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	hartrees
Energy at 0K	-556.593072
Energy at 298.15K	-556.603415
Nuclear repulsion energy	228.227599

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3129	3008	64.21
2	A₁	3068	2949	60.01
3	A₁	3043	2925	6.87
4	A₁	1528	1469	11.60
5	A₁	1511	1452	1.16
6	A₁	1441	1386	9.83
7	A₁	1340	1288	10.50
8	A₁	1112	1069	0.20
9	A₁	1017	978	6.03
10	A₁	649	624	0.01
11	A₁	314	302	1.03
12	A₁	132	126	0.58
13	A₂	3152	3030	0.00
14	A₂	3125	3004	0.00
15	A₂	1515	1456	0.00
16	A₂	1274	1224	0.00
17	A₂	1051	1011	0.00
18	A₂	801	770	0.00
19	A₂	237	228	0.00
20	A₂	63	61	0.00
21	B₁	3151	3029	132.45
22	B₁	3123	3002	3.66
23	B₁	1515	1456	27.12
24	B₁	1280	1231	0.55
25	B₁	1069	1028	0.34
26	B₁	818	786	19.07
27	B₁	237	228	0.16
28	B₁	45	43	0.93
29	B₂	3129	3008	15.78
30	B₂	3068	2949	3.99
31	B₂	3042	2925	70.93
32	B₂	1528	1469	2.53
33	B₂	1505	1446	8.48
34	B₂	1442	1386	17.84
35	B₂	1296	1246	43.01
36	B₂	1069	1028	7.39
37	B₂	1011	972	15.16
38	B₂	636	611	5.47
39	B₂	332	320	1.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.590
C2	0.000	1.442	-0.640
C3	0.000	-1.442	-0.640
C4	0.000	2.774	0.122
C5	0.000	-2.774	0.122
H6	0.892	1.348	-1.271
H7	-0.892	1.348	-1.271
H8	0.892	-1.348	-1.271
H9	-0.892	-1.348	-1.271
H10	0.000	3.616	-0.585
H11	0.000	-3.616	-0.585
H12	-0.888	2.865	0.759
H13	0.888	2.865	0.759
H14	0.888	-2.865	0.759
H15	-0.888	-2.865	0.759

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8955	1.8955	2.8136	2.8136	2.4649	2.4649	2.4649	2.4649	3.8015	3.8015	3.0045	3.0045	3.0045	3.0045
C2	1.8955		2.8841	1.5351	4.2849	1.0961	1.0961	2.9966	2.9966	2.1742	5.0580	2.1847	2.1847	4.6152	4.6152
C3	1.8955	2.8841		4.2849	1.5351	2.9966	2.9966	1.0961	1.0961	5.0580	2.1742	4.6152	4.6152	2.1847	2.1847
C4	2.8136	1.5351	4.2849		5.5488	2.1837	2.1837	4.4422	4.4422	1.0985	6.4289	1.0969	1.0969	5.7445	5.7445
C5	2.8136	4.2849	1.5351	5.5488		4.4422	4.4422	2.1837	2.1837	6.4289	1.0985	5.7445	5.7445	1.0969	1.0969
H6	2.4649	1.0961	2.9966	2.1837	4.4422		1.7835	2.6969	3.2333	2.5310	5.0900	3.0967	2.5340	4.6771	5.0044
H7	2.4649	1.0961	2.9966	2.1837	4.4422	1.7835		3.2333	2.6969	2.5310	5.0900	2.5340	3.0967	5.0044	4.6771
H8	2.4649	2.9966	1.0961	4.4422	2.1837	2.6969	3.2333		1.7835	5.0900	2.5310	5.0044	4.6771	2.5340	3.0967
H9	2.4649	2.9966	1.0961	4.4422	2.1837	3.2333	2.6969	1.7835		5.0900	2.5310	4.6771	5.0044	3.0967	2.5340
H10	3.8015	2.1742	5.0580	1.0985	6.4289	2.5310	2.5310	5.0900	5.0900		7.2312	1.7769	1.7769	6.6779	6.6779
H11	3.8015	5.0580	2.1742	6.4289	1.0985	5.0900	5.0900	2.5310	2.5310	7.2312		6.6779	6.6779	1.7769	1.7769
H12	3.0045	2.1847	4.6152	1.0969	5.7445	3.0967	2.5340	5.0044	4.6771	1.7769	6.6779		1.7765	5.9994	5.7303
H13	3.0045	2.1847	4.6152	1.0969	5.7445	2.5340	3.0967	4.6771	5.0044	1.7769	6.6779	1.7765		5.7303	5.9994
H14	3.0045	4.6152	2.1847	5.7445	1.0969	4.6771	5.0044	2.5340	3.0967	6.6779	1.7769	5.9994	5.7303		1.7765
H15	3.0045	4.6152	2.1847	5.7445	1.0969	5.0044	4.6771	3.0967	2.5340	6.6779	1.7769	5.7303	5.9994	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.755	S1	C2	H6	107.958
S1	C2	H7	107.958	S1	C3	C5	109.755
S1	C3	H8	107.958	S1	C3	H9	107.958
C2	S1	C3	99.068	C2	C4	H10	110.192
C2	C4	H12	111.118	C2	C4	H13	111.118
C3	C5	H11	110.192	C3	C5	H14	111.118
C3	C5	H15	111.118	C4	C2	H6	111.088
C4	C2	H7	111.088	C5	C3	H8	111.088
C5	C3	H9	111.088	H6	C2	H7	108.888
H8	C3	H9	108.888	H10	C4	H12	108.073
H10	C4	H13	108.073	H11	C5	H14	108.073
H11	C5	H15	108.073	H12	C4	H13	108.153
H14	C5	H15	108.153

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

using model chemistry: B3LYP/SDD

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	0.134
2	C	-0.541
3	C	-0.541
4	C	-0.603
5	C	-0.603
6	H	0.226
7	H	0.226
8	H	0.226
9	H	0.226
10	H	0.200
11	H	0.200
12	H	0.212
13	H	0.212
14	H	0.212
15	H	0.212

<r²>	234.572
(<r²>)^1/2	15.316

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

using model chemistry: B3LYP/SDD

States and conformations

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