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	hartrees
Energy at 0K	-556.592014
Energy at 298.15K	-556.602532
Nuclear repulsion energy	233.103373

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3114	2998	45.56
2	A₁	3045	2931	0.01
3	A₁	3040	2927	71.00
4	A₁	1518	1461	6.75
5	A₁	1502	1446	0.01
6	A₁	1423	1370	2.84
7	A₁	1331	1282	17.03
8	A₁	1109	1068	0.20
9	A₁	1008	971	3.63
10	A₁	700	674	0.03
11	A₁	330	318	1.04
12	A₁	136	131	0.28
13	A₂	3125	3009	0.00
14	A₂	3086	2971	0.00
15	A₂	1507	1451	0.00
16	A₂	1273	1225	0.00
17	A₂	1045	1006	0.00
18	A₂	789	760	0.00
19	A₂	252	242	0.00
20	A₂	80	77	0.00
21	B₁	3124	3008	69.49
22	B₁	3082	2967	22.16
23	B₁	1507	1451	22.19
24	B₁	1280	1233	0.42
25	B₁	1069	1029	1.42
26	B₁	810	780	14.68
27	B₁	248	239	0.20
28	B₁	55	53	0.98
29	B₂	3114	2998	13.55
30	B₂	3044	2931	58.20
31	B₂	3041	2927	0.55
32	B₂	1517	1461	1.12
33	B₂	1494	1438	7.62
34	B₂	1421	1368	7.27
35	B₂	1290	1242	45.16
36	B₂	1061	1021	3.73
37	B₂	1003	966	6.39
38	B₂	699	673	1.56
39	B₂	335	322	1.00

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.557
C2	0.000	1.395	-0.618
C3	0.000	-1.395	-0.618
C4	0.000	2.716	0.134
C5	0.000	-2.716	0.134
H6	0.885	1.318	-1.257
H7	-0.885	1.318	-1.257
H8	0.885	-1.318	-1.257
H9	-0.885	-1.318	-1.257
H10	0.000	3.554	-0.570
H11	0.000	-3.554	-0.570
H12	-0.884	2.813	0.769
H13	0.884	2.813	0.769
H14	0.884	-2.813	0.769
H15	-0.884	-2.813	0.769

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8239	1.8239	2.7489	2.7489	2.4109	2.4109	2.4109	2.4109	3.7279	3.7279	2.9566	2.9566	2.9566	2.9566
C2	1.8239		2.7900	1.5204	4.1794	1.0945	1.0945	2.9249	2.9249	2.1592	4.9488	2.1723	2.1723	4.5185	4.5185
C3	1.8239	2.7900		4.1794	1.5204	2.9249	2.9249	1.0945	1.0945	4.9488	2.1592	4.5185	4.5185	2.1723	2.1723
C4	2.7489	1.5204	4.1794		5.4324	2.1618	2.1618	4.3587	4.3587	1.0940	6.3092	1.0931	1.0931	5.6356	5.6356
C5	2.7489	4.1794	1.5204	5.4324		4.3587	4.3587	2.1618	2.1618	6.3092	1.0940	5.6356	5.6356	1.0931	1.0931
H6	2.4109	1.0945	2.9249	2.1618	4.3587		1.7703	2.6369	3.1761	2.5004	4.9993	3.0778	2.5184	4.6021	4.9305
H7	2.4109	1.0945	2.9249	2.1618	4.3587	1.7703		3.1761	2.6369	2.5004	4.9993	2.5184	3.0778	4.9305	4.6021
H8	2.4109	2.9249	1.0945	4.3587	2.1618	2.6369	3.1761		1.7703	4.9993	2.5004	4.9305	4.6021	2.5184	3.0778
H9	2.4109	2.9249	1.0945	4.3587	2.1618	3.1761	2.6369	1.7703		4.9993	2.5004	4.6021	4.9305	3.0778	2.5184
H10	3.7279	2.1592	4.9488	1.0940	6.3092	2.5004	2.5004	4.9993	4.9993		7.1072	1.7675	1.7675	6.5660	6.5660
H11	3.7279	4.9488	2.1592	6.3092	1.0940	4.9993	4.9993	2.5004	2.5004	7.1072		6.5660	6.5660	1.7675	1.7675
H12	2.9566	2.1723	4.5185	1.0931	5.6356	3.0778	2.5184	4.9305	4.6021	1.7675	6.5660		1.7684	5.8979	5.6265
H13	2.9566	2.1723	4.5185	1.0931	5.6356	2.5184	3.0778	4.6021	4.9305	1.7675	6.5660	1.7684		5.6265	5.8979
H14	2.9566	4.5185	2.1723	5.6356	1.0931	4.6021	4.9305	2.5184	3.0778	6.5660	1.7675	5.8979	5.6265		1.7684
H15	2.9566	4.5185	2.1723	5.6356	1.0931	4.9305	4.6021	3.0778	2.5184	6.5660	1.7675	5.6265	5.8979	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.237	S1	C2	H6	108.828
S1	C2	H7	108.828	S1	C3	C5	110.237
S1	C3	H8	108.828	S1	C3	H9	108.828
C2	S1	C3	99.788	C2	C4	H10	110.290
C2	C4	H12	111.393	C2	C4	H13	111.393
C3	C5	H11	110.290	C3	C5	H14	111.393
C3	C5	H15	111.393	C4	C2	H6	110.468
C4	C2	H7	110.468	C5	C3	H8	110.468
C5	C3	H9	110.468	H6	C2	H7	107.952
H8	C3	H9	107.952	H10	C4	H12	107.822
H10	C4	H13	107.822	H11	C5	H14	107.822
H11	C5	H15	107.822	H12	C4	H13	107.972
H14	C5	H15	107.972

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

using model chemistry: B3PW91/6-311G*

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	0.137
2	C	-0.584
3	C	-0.584
4	C	-0.670
5	C	-0.670
6	H	0.242
7	H	0.242
8	H	0.242
9	H	0.242
10	H	0.228
11	H	0.228
12	H	0.236
13	H	0.236
14	H	0.236
15	H	0.236

<r²>	226.066
(<r²>)^1/2	15.036

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

using model chemistry: B3PW91/6-311G*

States and conformations

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