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	hartrees
Energy at 0K	-556.741974
Energy at 298.15K	-556.752456
HF Energy	-556.741974
Nuclear repulsion energy	232.630101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3090	2989	38.58
2	A₁	3031	2932	0.30
3	A₁	3027	2929	58.67
4	A₁	1504	1456	4.65
5	A₁	1491	1442	0.02
6	A₁	1415	1369	2.50
7	A₁	1314	1271	5.92
8	A₁	1097	1062	0.05
9	A₁	991	959	3.67
10	A₁	684	662	0.05
11	A₁	326	315	0.69
12	A₁	139	134	0.27
13	A₂	3101	3000	0.00
14	A₂	3066	2966	0.00
15	A₂	1494	1445	0.00
16	A₂	1265	1224	0.00
17	A₂	1034	1000	0.00
18	A₂	784	759	0.00
19	A₂	238	231	0.00
20	A₂	85	82	0.00
21	B₁	3099	2999	54.95
22	B₁	3061	2961	12.77
23	B₁	1493	1445	16.76
24	B₁	1270	1229	0.00
25	B₁	1054	1020	0.03
26	B₁	801	775	6.54
27	B₁	233	226	0.20
28	B₁	57	55	0.82
29	B₂	3090	2990	10.76
30	B₂	3030	2932	51.64
31	B₂	3028	2929	4.42
32	B₂	1504	1455	0.50
33	B₂	1485	1437	7.39
34	B₂	1414	1368	1.70
35	B₂	1280	1238	46.20
36	B₂	1047	1013	2.62
37	B₂	989	957	5.05
38	B₂	681	659	1.99
39	B₂	335	324	0.91

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.551
C2	0.000	1.402	-0.619
C3	0.000	-1.402	-0.619
C4	0.000	2.726	0.139
C5	0.000	-2.726	0.139
H6	0.883	1.329	-1.256
H7	-0.883	1.329	-1.256
H8	0.883	-1.329	-1.256
H9	-0.883	-1.329	-1.256
H10	0.000	3.560	-0.564
H11	0.000	-3.560	-0.564
H12	-0.883	2.816	0.773
H13	0.883	2.816	0.773
H14	0.883	-2.816	0.773
H15	-0.883	-2.816	0.773

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8264	1.8264	2.7565	2.7565	2.4104	2.4104	2.4104	2.4104	3.7300	3.7300	2.9596	2.9596	2.9596	2.9596
C2	1.8264		2.8045	1.5253	4.1970	1.0909	1.0909	2.9400	2.9400	2.1580	4.9621	2.1715	2.1715	4.5290	4.5290
C3	1.8264	2.8045		4.1970	1.5253	2.9400	2.9400	1.0909	1.0909	4.9621	2.1580	4.5290	4.5290	2.1715	2.1715
C4	2.7565	1.5253	4.1970		5.4512	2.1625	2.1625	4.3777	4.3777	1.0907	6.3243	1.0900	1.0900	5.6473	5.6473
C5	2.7565	4.1970	1.5253	5.4512		4.3777	4.3777	2.1625	2.1625	6.3243	1.0907	5.6473	5.6473	1.0900	1.0900
H6	2.4104	1.0909	2.9400	2.1625	4.3777		1.7657	2.6578	3.1908	2.4969	5.0155	3.0730	2.5153	4.6148	4.9410
H7	2.4104	1.0909	2.9400	2.1625	4.3777	1.7657		3.1908	2.6578	2.4969	5.0155	2.5153	3.0730	4.9410	4.6148
H8	2.4104	2.9400	1.0909	4.3777	2.1625	2.6578	3.1908		1.7657	5.0155	2.4969	4.9410	4.6148	2.5153	3.0730
H9	2.4104	2.9400	1.0909	4.3777	2.1625	3.1908	2.6578	1.7657		5.0155	2.4969	4.6148	4.9410	3.0730	2.5153
H10	3.7300	2.1580	4.9621	1.0907	6.3243	2.4969	2.4969	5.0155	5.0155		7.1191	1.7654	1.7654	6.5739	6.5739
H11	3.7300	4.9621	2.1580	6.3243	1.0907	5.0155	5.0155	2.4969	2.4969	7.1191		6.5739	6.5739	1.7654	1.7654
H12	2.9596	2.1715	4.5290	1.0900	5.6473	3.0730	2.5153	4.9410	4.6148	1.7654	6.5739		1.7651	5.9027	5.6326
H13	2.9596	2.1715	4.5290	1.0900	5.6473	2.5153	3.0730	4.6148	4.9410	1.7654	6.5739	1.7651		5.6326	5.9027
H14	2.9596	4.5290	2.1715	5.6473	1.0900	4.6148	4.9410	2.5153	3.0730	6.5739	1.7654	5.9027	5.6326		1.7651
H15	2.9596	4.5290	2.1715	5.6473	1.0900	4.9410	4.6148	3.0730	2.5153	6.5739	1.7654	5.6326	5.9027	1.7651

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.332	S1	C2	H6	108.799
S1	C2	H7	108.799	S1	C3	C5	110.332
S1	C3	H8	108.799	S1	C3	H9	108.799
C2	S1	C3	100.307	C2	C4	H10	110.052
C2	C4	H12	111.166	C2	C4	H13	111.166
C3	C5	H11	110.052	C3	C5	H14	111.166
C3	C5	H15	111.166	C4	C2	H6	110.399
C4	C2	H7	110.399	C5	C3	H8	110.399
C5	C3	H9	110.399	H6	C2	H7	108.054
H8	C3	H9	108.054	H10	C4	H12	108.106
H10	C4	H13	108.106	H11	C5	H14	108.106
H11	C5	H15	108.106	H12	C4	H13	108.132
H14	C5	H15	108.132

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.086
2	C	-0.191
3	C	-0.191
4	C	-0.717
5	C	-0.717
6	H	0.177
7	H	0.177
8	H	0.177
9	H	0.177
10	H	0.179
11	H	0.179
12	H	0.209
13	H	0.209
14	H	0.209
15	H	0.209

<r²>	227.490
(<r²>)^1/2	15.083

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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