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	hartrees
Energy at 0K	-556.557717
Energy at 298.15K	-556.568183
Nuclear repulsion energy	233.376583

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3128	3008	29.47
2	A₁	3049	2932	1.68
3	A₁	3042	2925	51.72
4	A₁	1498	1440	3.59
5	A₁	1482	1425	0.21
6	A₁	1403	1349	1.70
7	A₁	1304	1254	8.69
8	A₁	1100	1058	0.13
9	A₁	1002	963	2.94
10	A₁	705	678	0.00
11	A₁	329	316	0.80
12	A₁	134	129	0.36
13	A₂	3137	3016	0.00
14	A₂	3094	2974	0.00
15	A₂	1486	1428	0.00
16	A₂	1256	1208	0.00
17	A₂	1025	985	0.00
18	A₂	778	748	0.00
19	A₂	242	232	0.00
20	A₂	83	80	0.00
21	B₁	3136	3015	43.63
22	B₁	3088	2969	17.36
23	B₁	1485	1428	14.03
24	B₁	1261	1213	0.03
25	B₁	1048	1007	0.00
26	B₁	796	765	8.10
27	B₁	238	228	0.30
28	B₁	56	53	0.94
29	B₂	3129	3008	10.83
30	B₂	3049	2931	44.90
31	B₂	3044	2926	2.29
32	B₂	1497	1439	0.44
33	B₂	1475	1418	8.64
34	B₂	1401	1347	1.67
35	B₂	1268	1219	51.24
36	B₂	1051	1011	2.51
37	B₂	997	958	6.01
38	B₂	707	680	1.06
39	B₂	329	316	0.82

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.550
C2	0.000	1.393	-0.619
C3	0.000	-1.393	-0.619
C4	0.000	2.713	0.141
C5	0.000	-2.713	0.141
H6	0.886	1.317	-1.259
H7	-0.886	1.317	-1.259
H8	0.886	-1.317	-1.259
H9	-0.886	-1.317	-1.259
H10	0.000	3.553	-0.561
H11	0.000	-3.553	-0.561
H12	-0.885	2.802	0.777
H13	0.885	2.802	0.777
H14	0.885	-2.802	0.777
H15	-0.885	-2.802	0.777

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8180	1.8180	2.7436	2.7436	2.4062	2.4062	2.4062	2.4062	3.7228	3.7228	2.9474	2.9474	2.9474	2.9474
C2	1.8180		2.7854	1.5232	4.1753	1.0955	1.0955	2.9217	2.9217	2.1615	4.9464	2.1725	2.1725	4.5088	4.5088
C3	1.8180	2.7854		4.1753	1.5232	2.9217	2.9217	1.0955	1.0955	4.9464	2.1615	4.5088	4.5088	2.1725	2.1725
C4	2.7436	1.5232	4.1753		5.4259	2.1662	2.1662	4.3570	4.3570	1.0946	6.3054	1.0941	1.0941	5.6218	5.6218
C5	2.7436	4.1753	1.5232	5.4259		4.3570	4.3570	2.1662	2.1662	6.3054	1.0946	5.6218	5.6218	1.0941	1.0941
H6	2.4062	1.0955	2.9217	2.1662	4.3570		1.7720	2.6339	3.1745	2.5048	4.9993	3.0804	2.5203	4.5948	4.9244
H7	2.4062	1.0955	2.9217	2.1662	4.3570	1.7720		3.1745	2.6339	2.5048	4.9993	2.5203	3.0804	4.9244	4.5948
H8	2.4062	2.9217	1.0955	4.3570	2.1662	2.6339	3.1745		1.7720	4.9993	2.5048	4.9244	4.5948	2.5203	3.0804
H9	2.4062	2.9217	1.0955	4.3570	2.1662	3.1745	2.6339	1.7720		4.9993	2.5048	4.5948	4.9244	3.0804	2.5203
H10	3.7228	2.1615	4.9464	1.0946	6.3054	2.5048	2.5048	4.9993	4.9993		7.1068	1.7716	1.7716	6.5548	6.5548
H11	3.7228	4.9464	2.1615	6.3054	1.0946	4.9993	4.9993	2.5048	2.5048	7.1068		6.5548	6.5548	1.7716	1.7716
H12	2.9474	2.1725	4.5088	1.0941	5.6218	3.0804	2.5203	4.9244	4.5948	1.7716	6.5548		1.7704	5.8771	5.6041
H13	2.9474	2.1725	4.5088	1.0941	5.6218	2.5203	3.0804	4.5948	4.9244	1.7716	6.5548	1.7704		5.6041	5.8771
H14	2.9474	4.5088	2.1725	5.6218	1.0941	4.5948	4.9244	2.5203	3.0804	6.5548	1.7716	5.8771	5.6041		1.7704
H15	2.9474	4.5088	2.1725	5.6218	1.0941	4.9244	4.5948	3.0804	2.5203	6.5548	1.7716	5.6041	5.8771	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.084	S1	C2	H6	108.813
S1	C2	H7	108.813	S1	C3	C5	110.084
S1	C3	H8	108.813	S1	C3	H9	108.813
C2	S1	C3	99.999	C2	C4	H10	110.241
C2	C4	H12	111.154	C2	C4	H13	111.154
C3	C5	H11	110.241	C3	C5	H14	111.154
C3	C5	H15	111.154	C4	C2	H6	110.563
C4	C2	H7	110.563	C5	C3	H8	110.563
C5	C3	H9	110.563	H6	C2	H7	107.946
H8	C3	H9	107.946	H10	C4	H12	108.078
H10	C4	H13	108.078	H11	C5	H14	108.078
H11	C5	H15	108.078	H12	C4	H13	108.018
H14	C5	H15	108.018

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.121
2	C	-0.238
3	C	-0.238
4	C	-0.450
5	C	-0.450
6	H	0.145
7	H	0.145
8	H	0.145
9	H	0.145
10	H	0.143
11	H	0.143
12	H	0.158
13	H	0.158
14	H	0.158
15	H	0.158

<r²>	224.868
(<r²>)^1/2	14.996

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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