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	hartrees
Energy at 0K	-555.394416
Energy at 298.15K	-555.405185
HF Energy	-554.805402
Nuclear repulsion energy	234.060784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	2997	37.37
2	A₁	3174	2932	39.20
3	A₁	3167	2925	15.25
4	A₁	1600	1478	2.55
5	A₁	1593	1472	1.83
6	A₁	1516	1400	1.13
7	A₁	1423	1315	13.59
8	A₁	1170	1081	0.26
9	A₁	1061	980	3.01
10	A₁	757	700	0.00
11	A₁	351	324	0.90
12	A₁	151	139	0.22
13	A₂	3254	3006	0.00
14	A₂	3221	2975	0.00
15	A₂	1589	1468	0.00
16	A₂	1345	1242	0.00
17	A₂	1114	1029	0.00
18	A₂	830	766	0.00
19	A₂	261	241	0.00
20	A₂	85	78	0.00
21	B₁	3253	3005	58.75
22	B₁	3219	2973	16.28
23	B₁	1589	1467	14.95
24	B₁	1351	1248	0.00
25	B₁	1137	1050	0.07
26	B₁	847	782	7.44
27	B₁	257	238	0.27
28	B₁	61	56	0.87
29	B₂	3244	2997	14.49
30	B₂	3173	2931	5.30
31	B₂	3167	2925	41.55
32	B₂	1599	1477	0.01
33	B₂	1586	1465	11.18
34	B₂	1512	1397	5.06
35	B₂	1389	1283	40.02
36	B₂	1119	1034	4.09
37	B₂	1057	976	2.63
38	B₂	759	701	0.87
39	B₂	357	330	1.02

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.554
C2	0.000	1.384	-0.615
C3	0.000	-1.384	-0.615
C4	0.000	2.709	0.134
C5	0.000	-2.709	0.134
H6	0.880	1.313	-1.253
H7	-0.880	1.313	-1.253
H8	0.880	-1.313	-1.253
H9	-0.880	-1.313	-1.253
H10	0.000	3.539	-0.571
H11	0.000	-3.539	-0.571
H12	-0.882	2.801	0.766
H13	0.882	2.801	0.766
H14	0.882	-2.801	0.766
H15	-0.882	-2.801	0.766

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8117	1.8117	2.7411	2.7411	2.4004	2.4004	2.4004	2.4004	3.7131	3.7131	2.9441	2.9441	2.9441	2.9441
C2	1.8117		2.7679	1.5220	4.1607	1.0892	1.0892	2.9074	2.9074	2.1550	4.9227	2.1661	2.1661	4.4942	4.4942
C3	1.8117	2.7679		4.1607	1.5220	2.9074	2.9074	1.0892	1.0892	4.9227	2.1550	4.4942	4.4942	2.1661	2.1661
C4	2.7411	1.5220	4.1607		5.4175	2.1557	2.1557	4.3439	4.3439	1.0890	6.2869	1.0884	1.0884	5.6155	5.6155
C5	2.7411	4.1607	1.5220	5.4175		4.3439	4.3439	2.1557	2.1557	6.2869	1.0890	5.6155	5.6155	1.0884	1.0884
H6	2.4004	1.0892	2.9074	2.1557	4.3439		1.7606	2.6254	3.1610	2.4887	4.9773	3.0648	2.5078	4.5822	4.9092
H7	2.4004	1.0892	2.9074	2.1557	4.3439	1.7606		3.1610	2.6254	2.4887	4.9773	2.5078	3.0648	4.9092	4.5822
H8	2.4004	2.9074	1.0892	4.3439	2.1557	2.6254	3.1610		1.7606	4.9773	2.4887	4.9092	4.5822	2.5078	3.0648
H9	2.4004	2.9074	1.0892	4.3439	2.1557	3.1610	2.6254	1.7606		4.9773	2.4887	4.5822	4.9092	3.0648	2.5078
H10	3.7131	2.1550	4.9227	1.0890	6.2869	2.4887	2.4887	4.9773	4.9773		7.0770	1.7631	1.7631	6.5387	6.5387
H11	3.7131	4.9227	2.1550	6.2869	1.0890	4.9773	4.9773	2.4887	2.4887	7.0770		6.5387	6.5387	1.7631	1.7631
H12	2.9441	2.1661	4.4942	1.0884	5.6155	3.0648	2.5078	4.9092	4.5822	1.7631	6.5387		1.7632	5.8729	5.6020
H13	2.9441	2.1661	4.4942	1.0884	5.6155	2.5078	3.0648	4.5822	4.9092	1.7631	6.5387	1.7632		5.6020	5.8729
H14	2.9441	4.4942	2.1661	5.6155	1.0884	4.5822	4.9092	2.5078	3.0648	6.5387	1.7631	5.8729	5.6020		1.7632
H15	2.9441	4.4942	2.1661	5.6155	1.0884	4.9092	4.5822	3.0648	2.5078	6.5387	1.7631	5.6020	5.8729	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.316	S1	C2	H6	109.131
S1	C2	H7	109.131	S1	C3	C5	110.316
S1	C3	H8	109.131	S1	C3	H9	109.131
C2	S1	C3	99.615	C2	C4	H10	110.144
C2	C4	H12	111.069	C2	C4	H13	111.069
C3	C5	H11	110.144	C3	C5	H14	111.069
C3	C5	H15	111.069	C4	C2	H6	110.187
C4	C2	H7	110.187	C5	C3	H8	110.187
C5	C3	H9	110.187	H6	C2	H7	107.840
H8	C3	H9	107.840	H10	C4	H12	108.134
H10	C4	H13	108.134	H11	C5	H14	108.134
H11	C5	H15	108.134	H12	C4	H13	108.184
H14	C5	H15	108.184

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

using model chemistry: CID/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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All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: CID/6-31G*

States and conformations

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