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	hartrees
Energy at 0K	-556.723839
Energy at 298.15K	-556.734309
HF Energy	-556.723839
Nuclear repulsion energy	231.920117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3097	2990	43.63
2	A₁	3036	2931	16.27
3	A₁	3035	2930	43.74
4	A₁	1509	1456	4.92
5	A₁	1497	1445	0.00
6	A₁	1422	1373	3.19
7	A₁	1322	1276	10.25
8	A₁	1101	1063	0.15
9	A₁	994	960	3.21
10	A₁	683	660	0.25
11	A₁	325	314	0.65
12	A₁	137	132	0.19
13	A₂	3110	3002	0.00
14	A₂	3077	2971	0.00
15	A₂	1497	1445	0.00
16	A₂	1268	1224	0.00
17	A₂	1035	999	0.00
18	A₂	788	760	0.00
19	A₂	245	237	0.00
20	A₂	74	72	0.00
21	B₁	3108	3001	65.78
22	B₁	3073	2967	15.66
23	B₁	1497	1445	19.60
24	B₁	1272	1228	0.01
25	B₁	1055	1019	0.08
26	B₁	806	778	6.51
27	B₁	243	235	0.30
28	B₁	53	51	0.81
29	B₂	3097	2990	10.83
30	B₂	3036	2931	0.01
31	B₂	3035	2930	56.36
32	B₂	1508	1456	0.57
33	B₂	1490	1439	7.49
34	B₂	1420	1371	4.37
35	B₂	1285	1240	52.53
36	B₂	1051	1015	3.10
37	B₂	991	956	5.27
38	B₂	677	654	2.37
39	B₂	335	324	1.25

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.565
C2	0.000	1.408	-0.622
C3	0.000	-1.408	-0.622
C4	0.000	2.733	0.130
C5	0.000	-2.733	0.130
H6	0.885	1.327	-1.257
H7	-0.885	1.327	-1.257
H8	0.885	-1.327	-1.257
H9	-0.885	-1.327	-1.257
H10	0.000	3.567	-0.577
H11	0.000	-3.567	-0.577
H12	-0.884	2.829	0.763
H13	0.884	2.829	0.763
H14	0.884	-2.829	0.763
H15	-0.884	-2.829	0.763

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8417	1.8417	2.7679	2.7679	2.4216	2.4216	2.4216	2.4216	3.7450	3.7450	2.9707	2.9707	2.9707	2.9707
C2	1.8417		2.8162	1.5237	4.2092	1.0919	1.0919	2.9441	2.9441	2.1591	4.9750	2.1725	2.1725	4.5449	4.5449
C3	1.8417	2.8162		4.2092	1.5237	2.9441	2.9441	1.0919	1.0919	4.9750	2.1591	4.5449	4.5449	2.1725	2.1725
C4	2.7679	1.5237	4.2092		5.4668	2.1641	2.1641	4.3811	4.3811	1.0925	6.3396	1.0915	1.0915	5.6680	5.6680
C5	2.7679	4.2092	1.5237	5.4668		4.3811	4.3811	2.1641	2.1641	6.3396	1.0925	5.6680	5.6680	1.0915	1.0915
H6	2.4216	1.0919	2.9441	2.1641	4.3811		1.7691	2.6544	3.1899	2.5022	5.0195	3.0765	2.5177	4.6216	4.9483
H7	2.4216	1.0919	2.9441	2.1641	4.3811	1.7691		3.1899	2.6544	2.5022	5.0195	2.5177	3.0765	4.9483	4.6216
H8	2.4216	2.9441	1.0919	4.3811	2.1641	2.6544	3.1899		1.7691	5.0195	2.5022	4.9483	4.6216	2.5177	3.0765
H9	2.4216	2.9441	1.0919	4.3811	2.1641	3.1899	2.6544	1.7691		5.0195	2.5022	4.6216	4.9483	3.0765	2.5177
H10	3.7450	2.1591	4.9750	1.0925	6.3396	2.5022	2.5022	5.0195	5.0195		7.1334	1.7664	1.7664	6.5944	6.5944
H11	3.7450	4.9750	2.1591	6.3396	1.0925	5.0195	5.0195	2.5022	2.5022	7.1334		6.5944	6.5944	1.7664	1.7664
H12	2.9707	2.1725	4.5449	1.0915	5.6680	3.0765	2.5177	4.9483	4.6216	1.7664	6.5944		1.7671	5.9282	5.6587
H13	2.9707	2.1725	4.5449	1.0915	5.6680	2.5177	3.0765	4.6216	4.9483	1.7664	6.5944	1.7671		5.6587	5.9282
H14	2.9707	4.5449	2.1725	5.6680	1.0915	4.6216	4.9483	2.5177	3.0765	6.5944	1.7664	5.9282	5.6587		1.7671
H15	2.9707	4.5449	2.1725	5.6680	1.0915	4.9483	4.6216	3.0765	2.5177	6.5944	1.7664	5.6587	5.9282	1.7671

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.306	S1	C2	H6	108.555
S1	C2	H7	108.555	S1	C3	C5	110.306
S1	C3	H8	108.555	S1	C3	H9	108.555
C2	S1	C3	99.739	C2	C4	H10	110.145
C2	C4	H12	111.277	C2	C4	H13	111.277
C3	C5	H11	110.145	C3	C5	H14	111.277
C3	C5	H15	111.277	C4	C2	H6	110.575
C4	C2	H7	110.575	C5	C3	H8	110.575
C5	C3	H9	110.575	H6	C2	H7	108.205
H8	C3	H9	108.205	H10	C4	H12	107.962
H10	C4	H13	107.962	H11	C5	H14	107.962
H11	C5	H15	107.962	H12	C4	H13	108.090
H14	C5	H15	108.090

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

using model chemistry: B3LYP/TZVP

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	-0.025
2	C	-0.267
3	C	-0.267
4	C	-0.353
5	C	-0.353
6	H	0.131
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.120
11	H	0.120
12	H	0.124
13	H	0.124
14	H	0.124
15	H	0.124

<r²>	228.655
(<r²>)^1/2	15.121

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

using model chemistry: B3LYP/TZVP

States and conformations

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