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	hartrees
Energy at 0K	-556.733500
Energy at 298.15K	-556.743959
Nuclear repulsion energy	232.967145

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3089	2987	37.73
2	A₁	3028	2929	1.04
3	A₁	3021	2921	57.08
4	A₁	1507	1457	5.14
5	A₁	1493	1443	0.07
6	A₁	1416	1369	2.63
7	A₁	1309	1266	5.80
8	A₁	1095	1059	0.05
9	A₁	990	958	3.62
10	A₁	688	665	0.01
11	A₁	327	317	0.68
12	A₁	136	132	0.28
13	A₂	3099	2997	0.00
14	A₂	3061	2960	0.00
15	A₂	1496	1446	0.00
16	A₂	1262	1221	0.00
17	A₂	1031	997	0.00
18	A₂	783	757	0.00
19	A₂	237	229	0.00
20	A₂	82	80	0.00
21	B₁	3098	2995	53.59
22	B₁	3056	2955	13.93
23	B₁	1495	1446	17.75
24	B₁	1266	1225	0.02
25	B₁	1052	1017	0.04
26	B₁	800	774	6.59
27	B₁	232	224	0.21
28	B₁	55	53	0.87
29	B₂	3089	2987	11.34
30	B₂	3028	2928	52.68
31	B₂	3022	2922	2.36
32	B₂	1506	1456	0.72
33	B₂	1486	1437	7.89
34	B₂	1414	1368	1.64
35	B₂	1275	1233	43.66
36	B₂	1044	1010	2.69
37	B₂	988	955	4.66
38	B₂	686	663	1.57
39	B₂	334	323	0.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.550
C2	0.000	1.400	-0.620
C3	0.000	-1.400	-0.620
C4	0.000	2.722	0.140
C5	0.000	-2.722	0.140
H6	0.883	1.324	-1.256
H7	-0.883	1.324	-1.256
H8	0.883	-1.324	-1.256
H9	-0.883	-1.324	-1.256
H10	0.000	3.559	-0.560
H11	0.000	-3.559	-0.560
H12	-0.882	2.813	0.774
H13	0.882	2.813	0.774
H14	0.882	-2.813	0.774
H15	-0.882	-2.813	0.774

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8247	1.8247	2.7528	2.7528	2.4073	2.4073	2.4073	2.4073	3.7281	3.7281	2.9568	2.9568	2.9568	2.9568
C2	1.8247		2.8003	1.5244	4.1915	1.0913	1.0913	2.9333	2.9333	2.1594	4.9593	2.1718	2.1718	4.5246	4.5246
C3	1.8247	2.8003		4.1915	1.5244	2.9333	2.9333	1.0913	1.0913	4.9593	2.1594	4.5246	4.5246	2.1718	2.1718
C4	2.7528	1.5244	4.1915		5.4440	2.1641	2.1641	4.3698	4.3698	1.0910	6.3196	1.0903	1.0903	5.6408	5.6408
C5	2.7528	4.1915	1.5244	5.4440		4.3698	4.3698	2.1641	2.1641	6.3196	1.0910	5.6408	5.6408	1.0903	1.0903
H6	2.4073	1.0913	2.9333	2.1641	4.3698		1.7663	2.6473	3.1825	2.5019	5.0101	3.0750	2.5177	4.6080	4.9346
H7	2.4073	1.0913	2.9333	2.1641	4.3698	1.7663		3.1825	2.6473	2.5019	5.0101	2.5177	3.0750	4.9346	4.6080
H8	2.4073	2.9333	1.0913	4.3698	2.1641	2.6473	3.1825		1.7663	5.0101	2.5019	4.9346	4.6080	2.5177	3.0750
H9	2.4073	2.9333	1.0913	4.3698	2.1641	3.1825	2.6473	1.7663		5.0101	2.5019	4.6080	4.9346	3.0750	2.5177
H10	3.7281	2.1594	4.9593	1.0910	6.3196	2.5019	2.5019	5.0101	5.0101		7.1175	1.7647	1.7647	6.5696	6.5696
H11	3.7281	4.9593	2.1594	6.3196	1.0910	5.0101	5.0101	2.5019	2.5019	7.1175		6.5696	6.5696	1.7647	1.7647
H12	2.9568	2.1718	4.5246	1.0903	5.6408	3.0750	2.5177	4.9346	4.6080	1.7647	6.5696		1.7645	5.8966	5.6264
H13	2.9568	2.1718	4.5246	1.0903	5.6408	2.5177	3.0750	4.6080	4.9346	1.7647	6.5696	1.7645		5.6264	5.8966
H14	2.9568	4.5246	2.1718	5.6408	1.0903	4.6080	4.9346	2.5177	3.0750	6.5696	1.7647	5.8966	5.6264		1.7645
H15	2.9568	4.5246	2.1718	5.6408	1.0903	4.9346	4.6080	3.0750	2.5177	6.5696	1.7647	5.6264	5.8966	1.7645

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.241	S1	C2	H6	108.672
S1	C2	H7	108.672	S1	C3	C5	110.241
S1	C3	H8	108.672	S1	C3	H9	108.672
C2	S1	C3	100.233	C2	C4	H10	110.206
C2	C4	H12	111.237	C2	C4	H13	111.237
C3	C5	H11	110.206	C3	C5	H14	111.237
C3	C5	H15	111.237	C4	C2	H6	110.567
C4	C2	H7	110.567	C5	C3	H8	110.567
C5	C3	H9	110.567	H6	C2	H7	108.056
H8	C3	H9	108.056	H10	C4	H12	107.998
H10	C4	H13	107.998	H11	C5	H14	107.998
H11	C5	H15	107.998	H12	C4	H13	108.038
H14	C5	H15	108.038

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

using model chemistry: B3LYP/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	-0.352
2	C	-0.105
3	C	-0.105
4	C	-0.525
5	C	-0.525
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.146
11	H	0.146
12	H	0.165
13	H	0.165
14	H	0.165
15	H	0.165

<r²>	226.875
(<r²>)^1/2	15.062

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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