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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

PBE1PBE/aug-cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1813   0.1813 -0.0000 0.0000
O2 0.0000 0.0000 1.3950   1.3950 -0.0000 0.0000
C3 0.0000 1.2844 -0.6102   -0.6102 0.0000 1.2844
C4 0.0000 -1.2844 -0.6102   -0.6102 0.0000 -1.2844
H5 0.0653 2.1424 0.0657   0.0657 0.0653 2.1424
H6 -0.0653 -2.1424 0.0657   0.0657 -0.0653 -2.1424
H7 0.8397 1.2979 -1.3203   -1.3203 0.8397 1.2979
H8 -0.9213 1.3528 -1.2079   -1.2079 -0.9213 1.3528
H9 -0.8397 -1.2979 -1.3203   -1.3203 -0.8397 -1.2979
H10 0.9213 -1.3528 -1.2079   -1.2079 0.9213 -1.3528
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2137 1.5087 1.5087 2.1465 2.1465 2.1550 2.1468 2.1550 2.1468
O2 1.2137 2.3813 2.3813 2.5221 2.5221 3.1244 3.0747 3.1244 3.0747
C3 1.5087 2.3813 2.5688 1.0942 3.4934 1.0997 1.1003 2.8067 2.8567
C4 1.5087 2.3813 2.5688 3.4934 1.0942 2.8067 2.8567 1.0997 1.1003
H5 2.1465 2.5221 1.0942 3.4934 4.2868 1.7983 1.7941 3.8178 3.8173
H6 2.1465 2.5221 3.4934 1.0942 4.2868 3.8178 3.8173 1.7983 1.7941
H7 2.1550 3.1244 1.0997 2.8067 1.7983 3.8178 1.7654 3.0916 2.6544
H8 2.1468 3.0747 1.1003 2.8567 1.7941 3.8173 1.7654 2.6544 3.2735
H9 2.1550 3.1244 2.8067 1.0997 3.8178 1.7983 3.0916 2.6544 1.7654
H10 2.1468 3.0747 2.8567 1.1003 3.8173 1.7941 2.6544 3.2735 1.7654
Maximum atom distance is 4.2868Å 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 121.643 O2 C1 C4 121.643
C3 C1 C4 116.714
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.090 C1 C3 H7 110.436
C1 C3 H8 109.751 C1 C4 H6 110.090
C1 C4 H9 110.436 C1 C4 H10 109.751
H5 C3 H7 110.100 H5 C3 H8 109.677
H6 C4 H9 110.100 H6 C4 H10 109.677
H7 C3 H8 106.728 H9 C4 H10 106.728

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