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	hartrees
Energy at 0K	-627.387912
Energy at 298.15K
HF Energy	-626.469724
Nuclear repulsion energy	272.710301

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3175	3063
2	A₁	3070	2962
3	A₁	1471	1419
4	A₁	1383	1335
5	A₁	1141	1101
6	A₁	1018	982
7	A₁	692	668
8	A₁	479	462
9	A₁	274	264
10	A₂	3178	3066
11	A₂	1451	1400
12	A₂	941	907
13	A₂	296	285
14	A₂	167	161
15	B₁	3182	3070
16	B₁	1468	1416
17	B₁	1339	1292
18	B₁	1005	970
19	B₁	362	349
20	B₁	210	203
21	B₂	3174	3062
22	B₂	3068	2959
23	B₂	1462	1410
24	B₂	1363	1315
25	B₂	963	929
26	B₂	758	731
27	B₂	455	438

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.196
O2	-1.272	0.000	0.910
O3	1.272	0.000	0.910
C4	0.000	1.406	-0.918
C5	0.000	-1.406	-0.918
H6	0.000	2.292	-0.277
H7	0.000	-2.292	-0.277
H8	0.906	1.383	-1.530
H9	-0.906	1.383	-1.530
H10	-0.906	-1.383	-1.530
H11	0.906	-1.383	-1.530

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4587	1.4587	1.7934	1.7934	2.3404	2.3404	2.3897	2.3897	2.3897	2.3897
O2	1.4587		2.5439	2.6334	2.6334	2.8776	2.8776	3.5507	2.8283	2.8283	3.5507
O3	1.4587	2.5439		2.6334	2.6334	2.8776	2.8776	2.8283	3.5507	3.5507	2.8283
C4	1.7934	2.6334	2.6334		2.8113	1.0939	3.7529	1.0932	1.0932	2.9954	2.9954
C5	1.7934	2.6334	2.6334	2.8113		3.7529	1.0939	2.9954	2.9954	1.0932	1.0932
H6	2.3404	2.8776	2.8776	1.0939	3.7529		4.5842	1.7932	1.7932	3.9872	3.9872
H7	2.3404	2.8776	2.8776	3.7529	1.0939	4.5842		3.9872	3.9872	1.7932	1.7932
H8	2.3897	3.5507	2.8283	1.0932	2.9954	1.7932	3.9872		1.8114	3.3067	2.7665
H9	2.3897	2.8283	3.5507	1.0932	2.9954	1.7932	3.9872	1.8114		2.7665	3.3067
H10	2.3897	2.8283	3.5507	2.9954	1.0932	3.9872	1.7932	3.3067	2.7665		1.8114
H11	2.3897	3.5507	2.8283	2.9954	1.0932	3.9872	1.7932	2.7665	3.3067	1.8114

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.741	S1	C4	H8	109.356
S1	C4	H9	109.356	S1	C5	H7	105.741
S1	C5	H10	109.356	S1	C5	H11	109.356
O2	S1	O3	121.370	O2	S1	C4	107.701
O2	S1	C5	107.701	O3	S1	C4	107.701
O3	S1	C5	107.701	C4	S1	C5	103.220
H6	C4	H8	110.151	H6	C4	H9	110.151
H7	C5	H10	110.151	H7	C5	H11	110.151
H8	C4	H9	111.893	H10	C5	H11	111.893

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)

using model chemistry: CCSD(T)/6-311G**

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 C2H6O2S (Dimethyl sulfone)

using model chemistry: CCSD(T)/6-311G**

States and conformations

All results from a given calculation for C₂H₆O₂S (Dimethyl sulfone)