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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

TPSSh/aug-cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1835   0.1835 0.0000 0.0000
O2 0.0000 0.0000 1.3977   1.3977 0.0000 0.0000
C3 0.0000 1.2889 -0.6124   -0.6124 -0.0000 1.2889
C4 0.0000 -1.2889 -0.6124   -0.6124 -0.0000 -1.2889
H5 -0.0023 2.1440 0.0601   0.0601 -0.0023 2.1440
H6 0.0023 -2.1440 0.0601   0.0601 0.0023 -2.1440
H7 0.8797 1.3300 -1.2614   -1.2614 0.8797 1.3300
H8 -0.8767 1.3281 -1.2654   -1.2654 -0.8768 1.3281
H9 -0.8797 -1.3300 -1.2614   -1.2614 -0.8797 -1.3300
H10 0.8767 -1.3281 -1.2654   -1.2654 0.8767 -1.3281
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2142 1.5148 1.5148 2.1476 2.1476 2.1519 2.1522 2.1519 2.1522
O2 1.2142 2.3879 2.3879 2.5271 2.5271 3.1006 3.1024 3.1006 3.1024
C3 1.5148 2.3879 2.5777 1.0879 3.4981 1.0939 1.0939 2.8379 2.8361
C4 1.5148 2.3879 2.5777 3.4981 1.0879 2.8379 2.8361 1.0939 1.0939
H5 2.1476 2.5271 1.0879 3.4981 4.2880 1.7852 1.7853 3.8190 3.8191
H6 2.1476 2.5271 3.4981 1.0879 4.2880 3.8190 3.8191 1.7852 1.7853
H7 2.1519 3.1006 1.0939 2.8379 1.7852 3.8190 1.7564 3.1892 2.6581
H8 2.1522 3.1024 1.0939 2.8361 1.7853 3.8191 1.7564 2.6581 3.1828
H9 2.1519 3.1006 2.8379 1.0939 3.8190 1.7852 3.1892 2.6581 1.7564
H10 2.1522 3.1024 2.8361 1.0939 3.8191 1.7853 2.6581 3.1828 1.7564
Maximum atom distance is 4.2880Å 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 121.698 O2 C1 C4 121.698
C3 C1 C4 116.603
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.118 C1 C3 H7 110.102
C1 C3 H8 110.131 C1 C4 H6 110.118
C1 C4 H9 110.102 C1 C4 H10 110.131
H5 C3 H7 109.807 H5 C3 H8 109.825
H6 C4 H9 109.807 H6 C4 H10 109.825
H7 C3 H8 106.802 H9 C4 H10 106.802

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