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Geometry for C2H6O2S (Dimethyl sulfone) 1A1 C2V

1910171554
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 INChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N

PBEPBE/cc-pVTZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1932   0.1932 0.0000 0.0000
O2 -1.2767 0.0000 0.9215   0.9215 -1.2767 0.0000
O3 1.2767 0.0000 0.9215   0.9215 1.2767 0.0000
C4 0.0000 1.4202 -0.9273   -0.9273 0.0000 1.4202
C5 0.0000 -1.4202 -0.9273   -0.9273 0.0000 -1.4202
H6 0.0000 2.3010 -0.2743   -0.2743 0.0000 2.3010
H7 0.0000 -2.3010 -0.2743   -0.2743 0.0000 -2.3010
H8 0.9081 1.4001 -1.5401   -1.5401 0.9081 1.4001
H9 -0.9081 1.4001 -1.5401   -1.5401 -0.9081 1.4001
H10 -0.9081 -1.4001 -1.5401   -1.5401 -0.9081 -1.4001
H11 0.9081 -1.4001 -1.5401   -1.5401 0.9081 -1.4001
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4699 1.4699 1.8090 1.8090 2.3481 2.3481 2.4061 2.4061 2.4061 2.4061
O2 1.4699 2.5535 2.6580 2.6580 2.8905 2.8905 3.5768 2.8558 2.8558 3.5768
O3 1.4699 2.5535 2.6580 2.6580 2.8905 2.8905 2.8558 3.5768 3.5768 2.8558
C4 1.8090 2.6580 2.6580 2.8403 1.0965 3.7781 1.0957 1.0957 3.0256 3.0256
C5 1.8090 2.6580 2.6580 2.8403 3.7781 1.0965 3.0256 3.0256 1.0957 1.0957
H6 2.3481 2.8905 2.8905 1.0965 3.7781 4.6021 1.7996 1.7996 4.0156 4.0156
H7 2.3481 2.8905 2.8905 3.7781 1.0965 4.6021 4.0156 4.0156 1.7996 1.7996
H8 2.4061 3.5768 2.8558 1.0957 3.0256 1.7996 4.0156 1.8162 3.3376 2.8002
H9 2.4061 2.8558 3.5768 1.0957 3.0256 1.7996 4.0156 1.8162 2.8002 3.3376
H10 2.4061 2.8558 3.5768 3.0256 1.0957 4.0156 1.7996 3.3376 2.8002 1.8162
H11 2.4061 3.5768 2.8558 3.0256 1.0957 4.0156 1.7996 2.8002 3.3376 1.8162
Maximum atom distance is 4.6021Å between atoms H6 and H7.
picture of Dimethyl sulfone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 S1 O3 120.594 O2 S1 C4 107.874
O2 S1 C5 107.874 O3 S1 C4 107.874
O3 S1 C5 107.874 C4 S1 C5 103.453
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.179 S1 C4 H8 109.394
S1 C4 H9 109.394 S1 C5 H7 105.179
S1 C5 H10 109.394 S1 C5 H11 109.394
H6 C4 H8 110.351 H6 C4 H9 110.351
H7 C5 H10 110.351 H7 C5 H11 110.351
H8 C4 H9 111.945 H10 C5 H11 111.945

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.