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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2=FULL/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1837   0.1837 0.0000 0.0000
O2 0.0000 0.0000 1.4023   1.4023 0.0000 0.0000
C3 0.0000 1.2813 -0.6159   -0.6159 0.0000 1.2813
C4 0.0000 -1.2813 -0.6159   -0.6159 0.0000 -1.2813
H5 0.1919 2.1283 0.0363   0.0363 0.1919 2.1283
H6 -0.1919 -2.1283 0.0363   0.0363 -0.1919 -2.1283
H7 0.7476 1.2388 -1.4079   -1.4079 0.7476 1.2388
H8 -0.9731 1.4073 -1.0936   -1.0936 -0.9731 1.4073
H9 -0.7476 -1.2388 -1.4079   -1.4079 -0.7476 -1.2388
H10 0.9731 -1.4073 -1.0936   -1.0936 0.9731 -1.4073
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2186 1.5103 1.5103 2.1420 2.1420 2.1509 2.1351 2.1509 2.1351
O2 1.2186 2.3905 2.3905 2.5363 2.5363 3.1608 3.0260 3.1608 3.0260
C3 1.5103 2.3905 2.5625 1.0861 3.4767 1.0899 1.0913 2.7453 2.8988
C4 1.5103 2.3905 2.5625 3.4767 1.0861 2.7453 2.8988 1.0899 1.0913
H5 2.1420 2.5363 1.0861 3.4767 4.2739 1.7848 1.7759 3.7822 3.7930
H6 2.1420 2.5363 3.4767 1.0861 4.2739 3.7822 3.7930 1.7848 1.7759
H7 2.1509 3.1608 1.0899 2.7453 1.7848 3.7822 1.7572 2.8937 2.6741
H8 2.1351 3.0260 1.0913 2.8988 1.7759 3.7930 1.7572 2.6741 3.4219
H9 2.1509 3.1608 2.7453 1.0899 3.7822 1.7848 2.8937 2.6741 1.7572
H10 2.1351 3.0260 2.8988 1.0913 3.7930 1.7759 2.6741 3.4219 1.7572
Maximum atom distance is 4.2739Å 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 121.966 O2 C1 C4 121.966
C3 C1 C4 116.068
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.106 C1 C3 H7 110.588
C1 C3 H8 109.250 C1 C4 H6 110.106
C1 C4 H9 110.588 C1 C4 H10 109.250
H5 C3 H7 110.215 H5 C3 H8 109.289
H6 C4 H9 110.215 H6 C4 H10 109.289
H7 C3 H8 107.335 H9 C4 H10 107.335

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