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	hartrees
Energy at 0K	-556.584518
Energy at 298.15K	-556.594962
Nuclear repulsion energy	234.249181

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3142	3009	28.19
2	A₁	3060	2930	2.21
3	A₁	3051	2922	50.93
4	A₁	1498	1434	3.27
5	A₁	1482	1419	0.30
6	A₁	1401	1342	1.54
7	A₁	1299	1244	8.10
8	A₁	1101	1055	0.23
9	A₁	1003	961	2.76
10	A₁	709	679	0.01
11	A₁	327	313	0.80
12	A₁	130	124	0.31
13	A₂	3150	3016	0.00
14	A₂	3106	2974	0.00
15	A₂	1485	1423	0.00
16	A₂	1253	1200	0.00
17	A₂	1022	979	0.00
18	A₂	775	742	0.00
19	A₂	241	231	0.00
20	A₂	83	80	0.00
21	B₁	3149	3015	42.19
22	B₁	3099	2968	17.82
23	B₁	1485	1422	13.60
24	B₁	1257	1204	0.00
25	B₁	1044	1000	0.00
26	B₁	793	759	7.58
27	B₁	237	227	0.31
28	B₁	54	51	0.86
29	B₂	3142	3009	11.16
30	B₂	3059	2930	42.96
31	B₂	3054	2925	2.54
32	B₂	1497	1434	0.39
33	B₂	1474	1412	8.42
34	B₂	1399	1340	1.39
35	B₂	1264	1210	50.91
36	B₂	1054	1010	1.99
37	B₂	997	955	5.88
38	B₂	714	683	0.99
39	B₂	324	310	0.84

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.551
C2	0.000	1.383	-0.618
C3	0.000	-1.383	-0.618
C4	0.000	2.701	0.138
C5	0.000	-2.701	0.138
H6	0.885	1.305	-1.256
H7	-0.885	1.305	-1.256
H8	0.885	-1.305	-1.256
H9	-0.885	-1.305	-1.256
H10	0.000	3.540	-0.562
H11	0.000	-3.540	-0.562
H12	-0.884	2.789	0.773
H13	0.884	2.789	0.773
H14	0.884	-2.789	0.773
H15	-0.884	-2.789	0.773

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8106	1.8106	2.7325	2.7325	2.3978	2.3978	2.3978	2.3978	3.7105	3.7105	2.9339	2.9339	2.9339	2.9339
C2	1.8106		2.7659	1.5194	4.1533	1.0934	1.0934	2.9008	2.9008	2.1573	4.9228	2.1662	2.1662	4.4855	4.4855
C3	1.8106	2.7659		4.1533	1.5194	2.9008	2.9008	1.0934	1.0934	4.9228	2.1573	4.4855	4.4855	2.1662	2.1662
C4	2.7325	1.5194	4.1533		5.4022	2.1619	2.1619	4.3328	4.3328	1.0923	6.2798	1.0918	1.0918	5.5967	5.5967
C5	2.7325	4.1533	1.5194	5.4022		4.3328	4.3328	2.1619	2.1619	6.2798	1.0923	5.5967	5.5967	1.0918	1.0918
H6	2.3978	1.0934	2.9008	2.1619	4.3328		1.7690	2.6099	3.1530	2.5014	4.9732	3.0733	2.5138	4.5691	4.8992
H7	2.3978	1.0934	2.9008	2.1619	4.3328	1.7690		3.1530	2.6099	2.5014	4.9732	2.5138	3.0733	4.8992	4.5691
H8	2.3978	2.9008	1.0934	4.3328	2.1619	2.6099	3.1530		1.7690	4.9732	2.5014	4.8992	4.5691	2.5138	3.0733
H9	2.3978	2.9008	1.0934	4.3328	2.1619	3.1530	2.6099	1.7690		4.9732	2.5014	4.5691	4.8992	3.0733	2.5138
H10	3.7105	2.1573	4.9228	1.0923	6.2798	2.5014	2.5014	4.9732	4.9732		7.0791	1.7685	1.7685	6.5279	6.5279
H11	3.7105	4.9228	2.1573	6.2798	1.0923	4.9732	4.9732	2.5014	2.5014	7.0791		6.5279	6.5279	1.7685	1.7685
H12	2.9339	2.1662	4.4855	1.0918	5.5967	3.0733	2.5138	4.8992	4.5691	1.7685	6.5279		1.7670	5.8509	5.5777
H13	2.9339	2.1662	4.4855	1.0918	5.5967	2.5138	3.0733	4.5691	4.8992	1.7685	6.5279	1.7670		5.5777	5.8509
H14	2.9339	4.4855	2.1662	5.5967	1.0918	4.5691	4.8992	2.5138	3.0733	6.5279	1.7685	5.8509	5.5777		1.7670
H15	2.9339	4.4855	2.1662	5.5967	1.0918	4.8992	4.5691	3.0733	2.5138	6.5279	1.7685	5.5777	5.8509	1.7670

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.975	S1	C2	H6	108.794
S1	C2	H7	108.794	S1	C3	C5	109.975
S1	C3	H8	108.794	S1	C3	H9	108.794
C2	S1	C3	99.600	C2	C4	H10	110.318
C2	C4	H12	111.051	C2	C4	H13	111.051
C3	C5	H11	110.318	C3	C5	H14	111.051
C3	C5	H15	111.051	C4	C2	H6	110.616
C4	C2	H7	110.616	C5	C3	H8	110.616
C5	C3	H9	110.616	H6	C2	H7	107.987
H8	C3	H9	107.987	H10	C4	H12	108.136
H10	C4	H13	108.136	H11	C5	H14	108.136
H11	C5	H15	108.136	H12	C4	H13	108.037
H14	C5	H15	108.037

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

using model chemistry: B1B95/6-31G(2df,p)

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	-0.120
2	C	-0.213
3	C	-0.213
4	C	-0.410
5	C	-0.410
6	H	0.131
7	H	0.131
8	H	0.131
9	H	0.131
10	H	0.130
11	H	0.130
12	H	0.145
13	H	0.145
14	H	0.145
15	H	0.145

<r²>	223.090
(<r²>)^1/2	14.936

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

using model chemistry: B1B95/6-31G(2df,p)

States and conformations

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