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	hartrees
Energy at 0K	-556.447074
Energy at 298.15K	-556.457279
Nuclear repulsion energy	225.771726

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3039	3016	56.98
2	A₁	2989	2966	47.34
3	A₁	2972	2949	4.50
4	A₁	1513	1502	5.49
5	A₁	1495	1484	0.27
6	A₁	1423	1412	3.69
7	A₁	1298	1288	14.27
8	A₁	1083	1074	0.01
9	A₁	979	971	4.38
10	A₁	609	605	0.16
11	A₁	299	297	1.16
12	A₁	126	125	0.48
13	A₂	3065	3041	0.00
14	A₂	3036	3013	0.00
15	A₂	1500	1489	0.00
16	A₂	1254	1245	0.00
17	A₂	1018	1010	0.00
18	A₂	787	781	0.00
19	A₂	236	234	0.00
20	A₂	63	63	0.00
21	B₁	3064	3040	98.96
22	B₁	3035	3012	5.13
23	B₁	1500	1488	15.18
24	B₁	1259	1249	0.22
25	B₁	1035	1028	0.00
26	B₁	802	796	12.42
27	B₁	235	233	0.15
28	B₁	42	42	0.80
29	B₂	3040	3017	8.76
30	B₂	2989	2966	1.45
31	B₂	2972	2949	64.36
32	B₂	1513	1501	1.30
33	B₂	1488	1477	8.74
34	B₂	1422	1412	2.96
35	B₂	1259	1250	73.67
36	B₂	1040	1033	5.87
37	B₂	975	967	10.57
38	B₂	594	589	7.77
39	B₂	323	321	2.04

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.606
C2	0.000	1.468	-0.648
C3	0.000	-1.468	-0.648
C4	0.000	2.804	0.115
C5	0.000	-2.804	0.115
H6	0.897	1.364	-1.280
H7	-0.897	1.364	-1.280
H8	0.897	-1.364	-1.280
H9	-0.897	-1.364	-1.280
H10	0.000	3.646	-0.599
H11	0.000	-3.646	-0.599
H12	-0.893	2.899	0.755
H13	0.893	2.899	0.755
H14	0.893	-2.899	0.755
H15	-0.893	-2.899	0.755

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.9303	1.9303	2.8461	2.8461	2.4943	2.4943	2.4943	2.4943	3.8403	3.8403	3.0368	3.0368	3.0368	3.0368
C2	1.9303		2.9355	1.5384	4.3389	1.1021	1.1021	3.0373	3.0373	2.1792	5.1144	2.1938	2.1938	4.6723	4.6723
C3	1.9303	2.9355		4.3389	1.5384	3.0373	3.0373	1.1021	1.1021	5.1144	2.1792	4.6723	4.6723	2.1938	2.1938
C4	2.8461	1.5384	4.3389		5.6070	2.1957	2.1957	4.4858	4.4858	1.1047	6.4893	1.1025	1.1025	5.8071	5.8071
C5	2.8461	4.3389	1.5384	5.6070		4.4858	4.4858	2.1957	2.1957	6.4893	1.1047	5.8071	5.8071	1.1025	1.1025
H6	2.4943	1.1021	3.0373	2.1957	4.4858		1.7944	2.7290	3.2660	2.5447	5.1359	3.1140	2.5481	4.7238	5.0516
H7	2.4943	1.1021	3.0373	2.1957	4.4858	1.7944		3.2660	2.7290	2.5447	5.1359	2.5481	3.1140	5.0516	4.7238
H8	2.4943	3.0373	1.1021	4.4858	2.1957	2.7290	3.2660		1.7944	5.1359	2.5447	5.0516	4.7238	2.5481	3.1140
H9	2.4943	3.0373	1.1021	4.4858	2.1957	3.2660	2.7290	1.7944		5.1359	2.5447	4.7238	5.0516	3.1140	2.5481
H10	3.8403	2.1792	5.1144	1.1047	6.4893	2.5447	2.5447	5.1359	5.1359		7.2928	1.7858	1.7858	6.7430	6.7430
H11	3.8403	5.1144	2.1792	6.4893	1.1047	5.1359	5.1359	2.5447	2.5447	7.2928		6.7430	6.7430	1.7858	1.7858
H12	3.0368	2.1938	4.6723	1.1025	5.8071	3.1140	2.5481	5.0516	4.7238	1.7858	6.7430		1.7857	6.0662	5.7974
H13	3.0368	2.1938	4.6723	1.1025	5.8071	2.5481	3.1140	4.7238	5.0516	1.7858	6.7430	1.7857		5.7974	6.0662
H14	3.0368	4.6723	2.1938	5.8071	1.1025	4.7238	5.0516	2.5481	3.1140	6.7430	1.7858	6.0662	5.7974		1.7857
H15	3.0368	4.6723	2.1938	5.8071	1.1025	5.0516	4.7238	3.1140	2.5481	6.7430	1.7858	5.7974	6.0662	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.762	S1	C2	H6	107.519
S1	C2	H7	107.519	S1	C3	C5	109.762
S1	C3	H8	107.519	S1	C3	H9	107.519
C2	S1	C3	98.995	C2	C4	H10	109.994
C2	C4	H12	111.271	C2	C4	H13	111.271
C3	C5	H11	109.994	C3	C5	H14	111.271
C3	C5	H15	111.271	C4	C2	H6	111.447
C4	C2	H7	111.447	C5	C3	H8	111.447
C5	C3	H9	111.447	H6	C2	H7	108.991
H8	C3	H9	108.991	H10	C4	H12	108.012
H10	C4	H13	108.012	H11	C5	H14	108.012
H11	C5	H15	108.012	H12	C4	H13	108.158
H14	C5	H15	108.158

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

using model chemistry: BLYP/6-31G

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	0.137
2	C	-0.406
3	C	-0.406
4	C	-0.365
5	C	-0.365
6	H	0.147
7	H	0.147
8	H	0.147
9	H	0.147
10	H	0.127
11	H	0.127
12	H	0.142
13	H	0.142
14	H	0.142
15	H	0.142

<r²>	239.585
(<r²>)^1/2	15.479

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

using model chemistry: BLYP/6-31G

States and conformations

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