return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3LYP/CEP-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 0.1903   0.0000 0.1903 0.0000
O2 0.0000 0.0000 1.4199   0.0000 1.4199 0.0000
C3 0.0000 1.3057 -0.6240   1.3057 -0.6240 -0.0001
C4 0.0000 -1.3057 -0.6240   -1.3057 -0.6240 0.0001
H5 -0.0011 2.1722 0.0536   2.1722 0.0536 -0.0012
H6 0.0011 -2.1722 0.0536   -2.1722 0.0536 0.0012
H7 0.8895 1.3449 -1.2789   1.3449 -1.2789 0.8894
H8 -0.8875 1.3440 -1.2814   1.3440 -1.2814 -0.8875
H9 -0.8895 -1.3449 -1.2789   -1.3449 -1.2789 -0.8894
H10 0.8875 -1.3440 -1.2814   -1.3440 -1.2814 0.8875
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2296 1.5388 1.5388 2.1765 2.1765 2.1813 2.1818 2.1813 2.1818
O2 1.2296 2.4253 2.4253 2.5662 2.5662 3.1437 3.1450 3.1437 3.1450
C3 1.5388 2.4253 2.6114 1.1000 3.5433 1.1052 1.1052 2.8715 2.8707
C4 1.5388 2.4253 2.6114 3.5433 1.1000 2.8715 2.8707 1.1052 1.1052
H5 2.1765 2.5662 1.1000 3.5433 4.3445 1.8036 1.8039 3.8646 3.8647
H6 2.1765 2.5662 3.5433 1.1000 4.3445 3.8646 3.8647 1.8036 1.8039
H7 2.1813 3.1437 1.1052 2.8715 1.8036 3.8646 1.7769 3.2248 2.6889
H8 2.1818 3.1450 1.1052 2.8707 1.8039 3.8647 1.7769 2.6889 3.2212
H9 2.1813 3.1437 2.8715 1.1052 3.8646 1.8036 3.2248 2.6889 1.7769
H10 2.1818 3.1450 2.8707 1.1052 3.8647 1.8039 2.6889 3.2212 1.7769
Maximum atom distance is 4.3445Å 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 121.949 O2 C1 C4 121.949
C3 C1 C4 116.103
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.026 C1 C3 H7 110.097
C1 C3 H8 110.135 C1 C4 H6 110.026
C1 C4 H9 110.097 C1 C4 H10 110.135
H5 C3 H7 109.747 H5 C3 H8 109.777
H6 C4 H9 109.747 H6 C4 H10 109.777
H7 C3 H8 107.009 H9 C4 H10 107.009

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