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Geometry for (Acetone) 1A1 C2V

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

PBEPBEultrafine/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 0.1814   0.0000 0.1814 0.0000
O2 0.0000 0.0000 1.4091   0.0000 1.4091 0.0000
C3 0.0000 1.2928 -0.6157   1.2928 -0.6157 0.0017
C4 0.0000 -1.2928 -0.6157   -1.2928 -0.6157 -0.0017
H5 0.1226 2.1554 0.0588   2.1552 0.0588 0.1254
H6 -0.1226 -2.1554 0.0588   -2.1552 0.0588 -0.1254
H7 0.8020 1.2854 -1.3793   1.2844 -1.3793 0.8037
H8 -0.9577 1.3886 -1.1656   1.3899 -1.1656 -0.9559
H9 -0.8020 -1.2854 -1.3793   -1.2844 -1.3793 -0.8037
H10 0.9577 -1.3886 -1.1656   -1.3899 -1.1656 0.9559
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2277 1.5188 1.5188 2.1623 2.1623 2.1751 2.1587 2.1751 2.1587
O2 1.2277 2.4023 2.4023 2.5463 2.5463 3.1734 3.0781 3.1734 3.0781
C3 1.5188 2.4023 2.5856 1.1018 3.5157 1.1074 1.1085 2.8060 2.9000
C4 1.5188 2.4023 2.5856 3.5157 1.1018 2.8060 2.9000 1.1074 1.1085
H5 2.1623 2.5463 1.1018 3.5157 4.3177 1.8129 1.8039 3.8421 3.8414
H6 2.1623 2.5463 3.5157 1.1018 4.3177 3.8421 3.8414 1.8129 1.8039
H7 2.1751 3.1734 1.1074 2.8060 1.8129 3.8421 1.7756 3.0302 2.6871
H8 2.1587 3.0781 1.1085 2.9000 1.8039 3.8414 1.7756 2.6871 3.3738
H9 2.1751 3.1734 2.8060 1.1074 3.8421 1.8129 3.0302 2.6871 1.7756
H10 2.1587 3.0781 2.9000 1.1085 3.8414 1.8039 2.6871 3.3738 1.7756
Maximum atom distance is 4.3177Å 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 121.655 O2 C1 C4 121.655
C3 C1 C4 116.689
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.188 C1 C3 H7 110.867
C1 C3 H8 109.508 C1 C4 H6 110.188
C1 C4 H9 110.867 C1 C4 H10 109.508
H5 C3 H7 110.290 H5 C3 H8 109.399
H6 C4 H9 110.290 H6 C4 H10 109.399
H7 C3 H8 106.511 H9 C4 H10 106.511

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