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Geometry for CH3COCH3 (Acetone) 1A1 C2V

1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N

G4
This model chemistry uses a geometry from B3LYP/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1896   0.1896 0.0000 0.0000
O2 0.0000 0.0000 1.3982   1.3982 0.0000 0.0000
C3 0.0000 1.2900 -0.6144   -0.6144 0.0000 1.2900
C4 0.0000 -1.2900 -0.6144   -0.6144 0.0000 -1.2900
H5 0.0017 2.1479 0.0587   0.0587 0.0017 2.1479
H6 -0.0017 -2.1479 0.0587   0.0587 -0.0017 -2.1479
H7 0.8787 1.3318 -1.2682   -1.2682 0.8787 1.3318
H8 -0.8802 1.3333 -1.2659   -1.2659 -0.8802 1.3333
H9 -0.8787 -1.3318 -1.2682   -1.2682 -0.8787 -1.3318
H10 0.8802 -1.3333 -1.2659   -1.2659 0.8802 -1.3333
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2086 1.5201 1.5201 2.1519 2.1519 2.1613 2.1613 2.1613 2.1613
O2 1.2086 2.3906 2.3906 2.5314 2.5314 3.1074 3.1065 3.1074 3.1065
C3 1.5201 2.3906 2.5800 1.0905 3.5032 1.0960 1.0960 2.8414 2.8427
C4 1.5201 2.3906 2.5800 3.5032 1.0905 2.8414 2.8427 1.0960 1.0960
H5 2.1519 2.5314 1.0905 3.5032 4.2959 1.7877 1.7878 3.8268 3.8270
H6 2.1519 2.5314 3.5032 1.0905 4.2959 3.8268 3.8270 1.7877 1.7878
H7 2.1613 3.1074 1.0960 2.8414 1.7877 3.8268 1.7589 3.1910 2.6651
H8 2.1613 3.1065 1.0960 2.8427 1.7878 3.8270 1.7589 2.6651 3.1953
H9 2.1613 3.1074 2.8414 1.0960 3.8268 1.7877 3.1910 2.6651 1.7589
H10 2.1613 3.1065 2.8427 1.0960 3.8270 1.7878 2.6651 3.1953 1.7589
Maximum atom distance is 4.2959Å between atoms H5 and H6.
picture of Acetone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C1 C3 122.012 O2 C1 C4 122.012
C3 C1 C4 115.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.769 C1 C3 H7 110.459
C1 C3 H8 110.459 C1 C4 H6 109.769
C1 C4 H9 110.459 C1 C4 H10 110.459
H5 C3 H7 109.655 H5 C3 H8 109.655
H6 C4 H9 109.655 H6 C4 H10 109.655
H7 C3 H8 106.797 H9 C4 H10 106.797

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