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

QCISD/6-31G*


Point group is C2v
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1815   0.1815 0.0000 0.0000
O2 0.0000 0.0000 1.4043   1.4043 0.0000 0.0000
C3 0.0000 1.2907 -0.6164   -0.6164 0.0000 1.2907
C4 0.0000 -1.2907 -0.6164   -0.6164 0.0000 -1.2907
H5 0.0000 2.1430 0.0681   0.0681 0.0000 2.1430
H6 0.0000 -2.1430 0.0681   0.0681 0.0000 -2.1430
H7 0.8841 1.3375 -1.2658   -1.2658 0.8841 1.3375
H8 -0.8841 1.3375 -1.2658   -1.2658 -0.8841 1.3375
H9 -0.8841 -1.3375 -1.2658   -1.2658 -0.8841 -1.3375
H10 0.8841 -1.3375 -1.2658   -1.2658 0.8841 -1.3375
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2227 1.5175 1.5175 2.1460 2.1460 2.1599 2.1599 2.1599 2.1599
O2 1.2227 2.3977 2.3977 2.5254 2.5254 3.1145 3.1145 3.1145 3.1145
C3 1.5175 2.3977 2.5815 1.0931 3.5013 1.0980 1.0980 2.8480 2.8480
C4 1.5175 2.3977 2.5815 3.5013 1.0931 2.8480 2.8480 1.0980 1.0980
H5 2.1460 2.5254 1.0931 3.5013 4.2859 1.7916 1.7916 3.8307 3.8307
H6 2.1460 2.5254 3.5013 1.0931 4.2859 3.8307 3.8307 1.7916 1.7916
H7 2.1599 3.1145 1.0980 2.8480 1.7916 3.8307 1.7682 3.2065 2.6749
H8 2.1599 3.1145 1.0980 2.8480 1.7916 3.8307 1.7682 2.6749 3.2065
H9 2.1599 3.1145 2.8480 1.0980 3.8307 1.7916 3.2065 2.6749 1.7682
H10 2.1599 3.1145 2.8480 1.0980 3.8307 1.7916 2.6749 3.2065 1.7682
Maximum atom distance is 4.2859Å 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 121.724 O2 C1 C4 121.724
C3 C1 C4 116.552
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.504 C1 C3 H7 110.316
C1 C3 H8 110.316 C1 C4 H6 109.504
C1 C4 H9 110.316 C1 C4 H10 110.316
H5 C3 H7 109.709 H5 C3 H8 109.709
H6 C4 H9 109.709 H6 C4 H10 109.709
H7 C3 H8 107.259 H9 C4 H10 107.259

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