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	hartrees
Energy at 0K	-556.642557
Energy at 298.15K	-556.653043
Nuclear repulsion energy	231.768986

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2990	42.26
2	A₁	3055	2927	0.75
3	A₁	3048	2920	60.17
4	A₁	1535	1471	2.92
5	A₁	1522	1458	1.03
6	A₁	1442	1381	1.19
7	A₁	1340	1284	12.93
8	A₁	1111	1064	0.11
9	A₁	1002	960	3.09
10	A₁	691	662	0.06
11	A₁	327	313	0.93
12	A₁	139	133	0.30
13	A₂	3133	3001	0.00
14	A₂	3092	2962	0.00
15	A₂	1524	1460	0.00
16	A₂	1279	1226	0.00
17	A₂	1049	1005	0.00
18	A₂	794	760	0.00
19	A₂	250	240	0.00
20	A₂	82	78	0.00
21	B₁	3132	3000	62.80
22	B₁	3088	2959	23.25
23	B₁	1524	1460	13.73
24	B₁	1285	1231	0.02
25	B₁	1072	1027	0.10
26	B₁	810	776	8.86
27	B₁	247	236	0.24
28	B₁	55	53	0.81
29	B₂	3121	2990	12.12
30	B₂	3055	2926	52.19
31	B₂	3049	2921	1.38
32	B₂	1535	1470	0.32
33	B₂	1515	1451	10.24
34	B₂	1440	1379	2.06
35	B₂	1302	1247	59.49
36	B₂	1061	1017	4.95
37	B₂	999	957	4.27
38	B₂	686	658	2.04
39	B₂	336	322	1.08

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.561
C2	0.000	1.406	-0.622
C3	0.000	-1.406	-0.622
C4	0.000	2.734	0.134
C5	0.000	-2.734	0.134
H6	0.886	1.331	-1.263
H7	-0.886	1.331	-1.263
H8	0.886	-1.331	-1.263
H9	-0.886	-1.331	-1.263
H10	0.000	3.572	-0.573
H11	0.000	-3.572	-0.573
H12	-0.886	2.828	0.771
H13	0.886	2.828	0.771
H14	0.886	-2.828	0.771
H15	-0.886	-2.828	0.771

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8379	1.8379	2.7674	2.7674	2.4254	2.4254	2.4254	2.4254	3.7473	3.7473	2.9708	2.9708	2.9708	2.9708
C2	1.8379		2.8129	1.5284	4.2094	1.0963	1.0963	2.9475	2.9475	2.1659	4.9785	2.1786	2.1786	4.5448	4.5448
C3	1.8379	2.8129		4.2094	1.5284	2.9475	2.9475	1.0963	1.0963	4.9785	2.1659	4.5448	4.5448	2.1786	2.1786
C4	2.7674	1.5284	4.2094		5.4687	2.1700	2.1700	4.3889	4.3889	1.0960	6.3456	1.0951	1.0951	5.6681	5.6681
C5	2.7674	4.2094	1.5284	5.4687		4.3889	4.3889	2.1700	2.1700	6.3456	1.0960	5.6681	5.6681	1.0951	1.0951
H6	2.4254	1.0963	2.9475	2.1700	4.3889		1.7726	2.6613	3.1976	2.5070	5.0295	3.0855	2.5254	4.6291	4.9569
H7	2.4254	1.0963	2.9475	2.1700	4.3889	1.7726		3.1976	2.6613	2.5070	5.0295	2.5254	3.0855	4.9569	4.6291
H8	2.4254	2.9475	1.0963	4.3889	2.1700	2.6613	3.1976		1.7726	5.0295	2.5070	4.9569	4.6291	2.5254	3.0855
H9	2.4254	2.9475	1.0963	4.3889	2.1700	3.1976	2.6613	1.7726		5.0295	2.5070	4.6291	4.9569	3.0855	2.5254
H10	3.7473	2.1659	4.9785	1.0960	6.3456	2.5070	2.5070	5.0295	5.0295		7.1436	1.7730	1.7730	6.5988	6.5988
H11	3.7473	4.9785	2.1659	6.3456	1.0960	5.0295	5.0295	2.5070	2.5070	7.1436		6.5988	6.5988	1.7730	1.7730
H12	2.9708	2.1786	4.5448	1.0951	5.6681	3.0855	2.5254	4.9569	4.6291	1.7730	6.5988		1.7729	5.9268	5.6554
H13	2.9708	2.1786	4.5448	1.0951	5.6681	2.5254	3.0855	4.6291	4.9569	1.7730	6.5988	1.7729		5.6554	5.9268
H14	2.9708	4.5448	2.1786	5.6681	1.0951	4.6291	4.9569	2.5254	3.0855	6.5988	1.7730	5.9268	5.6554		1.7729
H15	2.9708	4.5448	2.1786	5.6681	1.0951	4.9569	4.6291	3.0855	2.5254	6.5988	1.7730	5.6554	5.9268	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.247	S1	C2	H6	108.862
S1	C2	H7	108.862	S1	C3	C5	110.247
S1	C3	H8	108.862	S1	C3	H9	108.862
C2	S1	C3	99.860	C2	C4	H10	110.145
C2	C4	H12	111.210	C2	C4	H13	111.210
C3	C5	H11	110.145	C3	C5	H14	111.210
C3	C5	H15	111.210	C4	C2	H6	110.456
C4	C2	H7	110.456	C5	C3	H8	110.456
C5	C3	H9	110.456	H6	C2	H7	107.896
H8	C3	H9	107.896	H10	C4	H12	108.036
H10	C4	H13	108.036	H11	C5	H14	108.036
H11	C5	H15	108.036	H12	C4	H13	108.084
H14	C5	H15	108.084

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

using model chemistry: B3LYPultrafine/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	0.078
2	C	-0.392
3	C	-0.392
4	C	-0.454
5	C	-0.454
6	H	0.164
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.151
11	H	0.151
12	H	0.164
13	H	0.164
14	H	0.164
15	H	0.164

<r²>	228.273
(<r²>)^1/2	15.109

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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