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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/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 0.1826   0.0000 0.1826 0.0000
O2 0.0000 0.0000 1.3965   0.0000 1.3965 0.0000
C3 0.0000 1.2747 -0.6124   1.2747 -0.6124 0.0000
C4 0.0000 -1.2747 -0.6124   -1.2747 -0.6124 -0.0000
H5 0.0012 2.1262 0.0543   2.1262 0.0543 0.0012
H6 -0.0012 -2.1262 0.0543   -2.1262 0.0543 -0.0012
H7 0.8733 1.3085 -1.2579   1.3085 -1.2579 0.8733
H8 -0.8747 1.3095 -1.2559   1.3095 -1.2559 -0.8747
H9 -0.8733 -1.3085 -1.2579   -1.3085 -1.2579 -0.8733
H10 0.8747 -1.3095 -1.2559   -1.3095 -1.2559 0.8747
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2139 1.5023 1.5023 2.1301 2.1301 2.1330 2.1329 2.1330 2.1329
O2 1.2139 2.3792 2.3792 2.5145 2.5145 3.0856 3.0847 3.0856 3.0847
C3 1.5023 2.3792 2.5493 1.0815 3.4656 1.0864 1.0865 2.8021 2.8031
C4 1.5023 2.3792 2.5493 3.4656 1.0815 2.8021 2.8031 1.0864 1.0865
H5 2.1301 2.5145 1.0815 3.4656 4.2524 1.7751 1.7750 3.7794 3.7794
H6 2.1301 2.5145 3.4656 1.0815 4.2524 3.7794 3.7794 1.7751 1.7750
H7 2.1330 3.0856 1.0864 2.8021 1.7751 3.7794 1.7480 3.1463 2.6180
H8 2.1329 3.0847 1.0865 2.8031 1.7750 3.7794 1.7480 2.6180 3.1495
H9 2.1330 3.0856 2.8021 1.0864 3.7794 1.7751 3.1463 2.6180 1.7480
H10 2.1329 3.0847 2.8031 1.0865 3.7794 1.7750 2.6180 3.1495 1.7480
Maximum atom distance is 4.2524Å 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 121.952 O2 C1 C4 121.952
C3 C1 C4 116.096
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.991 C1 C3 H7 109.927
C1 C3 H8 109.917 C1 C4 H6 109.991
C1 C4 H9 109.927 C1 C4 H10 109.917
H5 C3 H7 109.928 H5 C3 H8 109.922
H6 C4 H9 109.928 H6 C4 H10 109.922
H7 C3 H8 107.112 H9 C4 H10 107.112

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