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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/aug-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 0.1880   0.1880 0.0000 0.0000
O2 0.0000 0.0000 1.4047   1.4047 0.0000 0.0000
C3 0.0000 1.2883 -0.6158   -0.6158 1.1726 0.5336
C4 0.0000 -1.2883 -0.6158   -0.6158 -1.1726 -0.5336
H5 0.0681 2.1502 0.0489   0.0489 1.9289 0.9526
H6 -0.0681 -2.1502 0.0489   0.0489 -1.9289 -0.9526
H7 0.8344 1.2957 -1.3268   -1.3268 0.8338 1.2961
H8 -0.9196 1.3537 -1.2100   -1.2100 1.6130 -0.2764
H9 -0.8344 -1.2957 -1.3268   -1.3268 -0.8338 -1.2961
H10 0.9196 -1.3537 -1.2100   -1.2100 -1.6130 0.2764
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2167 1.5185 1.5185 2.1558 2.1558 2.1609 2.1524 2.1609 2.1524
O2 1.2167 2.3963 2.3963 2.5429 2.5429 3.1362 3.0846 3.1362 3.0846
C3 1.5185 2.3963 2.5767 1.0906 3.5029 1.0962 1.0968 2.8069 2.8599
C4 1.5185 2.3963 2.5767 3.5029 1.0906 2.8069 2.8599 1.0962 1.0968
H5 2.1558 2.5429 1.0906 3.5029 4.3026 1.7916 1.7874 3.8186 3.8194
H6 2.1558 2.5429 3.5029 1.0906 4.3026 3.8186 3.8194 1.7916 1.7874
H7 2.1609 3.1362 1.0962 2.8069 1.7916 3.8186 1.7589 3.0822 2.6533
H8 2.1524 3.0846 1.0968 2.8599 1.7874 3.8194 1.7589 2.6533 3.2731
H9 2.1609 3.1362 2.8069 1.0962 3.8186 1.7916 3.0822 2.6533 1.7589
H10 2.1524 3.0846 2.8599 1.0968 3.8194 1.7874 2.6533 3.2731 1.7589
Maximum atom distance is 4.3026Å 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 121.961 O2 C1 C4 121.961
C3 C1 C4 116.078
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.358 C1 C3 H7 110.425
C1 C3 H8 109.714 C1 C4 H6 110.358
C1 C4 H9 110.425 C1 C4 H10 109.714
H5 C3 H7 110.025 H5 C3 H8 109.600
H6 C4 H9 110.025 H6 C4 H10 109.600
H7 C3 H8 106.645 H9 C4 H10 106.645

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