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	hartrees
Energy at 0K	-556.619905
Energy at 298.15K	-556.630404
Nuclear repulsion energy	233.974840

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	2999	44.67
2	A₁	3057	2930	0.75
3	A₁	3050	2924	71.70
4	A₁	1519	1456	6.20
5	A₁	1502	1440	0.06
6	A₁	1422	1363	2.74
7	A₁	1326	1271	15.86
8	A₁	1110	1064	0.33
9	A₁	1010	968	3.50
10	A₁	704	675	0.06
11	A₁	328	315	1.04
12	A₁	130	125	0.22
13	A₂	3138	3008	0.00
14	A₂	3099	2970	0.00
15	A₂	1508	1445	0.00
16	A₂	1270	1218	0.00
17	A₂	1043	1000	0.00
18	A₂	786	754	0.00
19	A₂	251	241	0.00
20	A₂	80	77	0.00
21	B₁	3137	3007	68.84
22	B₁	3093	2965	23.86
23	B₁	1507	1445	21.73
24	B₁	1276	1224	0.24
25	B₁	1067	1022	1.38
26	B₁	807	773	13.82
27	B₁	248	238	0.22
28	B₁	54	51	0.91
29	B₂	3129	2999	14.57
30	B₂	3056	2930	56.37
31	B₂	3052	2926	1.16
32	B₂	1518	1455	1.06
33	B₂	1493	1431	7.53
34	B₂	1419	1360	6.81
35	B₂	1287	1234	44.20
36	B₂	1063	1019	3.12
37	B₂	1005	963	6.46
38	B₂	705	676	1.53
39	B₂	330	316	1.06

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.558
C2	0.000	1.385	-0.617
C3	0.000	-1.385	-0.617
C4	0.000	2.704	0.131
C5	0.000	-2.704	0.131
H6	0.884	1.306	-1.255
H7	-0.884	1.306	-1.255
H8	0.884	-1.306	-1.255
H9	-0.884	-1.306	-1.255
H10	0.000	3.540	-0.571
H11	0.000	-3.540	-0.571
H12	-0.882	2.800	0.766
H13	0.882	2.800	0.766
H14	0.882	-2.800	0.766
H15	-0.882	-2.800	0.766

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8164	1.8164	2.7377	2.7377	2.4026	2.4026	2.4026	2.4026	3.7158	3.7158	2.9427	2.9427	2.9427	2.9427
C2	1.8164		2.7694	1.5169	4.1568	1.0924	1.0924	2.9027	2.9027	2.1558	4.9249	2.1663	2.1663	4.4944	4.4944
C3	1.8164	2.7694		4.1568	1.5169	2.9027	2.9027	1.0924	1.0924	4.9249	2.1558	4.4944	4.4944	2.1663	2.1663
C4	2.7377	1.5169	4.1568		5.4083	2.1580	2.1580	4.3337	4.3337	1.0917	6.2835	1.0910	1.0910	5.6101	5.6101
C5	2.7377	4.1568	1.5169	5.4083		4.3337	4.3337	2.1580	2.1580	6.2835	1.0917	5.6101	5.6101	1.0910	1.0910
H6	2.4026	1.0924	2.9027	2.1580	4.3337		1.7672	2.6115	3.1532	2.4980	4.9729	3.0711	2.5126	4.5755	4.9045
H7	2.4026	1.0924	2.9027	2.1580	4.3337	1.7672		3.1532	2.6115	2.4980	4.9729	2.5126	3.0711	4.9045	4.5755
H8	2.4026	2.9027	1.0924	4.3337	2.1580	2.6115	3.1532		1.7672	4.9729	2.4980	4.9045	4.5755	2.5126	3.0711
H9	2.4026	2.9027	1.0924	4.3337	2.1580	3.1532	2.6115	1.7672		4.9729	2.4980	4.5755	4.9045	3.0711	2.5126
H10	3.7158	2.1558	4.9249	1.0917	6.2835	2.4980	2.4980	4.9729	4.9729		7.0800	1.7644	1.7644	6.5388	6.5388
H11	3.7158	4.9249	2.1558	6.2835	1.0917	4.9729	4.9729	2.4980	2.4980	7.0800		6.5388	6.5388	1.7644	1.7644
H12	2.9427	2.1663	4.4944	1.0910	5.6101	3.0711	2.5126	4.9045	4.5755	1.7644	6.5388		1.7649	5.8709	5.5993
H13	2.9427	2.1663	4.4944	1.0910	5.6101	2.5126	3.0711	4.5755	4.9045	1.7644	6.5388	1.7649		5.5993	5.8709
H14	2.9427	4.4944	2.1663	5.6101	1.0910	4.5755	4.9045	2.5126	3.0711	6.5388	1.7644	5.8709	5.5993		1.7649
H15	2.9427	4.4944	2.1663	5.6101	1.0910	4.9045	4.5755	3.0711	2.5126	6.5388	1.7644	5.5993	5.8709	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.107	S1	C2	H6	108.816
S1	C2	H7	108.816	S1	C3	C5	110.107
S1	C3	H8	108.816	S1	C3	H9	108.816
C2	S1	C3	99.342	C2	C4	H10	110.403
C2	C4	H12	111.286	C2	C4	H13	111.286
C3	C5	H11	110.403	C3	C5	H14	111.286
C3	C5	H15	111.286	C4	C2	H6	110.535
C4	C2	H7	110.535	C5	C3	H8	110.535
C5	C3	H9	110.535	H6	C2	H7	107.971
H8	C3	H9	107.971	H10	C4	H12	107.877
H10	C4	H13	107.877	H11	C5	H14	107.877
H11	C5	H15	107.877	H12	C4	H13	107.970
H14	C5	H15	107.970

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

using model chemistry: B1B95/6-311G*

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	0.143
2	C	-0.582
3	C	-0.582
4	C	-0.665
5	C	-0.665
6	H	0.241
7	H	0.241
8	H	0.241
9	H	0.241
10	H	0.226
11	H	0.226
12	H	0.234
13	H	0.234
14	H	0.234
15	H	0.234

<r²>	224.403
(<r²>)^1/2	14.980

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

using model chemistry: B1B95/6-311G*

States and conformations

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