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

B3PW91/cc-pVDZ


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1847   0.1847 0.0000 0.0000
O2 0.0000 0.0000 1.3977   1.3977 0.0000 0.0000
C3 0.0000 1.2870 -0.6125   -0.6125 0.0000 1.2870
C4 0.0000 -1.2870 -0.6125   -0.6125 0.0000 -1.2870
H5 0.0000 2.1479 0.0677   0.0677 0.0000 2.1479
H6 0.0000 -2.1479 0.0677   0.0677 0.0000 -2.1479
H7 0.8846 1.3321 -1.2689   -1.2689 0.8846 1.3321
H8 -0.8846 1.3321 -1.2689   -1.2689 -0.8846 1.3321
H9 -0.8846 -1.3321 -1.2689   -1.2689 -0.8846 -1.3321
H10 0.8846 -1.3321 -1.2689   -1.2689 0.8846 -1.3321
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2130 1.5139 1.5139 2.1511 2.1511 2.1611 2.1611 2.1611 2.1611
O2 1.2130 2.3869 2.3869 2.5263 2.5263 3.1094 3.1094 3.1094 3.1094
C3 1.5139 2.3869 2.5740 1.0972 3.5016 1.1025 1.1025 2.8414 2.8414
C4 1.5139 2.3869 2.5740 3.5016 1.0972 2.8414 2.8414 1.1025 1.1025
H5 2.1511 2.5263 1.0972 3.5016 4.2958 1.7985 1.7985 3.8314 3.8314
H6 2.1511 2.5263 3.5016 1.0972 4.2958 3.8314 3.8314 1.7985 1.7985
H7 2.1611 3.1094 1.1025 2.8414 1.7985 3.8314 1.7693 3.1982 2.6642
H8 2.1611 3.1094 1.1025 2.8414 1.7985 3.8314 1.7693 2.6642 3.1982
H9 2.1611 3.1094 2.8414 1.1025 3.8314 1.7985 3.1982 2.6642 1.7693
H10 2.1611 3.1094 2.8414 1.1025 3.8314 1.7985 2.6642 3.1982 1.7693
Maximum atom distance is 4.2958Å 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 121.776 O2 C1 C4 121.776
C3 C1 C4 116.448
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.908 C1 C3 H7 110.383
C1 C3 H8 110.383 C1 C4 H6 109.908
C1 C4 H9 110.383 C1 C4 H10 110.383
H5 C3 H7 109.697 H5 C3 H8 109.697
H6 C4 H9 109.697 H6 C4 H10 109.697
H7 C3 H8 106.719 H9 C4 H10 106.719

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