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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

B3LYP/6-31+G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1818   0.0000 0.1818 0.0000
O2 0.0000 0.0000 1.4008   0.0000 1.4008 0.0000
C3 0.0000 1.2933 -0.6136   1.2933 -0.6136 0.0005
C4 0.0000 -1.2933 -0.6136   -1.2933 -0.6136 -0.0005
H5 0.0417 2.1483 0.0629   2.1483 0.0629 0.0425
H6 -0.0417 -2.1483 0.0629   -2.1483 0.0629 -0.0425
H7 0.8542 1.3215 -1.3004   1.3211 -1.3004 0.8547
H8 -0.9052 1.3567 -1.2296   1.3570 -1.2296 -0.9047
H9 -0.8542 -1.3215 -1.3004   -1.3211 -1.3004 -0.8547
H10 0.9052 -1.3567 -1.2296   -1.3570 -1.2296 0.9047
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2190 1.5183 1.5183 2.1520 2.1520 2.1617 2.1569 2.1617 2.1569
O2 1.2190 2.3938 2.3938 2.5312 2.5312 3.1261 3.0950 3.1261 3.0950
C3 1.5183 2.3938 2.5866 1.0910 3.5077 1.0965 1.0968 2.8352 2.8673
C4 1.5183 2.3938 2.5866 3.5077 1.0910 2.8352 2.8673 1.0965 1.0968
H5 2.1520 2.5312 1.0910 3.5077 4.2974 1.7895 1.7872 3.8341 3.8342
H6 2.1520 2.5312 3.5077 1.0910 4.2974 3.8341 3.8342 1.7895 1.7872
H7 2.1617 3.1261 1.0965 2.8352 1.7895 3.8341 1.7612 3.1470 2.6796
H8 2.1569 3.0950 1.0968 2.8673 1.7872 3.8342 1.7612 2.6796 3.2619
H9 2.1617 3.1261 2.8352 1.0965 3.8341 1.7895 3.1470 2.6796 1.7612
H10 2.1569 3.0950 2.8673 1.0968 3.8342 1.7872 2.6796 3.2619 1.7612
Maximum atom distance is 4.2974Å 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 121.591 O2 C1 C4 121.591
C3 C1 C4 116.819
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.044 C1 C3 H7 110.487
C1 C3 H8 110.089 C1 C4 H6 110.044
C1 C4 H9 110.487 C1 C4 H10 110.089
H5 C3 H7 109.783 H5 C3 H8 109.543
H6 C4 H9 109.783 H6 C4 H10 109.543
H7 C3 H8 106.838 H9 C4 H10 106.838

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