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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B2PLYP=FULL/3-21G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1929   0.1929 -0.0001 0.0000
O2 0.0000 0.0000 1.4321   1.4321 -0.0008 0.0000
C3 0.0000 1.2839 -0.6320   -0.6320 0.0004 1.2839
C4 0.0000 -1.2839 -0.6320   -0.6320 0.0004 -1.2839
H5 0.0004 2.1439 0.0378   0.0378 0.0004 2.1439
H6 -0.0004 -2.1439 0.0378   0.0378 -0.0005 -2.1439
H7 0.8842 1.3162 -1.2768   -1.2763 0.8849 1.3162
H8 -0.8848 1.3166 -1.2759   -1.2764 -0.8841 1.3166
H9 -0.8842 -1.3162 -1.2768   -1.2773 -0.8835 -1.3162
H10 0.8848 -1.3166 -1.2759   -1.2754 0.8856 -1.3166
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2392 1.5260 1.5260 2.1495 2.1495 2.1620 2.1619 2.1620 2.1619
O2 1.2392 2.4308 2.4308 2.5574 2.5574 3.1388 3.1384 3.1388 3.1384
C3 1.5260 2.4308 2.5678 1.0901 3.4926 1.0948 1.0948 2.8210 2.8214
C4 1.5260 2.4308 2.5678 3.4926 1.0901 2.8210 2.8214 1.0948 1.0948
H5 2.1495 2.5574 1.0901 3.4926 4.2878 1.7872 1.7871 3.8057 3.8057
H6 2.1495 2.5574 3.4926 1.0901 4.2878 3.8057 3.8057 1.7872 1.7871
H7 2.1620 3.1388 1.0948 2.8210 1.7872 3.8057 1.7690 3.1713 2.6329
H8 2.1619 3.1384 1.0948 2.8214 1.7871 3.8057 1.7690 2.6329 3.1727
H9 2.1620 3.1388 2.8210 1.0948 3.8057 1.7872 3.1713 2.6329 1.7690
H10 2.1619 3.1384 2.8214 1.0948 3.8057 1.7871 2.6329 3.1727 1.7690
Maximum atom distance is 4.2878Å 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 122.720 O2 C1 C4 122.720
C3 C1 C4 114.561
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.368 C1 C3 H7 110.073
C1 C3 H8 110.064 C1 C4 H6 109.368
C1 C4 H9 110.073 C1 C4 H10 110.064
H5 C3 H7 109.770 H5 C3 H8 109.761
H6 C4 H9 109.770 H6 C4 H10 109.761
H7 C3 H8 107.786 H9 C4 H10 107.786

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