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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B97D3/cc-pVTZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1886   0.1706 -0.0805 0.0000
O2 0.0000 0.0000 1.4042   1.2698 -0.5995 0.0000
C3 0.0000 1.2888 -0.6160   -1.1072 -0.9025 0.0000
C4 0.0000 -1.2888 -0.6160   -0.0068 1.4285 -0.0000
H5 -0.0011 2.1500 0.0531   -0.8698 -1.9669 -0.0011
H6 0.0011 -2.1500 0.0531   0.9659 1.9216 0.0011
H7 0.8803 1.3266 -1.2689   -1.7138 -0.6579 0.8803
H8 -0.8786 1.3257 -1.2712   -1.7155 -0.6562 -0.8786
H9 -0.8803 -1.3266 -1.2689   -0.5811 1.7413 -0.8803
H10 0.8786 -1.3257 -1.2712   -0.5835 1.7415 0.8786
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2156 1.5194 1.5194 2.1543 2.1543 2.1585 2.1588 2.1585 2.1588
O2 1.2156 2.3963 2.3963 2.5393 2.5393 3.1113 3.1124 3.1113 3.1124
C3 1.5194 2.3963 2.5777 1.0906 3.5033 1.0966 1.0966 2.8358 2.8350
C4 1.5194 2.3963 2.5777 3.5033 1.0906 2.8358 2.8350 1.0966 1.0966
H5 2.1543 2.5393 1.0906 3.5033 4.3001 1.7896 1.7898 3.8220 3.8221
H6 2.1543 2.5393 3.5033 1.0906 4.3001 3.8220 3.8221 1.7896 1.7898
H7 2.1585 3.1113 1.0966 2.8358 1.7896 3.8220 1.7589 3.1842 2.6523
H8 2.1588 3.1124 1.0966 2.8350 1.7898 3.8221 1.7589 2.6523 3.1809
H9 2.1585 3.1113 2.8358 1.0966 3.8220 1.7896 3.1842 2.6523 1.7589
H10 2.1588 3.1124 2.8350 1.0966 3.8221 1.7898 2.6523 3.1809 1.7589
Maximum atom distance is 4.3001Å 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 121.977 O2 C1 C4 121.977
C3 C1 C4 116.047
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.177 C1 C3 H7 110.151
C1 C3 H8 110.178 C1 C4 H6 110.177
C1 C4 H9 110.151 C1 C4 H10 110.178
H5 C3 H7 109.808 H5 C3 H8 109.829
H6 C4 H9 109.808 H6 C4 H10 109.829
H7 C3 H8 106.636 H9 C4 H10 106.636

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