	3.1989	2.5182	5.0319	3.1016	2.5359	4.6281	4.9606
H7	2.4320	1.1052	2.9448	2.1785	4.3865	1.7866		3.1989	2.6535	2.5182	5.0319	2.5359	3.1016	4.9606	4.6281
H8	2.4320	2.9448	1.1052	4.3865	2.1785	2.6535	3.1989		1.7866	5.0319	2.5182	4.9606	4.6281	2.5359	3.1016
H9	2.4320	2.9448	1.1052	4.3865	2.1785	3.1989	2.6535	1.7866		5.0319	2.5182	4.6281	4.9606	3.1016	2.5359
H10	3.7524	2.1729	4.9802	1.1035	6.3473	2.5182	2.5182	5.0319	5.0319		7.1523	1.7854	1.7854	6.6020	6.6020
H11	3.7524	4.9802	2.1729	6.3473	1.1035	5.0319	5.0319	2.5182	2.5182	7.1523		6.6020	6.6020	1.7854	1.7854
H12	2.9696	2.1853	4.5425	1.1029	5.6631	3.1016	2.5359	4.9606	4.6281	1.7854	6.6020		1.7850	5.9237	5.6483
H13	2.9696	2.1853	4.5425	1.1029	5.6631	2.5359	3.1016	4.6281	4.9606	1.7854	6.6020	1.7850		5.6483	5.9237
H14	2.9696	4.5425	2.1853	5.6631	1.1029	4.6281	4.9606	2.5359	3.1016	6.6020	1.7854	5.9237	5.6483		1.7850
H15	2.9696	4.5425	2.1853	5.6631	1.1029	4.9606	4.6281	3.1016	2.5359	6.6020	1.7854	5.6483	5.9237	1.7850

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.041	S1	C2	H6	108.906
S1	C2	H7	108.906	S1	C3	C5	110.041
S1	C3	H8	108.906	S1	C3	H9	108.906
C2	S1	C3	99.621	C2	C4	H10	110.192
C2	C4	H12	111.208	C2	C4	H13	111.208
C3	C5	H11	110.192	C3	C5	H14	111.208
C3	C5	H15	111.208	C4	C2	H6	110.537
C4	C2	H7	110.537	C5	C3	H8	110.537
C5	C3	H9	110.537	H6	C2	H7	107.859
H8	C3	H9	107.859	H10	C4	H12	108.031
H10	C4	H13	108.031	H11	C5	H14	108.031
H11	C5	H15	108.031	H12	C4	H13	108.047
H14	C5	H15	108.047

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

using model chemistry: PBEPBEultrafine/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>	228.081
(<r²>)^1/2	15.102

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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