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	hartrees
Energy at 0K	-556.748546
Energy at 298.15K	-556.758942
HF Energy	-556.748546
Nuclear repulsion energy	232.955149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3093	2995	44.14
2	A₁	3029	2933	0.00
3	A₁	3025	2929	61.80
4	A₁	1515	1467	3.27
5	A₁	1497	1449	0.04
6	A₁	1416	1371	2.41
7	A₁	1304	1263	5.54
8	A₁	1096	1062	0.13
9	A₁	988	956	3.28
10	A₁	685	663	0.15
11	A₁	319	309	0.59
12	A₁	127	123	0.26
13	A₂	3105	3007	0.00
14	A₂	3068	2970	0.00
15	A₂	1503	1455	0.00
16	A₂	1264	1224	0.00
17	A₂	1025	992	0.00
18	A₂	775	750	0.00
19	A₂	235	227	0.00
20	A₂	81	78	0.00
21	B₁	3104	3005	66.46
22	B₁	3063	2966	18.46
23	B₁	1502	1454	14.43
24	B₁	1267	1227	0.00
25	B₁	1046	1013	0.04
26	B₁	792	766	5.87
27	B₁	231	224	0.30
28	B₁	49	47	0.81
29	B₂	3093	2995	12.36
30	B₂	3028	2932	59.43
31	B₂	3026	2930	0.91
32	B₂	1514	1466	0.45
33	B₂	1491	1443	7.23
34	B₂	1414	1369	0.77
35	B₂	1269	1229	52.18
36	B₂	1043	1010	2.42
37	B₂	986	955	5.20
38	B₂	685	664	1.94
39	B₂	319	309	1.12

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.440
C2	0.000	1.403	-0.626
C3	0.000	-1.403	-0.626
C4	0.000	2.670	0.234
C5	0.000	-2.670	0.234
H6	0.864	1.389	-1.238
H7	-0.864	1.389	-1.238
H8	0.864	-1.389	-1.238
H9	-0.864	-1.389	-1.238
H10	0.000	3.524	-0.397
H11	0.000	-3.524	-0.397
H12	-0.867	2.686	0.854
H13	0.867	2.686	0.854
H14	0.867	-2.686	0.854
H15	-0.867	-2.686	0.854

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7620	1.7620	2.6783	2.6783	2.3428	2.3428	2.3428	2.3428	3.6222	3.6222	2.8525	2.8525	2.8525	2.8525
C2	1.7620		2.8062	1.5317	4.1634	1.0586	1.0586	2.9858	2.9858	2.1335	4.9326	2.1421	2.1421	4.4342	4.4342
C3	1.7620	2.8062		4.1634	1.5317	2.9858	2.9858	1.0586	1.0586	4.9326	2.1335	4.4342	4.4342	2.1421	2.1421
C4	2.6783	1.5317	4.1634		5.3409	2.1343	2.1343	4.4033	4.4033	1.0616	6.2267	1.0659	1.0659	5.4613	5.4613
C5	2.6783	4.1634	1.5317	5.3409		4.4033	4.4033	2.1343	2.1343	6.2267	1.0616	5.4613	5.4613	1.0659	1.0659
H6	2.3428	1.0586	2.9858	2.1343	4.4033		1.7280	2.7775	3.2712	2.4523	5.0587	3.0090	2.4616	4.5803	4.8963
H7	2.3428	1.0586	2.9858	2.1343	4.4033	1.7280		3.2712	2.7775	2.4523	5.0587	2.4616	3.0090	4.8963	4.5803
H8	2.3428	2.9858	1.0586	4.4033	2.1343	2.7775	3.2712		1.7280	5.0587	2.4523	4.8963	4.5803	2.4616	3.0090
H9	2.3428	2.9858	1.0586	4.4033	2.1343	3.2712	2.7775	1.7280		5.0587	2.4523	4.5803	4.8963	3.0090	2.4616
H10	3.6222	2.1335	4.9326	1.0616	6.2267	2.4523	2.4523	5.0587	5.0587		7.0484	1.7378	1.7378	6.3939	6.3939
H11	3.6222	4.9326	2.1335	6.2267	1.0616	5.0587	5.0587	2.4523	2.4523	7.0484		6.3939	6.3939	1.7378	1.7378
H12	2.8525	2.1421	4.4342	1.0659	5.4613	3.0090	2.4616	4.8963	4.5803	1.7378	6.3939		1.7332	5.6443	5.3716
H13	2.8525	2.1421	4.4342	1.0659	5.4613	2.4616	3.0090	4.5803	4.8963	1.7378	6.3939	1.7332		5.3716	5.6443
H14	2.8525	4.4342	2.1421	5.4613	1.0659	4.5803	4.8963	2.4616	3.0090	6.3939	1.7378	5.6443	5.3716		1.7332
H15	2.8525	4.4342	2.1421	5.4613	1.0659	4.8963	4.5803	3.0090	2.4616	6.3939	1.7378	5.3716	5.6443	1.7332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.612	S1	C2	H6	109.795
S1	C2	H7	109.795	S1	C3	C5	108.612
S1	C3	H8	109.795	S1	C3	H9	109.795
C2	S1	C3	105.554	C2	C4	H10	109.372
C2	C4	H12	109.805	C2	C4	H13	109.805
C3	C5	H11	109.372	C3	C5	H14	109.805
C3	C5	H15	109.805	C4	C2	H6	109.610
C4	C2	H7	109.610	C5	C3	H8	109.610
C5	C3	H9	109.610	H6	C2	H7	109.405
H8	C3	H9	109.405	H10	C4	H12	109.531
H10	C4	H13	109.531	H11	C5	H14	109.531
H11	C5	H15	109.531	H12	C4	H13	108.784
H14	C5	H15	108.784

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

using model chemistry: TPSSh/cc-pVTZ

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	-0.131
2	C	-0.104
3	C	-0.104
4	C	-0.229
5	C	-0.229
6	H	0.079
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.075
11	H	0.075
12	H	0.083
13	H	0.083
14	H	0.083
15	H	0.083

<r²>	226.075
(<r²>)^1/2	15.036

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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