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	hartrees
Energy at 0K	-37.722160
Energy at 298.15K	-37.732983
Nuclear repulsion energy	100.507760

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3255	2941	92.34
2	A₁	3208	2898	65.70
3	A₁	3186	2878	15.25
4	A₁	1636	1478	1.33
5	A₁	1627	1470	1.77
6	A₁	1550	1400	0.18
7	A₁	1450	1310	15.36
8	A₁	1187	1073	0.54
9	A₁	1056	954	3.21
10	A₁	761	687	0.80
11	A₁	350	316	0.68
12	A₁	150	136	0.17
13	A₂	3274	2957	0.00
14	A₂	3248	2934	0.00
15	A₂	1625	1468	0.00
16	A₂	1371	1238	0.00
17	A₂	1127	1018	0.00
18	A₂	835	755	0.00
19	A₂	260	235	0.00
20	A₂	88	80	0.00
21	B₁	3273	2957	147.30
22	B₁	3248	2934	6.24
23	B₁	1625	1468	13.50
24	B₁	1378	1245	0.27
25	B₁	1149	1038	0.17
26	B₁	854	771	3.45
27	B₁	256	231	0.31
28	B₁	64	57	0.97
29	B₂	3255	2941	26.93
30	B₂	3205	2895	13.20
31	B₂	3186	2878	82.17
32	B₂	1634	1476	0.25
33	B₂	1621	1465	8.11
34	B₂	1545	1396	1.36
35	B₂	1414	1278	69.38
36	B₂	1132	1023	1.78
37	B₂	1052	950	1.92
38	B₂	761	687	4.01
39	B₂	359	324	1.03

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.661
C2	0.000	1.403	-0.509
C3	0.000	-1.403	-0.509
C4	0.000	2.733	0.254
C5	0.000	-2.733	0.254
H6	0.879	1.332	-1.142
H7	-0.879	1.332	-1.142
H8	0.879	-1.332	-1.142
H9	-0.879	-1.332	-1.142
H10	0.000	3.563	-0.448
H11	0.000	-3.563	-0.448
H12	-0.880	2.823	0.884
H13	0.880	2.823	0.884
H14	0.880	-2.823	0.884
H15	-0.880	-2.823	0.884

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8268	1.8268	2.7633	2.7633	2.4087	2.4087	2.4087	2.4087	3.7321	3.7321	2.9658	2.9658	2.9658	2.9658
C2	1.8268		2.8052	1.5338	4.2055	1.0859	1.0859	2.9416	2.9416	2.1615	4.9662	2.1758	2.1758	4.5359	4.5359
C3	1.8268	2.8052		4.2055	1.5338	2.9416	2.9416	1.0859	1.0859	4.9662	2.1615	4.5359	4.5359	2.1758	2.1758
C4	2.7633	1.5338	4.2055		5.4663	2.1647	2.1647	4.3875	4.3875	1.0874	6.3355	1.0861	1.0861	5.6610	5.6610
C5	2.7633	4.2055	1.5338	5.4663		4.3875	4.3875	2.1647	2.1647	6.3355	1.0874	5.6610	5.6610	1.0861	1.0861
H6	2.4087	1.0859	2.9416	2.1647	4.3875		1.7581	2.6644	3.1922	2.4964	5.0219	3.0701	2.5161	4.6235	4.9468
H7	2.4087	1.0859	2.9416	2.1647	4.3875	1.7581		3.1922	2.6644	2.4964	5.0219	2.5161	3.0701	4.9468	4.6235
H8	2.4087	2.9416	1.0859	4.3875	2.1647	2.6644	3.1922		1.7581	5.0219	2.4964	4.9468	4.6235	2.5161	3.0701
H9	2.4087	2.9416	1.0859	4.3875	2.1647	3.1922	2.6644	1.7581		5.0219	2.4964	4.6235	4.9468	3.0701	2.5161
H10	3.7321	2.1615	4.9662	1.0874	6.3355	2.4964	2.4964	5.0219	5.0219		7.1265	1.7599	1.7599	6.5833	6.5833
H11	3.7321	4.9662	2.1615	6.3355	1.0874	5.0219	5.0219	2.4964	2.4964	7.1265		6.5833	6.5833	1.7599	1.7599
H12	2.9658	2.1758	4.5359	1.0861	5.6610	3.0701	2.5161	4.9468	4.6235	1.7599	6.5833		1.7602	5.9149	5.6469
H13	2.9658	2.1758	4.5359	1.0861	5.6610	2.5161	3.0701	4.6235	4.9468	1.7599	6.5833	1.7602		5.6469	5.9149
H14	2.9658	4.5359	2.1758	5.6610	1.0861	4.6235	4.9468	2.5161	3.0701	6.5833	1.7599	5.9149	5.6469		1.7602
H15	2.9658	4.5359	2.1758	5.6610	1.0861	4.9468	4.6235	3.0701	2.5161	6.5833	1.7599	5.6469	5.9149	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.325	S1	C2	H6	108.908
S1	C2	H7	108.908	S1	C3	C5	110.325
S1	C3	H8	108.908	S1	C3	H9	108.908
C2	S1	C3	100.315	C2	C4	H10	109.929
C2	C4	H12	111.142	C2	C4	H13	111.142
C3	C5	H11	109.929	C3	C5	H14	111.142
C3	C5	H15	111.142	C4	C2	H6	110.273
C4	C2	H7	110.273	C5	C3	H8	110.273
C5	C3	H9	110.273	H6	C2	H7	108.101
H8	C3	H9	108.101	H10	C4	H12	108.134
H10	C4	H13	108.134	H11	C5	H14	108.134
H11	C5	H15	108.134	H12	C4	H13	108.255
H14	C5	H15	108.255

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

using model chemistry: HF/CEP-121G*

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	-0.070
2	C	-0.293
3	C	-0.293
4	C	-0.514
5	C	-0.514
6	H	0.166
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.169
11	H	0.169
12	H	0.171
13	H	0.171
14	H	0.171
15	H	0.171

<r²>	184.702
(<r²>)^1/2	13.590

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

using model chemistry: HF/CEP-121G*

States and conformations

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