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	hartrees
Energy at 0K	-554.891069
Energy at 298.15K	-554.901909
Nuclear repulsion energy	234.189320

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3221	2927	64.66
2	A₁	3174	2884	43.30
3	A₁	3162	2873	14.16
4	A₁	1620	1472	4.35
5	A₁	1613	1466	0.17
6	A₁	1538	1397	1.33
7	A₁	1438	1307	8.57
8	A₁	1184	1076	0.07
9	A₁	1056	959	3.56
10	A₁	756	687	0.17
11	A₁	353	321	0.74
12	A₁	151	137	0.29
13	A₂	3236	2940	0.00
14	A₂	3207	2914	0.00
15	A₂	1611	1463	0.00
16	A₂	1368	1243	0.00
17	A₂	1121	1018	0.00
18	A₂	836	760	0.00
19	A₂	257	234	0.00
20	A₂	87	79	0.00
21	B₁	3235	2939	92.26
22	B₁	3206	2913	4.57
23	B₁	1610	1463	15.29
24	B₁	1375	1249	0.10
25	B₁	1144	1039	0.02
26	B₁	855	777	4.78
27	B₁	251	228	0.30
28	B₁	65	59	1.06
29	B₂	3221	2927	20.73
30	B₂	3171	2882	12.61
31	B₂	3161	2872	57.17
32	B₂	1619	1471	0.00
33	B₂	1607	1460	8.39
34	B₂	1535	1395	0.93
35	B₂	1403	1275	49.13
36	B₂	1127	1024	2.48
37	B₂	1053	956	2.25
38	B₂	755	686	3.03
39	B₂	362	329	0.88

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.540
C2	0.000	1.393	-0.614
C3	0.000	-1.393	-0.614
C4	0.000	2.714	0.144
C5	0.000	-2.714	0.144
H6	0.876	1.323	-1.246
H7	-0.876	1.323	-1.246
H8	0.876	-1.323	-1.246
H9	-0.876	-1.323	-1.246
H10	0.000	3.544	-0.553
H11	0.000	-3.544	-0.553
H12	-0.877	2.803	0.773
H13	0.877	2.803	0.773
H14	0.877	-2.803	0.773
H15	-0.877	-2.803	0.773

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8098	1.8098	2.7428	2.7428	2.3899	2.3899	2.3899	2.3899	3.7085	3.7085	2.9459	2.9459	2.9459	2.9459
C2	1.8098		2.7869	1.5230	4.1769	1.0827	1.0827	2.9237	2.9237	2.1510	4.9374	2.1635	2.1635	4.5058	4.5058
C3	1.8098	2.7869		4.1769	1.5230	2.9237	2.9237	1.0827	1.0827	4.9374	2.1510	4.5058	4.5058	2.1635	2.1635
C4	2.7428	1.5230	4.1769		5.4280	2.1531	2.1531	4.3591	4.3591	1.0838	6.2963	1.0830	1.0830	5.6213	5.6213
C5	2.7428	4.1769	1.5230	5.4280		4.3591	4.3591	2.1531	2.1531	6.2963	1.0838	5.6213	5.6213	1.0830	1.0830
H6	2.3899	1.0827	2.9237	2.1531	4.3591		1.7526	2.6466	3.1743	2.4855	4.9935	3.0564	2.5034	4.5937	4.9170
H7	2.3899	1.0827	2.9237	2.1531	4.3591	1.7526		3.1743	2.6466	2.4855	4.9935	2.5034	3.0564	4.9170	4.5937
H8	2.3899	2.9237	1.0827	4.3591	2.1531	2.6466	3.1743		1.7526	4.9935	2.4855	4.9170	4.5937	2.5034	3.0564
H9	2.3899	2.9237	1.0827	4.3591	2.1531	3.1743	2.6466	1.7526		4.9935	2.4855	4.5937	4.9170	3.0564	2.5034
H10	3.7085	2.1510	4.9374	1.0838	6.2963	2.4855	2.4855	4.9935	4.9935		7.0871	1.7544	1.7544	6.5424	6.5424
H11	3.7085	4.9374	2.1510	6.2963	1.0838	4.9935	4.9935	2.4855	2.4855	7.0871		6.5424	6.5424	1.7544	1.7544
H12	2.9459	2.1635	4.5058	1.0830	5.6213	3.0564	2.5034	4.9170	4.5937	1.7544	6.5424		1.7543	5.8734	5.6053
H13	2.9459	2.1635	4.5058	1.0830	5.6213	2.5034	3.0564	4.5937	4.9170	1.7544	6.5424	1.7543		5.6053	5.8734
H14	2.9459	4.5058	2.1635	5.6213	1.0830	4.5937	4.9170	2.5034	3.0564	6.5424	1.7544	5.8734	5.6053		1.7543
H15	2.9459	4.5058	2.1635	5.6213	1.0830	4.9170	4.5937	3.0564	2.5034	6.5424	1.7544	5.6053	5.8734	1.7543

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.475	S1	C2	H6	108.820
S1	C2	H7	108.820	S1	C3	C5	110.475
S1	C3	H8	108.820	S1	C3	H9	108.820
C2	S1	C3	100.700	C2	C4	H10	110.068
C2	C4	H12	111.116	C2	C4	H13	111.116
C3	C5	H11	110.068	C3	C5	H14	111.116
C3	C5	H15	111.116	C4	C2	H6	110.299
C4	C2	H7	110.299	C5	C3	H8	110.299
C5	C3	H9	110.299	H6	C2	H7	108.069
H8	C3	H9	108.069	H10	C4	H12	108.126
H10	C4	H13	108.126	H11	C5	H14	108.126
H11	C5	H15	108.126	H12	C4	H13	108.181
H14	C5	H15	108.181

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.392
2	C	-0.067
3	C	-0.067
4	C	-0.423
5	C	-0.423
6	H	0.136
7	H	0.136
8	H	0.136
9	H	0.136
10	H	0.122
11	H	0.122
12	H	0.146
13	H	0.146
14	H	0.146
15	H	0.146

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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