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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

QCISD/3-21G


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1923   0.1923 0.0000 0.0000
O2 0.0000 0.0000 1.4377   1.4377 0.0000 0.0000
C3 0.0000 1.2953 -0.6353   -0.6353 0.0000 1.2953
C4 0.0000 -1.2953 -0.6353   -0.6353 0.0000 -1.2953
H5 0.0000 2.1551 0.0444   0.0444 0.0000 2.1551
H6 0.0000 -2.1551 0.0444   0.0444 0.0000 -2.1551
H7 0.8907 1.3300 -1.2801   -1.2801 0.8907 1.3300
H8 -0.8907 1.3300 -1.2801   -1.2801 -0.8907 1.3300
H9 -0.8907 -1.3300 -1.2801   -1.2801 -0.8907 -1.3300
H10 0.8907 -1.3300 -1.2801   -1.2801 0.8907 -1.3300
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2454 1.5371 1.5371 2.1601 2.1601 2.1749 2.1749 2.1749 2.1749
O2 1.2454 2.4444 2.4444 2.5663 2.5663 3.1542 3.1542 3.1542 3.1542
C3 1.5371 2.4444 2.5905 1.0961 3.5166 1.1001 1.1001 2.8462 2.8462
C4 1.5371 2.4444 2.5905 3.5166 1.0961 2.8462 2.8462 1.1001 1.1001
H5 2.1601 2.5663 1.0961 3.5166 4.3101 1.7968 1.7968 3.8332 3.8332
H6 2.1601 2.5663 3.5166 1.0961 4.3101 3.8332 3.8332 1.7968 1.7968
H7 2.1749 3.1542 1.1001 2.8462 1.7968 3.8332 1.7814 3.2014 2.6600
H8 2.1749 3.1542 1.1001 2.8462 1.7968 3.8332 1.7814 2.6600 3.2014
H9 2.1749 3.1542 2.8462 1.1001 3.8332 1.7968 3.2014 2.6600 1.7814
H10 2.1749 3.1542 2.8462 1.1001 3.8332 1.7968 2.6600 3.2014 1.7814
Maximum atom distance is 4.3101Å 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 122.579 O2 C1 C4 122.579
C3 C1 C4 114.843
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.092 C1 C3 H7 110.009
C1 C3 H8 110.009 C1 C4 H6 109.092
C1 C4 H9 110.009 C1 C4 H10 110.009
H5 C3 H7 109.798 H5 C3 H8 109.798
H6 C4 H9 109.798 H6 C4 H10 109.798
H7 C3 H8 108.122 H9 C4 H10 108.122

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