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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

B3LYP/TZVP


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1907   0.1907 0.0000 0.0000
O2 -1.2845 0.0000 0.9236   0.9236 -1.2845 0.0000
O3 1.2845 0.0000 0.9236   0.9236 1.2845 0.0000
C4 0.0000 1.4319 -0.9275   -0.9275 0.0000 1.4319
C5 0.0000 -1.4319 -0.9275   -0.9275 0.0000 -1.4319
H6 0.0000 2.3057 -0.2784   -0.2784 0.0000 2.3057
H7 0.0000 -2.3057 -0.2784   -0.2784 0.0000 -2.3057
H8 0.9018 1.4112 -1.5357   -1.5357 0.9018 1.4112
H9 -0.9018 1.4112 -1.5357   -1.5357 -0.9018 1.4112
H10 -0.9018 -1.4112 -1.5357   -1.5357 -0.9018 -1.4112
H11 0.9018 -1.4112 -1.5357   -1.5357 0.9018 -1.4112
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4788 1.4788 1.8168 1.8168 2.3530 2.3530 2.4052 2.4052 2.4052 2.4052
O2 1.4788 2.5689 2.6696 2.6696 2.9002 2.9002 3.5804 2.8611 2.8611 3.5804
O3 1.4788 2.5689 2.6696 2.6696 2.9002 2.9002 2.8611 3.5804 3.5804 2.8611
C4 1.8168 2.6696 2.6696 2.8638 1.0885 3.7935 1.0879 1.0879 3.0440 3.0440
C5 1.8168 2.6696 2.6696 2.8638 3.7935 1.0885 3.0440 3.0440 1.0879 1.0879
H6 2.3530 2.9002 2.9002 1.0885 3.7935 4.6114 1.7873 1.7873 4.0261 4.0261
H7 2.3530 2.9002 2.9002 3.7935 1.0885 4.6114 4.0261 4.0261 1.7873 1.7873
H8 2.4052 3.5804 2.8611 1.0879 3.0440 1.7873 4.0261 1.8035 3.3494 2.8223
H9 2.4052 2.8611 3.5804 1.0879 3.0440 1.7873 4.0261 1.8035 2.8223 3.3494
H10 2.4052 2.8611 3.5804 3.0440 1.0879 4.0261 1.7873 3.3494 2.8223 1.8035
H11 2.4052 3.5804 2.8611 3.0440 1.0879 4.0261 1.7873 2.8223 3.3494 1.8035
Maximum atom distance is 4.6114Å 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 120.588 O2 S1 C4 107.759
O2 S1 C5 107.759 O3 S1 C4 107.759
O3 S1 C5 107.759 C4 S1 C5 104.025
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.408 S1 C4 H8 109.214
S1 C4 H9 109.214 S1 C5 H7 105.408
S1 C5 H10 109.214 S1 C5 H11 109.214
H6 C4 H8 110.407 H6 C4 H9 110.407
H7 C5 H10 110.407 H7 C5 H11 110.407
H8 C4 H9 111.968 H10 C5 H11 111.968

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