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	hartrees
Energy at 0K	-556.501848
Energy at 298.15K	-556.512270
Nuclear repulsion energy	229.943927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3007	38.24
2	A₁	3086	2943	43.94
3	A₁	3069	2927	5.48
4	A₁	1547	1475	8.91
5	A₁	1532	1461	0.13
6	A₁	1460	1392	5.69
7	A₁	1346	1284	13.61
8	A₁	1127	1074	0.01
9	A₁	1032	984	5.30
10	A₁	668	637	0.03
11	A₁	318	303	1.26
12	A₁	128	122	0.38
13	A₂	3171	3024	0.00
14	A₂	3143	2997	0.00
15	A₂	1535	1464	0.00
16	A₂	1290	1230	0.00
17	A₂	1058	1009	0.00
18	A₂	808	771	0.00
19	A₂	241	230	0.00
20	A₂	68	64	0.00
21	B₁	3170	3023	69.66
22	B₁	3140	2995	6.95
23	B₁	1535	1464	21.79
24	B₁	1295	1235	0.12
25	B₁	1077	1027	0.05
26	B₁	825	787	14.49
27	B₁	241	230	0.21
28	B₁	46	44	0.90
29	B₂	3153	3007	11.24
30	B₂	3088	2945	1.11
31	B₂	3069	2927	51.14
32	B₂	1546	1475	2.36
33	B₂	1524	1453	10.74
34	B₂	1460	1392	11.16
35	B₂	1304	1244	48.21
36	B₂	1084	1034	4.57
37	B₂	1028	980	12.44
38	B₂	666	635	4.76
39	B₂	330	315	2.32

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.585
C2	0.000	1.431	-0.636
C3	0.000	-1.431	-0.636
C4	0.000	2.749	0.122
C5	0.000	-2.749	0.122
H6	0.888	1.337	-1.266
H7	-0.888	1.337	-1.266
H8	0.888	-1.337	-1.266
H9	-0.888	-1.337	-1.266
H10	0.000	3.589	-0.579
H11	0.000	-3.589	-0.579
H12	-0.885	2.838	0.758
H13	0.885	2.838	0.758
H14	0.885	-2.838	0.758
H15	-0.885	-2.838	0.758

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8815	1.8815	2.7874	2.7874	2.4502	2.4502	2.4502	2.4502	3.7726	3.7726	2.9775	2.9775	2.9775	2.9775
C2	1.8815		2.8629	1.5201	4.2485	1.0930	1.0930	2.9753	2.9753	2.1579	5.0204	2.1688	2.1688	4.5774	4.5774
C3	1.8815	2.8629		4.2485	1.5201	2.9753	2.9753	1.0930	1.0930	5.0204	2.1579	4.5774	4.5774	2.1688	2.1688
C4	2.7874	1.5201	4.2485		5.4975	2.1700	2.1700	4.4061	4.4061	1.0943	6.3760	1.0929	1.0929	5.6917	5.6917
C5	2.7874	4.2485	1.5201	5.4975		4.4061	4.4061	2.1700	2.1700	6.3760	1.0943	5.6917	5.6917	1.0929	1.0929
H6	2.4502	1.0930	2.9753	2.1700	4.4061		1.7766	2.6748	3.2111	2.5157	5.0524	3.0807	2.5194	4.6398	4.9671
H7	2.4502	1.0930	2.9753	2.1700	4.4061	1.7766		3.2111	2.6748	2.5157	5.0524	2.5194	3.0807	4.9671	4.6398
H8	2.4502	2.9753	1.0930	4.4061	2.1700	2.6748	3.2111		1.7766	5.0524	2.5157	4.9671	4.6398	2.5194	3.0807
H9	2.4502	2.9753	1.0930	4.4061	2.1700	3.2111	2.6748	1.7766		5.0524	2.5157	4.6398	4.9671	3.0807	2.5194
H10	3.7726	2.1579	5.0204	1.0943	6.3760	2.5157	2.5157	5.0524	5.0524		7.1772	1.7703	1.7703	6.6233	6.6233
H11	3.7726	5.0204	2.1579	6.3760	1.0943	5.0524	5.0524	2.5157	2.5157	7.1772		6.6233	6.6233	1.7703	1.7703
H12	2.9775	2.1688	4.5774	1.0929	5.6917	3.0807	2.5194	4.9671	4.6398	1.7703	6.6233		1.7695	5.9449	5.6755
H13	2.9775	2.1688	4.5774	1.0929	5.6917	2.5194	3.0807	4.6398	4.9671	1.7703	6.6233	1.7695		5.6755	5.9449
H14	2.9775	4.5774	2.1688	5.6917	1.0929	4.6398	4.9671	2.5194	3.0807	6.6233	1.7703	5.9449	5.6755		1.7695
H15	2.9775	4.5774	2.1688	5.6917	1.0929	4.9671	4.6398	3.0807	2.5194	6.6233	1.7703	5.6755	5.9449	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.598	S1	C2	H6	107.969
S1	C2	H7	107.969	S1	C3	C5	109.598
S1	C3	H8	107.969	S1	C3	H9	107.969
C2	S1	C3	99.072	C2	C4	H10	110.192
C2	C4	H12	111.144	C2	C4	H13	111.144
C3	C5	H11	110.192	C3	C5	H14	111.144
C3	C5	H15	111.144	C4	C2	H6	111.233
C4	C2	H7	111.233	C5	C3	H8	111.233
C5	C3	H9	111.233	H6	C2	H7	108.727
H8	C3	H9	108.727	H10	C4	H12	108.073
H10	C4	H13	108.073	H11	C5	H14	108.073
H11	C5	H15	108.073	H12	C4	H13	108.099
H14	C5	H15	108.099

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

using model chemistry: B1B95/6-31G

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	0.204
2	C	-0.526
3	C	-0.526
4	C	-0.461
5	C	-0.461
6	H	0.186
7	H	0.186
8	H	0.186
9	H	0.186
10	H	0.163
11	H	0.163
12	H	0.175
13	H	0.175
14	H	0.175
15	H	0.175

<r²>	231.116
(<r²>)^1/2	15.203

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

using model chemistry: B1B95/6-31G

States and conformations

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