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	hartrees
Energy at 0K	-627.311827
Energy at 298.15K
HF Energy	-626.404977
Nuclear repulsion energy	271.537762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3228	3228
2	A₁	3112	3112
3	A₁	1497	1497
4	A₁	1404	1404
5	A₁	1133	1133
6	A₁	1032	1032
7	A₁	691	691
8	A₁	468	468
9	A₁	270	270
10	A₂	3229	3229
11	A₂	1487	1487
12	A₂	971	971
13	A₂	293	293
14	A₂	199	199
15	B₁	3232	3232
16	B₁	1502	1502
17	B₁	1304	1304
18	B₁	1024	1024
19	B₁	355	355
20	B₁	229	229
21	B₂	3226	3226
22	B₂	3110	3110
23	B₂	1490	1490
24	B₂	1385	1385
25	B₂	978	978
26	B₂	771	771
27	B₂	444	444

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.189
O2	-1.284	0.000	0.916
O3	1.284	0.000	0.916
C4	0.000	1.409	-0.917
C5	0.000	-1.409	-0.917
H6	0.000	2.291	-0.278
H7	0.000	-2.291	-0.278
H8	0.901	1.386	-1.527
H9	-0.901	1.386	-1.527
H10	-0.901	-1.386	-1.527
H11	0.901	-1.386	-1.527

	S1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11
S1		1.4752	1.4752	1.7912	1.7912	2.3385	2.3385	2.3826	2.3826	2.3826	2.3826
O2	1.4752		2.5673	2.6442	2.6442	2.8851	2.8851	3.5580	2.8347	2.8347	3.5580
O3	1.4752	2.5673		2.6442	2.6442	2.8851	2.8851	2.8347	3.5580	3.5580	2.8347
C4	1.7912	2.6442	2.6442		2.8185	1.0889	3.7553	1.0882	1.0882	2.9995	2.9995
C5	1.7912	2.6442	2.6442	2.8185		3.7553	1.0889	2.9995	2.9995	1.0882	1.0882
H6	2.3385	2.8851	2.8851	1.0889	3.7553		4.5827	1.7862	1.7862	3.9867	3.9867
H7	2.3385	2.8851	2.8851	3.7553	1.0889	4.5827		3.9867	3.9867	1.7862	1.7862
H8	2.3826	3.5580	2.8347	1.0882	2.9995	1.7862	3.9867		1.8012	3.3058	2.7720
H9	2.3826	2.8347	3.5580	1.0882	2.9995	1.7862	3.9867	1.8012		2.7720	3.3058
H10	2.3826	2.8347	3.5580	2.9995	1.0882	3.9867	1.7862	3.3058	2.7720		1.8012
H11	2.3826	3.5580	2.8347	2.9995	1.0882	3.9867	1.7862	2.7720	3.3058	1.8012

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
S1	C4	H6	105.984	S1	C4	H8	109.232
S1	C4	H9	109.232	S1	C5	H7	105.984
S1	C5	H10	109.232	S1	C5	H11	109.232
O2	S1	O3	120.959	O2	S1	C4	107.707
O2	S1	C5	107.707	O3	S1	C4	107.707
O3	S1	C5	107.707	C4	S1	C5	103.767
H6	C4	H8	110.255	H6	C4	H9	110.255
H7	C5	H10	110.255	H7	C5	H11	110.255
H8	C4	H9	111.709	H10	C5	H11	111.709

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

using model chemistry: QCISD(T)=FULL/6-31+G**

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: QCISD(T)=FULL/6-31+G**

States and conformations

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