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	hartrees
Energy at 0K	-556.605424
Energy at 298.15K	-556.615964
Nuclear repulsion energy	233.355852

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3160	2997	33.25
2	A₁	3083	2923	1.37
3	A₁	3076	2917	57.73
4	A₁	1538	1458	4.76
5	A₁	1525	1447	0.29
6	A₁	1445	1370	1.82
7	A₁	1344	1275	13.50
8	A₁	1123	1065	0.12
9	A₁	1021	969	3.38
10	A₁	716	679	0.00
11	A₁	333	316	0.98
12	A₁	137	130	0.29
13	A₂	3169	3006	0.00
14	A₂	3126	2965	0.00
15	A₂	1527	1448	0.00
16	A₂	1284	1218	0.00
17	A₂	1055	1001	0.00
18	A₂	796	755	0.00
19	A₂	254	240	0.00
20	A₂	81	77	0.00
21	B₁	3169	3005	49.82
22	B₁	3121	2960	21.38
23	B₁	1527	1448	17.51
24	B₁	1290	1223	0.04
25	B₁	1079	1023	0.06
26	B₁	814	772	10.74
27	B₁	250	237	0.25
28	B₁	55	52	0.91
29	B₂	3160	2997	11.86
30	B₂	3082	2923	46.89
31	B₂	3077	2918	1.72
32	B₂	1537	1458	0.81
33	B₂	1517	1439	10.42
34	B₂	1442	1367	5.78
35	B₂	1306	1239	46.36
36	B₂	1074	1018	4.67
37	B₂	1017	964	5.98
38	B₂	717	680	1.05
39	B₂	336	319	1.17

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.553
C2	0.000	1.393	-0.619
C3	0.000	-1.393	-0.619
C4	0.000	2.712	0.138
C5	0.000	-2.712	0.138
H6	0.885	1.320	-1.260
H7	-0.885	1.320	-1.260
H8	0.885	-1.320	-1.260
H9	-0.885	-1.320	-1.260
H10	0.000	3.551	-0.564
H11	0.000	-3.551	-0.564
H12	-0.885	2.802	0.774
H13	0.885	2.802	0.774
H14	0.885	-2.802	0.774
H15	-0.885	-2.802	0.774

	S1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
S1		1.8201	1.8201	2.7435	2.7435	2.4110	2.4110	2.4110	2.4110	3.7223	3.7223	2.9472	2.9472	2.9472	2.9472
C2	1.8201		2.7853	1.5212	4.1739	1.0952	1.0952	2.9248	2.9248	2.1587	4.9436	2.1706	2.1706	4.5081	4.5081
C3	1.8201	2.7853		4.1739	1.5212	2.9248	2.9248	1.0952	1.0952	4.9436	2.1587	4.5081	4.5081	2.1706	2.1706
C4	2.7435	1.5212	4.1739		5.4239	2.1621	2.1621	4.3587	4.3587	1.0941	6.3019	1.0935	1.0935	5.6211	5.6211
C5	2.7435	4.1739	1.5212	5.4239		4.3587	4.3587	2.1621	2.1621	6.3019	1.0941	5.6211	5.6211	1.0935	1.0935
H6	2.4110	1.0952	2.9248	2.1621	4.3587		1.7704	2.6407	3.1793	2.4983	4.9994	3.0768	2.5165	4.5972	4.9263
H7	2.4110	1.0952	2.9248	2.1621	4.3587	1.7704		3.1793	2.6407	2.4983	4.9994	2.5165	3.0768	4.9263	4.5972
H8	2.4110	2.9248	1.0952	4.3587	2.1621	2.6407	3.1793		1.7704	4.9994	2.4983	4.9263	4.5972	2.5165	3.0768
H9	2.4110	2.9248	1.0952	4.3587	2.1621	3.1793	2.6407	1.7704		4.9994	2.4983	4.5972	4.9263	3.0768	2.5165
H10	3.7223	2.1587	4.9436	1.0941	6.3019	2.4983	2.4983	4.9994	4.9994		7.1013	1.7704	1.7704	6.5526	6.5526
H11	3.7223	4.9436	2.1587	6.3019	1.0941	4.9994	4.9994	2.4983	2.4983	7.1013		6.5526	6.5526	1.7704	1.7704
H12	2.9472	2.1706	4.5081	1.0935	5.6211	3.0768	2.5165	4.9263	4.5972	1.7704	6.5526		1.7702	5.8779	5.6050
H13	2.9472	2.1706	4.5081	1.0935	5.6211	2.5165	3.0768	4.5972	4.9263	1.7704	6.5526	1.7702		5.6050	5.8779
H14	2.9472	4.5081	2.1706	5.6211	1.0935	4.5972	4.9263	2.5165	3.0768	6.5526	1.7704	5.8779	5.6050		1.7702
H15	2.9472	4.5081	2.1706	5.6211	1.0935	4.9263	4.5972	3.0768	2.5165	6.5526	1.7704	5.6050	5.8779	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C2	C4	110.062	S1	C2	H6	109.040
S1	C2	H7	109.040	S1	C3	C5	110.062
S1	C3	H8	109.040	S1	C3	H9	109.040
C2	S1	C3	99.836	C2	C4	H10	110.189
C2	C4	H12	111.173	C2	C4	H13	111.173
C3	C5	H11	110.189	C3	C5	H14	111.173
C3	C5	H15	111.173	C4	C2	H6	110.396
C4	C2	H7	110.396	C5	C3	H8	110.396
C5	C3	H9	110.396	H6	C2	H7	107.856
H8	C3	H9	107.856	H10	C4	H12	108.051
H10	C4	H13	108.051	H11	C5	H14	108.051
H11	C5	H15	108.051	H12	C4	H13	108.084
H14	C5	H15	108.084

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

using model chemistry: mPW1PW91/6-31G*

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	0.106
2	C	-0.469
3	C	-0.469
4	C	-0.532
5	C	-0.532
6	H	0.193
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.180
11	H	0.180
12	H	0.191
13	H	0.191
14	H	0.191
15	H	0.191

<r²>	224.964
(<r²>)^1/2	14.999

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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