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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

B97D3/6-311G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1992   0.1992 0.0000 0.0000
O2 -1.2822 0.0000 0.9227   0.9227 0.0000 -1.2822
O3 1.2822 0.0000 0.9227   0.9227 0.0000 1.2822
C4 0.0000 1.4225 -0.9331   -0.9331 1.4225 0.0000
C5 0.0000 -1.4225 -0.9331   -0.9331 -1.4225 0.0000
H6 0.0000 2.3064 -0.2900   -0.2900 2.3064 0.0000
H7 0.0000 -2.3064 -0.2900   -0.2900 -2.3064 0.0000
H8 0.9060 1.3959 -1.5433   -1.5433 1.3959 0.9060
H9 -0.9060 1.3959 -1.5433   -1.5433 1.3959 -0.9060
H10 -0.9060 -1.3959 -1.5433   -1.5433 -1.3959 -0.9060
H11 0.9060 -1.3959 -1.5433   -1.5433 -1.3959 0.9060
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4722 1.4722 1.8181 1.8181 2.3577 2.3577 2.4096 2.4096 2.4096 2.4096
O2 1.4722 2.5644 2.6668 2.6668 2.9041 2.9041 3.5803 2.8586 2.8586 3.5803
O3 1.4722 2.5644 2.6668 2.6668 2.9041 2.9041 2.8586 3.5803 3.5803 2.8586
C4 1.8181 2.6668 2.6668 2.8450 1.0930 3.7839 1.0927 1.0927 3.0227 3.0227
C5 1.8181 2.6668 2.6668 2.8450 3.7839 1.0930 3.0227 3.0227 1.0927 1.0927
H6 2.3577 2.9041 2.9041 1.0930 3.7839 4.6127 1.7946 1.7946 4.0123 4.0123
H7 2.3577 2.9041 2.9041 3.7839 1.0930 4.6127 4.0123 4.0123 1.7946 1.7946
H8 2.4096 3.5803 2.8586 1.0927 3.0227 1.7946 4.0123 1.8121 3.3284 2.7918
H9 2.4096 2.8586 3.5803 1.0927 3.0227 1.7946 4.0123 1.8121 2.7918 3.3284
H10 2.4096 2.8586 3.5803 3.0227 1.0927 4.0123 1.7946 3.3284 2.7918 1.8121
H11 2.4096 3.5803 2.8586 3.0227 1.0927 4.0123 1.7946 2.7918 3.3284 1.8121
Maximum atom distance is 4.6127Å 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 121.131 O2 S1 C4 107.821
O2 S1 C5 107.821 O3 S1 C4 107.821
O3 S1 C5 107.821 C4 S1 C5 102.962
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.442 S1 C4 H8 109.193
S1 C4 H9 109.193 S1 C5 H7 105.442
S1 C5 H10 109.193 S1 C5 H11 109.193
H6 C4 H8 110.380 H6 C4 H9 110.380
H7 C5 H10 110.380 H7 C5 H11 110.380
H8 C4 H9 112.027 H10 C5 H11 112.027

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