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	hartrees
Energy at 0K	-555.545451
Energy at 298.15K	-555.556114
HF Energy	-554.855065
Nuclear repulsion energy	233.894756

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3013	30.07
2	A₁	3084	2931	0.62
3	A₁	3079	2926	60.74
4	A₁	1543	1467	6.55
5	A₁	1529	1453	0.29
6	A₁	1451	1379	3.44
7	A₁	1369	1301	16.63
8	A₁	1128	1072	0.41
9	A₁	1029	978	3.26
10	A₁	732	695	0.00
11	A₁	342	325	1.00
12	A₁	146	138	0.23
13	A₂	3181	3023	0.00
14	A₂	3139	2983	0.00
15	A₂	1533	1457	0.00
16	A₂	1295	1231	0.00
17	A₂	1077	1024	0.00
18	A₂	805	765	0.00
19	A₂	266	253	0.00
20	A₂	72	68	0.00
21	B₁	3180	3022	45.94
22	B₁	3133	2977	21.83
23	B₁	1533	1456	21.89
24	B₁	1304	1239	0.30
25	B₁	1103	1048	1.78
26	B₁	825	784	12.84
27	B₁	263	250	0.19
28	B₁	57	54	0.97
29	B₂	3171	3014	11.90
30	B₂	3084	2930	42.48
31	B₂	3081	2928	2.29
32	B₂	1542	1466	0.90
33	B₂	1521	1445	9.14
34	B₂	1449	1377	8.74
35	B₂	1333	1267	33.16
36	B₂	1080	1026	3.79
37	B₂	1024	973	4.73
38	B₂	733	696	0.55
39	B₂	348	330	0.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.448
C2	0.000	1.394	-0.625
C3	0.000	-1.394	-0.625
C4	0.000	2.665	0.226
C5	0.000	-2.665	0.226
H6	0.865	1.378	-1.236
H7	-0.865	1.378	-1.236
H8	0.865	-1.378	-1.236
H9	-0.865	-1.378	-1.236
H10	0.000	3.516	-0.410
H11	0.000	-3.516	-0.410
H12	-0.867	2.686	0.846
H13	0.867	2.686	0.846
H14	0.867	-2.686	0.846
H15	-0.867	-2.686	0.846

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7588	1.7588	2.6746	2.6746	2.3414	2.3414	2.3414	2.3414	3.6187	3.6187	2.8502	2.8502	2.8502	2.8502
C2	1.7588		2.7881	1.5298	4.1476	1.0590	1.0590	2.9676	2.9676	2.1325	4.9144	2.1411	2.1411	4.4228	4.4228
C3	1.7588	2.7881		4.1476	1.5298	2.9676	2.9676	1.0590	1.0590	4.9144	2.1325	4.4228	4.4228	2.1411	2.1411
C4	2.6746	1.5298	4.1476		5.3308	2.1313	2.1313	4.3859	4.3859	1.0617	6.2137	1.0659	1.0659	5.4564	5.4564
C5	2.6746	4.1476	1.5298	5.3308		4.3859	4.3859	2.1313	2.1313	6.2137	1.0617	5.4564	5.4564	1.0659	1.0659
H6	2.3414	1.0590	2.9676	2.1313	4.3859		1.7291	2.7564	3.2539	2.4493	5.0379	3.0073	2.4590	4.5666	4.8837
H7	2.3414	1.0590	2.9676	2.1313	4.3859	1.7291		3.2539	2.7564	2.4493	5.0379	2.4590	3.0073	4.8837	4.5666
H8	2.3414	2.9676	1.0590	4.3859	2.1313	2.7564	3.2539		1.7291	5.0379	2.4493	4.8837	4.5666	2.4590	3.0073
H9	2.3414	2.9676	1.0590	4.3859	2.1313	3.2539	2.7564	1.7291		5.0379	2.4493	4.5666	4.8837	3.0073	2.4590
H10	3.6187	2.1325	4.9144	1.0617	6.2137	2.4493	2.4493	5.0379	5.0379		7.0314	1.7371	1.7371	6.3865	6.3865
H11	3.6187	4.9144	2.1325	6.2137	1.0617	5.0379	5.0379	2.4493	2.4493	7.0314		6.3865	6.3865	1.7371	1.7371
H12	2.8502	2.1411	4.4228	1.0659	5.4564	3.0073	2.4590	4.8837	4.5666	1.7371	6.3865		1.7332	5.6444	5.3717
H13	2.8502	2.1411	4.4228	1.0659	5.4564	2.4590	3.0073	4.5666	4.8837	1.7371	6.3865	1.7332		5.3717	5.6444
H14	2.8502	4.4228	2.1411	5.4564	1.0659	4.5666	4.8837	2.4590	3.0073	6.3865	1.7371	5.6444	5.3717		1.7332
H15	2.8502	4.4228	2.1411	5.4564	1.0659	4.8837	4.5666	3.0073	2.4590	6.3865	1.7371	5.3717	5.6444	1.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.637	S1	C2	H6	109.888
S1	C2	H7	109.888	S1	C3	C5	108.637
S1	C3	H8	109.888	S1	C3	H9	109.888
C2	S1	C3	104.856	C2	C4	H10	109.420
C2	C4	H12	109.854	C2	C4	H13	109.854
C3	C5	H11	109.420	C3	C5	H14	109.854
C3	C5	H15	109.854	C4	C2	H6	109.481
C4	C2	H7	109.481	C5	C3	H8	109.481
C5	C3	H9	109.481	H6	C2	H7	109.451
H8	C3	H9	109.451	H10	C4	H12	109.461
H10	C4	H13	109.461	H11	C5	H14	109.461
H11	C5	H15	109.461	H12	C4	H13	108.775
H14	C5	H15	108.775

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

using model chemistry: MP2/6-311G*

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

using model chemistry: MP2/6-311G*

States and conformations

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