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	hartrees
Energy at 0K	-553.399919
Energy at 298.15K	-553.410205
Nuclear repulsion energy	227.659202

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3059	3031	27.76
2	A₁	3004	2977	33.01
3	A₁	2989	2961	2.43
4	A₁	1524	1510	7.64
5	A₁	1491	1477	0.51
6	A₁	1414	1401	8.43
7	A₁	1288	1277	11.27
8	A₁	1082	1072	0.34
9	A₁	978	969	5.46
10	A₁	636	630	0.05
11	A₁	309	307	1.27
12	A₁	124	123	0.47
13	A₂	3082	3054	0.00
14	A₂	3054	3027	0.00
15	A₂	1513	1499	0.00
16	A₂	1261	1250	0.00
17	A₂	1018	1009	0.00
18	A₂	778	771	0.00
19	A₂	243	241	0.00
20	A₂	66	65	0.00
21	B₁	3080	3052	55.26
22	B₁	3053	3025	1.36
23	B₁	1513	1499	21.00
24	B₁	1267	1255	0.54
25	B₁	1034	1025	0.50
26	B₁	797	790	17.04
27	B₁	243	241	0.13
28	B₁	40	40	0.97
29	B₂	3060	3032	6.96
30	B₂	3006	2978	0.16
31	B₂	2988	2961	36.13
32	B₂	1523	1509	2.93
33	B₂	1484	1470	11.69
34	B₂	1414	1401	12.14
35	B₂	1248	1236	50.55
36	B₂	1039	1029	9.20
37	B₂	974	966	11.41
38	B₂	624	618	5.04
39	B₂	329	326	2.05

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.592
C2	0.000	1.447	-0.655
C3	0.000	-1.447	-0.655
C4	0.000	2.767	0.131
C5	0.000	-2.767	0.131
H6	0.902	1.351	-1.282
H7	-0.902	1.351	-1.282
H8	0.902	-1.351	-1.282
H9	-0.902	-1.351	-1.282
H10	0.000	3.623	-0.569
H11	0.000	-3.623	-0.569
H12	-0.896	2.838	0.771
H13	0.896	2.838	0.771
H14	0.896	-2.838	0.771
H15	-0.896	-2.838	0.771

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9102	1.9102	2.8055	2.8055	2.4802	2.4802	2.4802	2.4802	3.8041	3.8041	2.9810	2.9810	2.9810	2.9810
C2	1.9102		2.8940	1.5363	4.2869	1.1027	1.1027	3.0063	3.0063	2.1774	5.0704	2.1836	2.1836	4.6035	4.6035
C3	1.9102	2.8940		4.2869	1.5363	3.0063	3.0063	1.1027	1.1027	5.0704	2.1774	4.6035	4.6035	2.1836	2.1836
C4	2.8055	1.5363	4.2869		5.5346	2.1939	2.1939	4.4466	4.4466	1.1048	6.4281	1.1033	1.1033	5.7120	5.7120
C5	2.8055	4.2869	1.5363	5.5346		4.4466	4.4466	2.1939	2.1939	6.4281	1.1048	5.7120	5.7120	1.1033	1.1033
H6	2.4802	1.1027	3.0063	2.1939	4.4466		1.8041	2.7028	3.2496	2.5458	5.1052	3.1070	2.5340	4.6647	4.9992
H7	2.4802	1.1027	3.0063	2.1939	4.4466	1.8041		3.2496	2.7028	2.5458	5.1052	2.5340	3.1070	4.9992	4.6647
H8	2.4802	3.0063	1.1027	4.4466	2.1939	2.7028	3.2496		1.8041	5.1052	2.5458	4.9992	4.6647	2.5340	3.1070
H9	2.4802	3.0063	1.1027	4.4466	2.1939	3.2496	2.7028	1.8041		5.1052	2.5458	4.6647	4.9992	3.1070	2.5340
H10	3.8041	2.1774	5.0704	1.1048	6.4281	2.5458	2.5458	5.1052	5.1052		7.2453	1.7924	1.7924	6.6581	6.6581
H11	3.8041	5.0704	2.1774	6.4281	1.1048	5.1052	5.1052	2.5458	2.5458	7.2453		6.6581	6.6581	1.7924	1.7924
H12	2.9810	2.1836	4.6035	1.1033	5.7120	3.1070	2.5340	4.9992	4.6647	1.7924	6.6581		1.7917	5.9512	5.6751
H13	2.9810	2.1836	4.6035	1.1033	5.7120	2.5340	3.1070	4.6647	4.9992	1.7924	6.6581	1.7917		5.6751	5.9512
H14	2.9810	4.6035	2.1836	5.7120	1.1033	4.6647	4.9992	2.5340	3.1070	6.6581	1.7924	5.9512	5.6751		1.7917
H15	2.9810	4.6035	2.1836	5.7120	1.1033	4.9992	4.6647	3.1070	2.5340	6.6581	1.7924	5.6751	5.9512	1.7917

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.499	S1	C2	H6	107.788
S1	C2	H7	107.788	S1	C3	C5	108.499
S1	C3	H8	107.788	S1	C3	H9	107.788
C2	S1	C3	98.493	C2	C4	H10	109.989
C2	C4	H12	110.568	C2	C4	H13	110.568
C3	C5	H11	109.989	C3	C5	H14	110.568
C3	C5	H15	110.568	C4	C2	H6	111.419
C4	C2	H7	111.419	C5	C3	H8	111.419
C5	C3	H9	111.419	H6	C2	H7	109.781
H8	C3	H9	109.781	H10	C4	H12	108.534
H10	C4	H13	108.534	H11	C5	H14	108.534
H11	C5	H15	108.534	H12	C4	H13	108.588
H14	C5	H15	108.588

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

using model chemistry: PBEPBE/3-21G

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	0.236
2	C	-0.643
3	C	-0.643
4	C	-0.604
5	C	-0.604
6	H	0.234
7	H	0.234
8	H	0.234
9	H	0.234
10	H	0.214
11	H	0.214
12	H	0.224
13	H	0.224
14	H	0.224
15	H	0.224

<r²>	234.481
(<r²>)^1/2	15.313

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

using model chemistry: PBEPBE/3-21G

States and conformations

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