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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

wB97X-D/6-31G(2df,p)


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1938   0.1938 0.0000 0.0000
O2 -1.2488 0.0000 0.9074   0.9074 -1.2488 0.0000
O3 1.2488 0.0000 0.9074   0.9074 1.2488 0.0000
C4 0.0000 1.3974 -0.9137   -0.9137 0.0000 1.3974
C5 0.0000 -1.3974 -0.9137   -0.9137 0.0000 -1.3974
H6 0.0000 2.2826 -0.2755   -0.2755 0.0000 2.2826
H7 0.0000 -2.2826 -0.2755   -0.2755 0.0000 -2.2826
H8 0.9020 1.3763 -1.5260   -1.5260 0.9020 1.3763
H9 -0.9020 1.3763 -1.5260   -1.5260 -0.9020 1.3763
H10 -0.9020 -1.3763 -1.5260   -1.5260 -0.9020 -1.3763
H11 0.9020 -1.3763 -1.5260   -1.5260 0.9020 -1.3763
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4383 1.4383 1.7831 1.7831 2.3304 2.3304 2.3803 2.3803 2.3803 2.3803
O2 1.4383 2.4976 2.6131 2.6131 2.8581 2.8581 3.5273 2.8171 2.8171 3.5273
O3 1.4383 2.4976 2.6131 2.6131 2.8581 2.8581 2.8171 3.5273 3.5273 2.8171
C4 1.7831 2.6131 2.6131 2.7949 1.0912 3.7350 1.0904 1.0904 2.9803 2.9803
C5 1.7831 2.6131 2.6131 2.7949 3.7350 1.0912 2.9803 2.9803 1.0904 1.0904
H6 2.3304 2.8581 2.8581 1.0912 3.7350 4.5652 1.7885 1.7885 3.9705 3.9705
H7 2.3304 2.8581 2.8581 3.7350 1.0912 4.5652 3.9705 3.9705 1.7885 1.7885
H8 2.3803 3.5273 2.8171 1.0904 2.9803 1.7885 3.9705 1.8040 3.2911 2.7526
H9 2.3803 2.8171 3.5273 1.0904 2.9803 1.7885 3.9705 1.8040 2.7526 3.2911
H10 2.3803 2.8171 3.5273 2.9803 1.0904 3.9705 1.7885 3.2911 2.7526 1.8040
H11 2.3803 3.5273 2.8171 2.9803 1.0904 3.9705 1.7885 2.7526 3.2911 1.8040
Maximum atom distance is 4.5652Å 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 120.514 O2 S1 C4 107.947
O2 S1 C5 107.947 O3 S1 C4 107.947
O3 S1 C5 107.947 C4 S1 C5 103.205
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.812 S1 C4 H8 109.487
S1 C4 H9 109.487 S1 C5 H7 105.812
S1 C5 H10 109.487 S1 C5 H11 109.487
H6 C4 H8 110.130 H6 C4 H9 110.130
H7 C5 H10 110.130 H7 C5 H11 110.130
H8 C4 H9 111.626 H10 C5 H11 111.626

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