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) 1A C2

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

wB97X-D/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1888   0.1767 -0.0665 -0.0000
O2 0.0000 0.0000 1.3992   1.3095 -0.4929 -0.0000
C3 0.0000 1.2875 -0.6157   -1.0299 -0.9880 -0.0000
C4 0.0000 -1.2875 -0.6157   -0.1226 1.4219 0.0000
H5 0.1540 2.1402 0.0467   -0.7103 -2.0194 0.1540
H6 -0.1540 -2.1402 0.0467   0.7977 1.9865 -0.1540
H7 0.7762 1.2648 -1.3874   -1.7441 -0.6949 0.7762
H8 -0.9624 1.3962 -1.1282   -1.5477 -0.9093 -0.9624
H9 -0.7762 -1.2648 -1.3874   -0.8529 1.6725 -0.7762
H10 0.9624 -1.3962 -1.1282   -0.5639 1.7042 0.9624
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2103 1.5182 1.5182 2.1504 2.1504 2.1649 2.1471 2.1649 2.1471
O2 1.2103 2.3911 2.3911 2.5364 2.5364 3.1571 3.0435 3.1571 3.0435
C3 1.5182 2.3911 2.5751 1.0907 3.4945 1.0948 1.0957 2.7772 2.8968
C4 1.5182 2.3911 2.5751 3.4945 1.0907 2.7772 2.8968 1.0948 1.0957
H5 2.1504 2.5364 1.0907 3.4945 4.2915 1.7917 1.7833 3.8100 3.8132
H6 2.1504 2.5364 3.4945 1.0907 4.2915 3.8100 3.8132 1.7917 1.7833
H7 2.1649 3.1571 1.0948 2.7772 1.7917 3.8100 1.7628 2.9680 2.6801
H8 2.1471 3.0435 1.0957 2.8968 1.7833 3.8132 1.7628 2.6801 3.3916
H9 2.1649 3.1571 2.7772 1.0948 3.8100 1.7917 2.9680 2.6801 1.7628
H10 2.1471 3.0435 2.8968 1.0957 3.8132 1.7833 2.6801 3.3916 1.7628
Maximum atom distance is 4.2915Å 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 122.001 O2 C1 C4 122.001
C3 C1 C4 115.997
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.944 C1 C3 H7 110.853
C1 C3 H8 109.388 C1 C4 H6 109.944
C1 C4 H9 110.853 C1 C4 H10 109.388
H5 C3 H7 110.132 H5 C3 H8 109.301
H6 C4 H9 110.132 H6 C4 H10 109.301
H7 C3 H8 107.168 H9 C4 H10 107.168

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