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	hartrees
Energy at 0K	-554.720179
Energy at 298.15K	-554.730508
Nuclear repulsion energy	234.276247

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3048	13.05
2	A₁	2979	2955	4.16
3	A₁	2951	2928	54.67
4	A₁	1405	1393	6.01
5	A₁	1392	1381	0.11
6	A₁	1323	1313	2.49
7	A₁	1231	1221	6.58
8	A₁	1087	1078	0.59
9	A₁	982	974	4.15
10	A₁	699	694	0.00
11	A₁	328	325	0.87
12	A₁	127	126	0.23
13	A₂	3069	3045	0.00
14	A₂	3010	2986	0.00
15	A₂	1387	1376	0.00
16	A₂	1187	1177	0.00
17	A₂	968	960	0.00
18	A₂	749	743	0.00
19	A₂	244	242	0.00
20	A₂	76	76	0.00
21	B₁	3069	3044	22.57
22	B₁	2998	2975	24.52
23	B₁	1386	1375	23.97
24	B₁	1191	1181	0.24
25	B₁	994	986	0.01
26	B₁	765	759	13.27
27	B₁	241	239	0.26
28	B₁	51	50	0.55
29	B₂	3073	3048	5.52
30	B₂	2979	2955	33.20
31	B₂	2957	2934	1.60
32	B₂	1404	1393	2.30
33	B₂	1384	1373	5.67
34	B₂	1319	1309	13.79
35	B₂	1190	1181	41.39
36	B₂	1059	1050	1.77
37	B₂	963	955	11.84
38	B₂	708	703	0.52
39	B₂	318	316	1.42

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.566
C2	0.000	1.372	-0.615
C3	0.000	-1.372	-0.615
C4	0.000	2.685	0.124
C5	0.000	-2.685	0.124
H6	0.897	1.277	-1.268
H7	-0.897	1.277	-1.268
H8	0.897	-1.277	-1.268
H9	-0.897	-1.277	-1.268
H10	0.000	3.539	-0.583
H11	0.000	-3.539	-0.583
H12	-0.896	2.778	0.772
H13	0.896	2.778	0.772
H14	0.896	-2.778	0.772
H15	-0.896	-2.778	0.772

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8100	1.8100	2.7207	2.7207	2.4077	2.4077	2.4077	2.4077	3.7209	3.7209	2.9260	2.9260	2.9260	2.9260
C2	1.8100		2.7431	1.5067	4.1229	1.1131	1.1131	2.8716	2.8716	2.1677	4.9107	2.1693	2.1693	4.4661	4.4661
C3	1.8100	2.7431		4.1229	1.5067	2.8716	2.8716	1.1131	1.1131	4.9107	2.1677	4.4661	4.4661	2.1693	2.1693
C4	2.7207	1.5067	4.1229		5.3692	2.1727	2.1727	4.2937	4.2937	1.1090	6.2636	1.1098	1.1098	5.5733	5.5733
C5	2.7207	4.1229	1.5067	5.3692		4.2937	4.2937	2.1727	2.1727	6.2636	1.1090	5.5733	5.5733	1.1098	1.1098
H6	2.4077	1.1131	2.8716	2.1727	4.2937		1.7944	2.5545	3.1217	2.5276	4.9466	3.1027	2.5324	4.5393	4.8805
H7	2.4077	1.1131	2.8716	2.1727	4.2937	1.7944		3.1217	2.5545	2.5276	4.9466	2.5324	3.1027	4.8805	4.5393
H8	2.4077	2.8716	1.1131	4.2937	2.1727	2.5545	3.1217		1.7944	4.9466	2.5276	4.8805	4.5393	2.5324	3.1027
H9	2.4077	2.8716	1.1131	4.2937	2.1727	3.1217	2.5545	1.7944		4.9466	2.5276	4.5393	4.8805	3.1027	2.5324
H10	3.7209	2.1677	4.9107	1.1090	6.2636	2.5276	2.5276	4.9466	4.9466		7.0780	1.7943	1.7943	6.5225	6.5225
H11	3.7209	4.9107	2.1677	6.2636	1.1090	4.9466	4.9466	2.5276	2.5276	7.0780		6.5225	6.5225	1.7943	1.7943
H12	2.9260	2.1693	4.4661	1.1098	5.5733	3.1027	2.5324	4.8805	4.5393	1.7943	6.5225		1.7911	5.8373	5.5558
H13	2.9260	2.1693	4.4661	1.1098	5.5733	2.5324	3.1027	4.5393	4.8805	1.7943	6.5225	1.7911		5.5558	5.8373
H14	2.9260	4.4661	2.1693	5.5733	1.1098	4.5393	4.8805	2.5324	3.1027	6.5225	1.7943	5.8373	5.5558		1.7911
H15	2.9260	4.4661	2.1693	5.5733	1.1098	4.8805	4.5393	3.1027	2.5324	6.5225	1.7943	5.5558	5.8373	1.7911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.893	S1	C2	H6	108.546
S1	C2	H7	108.546	S1	C3	C5	109.893
S1	C3	H8	108.546	S1	C3	H9	108.546
C2	S1	C3	98.531	C2	C4	H10	111.022
C2	C4	H12	111.101	C2	C4	H13	111.101
C3	C5	H11	111.022	C3	C5	H14	111.101
C3	C5	H15	111.101	C4	C2	H6	111.172
C4	C2	H7	111.172	C5	C3	H8	111.172
C5	C3	H9	111.172	H6	C2	H7	107.418
H8	C3	H9	107.418	H10	C4	H12	107.934
H10	C4	H13	107.934	H11	C5	H14	107.934
H11	C5	H15	107.934	H12	C4	H13	107.596
H14	C5	H15	107.596

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

using model chemistry: SVWN/cc-pVDZ

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	-0.037
2	C	-0.235
3	C	-0.235
4	C	-0.158
5	C	-0.158
6	H	0.087
7	H	0.087
8	H	0.087
9	H	0.087
10	H	0.073
11	H	0.073
12	H	0.082
13	H	0.082
14	H	0.082
15	H	0.082

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: SVWN/cc-pVDZ

States and conformations

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