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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/cc-pVDZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1861   0.1861 -0.0001 0.0000
O2 0.0000 0.0000 1.4003   1.4003 -0.0005 0.0000
C3 0.0000 1.2914 -0.6140   -0.6140 0.0002 1.2914
C4 0.0000 -1.2914 -0.6140   -0.6140 0.0002 -1.2914
H5 -0.0009 2.1526 0.0668   0.0668 -0.0009 2.1526
H6 0.0009 -2.1526 0.0668   0.0668 0.0009 -2.1526
H7 0.8861 1.3366 -1.2700   -1.2697 0.8866 1.3366
H8 -0.8846 1.3359 -1.2721   -1.2724 -0.8841 1.3359
H9 -0.8861 -1.3366 -1.2700   -1.2704 -0.8857 -1.3366
H10 0.8846 -1.3359 -1.2721   -1.2718 0.8850 -1.3359
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2142 1.5192 1.5192 2.1559 2.1559 2.1661 2.1664 2.1661 2.1664
O2 1.2142 2.3928 2.3928 2.5322 2.5322 3.1149 3.1159 3.1149 3.1159
C3 1.5192 2.3928 2.5829 1.0978 3.5107 1.1035 1.1034 2.8499 2.8493
C4 1.5192 2.3928 2.5829 3.5107 1.0978 2.8499 2.8493 1.1035 1.1034
H5 2.1559 2.5322 1.0978 3.5107 4.3052 1.8000 1.8002 3.8400 3.8401
H6 2.1559 2.5322 3.5107 1.0978 4.3052 3.8400 3.8401 1.8000 1.8002
H7 2.1661 3.1149 1.1035 2.8499 1.8000 3.8400 1.7707 3.2073 2.6725
H8 2.1664 3.1159 1.1034 2.8493 1.8002 3.8401 1.7707 2.6725 3.2044
H9 2.1661 3.1149 2.8499 1.1035 3.8400 1.8000 3.2073 2.6725 1.7707
H10 2.1664 3.1159 2.8493 1.1034 3.8401 1.8002 2.6725 3.2044 1.7707
Maximum atom distance is 4.3052Å 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 121.780 O2 C1 C4 121.780
C3 C1 C4 116.440
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.888 C1 C3 H7 110.359
C1 C3 H8 110.387 C1 C4 H6 109.888
C1 C4 H9 110.359 C1 C4 H10 110.387
H5 C3 H7 109.711 H5 C3 H8 109.733
H6 C4 H9 109.711 H6 C4 H10 109.733
H7 C3 H8 106.712 H9 C4 H10 106.712

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