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	hartrees
Energy at 0K	-556.578734
Energy at 298.15K	-556.589127
Nuclear repulsion energy	228.089483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	3002	48.93
2	A₁	3069	2952	44.30
3	A₁	3049	2933	4.19
4	A₁	1550	1491	7.17
5	A₁	1535	1477	0.01
6	A₁	1464	1408	4.65
7	A₁	1345	1294	14.54
8	A₁	1120	1078	0.00
9	A₁	1017	978	4.79
10	A₁	646	621	0.10
11	A₁	314	302	1.24
12	A₁	131	126	0.44
13	A₂	3145	3025	0.00
14	A₂	3118	3000	0.00
15	A₂	1538	1480	0.00
16	A₂	1292	1243	0.00
17	A₂	1056	1016	0.00
18	A₂	810	779	0.00
19	A₂	242	233	0.00
20	A₂	67	64	0.00
21	B₁	3144	3024	85.97
22	B₁	3117	2998	3.12
23	B₁	1538	1480	17.99
24	B₁	1297	1248	0.14
25	B₁	1073	1033	0.02
26	B₁	826	794	12.68
27	B₁	241	232	0.19
28	B₁	44	43	0.86
29	B₂	3121	3003	10.27
30	B₂	3069	2953	1.50
31	B₂	3049	2933	57.81
32	B₂	1549	1491	1.46
33	B₂	1528	1470	10.44
34	B₂	1464	1408	6.01
35	B₂	1305	1255	62.01
36	B₂	1077	1036	5.81
37	B₂	1013	975	9.81
38	B₂	636	612	6.57
39	B₂	335	322	2.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.593
C2	0.000	1.450	-0.640
C3	0.000	-1.450	-0.640
C4	0.000	2.775	0.119
C5	0.000	-2.775	0.119
H6	0.890	1.353	-1.270
H7	-0.890	1.353	-1.270
H8	0.890	-1.353	-1.270
H9	-0.890	-1.353	-1.270
H10	0.000	3.614	-0.587
H11	0.000	-3.614	-0.587
H12	-0.887	2.868	0.755
H13	0.887	2.868	0.755
H14	0.887	-2.868	0.755
H15	-0.887	-2.868	0.755

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9036	1.9036	2.8155	2.8155	2.4684	2.4684	2.4684	2.4684	3.8023	3.8023	3.0059	3.0059	3.0059	3.0059
C2	1.9036		2.8999	1.5275	4.2930	1.0946	1.0946	3.0074	3.0074	2.1651	5.0647	2.1778	2.1778	4.6232	4.6232
C3	1.9036	2.8999		4.2930	1.5275	3.0074	3.0074	1.0946	1.0946	5.0647	2.1651	4.6232	4.6232	2.1778	2.1778
C4	2.8155	1.5275	4.2930		5.5506	2.1783	2.1783	4.4456	4.4456	1.0969	6.4287	1.0951	1.0951	5.7474	5.7474
C5	2.8155	4.2930	1.5275	5.5506		4.4456	4.4456	2.1783	2.1783	6.4287	1.0969	5.7474	5.7474	1.0951	1.0951
H6	2.4684	1.0946	3.0074	2.1783	4.4456		1.7802	2.7056	3.2388	2.5245	5.0923	3.0906	2.5289	4.6811	5.0069
H7	2.4684	1.0946	3.0074	2.1783	4.4456	1.7802		3.2388	2.7056	2.5245	5.0923	2.5289	3.0906	5.0069	4.6811
H8	2.4684	3.0074	1.0946	4.4456	2.1783	2.7056	3.2388		1.7802	5.0923	2.5245	5.0069	4.6811	2.5289	3.0906
H9	2.4684	3.0074	1.0946	4.4456	2.1783	3.2388	2.7056	1.7802		5.0923	2.5245	4.6811	5.0069	3.0906	2.5289
H10	3.8023	2.1651	5.0647	1.0969	6.4287	2.5245	2.5245	5.0923	5.0923		7.2289	1.7737	1.7737	6.6787	6.6787
H11	3.8023	5.0647	2.1651	6.4287	1.0969	5.0923	5.0923	2.5245	2.5245	7.2289		6.6787	6.6787	1.7737	1.7737
H12	3.0059	2.1778	4.6232	1.0951	5.7474	3.0906	2.5289	5.0069	4.6811	1.7737	6.6787		1.7733	6.0030	5.7351
H13	3.0059	2.1778	4.6232	1.0951	5.7474	2.5289	3.0906	4.6811	5.0069	1.7737	6.6787	1.7733		5.7351	6.0030
H14	3.0059	4.6232	2.1778	5.7474	1.0951	4.6811	5.0069	2.5289	3.0906	6.6787	1.7737	6.0030	5.7351		1.7733
H15	3.0059	4.6232	2.1778	5.7474	1.0951	5.0069	4.6811	3.0906	2.5289	6.6787	1.7737	5.7351	6.0030	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.804	S1	C2	H6	107.763
S1	C2	H7	107.763	S1	C3	C5	109.804
S1	C3	H8	107.763	S1	C3	H9	107.763
C2	S1	C3	99.230	C2	C4	H10	110.096
C2	C4	H12	111.213	C2	C4	H13	111.213
C3	C5	H11	110.096	C3	C5	H14	111.213
C3	C5	H15	111.213	C4	C2	H6	111.282
C4	C2	H7	111.282	C5	C3	H8	111.282
C5	C3	H9	111.282	H6	C2	H7	108.818
H8	C3	H9	108.818	H10	C4	H12	108.036
H10	C4	H13	108.036	H11	C5	H14	108.036
H11	C5	H15	108.036	H12	C4	H13	108.127
H14	C5	H15	108.127

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

using model chemistry: B3LYP/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	0.170
2	C	-0.457
3	C	-0.457
4	C	-0.407
5	C	-0.407
6	H	0.163
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.142
11	H	0.142
12	H	0.156
13	H	0.156
14	H	0.156
15	H	0.156

<r²>	235.180
(<r²>)^1/2	15.336

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

using model chemistry: B3LYP/6-31G

States and conformations

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