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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2=FULL/STO-3G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1995   0.1995 0.0000 0.0000
O2 0.0000 0.0000 1.4626   1.4626 0.0000 0.0000
C3 0.0000 1.3196 -0.6465   -0.6465 -0.0000 1.3196
C4 0.0000 -1.3196 -0.6465   -0.6465 -0.0000 -1.3196
H5 0.0001 2.2006 0.0170   0.0170 0.0001 2.2006
H6 -0.0001 -2.2006 0.0170   0.0170 -0.0001 -2.2006
H7 0.8934 1.3570 -1.2936   -1.2936 0.8934 1.3570
H8 -0.8935 1.3571 -1.2934   -1.2934 -0.8935 1.3571
H9 -0.8934 -1.3570 -1.2936   -1.2936 -0.8934 -1.3570
H10 0.8935 -1.3571 -1.2934   -1.2934 0.8935 -1.3571
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2631 1.5675 1.5675 2.2082 2.2082 2.2065 2.2065 2.2065 2.2065
O2 1.2631 2.4879 2.4879 2.6330 2.6330 3.1994 3.1993 3.1994 3.1993
C3 1.5675 2.4879 2.6392 1.1029 3.5822 1.1037 1.1037 2.8950 2.8951
C4 1.5675 2.4879 2.6392 3.5822 1.1029 2.8950 2.8951 1.1037 1.1037
H5 2.2082 2.6330 1.1029 3.5822 4.4012 1.7964 1.7964 3.8952 3.8952
H6 2.2082 2.6330 3.5822 1.1029 4.4012 3.8952 3.8952 1.7964 1.7964
H7 2.2065 3.1994 1.1037 2.8950 1.7964 3.8952 1.7869 3.2493 2.7141
H8 2.2065 3.1993 1.1037 2.8951 1.7964 3.8952 1.7869 2.7141 3.2497
H9 2.2065 3.1994 2.8950 1.1037 3.8952 1.7964 3.2493 2.7141 1.7869
H10 2.2065 3.1993 2.8951 1.1037 3.8952 1.7964 2.7141 3.2497 1.7869
Maximum atom distance is 4.4012Å 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 122.663 O2 C1 C4 122.663
C3 C1 C4 114.674
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.356 C1 C3 H7 110.178
C1 C3 H8 110.176 C1 C4 H6 110.356
C1 C4 H9 110.178 C1 C4 H10 110.176
H5 C3 H7 108.998 H5 C3 H8 108.996
H6 C4 H9 108.998 H6 C4 H10 108.996
H7 C3 H8 108.087 H9 C4 H10 108.087

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