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	hartrees
Energy at 0K	-556.558494
Energy at 298.15K	-556.568842
HF Energy	-556.558494
Nuclear repulsion energy	231.514058

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3066	3013	49.39
2	A₁	2991	2940	1.56
3	A₁	2980	2929	80.39
4	A₁	1482	1457	4.51
5	A₁	1468	1443	0.35
6	A₁	1390	1366	1.77
7	A₁	1296	1273	12.67
8	A₁	1079	1061	0.18
9	A₁	978	961	3.77
10	A₁	669	658	0.11
11	A₁	324	318	0.87
12	A₁	135	133	0.27
13	A₂	3077	3024	0.00
14	A₂	3030	2978	0.00
15	A₂	1471	1446	0.00
16	A₂	1239	1218	0.00
17	A₂	1017	1000	0.00
18	A₂	775	762	0.00
19	A₂	245	241	0.00
20	A₂	63	62	0.00
21	B₁	3077	3024	67.17
22	B₁	3024	2972	26.94
23	B₁	1471	1445	18.91
24	B₁	1245	1224	0.02
25	B₁	1040	1022	0.02
26	B₁	793	779	7.67
27	B₁	243	238	0.12
28	B₁	46	46	0.83
29	B₂	3066	3013	11.64
30	B₂	2991	2939	72.85
31	B₂	2981	2929	1.00
32	B₂	1482	1456	1.19
33	B₂	1461	1436	8.52
34	B₂	1387	1364	3.67
35	B₂	1256	1235	59.04
36	B₂	1031	1013	3.04
37	B₂	973	957	6.55
38	B₂	663	652	2.22
39	B₂	331	326	1.21

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.570
C2	0.000	1.401	-0.622
C3	0.000	-1.401	-0.622
C4	0.000	2.737	0.126
C5	0.000	-2.737	0.126
H6	0.891	1.317	-1.262
H7	-0.891	1.317	-1.262
H8	0.891	-1.317	-1.262
H9	-0.891	-1.317	-1.262
H10	0.000	3.570	-0.591
H11	0.000	-3.570	-0.591
H12	-0.889	2.834	0.763
H13	0.889	2.834	0.763
H14	0.889	-2.834	0.763
H15	-0.889	-2.834	0.763

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8395	1.8395	2.7725	2.7725	2.4263	2.4263	2.4263	2.4263	3.7540	3.7540	2.9764	2.9764	2.9764	2.9764
C2	1.8395		2.8024	1.5307	4.2049	1.1003	1.1003	2.9316	2.9316	2.1691	4.9714	2.1820	2.1820	4.5436	4.5436
C3	1.8395	2.8024		4.2049	1.5307	2.9316	2.9316	1.1003	1.1003	4.9714	2.1691	4.5436	4.5436	2.1820	2.1820
C4	2.7725	1.5307	4.2049		5.4734	2.1763	2.1763	4.3769	4.3769	1.0992	6.3474	1.0982	1.0982	5.6770	5.6770
C5	2.7725	4.2049	1.5307	5.4734		4.3769	4.3769	2.1763	2.1763	6.3474	1.0992	5.6770	5.6770	1.0982	1.0982
H6	2.4263	1.1003	2.9316	2.1763	4.3769		1.7810	2.6347	3.1802	2.5138	5.0131	3.0937	2.5303	4.6190	4.9501
H7	2.4263	1.1003	2.9316	2.1763	4.3769	1.7810		3.1802	2.6347	2.5138	5.0131	2.5303	3.0937	4.9501	4.6190
H8	2.4263	2.9316	1.1003	4.3769	2.1763	2.6347	3.1802		1.7810	5.0131	2.5138	4.9501	4.6190	2.5303	3.0937
H9	2.4263	2.9316	1.1003	4.3769	2.1763	3.1802	2.6347	1.7810		5.0131	2.5138	4.6190	4.9501	3.0937	2.5303
H10	3.7540	2.1691	4.9714	1.0992	6.3474	2.5138	2.5138	5.0131	5.0131		7.1402	1.7791	1.7791	6.6056	6.6056
H11	3.7540	4.9714	2.1691	6.3474	1.0992	5.0131	5.0131	2.5138	2.5138	7.1402		6.6056	6.6056	1.7791	1.7791
H12	2.9764	2.1820	4.5436	1.0982	5.6770	3.0937	2.5303	4.9501	4.6190	1.7791	6.6056		1.7789	5.9403	5.6677
H13	2.9764	2.1820	4.5436	1.0982	5.6770	2.5303	3.0937	4.6190	4.9501	1.7791	6.6056	1.7789		5.6677	5.9403
H14	2.9764	4.5436	2.1820	5.6770	1.0982	4.6190	4.9501	2.5303	3.0937	6.6056	1.7791	5.9403	5.6677		1.7789
H15	2.9764	4.5436	2.1820	5.6770	1.0982	4.9501	4.6190	3.0937	2.5303	6.6056	1.7791	5.6677	5.9403	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.000	S1	C2	H6	109.664
S1	C2	H7	109.664	S1	C3	C5	109.000
S1	C3	H8	109.664	S1	C3	H9	109.664
C2	S1	C3	105.615	C2	C4	H10	109.376
C2	C4	H12	109.818	C2	C4	H13	109.818
C3	C5	H11	109.376	C3	C5	H14	109.818
C3	C5	H15	109.818	C4	C2	H6	109.550
C4	C2	H7	109.550	C5	C3	H8	109.550
C5	C3	H9	109.550	H6	C2	H7	109.400
H8	C3	H9	109.400	H10	C4	H12	109.515
H10	C4	H13	109.515	H11	C5	H14	109.515
H11	C5	H15	109.515	H12	C4	H13	108.786
H14	C5	H15	108.786

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

using model chemistry: B97D3/6-31+G**

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	-0.076
2	C	-0.160
3	C	-0.160
4	C	-0.649
5	C	-0.649
6	H	0.174
7	H	0.174
8	H	0.174
9	H	0.174
10	H	0.160
11	H	0.160
12	H	0.170
13	H	0.170
14	H	0.170
15	H	0.170

<r²>	228.875
(<r²>)^1/2	15.129

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

using model chemistry: B97D3/6-31+G**

States and conformations

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