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Geometry for CH3COCH3 (Acetone) 1A1 C2V

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

MP2=FULL/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 0.1867   0.1867 -0.0000 0.0000
O2 0.0000 0.0000 1.4026   1.4026 -0.0000 0.0000
C3 0.0000 1.2847 -0.6171   -0.6171 0.0000 1.2847
C4 0.0000 -1.2847 -0.6171   -0.6171 0.0000 -1.2847
H5 0.1531 2.1348 0.0473   0.0473 0.1531 2.1348
H6 -0.1531 -2.1348 0.0473   0.0473 -0.1531 -2.1348
H7 0.7783 1.2586 -1.3849   -1.3849 0.7784 1.2586
H8 -0.9612 1.3912 -1.1303   -1.1303 -0.9612 1.3912
H9 -0.7783 -1.2586 -1.3849   -1.3849 -0.7783 -1.2586
H10 0.9612 -1.3912 -1.1303   -1.1303 0.9612 -1.3912
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2159 1.5154 1.5154 2.1448 2.1448 2.1586 2.1433 2.1586 2.1433
O2 1.2159 2.3936 2.3936 2.5333 2.5333 3.1559 3.0454 3.1559 3.0454
C3 1.5154 2.3936 2.5694 1.0897 3.4868 1.0936 1.0948 2.7683 2.8892
C4 1.5154 2.3936 2.5694 3.4868 1.0897 2.7683 2.8892 1.0936 1.0948
H5 2.1448 2.5333 1.0897 3.4868 4.2805 1.7916 1.7836 3.7991 3.8042
H6 2.1448 2.5333 3.4868 1.0897 4.2805 3.7991 3.8042 1.7916 1.7836
H7 2.1586 3.1559 1.0936 2.7683 1.7916 3.7991 1.7631 2.9596 2.6682
H8 2.1433 3.0454 1.0948 2.8892 1.7836 3.8042 1.7631 2.6682 3.3819
H9 2.1586 3.1559 2.7683 1.0936 3.7991 1.7916 2.9596 2.6682 1.7631
H10 2.1433 3.0454 2.8892 1.0948 3.8042 1.7836 2.6682 3.3819 1.7631
Maximum atom distance is 4.2805Å 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 122.033 O2 C1 C4 122.033
C3 C1 C4 115.934
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.754 C1 C3 H7 110.617
C1 C3 H8 109.337 C1 C4 H6 109.754
C1 C4 H9 110.617 C1 C4 H10 109.337
H5 C3 H7 110.284 H5 C3 H8 109.464
H6 C4 H9 110.284 H6 C4 H10 109.464
H7 C3 H8 107.341 H9 C4 H10 107.341

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