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

HF/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1867   0.1867 -0.0000 0.0000
O2 0.0000 0.0000 1.3790   1.3790 -0.0000 0.0000
C3 0.0000 1.2880 -0.6072   -0.6072 0.0000 1.2880
C4 0.0000 -1.2880 -0.6072   -0.6072 0.0000 -1.2880
H5 0.0013 2.1327 0.0674   0.0674 0.0013 2.1327
H6 -0.0013 -2.1327 0.0674   0.0674 -0.0013 -2.1327
H7 0.8738 1.3337 -1.2510   -1.2510 0.8738 1.3337
H8 -0.8753 1.3348 -1.2489   -1.2489 -0.8753 1.3348
H9 -0.8738 -1.3337 -1.2510   -1.2510 -0.8738 -1.3337
H10 0.8753 -1.3348 -1.2489   -1.2489 0.8753 -1.3348
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1923 1.5130 1.5130 2.1360 2.1360 2.1470 2.1468 2.1470 2.1468
O2 1.1923 2.3672 2.3672 2.5037 2.5037 3.0756 3.0747 3.0756 3.0747
C3 1.5130 2.3672 2.5760 1.0810 3.4865 1.0863 1.0863 2.8375 2.8385
C4 1.5130 2.3672 2.5760 3.4865 1.0810 2.8375 2.8385 1.0863 1.0863
H5 2.1360 2.5037 1.0810 3.4865 4.2653 1.7714 1.7714 3.8105 3.8105
H6 2.1360 2.5037 3.4865 1.0810 4.2653 3.8105 3.8105 1.7714 1.7714
H7 2.1470 3.0756 1.0863 2.8375 1.7714 3.8105 1.7491 3.1890 2.6686
H8 2.1468 3.0747 1.0863 2.8385 1.7714 3.8105 1.7491 2.6686 3.1924
H9 2.1470 3.0756 2.8375 1.0863 3.8105 1.7714 3.1890 2.6686 1.7491
H10 2.1468 3.0747 2.8385 1.0863 3.8105 1.7714 2.6686 3.1924 1.7491
Maximum atom distance is 4.2653Å 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 121.650 O2 C1 C4 121.650
C3 C1 C4 116.700
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.736 C1 C3 H7 110.294
C1 C3 H8 110.285 C1 C4 H6 109.736
C1 C4 H9 110.294 C1 C4 H10 110.285
H5 C3 H7 109.632 H5 C3 H8 109.628
H6 C4 H9 109.632 H6 C4 H10 109.628
H7 C3 H8 107.229 H9 C4 H10 107.229

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