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	hartrees
Energy at 0K	-556.503357
Energy at 298.15K	-556.513643
HF Energy	-556.503357
Nuclear repulsion energy	229.587148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	3012	47.85
2	A₁	2976	2952	1.39
3	A₁	2964	2940	63.17
4	A₁	1499	1487	2.23
5	A₁	1483	1471	1.59
6	A₁	1402	1390	1.01
7	A₁	1293	1283	12.50
8	A₁	1075	1067	0.07
9	A₁	966	959	2.93
10	A₁	651	646	0.11
11	A₁	313	310	0.90
12	A₁	131	130	0.33
13	A₂	3050	3025	0.00
14	A₂	3006	2981	0.00
15	A₂	1486	1474	0.00
16	A₂	1243	1233	0.00
17	A₂	1014	1006	0.00
18	A₂	774	768	0.00
19	A₂	243	241	0.00
20	A₂	75	74	0.00
21	B₁	3049	3024	69.19
22	B₁	3002	2977	28.01
23	B₁	1486	1474	11.82
24	B₁	1247	1237	0.05
25	B₁	1036	1028	0.18
26	B₁	790	783	8.89
27	B₁	240	238	0.20
28	B₁	49	49	0.76
29	B₂	3037	3012	10.61
30	B₂	2976	2952	57.94
31	B₂	2965	2941	1.49
32	B₂	1499	1487	0.32
33	B₂	1476	1464	9.32
34	B₂	1400	1389	0.53
35	B₂	1256	1246	71.43
36	B₂	1026	1018	4.99
37	B₂	964	956	4.79
38	B₂	642	637	2.84
39	B₂	324	322	1.07

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.435
C2	0.000	1.411	-0.624
C3	0.000	-1.411	-0.624
C4	0.000	2.686	0.236
C5	0.000	-2.686	0.236
H6	0.863	1.397	-1.235
H7	-0.863	1.397	-1.235
H8	0.863	-1.397	-1.235
H9	-0.863	-1.397	-1.235
H10	0.000	3.538	-0.396
H11	0.000	-3.538	-0.396
H12	-0.867	2.703	0.857
H13	0.867	2.703	0.857
H14	0.867	-2.703	0.857
H15	-0.867	-2.703	0.857

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7646	1.7646	2.6930	2.6930	2.3425	2.3425	2.3425	2.3425	3.6342	3.6342	2.8698	2.8698	2.8698	2.8698
C2	1.7646		2.8222	1.5379	4.1862	1.0573	1.0573	3.0006	3.0006	2.1391	4.9544	2.1482	2.1482	4.4579	4.4579
C3	1.7646	2.8222		4.1862	1.5379	3.0006	3.0006	1.0573	1.0573	4.9544	2.1391	4.4579	4.4579	2.1482	2.1482
C4	2.6930	1.5379	4.1862		5.3713	2.1379	2.1379	4.4248	4.4248	1.0610	6.2556	1.0661	1.0661	5.4932	5.4932
C5	2.6930	4.1862	1.5379	5.3713		4.4248	4.4248	2.1379	2.1379	6.2556	1.0610	5.4932	5.4932	1.0661	1.0661
H6	2.3425	1.0573	3.0006	2.1379	4.4248		1.7255	2.7942	3.2841	2.4562	5.0798	3.0124	2.4666	4.6033	4.9174
H7	2.3425	1.0573	3.0006	2.1379	4.4248	1.7255		3.2841	2.7942	2.4562	5.0798	2.4666	3.0124	4.9174	4.6033
H8	2.3425	3.0006	1.0573	4.4248	2.1379	2.7942	3.2841		1.7255	5.0798	2.4562	4.9174	4.6033	2.4666	3.0124
H9	2.3425	3.0006	1.0573	4.4248	2.1379	3.2841	2.7942	1.7255		5.0798	2.4562	4.6033	4.9174	3.0124	2.4666
H10	3.6342	2.1391	4.9544	1.0610	6.2556	2.4562	2.4562	5.0798	5.0798		7.0760	1.7369	1.7369	6.4243	6.4243
H11	3.6342	4.9544	2.1391	6.2556	1.0610	5.0798	5.0798	2.4562	2.4562	7.0760		6.4243	6.4243	1.7369	1.7369
H12	2.8698	2.1482	4.4579	1.0661	5.4932	3.0124	2.4666	4.9174	4.6033	1.7369	6.4243		1.7331	5.6773	5.4063
H13	2.8698	2.1482	4.4579	1.0661	5.4932	2.4666	3.0124	4.6033	4.9174	1.7369	6.4243	1.7331		5.4063	5.6773
H14	2.8698	4.4579	2.1482	5.4932	1.0661	4.6033	4.9174	2.4666	3.0124	6.4243	1.7369	5.6773	5.4063		1.7331
H15	2.8698	4.4579	2.1482	5.4932	1.0661	4.9174	4.6033	3.0124	2.4666	6.4243	1.7369	5.4063	5.6773	1.7331

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	109.066	S1	C2	H6	109.658
S1	C2	H7	109.658	S1	C3	C5	109.066
S1	C3	H8	109.658	S1	C3	H9	109.658
C2	S1	C3	106.194	C2	C4	H10	109.415
C2	C4	H12	109.844	C2	C4	H13	109.844
C3	C5	H11	109.415	C3	C5	H14	109.844
C3	C5	H15	109.844	C4	C2	H6	109.536
C4	C2	H7	109.536	C5	C3	H8	109.536
C5	C3	H9	109.536	H6	C2	H7	109.374
H8	C3	H9	109.374	H10	C4	H12	109.486
H10	C4	H13	109.486	H11	C5	H14	109.486
H11	C5	H15	109.486	H12	C4	H13	108.751
H14	C5	H15	108.751

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	0.058
2	C	-0.351
3	C	-0.351
4	C	-0.412
5	C	-0.412
6	H	0.149
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.136
11	H	0.136
12	H	0.150
13	H	0.150
14	H	0.150
15	H	0.150

<r²>	232.255
(<r²>)^1/2	15.240

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)