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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3LYPultrafine/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 0.1872   0.1872 0.0000 0.0000
O2 0.0000 0.0000 1.3961   1.3961 0.0001 0.0000
C3 0.0000 1.2913 -0.6134   -0.6134 -0.0000 1.2913
C4 0.0000 -1.2913 -0.6134   -0.6134 -0.0000 -1.2913
H5 0.0662 2.1440 0.0610   0.0610 0.0662 2.1440
H6 -0.0662 -2.1440 0.0610   0.0610 -0.0662 -2.1440
H7 0.8359 1.3158 -1.3196   -1.3197 0.8359 1.3158
H8 -0.9167 1.3718 -1.2071   -1.2071 -0.9167 1.3718
H9 -0.8359 -1.3158 -1.3196   -1.3196 -0.8360 -1.3158
H10 0.9167 -1.3718 -1.2071   -1.2072 0.9166 -1.3718
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2090 1.5193 1.5193 2.1487 2.1487 2.1681 2.1602 2.1681 2.1602
O2 1.2090 2.3886 2.3886 2.5266 2.5266 3.1314 3.0821 3.1314 3.0821
C3 1.5193 2.3886 2.5825 1.0892 3.5014 1.0946 1.0951 2.8274 2.8783
C4 1.5193 2.3886 2.5825 3.5014 1.0892 2.8274 2.8783 1.0946 1.0951
H5 2.1487 2.5266 1.0892 3.5014 4.2900 1.7845 1.7806 3.8328 3.8330
H6 2.1487 2.5266 3.5014 1.0892 4.2900 3.8328 3.8330 1.7845 1.7806
H7 2.1681 3.1314 1.0946 2.8274 1.7845 3.8328 1.7571 3.1178 2.6912
H8 2.1602 3.0821 1.0951 2.8783 1.7806 3.8330 1.7571 2.6912 3.2998
H9 2.1681 3.1314 2.8274 1.0946 3.8328 1.7845 3.1178 2.6912 1.7571
H10 2.1602 3.0821 2.8783 1.0951 3.8330 1.7806 2.6912 3.2998 1.7571
Maximum atom distance is 4.2900Å 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 121.799 O2 C1 C4 121.799
C3 C1 C4 116.403
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.822 C1 C3 H7 111.041
C1 C3 H8 110.376 C1 C4 H6 109.822
C1 C4 H9 111.041 C1 C4 H10 110.376
H5 C3 H7 109.606 H5 C3 H8 109.208
H6 C4 H9 109.606 H6 C4 H10 109.208
H7 C3 H8 106.726 H9 C4 H10 106.726

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