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/cc-pVQZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1890   0.1890 -0.0001 0.0000
O2 0.0000 0.0000 1.3741   1.3741 -0.0007 0.0000
C3 0.0000 1.2851 -0.6053   -0.6053 0.0003 1.2851
C4 0.0000 -1.2851 -0.6053   -0.6053 0.0003 -1.2851
H5 -0.0012 2.1319 0.0626   0.0626 -0.0013 2.1319
H6 0.0012 -2.1319 0.0626   0.0626 0.0012 -2.1319
H7 0.8736 1.3257 -1.2460   -1.2455 0.8742 1.3257
H8 -0.8721 1.3247 -1.2480   -1.2485 -0.8714 1.3247
H9 -0.8736 -1.3257 -1.2460   -1.2464 -0.8729 -1.3257
H10 0.8721 -1.3247 -1.2480   -1.2475 0.8728 -1.3247
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.1851 1.5108 1.5108 2.1356 2.1356 2.1400 2.1402 2.1400 2.1402
O2 1.1851 2.3600 2.3600 2.5030 2.5030 3.0636 3.0645 3.0636 3.0645
C3 1.5108 2.3600 2.5703 1.0785 3.4817 1.0840 1.0840 2.8267 2.8258
C4 1.5108 2.3600 2.5703 3.4817 1.0785 2.8267 2.8258 1.0840 1.0840
H5 2.1356 2.5030 1.0785 3.4817 4.2637 1.7685 1.7685 3.7985 3.7985
H6 2.1356 2.5030 3.4817 1.0785 4.2637 3.7985 3.7985 1.7685 1.7685
H7 2.1400 3.0636 1.0840 2.8267 1.7685 3.7985 1.7456 3.1753 2.6505
H8 2.1402 3.0645 1.0840 2.8258 1.7685 3.7985 1.7456 2.6505 3.1720
H9 2.1400 3.0636 2.8267 1.0840 3.7985 1.7685 3.1753 2.6505 1.7456
H10 2.1402 3.0645 2.8258 1.0840 3.7985 1.7685 2.6505 3.1720 1.7456
Maximum atom distance is 4.2637Å 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 121.719 O2 C1 C4 121.719
C3 C1 C4 116.561
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.012 C1 C3 H7 110.034
C1 C3 H8 110.046 C1 C4 H6 110.012
C1 C4 H9 110.034 C1 C4 H10 110.046
H5 C3 H7 109.725 H5 C3 H8 109.731
H6 C4 H9 109.725 H6 C4 H10 109.731
H7 C3 H8 107.250 H9 C4 H10 107.250

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