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	hartrees
Energy at 0K	-555.516226
Energy at 298.15K	-555.526873
HF Energy	-554.804589
Nuclear repulsion energy	233.111793

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	2993	33.26
2	A₁	3085	2920	12.28
3	A₁	3083	2918	40.08
4	A₁	1558	1475	2.38
5	A₁	1551	1468	2.21
6	A₁	1472	1393	1.34
7	A₁	1384	1310	12.17
8	A₁	1139	1078	0.29
9	A₁	1038	983	2.63
10	A₁	735	696	0.01
11	A₁	342	324	0.83
12	A₁	149	141	0.23
13	A₂	3171	3001	0.00
14	A₂	3133	2965	0.00
15	A₂	1546	1463	0.00
16	A₂	1308	1238	0.00
17	A₂	1086	1028	0.00
18	A₂	811	767	0.00
19	A₂	256	242	0.00
20	A₂	79	75	0.00
21	B₁	3170	3001	50.82
22	B₁	3129	2962	20.10
23	B₁	1546	1463	14.90
24	B₁	1314	1244	0.00
25	B₁	1109	1050	0.12
26	B₁	827	783	7.78
27	B₁	253	239	0.25
28	B₁	57	54	0.79
29	B₂	3162	2993	12.69
30	B₂	3084	2919	18.03
31	B₂	3083	2918	23.99
32	B₂	1556	1473	0.02
33	B₂	1544	1462	11.10
34	B₂	1469	1391	5.56
35	B₂	1352	1280	35.68
36	B₂	1091	1033	3.68
37	B₂	1033	978	2.90
38	B₂	738	698	0.46
39	B₂	349	330	0.96

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.447
C2	0.000	1.397	-0.624
C3	0.000	-1.397	-0.624
C4	0.000	2.670	0.226
C5	0.000	-2.670	0.226
H6	0.864	1.380	-1.235
H7	-0.864	1.380	-1.235
H8	0.864	-1.380	-1.235
H9	-0.864	-1.380	-1.235
H10	0.000	3.519	-0.412
H11	0.000	-3.519	-0.412
H12	-0.867	2.691	0.846
H13	0.867	2.691	0.846
H14	0.867	-2.691	0.846
H15	-0.867	-2.691	0.846

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.7599	1.7599	2.6793	2.6793	2.3410	2.3410	2.3410	2.3410	3.6227	3.6227	2.8551	2.8551	2.8551	2.8551
C2	1.7599		2.7932	1.5306	4.1544	1.0585	1.0585	2.9711	2.9711	2.1333	4.9205	2.1416	2.1416	4.4293	4.4293
C3	1.7599	2.7932		4.1544	1.5306	2.9711	2.9711	1.0585	1.0585	4.9205	2.1333	4.4293	4.4293	2.1416	2.1416
C4	2.6793	1.5306	4.1544		5.3402	2.1320	2.1320	4.3909	4.3909	1.0619	6.2222	1.0663	1.0663	5.4660	5.4660
C5	2.6793	4.1544	1.5306	5.3402		4.3909	4.3909	2.1320	2.1320	6.2222	1.0619	5.4660	5.4660	1.0663	1.0663
H6	2.3410	1.0585	2.9711	2.1320	4.3909		1.7273	2.7592	3.2553	2.4500	5.0422	3.0077	2.4599	4.5718	4.8884
H7	2.3410	1.0585	2.9711	2.1320	4.3909	1.7273		3.2553	2.7592	2.4500	5.0422	2.4599	3.0077	4.8884	4.5718
H8	2.3410	2.9711	1.0585	4.3909	2.1320	2.7592	3.2553		1.7273	5.0422	2.4500	4.8884	4.5718	2.4599	3.0077
H9	2.3410	2.9711	1.0585	4.3909	2.1320	3.2553	2.7592	1.7273		5.0422	2.4500	4.5718	4.8884	3.0077	2.4599
H10	3.6227	2.1333	4.9205	1.0619	6.2222	2.4500	2.4500	5.0422	5.0422		7.0387	1.7379	1.7379	6.3955	6.3955
H11	3.6227	4.9205	2.1333	6.2222	1.0619	5.0422	5.0422	2.4500	2.4500	7.0387		6.3955	6.3955	1.7379	1.7379
H12	2.8551	2.1416	4.4293	1.0663	5.4660	3.0077	2.4599	4.8884	4.5718	1.7379	6.3955		1.7340	5.6543	5.3819
H13	2.8551	2.1416	4.4293	1.0663	5.4660	2.4599	3.0077	4.5718	4.8884	1.7379	6.3955	1.7340		5.3819	5.6543
H14	2.8551	4.4293	2.1416	5.4660	1.0663	4.5718	4.8884	2.4599	3.0077	6.3955	1.7379	5.6543	5.3819		1.7340
H15	2.8551	4.4293	2.1416	5.4660	1.0663	4.8884	4.5718	3.0077	2.4599	6.3955	1.7379	5.3819	5.6543	1.7340

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	108.828	S1	C2	H6	109.811
S1	C2	H7	109.811	S1	C3	C5	108.828
S1	C3	H8	109.811	S1	C3	H9	109.811
C2	S1	C3	105.041	C2	C4	H10	109.414
C2	C4	H12	109.816	C2	C4	H13	109.816
C3	C5	H11	109.414	C3	C5	H14	109.816
C3	C5	H15	109.816	C4	C2	H6	109.509
C4	C2	H7	109.509	C5	C3	H8	109.509
C5	C3	H9	109.509	H6	C2	H7	109.357
H8	C3	H9	109.357	H10	C4	H12	109.492
H10	C4	H13	109.492	H11	C5	H14	109.492
H11	C5	H15	109.492	H12	C4	H13	108.796
H14	C5	H15	108.796

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

using model chemistry: CCD/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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All results from a given calculation for C2H5SC2H5 (Diethyl sulfide)

using model chemistry: CCD/6-31G*

States and conformations

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