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	hartrees
Energy at 0K	-556.628604
Energy at 298.15K	-556.639102
Nuclear repulsion energy	233.899220

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3148	3005	27.70
2	A₁	3067	2928	1.55
3	A₁	3061	2922	50.47
4	A₁	1505	1437	3.79
5	A₁	1490	1423	0.15
6	A₁	1411	1347	1.73
7	A₁	1313	1253	8.83
8	A₁	1108	1058	0.15
9	A₁	1010	964	2.96
10	A₁	714	681	0.00
11	A₁	332	317	0.81
12	A₁	135	129	0.36
13	A₂	3156	3013	0.00
14	A₂	3113	2972	0.00
15	A₂	1494	1426	0.00
16	A₂	1263	1206	0.00
17	A₂	1031	984	0.00
18	A₂	781	746	0.00
19	A₂	243	232	0.00
20	A₂	83	79	0.00
21	B₁	3155	3012	41.39
22	B₁	3108	2967	16.17
23	B₁	1493	1426	14.50
24	B₁	1269	1211	0.02
25	B₁	1054	1007	0.00
26	B₁	799	763	8.11
27	B₁	238	228	0.31
28	B₁	56	54	0.94
29	B₂	3148	3006	10.89
30	B₂	3066	2927	42.86
31	B₂	3062	2923	2.53
32	B₂	1504	1436	0.45
33	B₂	1483	1416	8.65
34	B₂	1409	1345	2.11
35	B₂	1276	1218	49.13
36	B₂	1060	1012	2.45
37	B₂	1004	958	5.97
38	B₂	718	685	0.95
39	B₂	331	316	0.83

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.548
C2	0.000	1.388	-0.618
C3	0.000	-1.388	-0.618
C4	0.000	2.706	0.141
C5	0.000	-2.706	0.141
H6	0.885	1.312	-1.257
H7	-0.885	1.312	-1.257
H8	0.885	-1.312	-1.257
H9	-0.885	-1.312	-1.257
H10	0.000	3.546	-0.559
H11	0.000	-3.546	-0.559
H12	-0.884	2.794	0.776
H13	0.884	2.794	0.776
H14	0.884	-2.794	0.776
H15	-0.884	-2.794	0.776

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8132	1.8132	2.7369	2.7369	2.4010	2.4010	2.4010	2.4010	3.7148	3.7148	2.9396	2.9396	2.9396	2.9396
C2	1.8132		2.7764	1.5209	4.1642	1.0940	1.0940	2.9128	2.9128	2.1585	4.9344	2.1687	2.1687	4.4965	4.4965
C3	1.8132	2.7764		4.1642	1.5209	2.9128	2.9128	1.0940	1.0940	4.9344	2.1585	4.4965	4.4965	2.1687	2.1687
C4	2.7369	1.5209	4.1642		5.4126	2.1630	2.1630	4.3459	4.3459	1.0930	6.2912	1.0925	1.0925	5.6073	5.6073
C5	2.7369	4.1642	1.5209	5.4126		4.3459	4.3459	2.1630	2.1630	6.2912	1.0930	5.6073	5.6073	1.0925	1.0925
H6	2.4010	1.0940	2.9128	2.1630	4.3459		1.7698	2.6250	3.1658	2.5015	4.9873	3.0756	2.5160	4.5825	4.9121
H7	2.4010	1.0940	2.9128	2.1630	4.3459	1.7698		3.1658	2.6250	2.5015	4.9873	2.5160	3.0756	4.9121	4.5825
H8	2.4010	2.9128	1.0940	4.3459	2.1630	2.6250	3.1658		1.7698	4.9873	2.5015	4.9121	4.5825	2.5160	3.0756
H9	2.4010	2.9128	1.0940	4.3459	2.1630	3.1658	2.6250	1.7698		4.9873	2.5015	4.5825	4.9121	3.0756	2.5160
H10	3.7148	2.1585	4.9344	1.0930	6.2912	2.5015	2.5015	4.9873	4.9873		7.0917	1.7694	1.7694	6.5393	6.5393
H11	3.7148	4.9344	2.1585	6.2912	1.0930	4.9873	4.9873	2.5015	2.5015	7.0917		6.5393	6.5393	1.7694	1.7694
H12	2.9396	2.1687	4.4965	1.0925	5.6073	3.0756	2.5160	4.9121	4.5825	1.7694	6.5393		1.7682	5.8615	5.5884
H13	2.9396	2.1687	4.4965	1.0925	5.6073	2.5160	3.0756	4.5825	4.9121	1.7694	6.5393	1.7682		5.5884	5.8615
H14	2.9396	4.4965	2.1687	5.6073	1.0925	4.5825	4.9121	2.5160	3.0756	6.5393	1.7694	5.8615	5.5884		1.7682
H15	2.9396	4.4965	2.1687	5.6073	1.0925	4.9121	4.5825	3.0756	2.5160	6.5393	1.7694	5.5884	5.8615	1.7682

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.038	S1	C2	H6	108.825
S1	C2	H7	108.825	S1	C3	C5	110.038
S1	C3	H8	108.825	S1	C3	H9	108.825
C2	S1	C3	99.921	C2	C4	H10	110.260
C2	C4	H12	111.104	C2	C4	H13	111.104
C3	C5	H11	110.260	C3	C5	H14	111.104
C3	C5	H15	111.104	C4	C2	H6	110.564
C4	C2	H7	110.564	C5	C3	H8	110.564
C5	C3	H9	110.564	H6	C2	H7	107.966
H8	C3	H9	107.966	H10	C4	H12	108.113
H10	C4	H13	108.113	H11	C5	H14	108.113
H11	C5	H15	108.113	H12	C4	H13	108.034
H14	C5	H15	108.034

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.115
2	C	-0.250
3	C	-0.250
4	C	-0.458
5	C	-0.458
6	H	0.148
7	H	0.148
8	H	0.148
9	H	0.148
10	H	0.146
11	H	0.146
12	H	0.161
13	H	0.161
14	H	0.161
15	H	0.161

<r²>	223.867
(<r²>)^1/2	14.962

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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