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	hartrees
Energy at 0K	-556.740137
Energy at 298.15K	-556.750594
HF Energy	-556.740137
Nuclear repulsion energy	233.043613

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3096	2980	38.74
2	A₁	3035	2921	2.23
3	A₁	3026	2913	58.59
4	A₁	1506	1449	4.30
5	A₁	1493	1437	0.00
6	A₁	1416	1363	2.93
7	A₁	1314	1264	5.67
8	A₁	1098	1057	0.08
9	A₁	993	956	3.25
10	A₁	689	663	0.05
11	A₁	328	316	0.58
12	A₁	137	132	0.23
13	A₂	3106	2989	0.00
14	A₂	3065	2951	0.00
15	A₂	1494	1438	0.00
16	A₂	1265	1218	0.00
17	A₂	1033	994	0.00
18	A₂	786	756	0.00
19	A₂	239	230	0.00
20	A₂	81	78	0.00
21	B₁	3105	2988	57.47
22	B₁	3060	2946	19.03
23	B₁	1494	1438	17.24
24	B₁	1269	1221	0.01
25	B₁	1054	1014	0.07
26	B₁	803	773	6.35
27	B₁	234	225	0.26
28	B₁	54	52	0.81
29	B₂	3096	2980	11.09
30	B₂	3035	2921	52.53
31	B₂	3026	2913	3.15
32	B₂	1505	1449	0.47
33	B₂	1487	1431	7.97
34	B₂	1415	1362	2.22
35	B₂	1279	1232	45.57
36	B₂	1047	1008	3.03
37	B₂	991	954	4.46
38	B₂	686	661	1.42
39	B₂	335	322	0.92

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.444
C2	0.000	1.401	-0.624
C3	0.000	-1.401	-0.624
C4	0.000	2.674	0.229
C5	0.000	-2.674	0.229
H6	0.864	1.385	-1.236
H7	-0.864	1.385	-1.236
H8	0.864	-1.385	-1.236
H9	-0.864	-1.385	-1.236
H10	0.000	3.525	-0.406
H11	0.000	-3.525	-0.406
H12	-0.866	2.695	0.850
H13	0.866	2.695	0.850
H14	0.866	-2.695	0.850
H15	-0.866	-2.695	0.850

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7615	1.7615	2.6827	2.6827	2.3421	2.3421	2.3421	2.3421	3.6257	3.6257	2.8595	2.8595	2.8595	2.8595
C2	1.7615		2.8025	1.5321	4.1637	1.0587	1.0587	2.9807	2.9807	2.1347	4.9309	2.1434	2.1434	4.4383	4.4383
C3	1.7615	2.8025		4.1637	1.5321	2.9807	2.9807	1.0587	1.0587	4.9309	2.1347	4.4383	4.4383	2.1434	2.1434
C4	2.6827	1.5321	4.1637		5.3482	2.1338	2.1338	4.4011	4.4011	1.0614	6.2313	1.0657	1.0657	5.4736	5.4736
C5	2.6827	4.1637	1.5321	5.3482		4.4011	4.4011	2.1338	2.1338	6.2313	1.0614	5.4736	5.4736	1.0657	1.0657
H6	2.3421	1.0587	2.9807	2.1338	4.4011		1.7272	2.7704	3.2646	2.4521	5.0540	3.0094	2.4627	4.5822	4.8977
H7	2.3421	1.0587	2.9807	2.1338	4.4011	1.7272		3.2646	2.7704	2.4521	5.0540	2.4627	3.0094	4.8977	4.5822
H8	2.3421	2.9807	1.0587	4.4011	2.1338	2.7704	3.2646		1.7272	5.0540	2.4521	4.8977	4.5822	2.4627	3.0094
H9	2.3421	2.9807	1.0587	4.4011	2.1338	3.2646	2.7704	1.7272		5.0540	2.4521	4.5822	4.8977	3.0094	2.4627
H10	3.6257	2.1347	4.9309	1.0614	6.2313	2.4521	2.4521	5.0540	5.0540		7.0496	1.7364	1.7364	6.4039	6.4039
H11	3.6257	4.9309	2.1347	6.2313	1.0614	5.0540	5.0540	2.4521	2.4521	7.0496		6.4039	6.4039	1.7364	1.7364
H12	2.8595	2.1434	4.4383	1.0657	5.4736	3.0094	2.4627	4.8977	4.5822	1.7364	6.4039		1.7321	5.6611	5.3896
H13	2.8595	2.1434	4.4383	1.0657	5.4736	2.4627	3.0094	4.5822	4.8977	1.7364	6.4039	1.7321		5.3896	5.6611
H14	2.8595	4.4383	2.1434	5.4736	1.0657	4.5822	4.8977	2.4627	3.0094	6.4039	1.7364	5.6611	5.3896		1.7321
H15	2.8595	4.4383	2.1434	5.4736	1.0657	4.8977	4.5822	3.0094	2.4627	6.4039	1.7364	5.3896	5.6611	1.7321

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.882	S1	C2	H6	109.774
S1	C2	H7	109.774	S1	C3	C5	108.882
S1	C3	H8	109.774	S1	C3	H9	109.774
C2	S1	C3	105.406	C2	C4	H10	109.449
C2	C4	H12	109.894	C2	C4	H13	109.894
C3	C5	H11	109.449	C3	C5	H14	109.894
C3	C5	H15	109.894	C4	C2	H6	109.541
C4	C2	H7	109.541	C5	C3	H8	109.541
C5	C3	H9	109.541	H6	C2	H7	109.315
H8	C3	H9	109.315	H10	C4	H12	109.436
H10	C4	H13	109.436	H11	C5	H14	109.436
H11	C5	H15	109.436	H12	C4	H13	108.714
H14	C5	H15	108.714

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

using model chemistry: B3LYP/Def2TZVPP

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	-0.122
2	C	-0.127
3	C	-0.127
4	C	-0.250
5	C	-0.250
6	H	0.088
7	H	0.088
8	H	0.088
9	H	0.088
10	H	0.082
11	H	0.082
12	H	0.090
13	H	0.090
14	H	0.090
15	H	0.090

<r²>	226.630
(<r²>)^1/2	15.054

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

using model chemistry: B3LYP/Def2TZVPP

States and conformations

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