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

B2PLYP/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1858   0.0000 0.1858 0.0000
O2 0.0000 0.0000 1.3984   0.0000 1.3984 0.0000
C3 0.0000 1.2893 -0.6145   1.2893 -0.6145 0.0007
C4 0.0000 -1.2893 -0.6145   -1.2893 -0.6145 -0.0007
H5 0.0696 2.1397 0.0605   2.1396 0.0605 0.0709
H6 -0.0696 -2.1397 0.0605   -2.1396 0.0605 -0.0709
H7 0.8339 1.3096 -1.3208   1.3092 -1.3208 0.8347
H8 -0.9180 1.3688 -1.2034   1.3693 -1.2034 -0.9172
H9 -0.8339 -1.3096 -1.3208   -1.3092 -1.3208 -0.8347
H10 0.9180 -1.3688 -1.2034   -1.3693 -1.2034 0.9172
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2126 1.5174 1.5174 2.1445 2.1445 2.1634 2.1555 2.1634 2.1555
O2 1.2126 2.3904 2.3904 2.5244 2.5244 3.1312 3.0799 3.1312 3.0799
C3 1.5174 2.3904 2.5785 1.0880 3.4954 1.0930 1.0935 2.8193 2.8731
C4 1.5174 2.3904 2.5785 3.4954 1.0880 2.8193 2.8731 1.0930 1.0935
H5 2.1445 2.5244 1.0880 3.4954 4.2816 1.7836 1.7796 3.8239 3.8245
H6 2.1445 2.5244 3.4954 1.0880 4.2816 3.8239 3.8245 1.7836 1.7796
H7 2.1634 3.1312 1.0930 2.8193 1.7836 3.8239 1.7568 3.1052 2.6823
H8 2.1555 3.0799 1.0935 2.8731 1.7796 3.8245 1.7568 2.6823 3.2962
H9 2.1634 3.1312 2.8193 1.0930 3.8239 1.7836 3.1052 2.6823 1.7568
H10 2.1555 3.0799 2.8731 1.0935 3.8245 1.7796 2.6823 3.2962 1.7568
Maximum atom distance is 4.2816Å 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 121.829 O2 C1 C4 121.829
C3 C1 C4 116.342
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.687 C1 C3 H7 110.893
C1 C3 H8 110.233 C1 C4 H6 109.687
C1 C4 H9 110.893 C1 C4 H10 110.233
H5 C3 H7 109.724 H5 C3 H8 109.328
H6 C4 H9 109.724 H6 C4 H10 109.328
H7 C3 H8 106.926 H9 C4 H10 106.926

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