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	hartrees
Energy at 0K	-556.427797
Energy at 298.15K	-556.438323
HF Energy	-556.137253
Nuclear repulsion energy	233.477071

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3125	2998	35.23
2	A₁	3056	2932	1.36
3	A₁	3051	2927	57.15
4	A₁	1518	1456	4.04
5	A₁	1503	1442	0.00
6	A₁	1423	1365	2.78
7	A₁	1321	1267	5.64
8	A₁	1107	1062	0.16
9	A₁	1003	963	3.22
10	A₁	700	672	0.05
11	A₁	330	317	0.58
12	A₁	137	132	0.23
13	A₂	3135	3007	0.00
14	A₂	3096	2970	0.00
15	A₂	1507	1446	0.00
16	A₂	1274	1222	0.00
17	A₂	1040	998	0.00
18	A₂	789	757	0.00
19	A₂	243	233	0.00
20	A₂	82	79	0.00
21	B₁	3134	3006	53.34
22	B₁	3091	2965	18.21
23	B₁	1507	1446	16.03
24	B₁	1278	1226	0.00
25	B₁	1061	1018	0.05
26	B₁	807	774	5.91
27	B₁	238	229	0.29
28	B₁	56	54	0.77
29	B₂	3125	2999	11.72
30	B₂	3056	2932	48.31
31	B₂	3052	2928	3.62
32	B₂	1518	1456	0.49
33	B₂	1497	1436	7.41
34	B₂	1422	1364	2.24
35	B₂	1287	1235	45.30
36	B₂	1057	1014	2.55
37	B₂	1001	960	4.73
38	B₂	701	673	1.35
39	B₂	336	322	0.90

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.446
C2	0.000	1.400	-0.625
C3	0.000	-1.400	-0.625
C4	0.000	2.670	0.228
C5	0.000	-2.670	0.228
H6	0.864	1.383	-1.237
H7	-0.864	1.383	-1.237
H8	0.864	-1.383	-1.237
H9	-0.864	-1.383	-1.237
H10	0.000	3.521	-0.406
H11	0.000	-3.521	-0.406
H12	-0.866	2.689	0.848
H13	0.866	2.689	0.848
H14	0.866	-2.689	0.848
H15	-0.866	-2.689	0.848

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7626	1.7626	2.6791	2.6791	2.3435	2.3435	2.3435	2.3435	3.6228	3.6228	2.8535	2.8535	2.8535	2.8535
C2	1.7626		2.7996	1.5302	4.1584	1.0584	1.0584	2.9776	2.9776	2.1327	4.9259	2.1406	2.1406	4.4315	4.4315
C3	1.7626	2.7996		4.1584	1.5302	2.9776	2.9776	1.0584	1.0584	4.9259	2.1327	4.4315	4.4315	2.1406	2.1406
C4	2.6791	1.5302	4.1584		5.3403	2.1324	2.1324	4.3958	4.3958	1.0610	6.2237	1.0652	1.0652	5.4640	5.4640
C5	2.6791	4.1584	1.5302	5.3403		4.3958	4.3958	2.1324	2.1324	6.2237	1.0610	5.4640	5.4640	1.0652	1.0652
H6	2.3435	1.0584	2.9776	2.1324	4.3958		1.7271	2.7668	3.2616	2.4508	5.0489	3.0071	2.4600	4.5751	4.8911
H7	2.3435	1.0584	2.9776	2.1324	4.3958	1.7271		3.2616	2.7668	2.4508	5.0489	2.4600	3.0071	4.8911	4.5751
H8	2.3435	2.9776	1.0584	4.3958	2.1324	2.7668	3.2616		1.7271	5.0489	2.4508	4.8911	4.5751	2.4600	3.0071
H9	2.3435	2.9776	1.0584	4.3958	2.1324	3.2616	2.7668	1.7271		5.0489	2.4508	4.5751	4.8911	3.0071	2.4600
H10	3.6228	2.1327	4.9259	1.0610	6.2237	2.4508	2.4508	5.0489	5.0489		7.0424	1.7362	1.7362	6.3944	6.3944
H11	3.6228	4.9259	2.1327	6.2237	1.0610	5.0489	5.0489	2.4508	2.4508	7.0424		6.3944	6.3944	1.7362	1.7362
H12	2.8535	2.1406	4.4315	1.0652	5.4640	3.0071	2.4600	4.8911	4.5751	1.7362	6.3944		1.7318	5.6500	5.3780
H13	2.8535	2.1406	4.4315	1.0652	5.4640	2.4600	3.0071	4.5751	4.8911	1.7362	6.3944	1.7318		5.3780	5.6500
H14	2.8535	4.4315	2.1406	5.4640	1.0652	4.5751	4.8911	2.4600	3.0071	6.3944	1.7362	5.6500	5.3780		1.7318
H15	2.8535	4.4315	2.1406	5.4640	1.0652	4.8911	4.5751	3.0071	2.4600	6.3944	1.7362	5.3780	5.6500	1.7318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.693	S1	C2	H6	109.815
S1	C2	H7	109.815	S1	C3	C5	108.693
S1	C3	H8	109.815	S1	C3	H9	109.815
C2	S1	C3	105.149	C2	C4	H10	109.447
C2	C4	H12	109.831	C2	C4	H13	109.831
C3	C5	H11	109.447	C3	C5	H14	109.831
C3	C5	H15	109.831	C4	C2	H6	109.577
C4	C2	H7	109.577	C5	C3	H8	109.577
C5	C3	H9	109.577	H6	C2	H7	109.348
H8	C3	H9	109.348	H10	C4	H12	109.480
H10	C4	H13	109.480	H11	C5	H14	109.480
H11	C5	H15	109.480	H12	C4	H13	108.755
H14	C5	H15	108.755

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

using model chemistry: B2PLYP/cc-pVTZ

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	-0.104
2	C	-0.160
3	C	-0.160
4	C	-0.307
5	C	-0.307
6	H	0.103
7	H	0.103
8	H	0.103
9	H	0.103
10	H	0.103
11	H	0.103
12	H	0.106
13	H	0.106
14	H	0.106
15	H	0.106

<r²>	225.454
(<r²>)^1/2	15.015

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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