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	hartrees
Energy at 0K	-556.622327
Energy at 298.15K	-556.632861
Nuclear repulsion energy	233.351222

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3152	3000	33.49
2	A₁	3072	2924	0.48
3	A₁	3066	2919	63.78
4	A₁	1512	1439	6.45
5	A₁	1499	1427	0.00
6	A₁	1423	1355	2.36
7	A₁	1329	1265	13.63
8	A₁	1113	1059	0.24
9	A₁	1015	966	3.74
10	A₁	713	679	0.01
11	A₁	334	317	0.95
12	A₁	138	131	0.24
13	A₂	3161	3009	0.00
14	A₂	3120	2970	0.00
15	A₂	1502	1430	0.00
16	A₂	1268	1206	0.00
17	A₂	1043	993	0.00
18	A₂	789	751	0.00
19	A₂	251	239	0.00
20	A₂	79	75	0.00
21	B₁	3160	3008	47.42
22	B₁	3114	2964	17.27
23	B₁	1502	1429	22.18
24	B₁	1273	1212	0.01
25	B₁	1065	1014	0.00
26	B₁	807	768	8.60
27	B₁	248	236	0.16
28	B₁	55	53	0.93
29	B₂	3152	3000	10.88
30	B₂	3071	2923	53.13
31	B₂	3068	2920	1.00
32	B₂	1511	1439	1.76
33	B₂	1492	1420	9.22
34	B₂	1420	1352	8.45
35	B₂	1291	1228	43.53
36	B₂	1065	1014	2.97
37	B₂	1009	960	6.77
38	B₂	714	680	1.06
39	B₂	336	320	1.29

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.553
C2	0.000	1.393	-0.618
C3	0.000	-1.393	-0.618
C4	0.000	2.713	0.137
C5	0.000	-2.713	0.137
H6	0.886	1.319	-1.258
H7	-0.886	1.319	-1.258
H8	0.886	-1.319	-1.258
H9	-0.886	-1.319	-1.258
H10	0.000	3.550	-0.567
H11	0.000	-3.550	-0.567
H12	-0.885	2.806	0.772
H13	0.885	2.806	0.772
H14	0.885	-2.806	0.772
H15	-0.885	-2.806	0.772

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8199	1.8199	2.7452	2.7452	2.4090	2.4090	2.4090	2.4090	3.7227	3.7227	2.9503	2.9503	2.9503	2.9503
C2	1.8199		2.7856	1.5212	4.1751	1.0947	1.0947	2.9238	2.9238	2.1580	4.9433	2.1707	2.1707	4.5105	4.5105
C3	1.8199	2.7856		4.1751	1.5212	2.9238	2.9238	1.0947	1.0947	4.9433	2.1580	4.5105	4.5105	2.1707	2.1707
C4	2.7452	1.5212	4.1751		5.4269	2.1616	2.1616	4.3579	4.3579	1.0935	6.3030	1.0929	1.0929	5.6258	5.6258
C5	2.7452	4.1751	1.5212	5.4269		4.3579	4.3579	2.1616	2.1616	6.3030	1.0935	5.6258	5.6258	1.0929	1.0929
H6	2.4090	1.0947	2.9238	2.1616	4.3579		1.7711	2.6386	3.1779	2.4975	4.9973	3.0762	2.5157	4.5974	4.9265
H7	2.4090	1.0947	2.9238	2.1616	4.3579	1.7711		3.1779	2.6386	2.4975	4.9973	2.5157	3.0762	4.9265	4.5974
H8	2.4090	2.9238	1.0947	4.3579	2.1616	2.6386	3.1779		1.7711	4.9973	2.4975	4.9265	4.5974	2.5157	3.0762
H9	2.4090	2.9238	1.0947	4.3579	2.1616	3.1779	2.6386	1.7711		4.9973	2.4975	4.5974	4.9265	3.0762	2.5157
H10	3.7227	2.1580	4.9433	1.0935	6.3030	2.4975	2.4975	4.9973	4.9973		7.1003	1.7690	1.7690	6.5556	6.5556
H11	3.7227	4.9433	2.1580	6.3030	1.0935	4.9973	4.9973	2.4975	2.4975	7.1003		6.5556	6.5556	1.7690	1.7690
H12	2.9503	2.1707	4.5105	1.0929	5.6258	3.0762	2.5157	4.9265	4.5974	1.7690	6.5556		1.7695	5.8843	5.6120
H13	2.9503	2.1707	4.5105	1.0929	5.6258	2.5157	3.0762	4.5974	4.9265	1.7690	6.5556	1.7695		5.6120	5.8843
H14	2.9503	4.5105	2.1707	5.6258	1.0929	4.5974	4.9265	2.5157	3.0762	6.5556	1.7690	5.8843	5.6120		1.7695
H15	2.9503	4.5105	2.1707	5.6258	1.0929	4.9265	4.5974	3.0762	2.5157	6.5556	1.7690	5.6120	5.8843	1.7695

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.177	S1	C2	H6	108.937
S1	C2	H7	108.937	S1	C3	C5	110.177
S1	C3	H8	108.937	S1	C3	H9	108.937
C2	S1	C3	99.873	C2	C4	H10	110.164
C2	C4	H12	111.216	C2	C4	H13	111.216
C3	C5	H11	110.164	C3	C5	H14	111.216
C3	C5	H15	111.216	C4	C2	H6	110.378
C4	C2	H7	110.378	C5	C3	H8	110.378
C5	C3	H9	110.378	H6	C2	H7	107.982
H8	C3	H9	107.982	H10	C4	H12	108.014
H10	C4	H13	108.014	H11	C5	H14	108.014
H11	C5	H15	108.014	H12	C4	H13	108.094
H14	C5	H15	108.094

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

using model chemistry: mPW1PW91/6-31+G**

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	-0.073
2	C	-0.205
3	C	-0.205
4	C	-0.678
5	C	-0.678
6	H	0.189
7	H	0.189
8	H	0.189
9	H	0.189
10	H	0.174
11	H	0.174
12	H	0.184
13	H	0.184
14	H	0.184
15	H	0.184

<r²>	225.535
(<r²>)^1/2	15.018

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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