return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H6O2S (Dimethyl sulfone) 1A1 C2V

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

B3LYPultrafine/6-31+G**


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
S1 0.0000 0.0000 0.1906   0.1906 0.0000 0.0000
O2 -1.2799 0.0000 0.9213   0.9213 -1.2799 0.0000
O3 1.2799 0.0000 0.9213   0.9213 1.2799 0.0000
C4 0.0000 1.4253 -0.9243   -0.9243 0.0000 1.4253
C5 0.0000 -1.4253 -0.9243   -0.9243 0.0000 -1.4253
H6 0.0000 2.3056 -0.2784   -0.2784 0.0000 2.3056
H7 0.0000 -2.3056 -0.2784   -0.2784 0.0000 -2.3056
H8 0.9036 1.4059 -1.5356   -1.5356 0.9036 1.4059
H9 -0.9036 1.4059 -1.5356   -1.5356 -0.9036 1.4059
H10 -0.9036 -1.4059 -1.5356   -1.5356 -0.9036 -1.4059
H11 0.9036 -1.4059 -1.5356   -1.5356 0.9036 -1.4059
Atom - Atom Distances (Å)
  S1 O2 O3 C4 C5 H6 H7 H8 H9 H10 H11
S1 1.4738 1.4738 1.8095 1.8095 2.3528 2.3528 2.4027 2.4027 2.4027 2.4027
O2 1.4738 2.5598 2.6601 2.6601 2.8971 2.8971 3.5751 2.8557 2.8557 3.5751
O3 1.4738 2.5598 2.6601 2.6601 2.8971 2.8971 2.8557 3.5751 3.5751 2.8557
C4 1.8095 2.6601 2.6601 2.8506 1.0918 3.7864 1.0912 1.0912 3.0342 3.0342
C5 1.8095 2.6601 2.6601 2.8506 3.7864 1.0918 3.0342 3.0342 1.0912 1.0912
H6 2.3528 2.8971 2.8971 1.0918 3.7864 4.6111 1.7907 1.7907 4.0215 4.0215
H7 2.3528 2.8971 2.8971 3.7864 1.0918 4.6111 4.0215 4.0215 1.7907 1.7907
H8 2.4027 3.5751 2.8557 1.0912 3.0342 1.7907 4.0215 1.8073 3.3426 2.8119
H9 2.4027 2.8557 3.5751 1.0912 3.0342 1.7907 4.0215 1.8073 2.8119 3.3426
H10 2.4027 2.8557 3.5751 3.0342 1.0912 4.0215 1.7907 3.3426 2.8119 1.8073
H11 2.4027 3.5751 2.8557 3.0342 1.0912 4.0215 1.7907 2.8119 3.3426 1.8073
Maximum atom distance is 4.6111Å 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 120.552 O2 S1 C4 107.787
O2 S1 C5 107.787 O3 S1 C4 107.787
O3 S1 C5 107.787 C4 S1 C5 103.937
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
S1 C4 H6 105.698 S1 C4 H8 109.342
S1 C4 H9 109.342 S1 C5 H7 105.698
S1 C5 H10 109.342 S1 C5 H11 109.342
H6 C4 H8 110.229 H6 C4 H9 110.229
H7 C5 H10 110.229 H7 C5 H11 110.229
H8 C4 H9 111.812 H10 C5 H11 111.812

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