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	hartrees
Energy at 0K	-556.233594
Energy at 298.15K	-556.243940
Nuclear repulsion energy	231.430643

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3024	33.34
2	A₁	2982	2948	3.39
3	A₁	2969	2935	66.29
4	A₁	1461	1444	6.12
5	A₁	1445	1428	0.02
6	A₁	1368	1352	2.44
7	A₁	1272	1258	12.50
8	A₁	1071	1059	0.26
9	A₁	978	967	3.85
10	A₁	675	668	0.01
11	A₁	320	317	0.94
12	A₁	132	130	0.25
13	A₂	3067	3032	0.00
14	A₂	3020	2986	0.00
15	A₂	1449	1433	0.00
16	A₂	1219	1206	0.00
17	A₂	1001	989	0.00
18	A₂	765	756	0.00
19	A₂	246	243	0.00
20	A₂	76	75	0.00
21	B₁	3067	3032	46.51
22	B₁	3013	2979	21.03
23	B₁	1449	1432	22.71
24	B₁	1224	1210	0.00
25	B₁	1023	1011	0.00
26	B₁	781	773	9.24
27	B₁	243	241	0.11
28	B₁	52	52	0.87
29	B₂	3059	3025	9.45
30	B₂	2982	2948	54.04
31	B₂	2971	2937	1.79
32	B₂	1460	1444	2.14
33	B₂	1438	1421	9.16
34	B₂	1365	1350	7.26
35	B₂	1234	1220	50.74
36	B₂	1025	1014	2.24
37	B₂	972	961	8.83
38	B₂	674	666	1.30
39	B₂	324	320	1.26

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.562
C2	0.000	1.405	-0.623
C3	0.000	-1.405	-0.623
C4	0.000	2.734	0.134
C5	0.000	-2.734	0.134
H6	0.894	1.327	-1.268
H7	-0.894	1.327	-1.268
H8	0.894	-1.327	-1.268
H9	-0.894	-1.327	-1.268
H10	0.000	3.577	-0.577
H11	0.000	-3.577	-0.577
H12	-0.892	2.829	0.775
H13	0.892	2.829	0.775
H14	0.892	-2.829	0.775
H15	-0.892	-2.829	0.775

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8378	1.8378	2.7673	2.7673	2.4305	2.4305	2.4305	2.4305	3.7539	3.7539	2.9744	2.9744	2.9744	2.9744
C2	1.8378		2.8094	1.5299	4.2074	1.1047	1.1047	2.9456	2.9456	2.1726	4.9817	2.1862	2.1862	4.5472	4.5472
C3	1.8378	2.8094		4.2074	1.5299	2.9456	2.9456	1.1047	1.1047	4.9817	2.1726	4.5472	4.5472	2.1862	2.1862
C4	2.7673	1.5299	4.2074		5.4681	2.1781	2.1781	4.3882	4.3882	1.1030	6.3508	1.1024	1.1024	5.6709	5.6709
C5	2.7673	4.2074	1.5299	5.4681		4.3882	4.3882	2.1781	2.1781	6.3508	1.1030	5.6709	5.6709	1.1024	1.1024
H6	2.4305	1.1047	2.9456	2.1781	4.3882		1.7874	2.6540	3.1997	2.5173	5.0321	3.1013	2.5354	4.6311	4.9635
H7	2.4305	1.1047	2.9456	2.1781	4.3882	1.7874		3.1997	2.6540	2.5173	5.0321	2.5354	3.1013	4.9635	4.6311
H8	2.4305	2.9456	1.1047	4.3882	2.1781	2.6540	3.1997		1.7874	5.0321	2.5173	4.9635	4.6311	2.5354	3.1013
H9	2.4305	2.9456	1.1047	4.3882	2.1781	3.1997	2.6540	1.7874		5.0321	2.5173	4.6311	4.9635	3.1013	2.5354
H10	3.7539	2.1726	4.9817	1.1030	6.3508	2.5173	2.5173	5.0321	5.0321		7.1535	1.7840	1.7840	6.6078	6.6078
H11	3.7539	4.9817	2.1726	6.3508	1.1030	5.0321	5.0321	2.5173	2.5173	7.1535		6.6078	6.6078	1.7840	1.7840
H12	2.9744	2.1862	4.5472	1.1024	5.6709	3.1013	2.5354	4.9635	4.6311	1.7840	6.6078		1.7846	5.9336	5.6589
H13	2.9744	2.1862	4.5472	1.1024	5.6709	2.5354	3.1013	4.6311	4.9635	1.7840	6.6078	1.7846		5.6589	5.9336
H14	2.9744	4.5472	2.1862	5.6709	1.1024	4.6311	4.9635	2.5354	3.1013	6.6078	1.7840	5.9336	5.6589		1.7846
H15	2.9744	4.5472	2.1862	5.6709	1.1024	4.9635	4.6311	3.1013	2.5354	6.6078	1.7840	5.6589	5.9336	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.181	S1	C2	H6	108.817
S1	C2	H7	108.817	S1	C3	C5	110.181
S1	C3	H8	108.817	S1	C3	H9	108.817
C2	S1	C3	99.697	C2	C4	H10	110.153
C2	C4	H12	111.265	C2	C4	H13	111.265
C3	C5	H11	110.153	C3	C5	H14	111.265
C3	C5	H15	111.265	C4	C2	H6	110.485
C4	C2	H7	110.485	C5	C3	H8	110.485
C5	C3	H9	110.485	H6	C2	H7	107.998
H8	C3	H9	107.998	H10	C4	H12	107.978
H10	C4	H13	107.978	H11	C5	H14	107.978
H11	C5	H15	107.978	H12	C4	H13	108.073
H14	C5	H15	108.073

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

using model chemistry: PBEPBE/6-31+G**

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	-0.014
2	C	-0.209
3	C	-0.209
4	C	-0.721
5	C	-0.721
6	H	0.193
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.176
11	H	0.176
12	H	0.188
13	H	0.188
14	H	0.188
15	H	0.188

<r²>	229.061
(<r²>)^1/2	15.135

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

using model chemistry: PBEPBE/6-31+G**

States and conformations

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