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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B97D3/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1888   0.1888 0.0000 0.0000
O2 0.0000 0.0000 1.4111   1.4111 0.0000 0.0000
C3 0.0000 1.2930 -0.6191   -0.6191 -0.0000 1.2930
C4 0.0000 -1.2930 -0.6191   -0.6191 -0.0000 -1.2930
H5 -0.0020 2.1555 0.0541   0.0541 -0.0020 2.1555
H6 0.0020 -2.1555 0.0541   0.0541 0.0020 -2.1555
H7 0.8835 1.3345 -1.2733   -1.2733 0.8835 1.3345
H8 -0.8811 1.3327 -1.2766   -1.2766 -0.8811 1.3327
H9 -0.8835 -1.3345 -1.2733   -1.2732 -0.8835 -1.3345
H10 0.8811 -1.3327 -1.2766   -1.2766 0.8810 -1.3327
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2223 1.5247 1.5247 2.1597 2.1597 2.1677 2.1679 2.1677 2.1679
O2 1.2223 2.4070 2.4070 2.5471 2.5471 3.1252 3.1266 3.1252 3.1266
C3 1.5247 2.4070 2.5861 1.0941 3.5137 1.1000 1.1000 2.8482 2.8466
C4 1.5247 2.4070 2.5861 3.5137 1.0941 2.8482 2.8466 1.1000 1.1000
H5 2.1597 2.5471 1.0941 3.5137 4.3110 1.7945 1.7945 3.8365 3.8364
H6 2.1597 2.5471 3.5137 1.0941 4.3110 3.8365 3.8364 1.7945 1.7945
H7 2.1677 3.1252 1.1000 2.8482 1.7945 3.8365 1.7645 3.2008 2.6672
H8 2.1679 3.1266 1.1000 2.8466 1.7945 3.8364 1.7645 2.6672 3.1953
H9 2.1677 3.1252 2.8482 1.1000 3.8365 1.7945 3.2008 2.6672 1.7645
H10 2.1679 3.1266 2.8466 1.1000 3.8364 1.7945 2.6672 3.1953 1.7645
Maximum atom distance is 4.3110Å 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 121.999 O2 C1 C4 121.999
C3 C1 C4 116.003
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.026 C1 C3 H7 110.305
C1 C3 H8 110.322 C1 C4 H6 110.026
C1 C4 H9 110.305 C1 C4 H10 110.322
H5 C3 H7 109.736 H5 C3 H8 109.746
H6 C4 H9 109.736 H6 C4 H10 109.746
H7 C3 H8 106.649 H9 C4 H10 106.649

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