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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/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 0.1867   0.1867 -0.0001 0.0000
O2 0.0000 0.0000 1.4095   1.4095 -0.0010 0.0000
C3 0.0000 1.2891 -0.6189   -0.6189 0.0005 1.2891
C4 0.0000 -1.2891 -0.6189   -0.6189 0.0005 -1.2891
H5 -0.0017 2.1525 0.0611   0.0611 -0.0018 2.1525
H6 0.0017 -2.1525 0.0611   0.0611 0.0017 -2.1525
H7 0.8888 1.3292 -1.2715   -1.2709 0.8898 1.3292
H8 -0.8867 1.3277 -1.2745   -1.2751 -0.8858 1.3277
H9 -0.8888 -1.3292 -1.2715   -1.2722 -0.8879 -1.3292
H10 0.8867 -1.3277 -1.2745   -1.2738 0.8876 -1.3277
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2229 1.5201 1.5201 2.1561 2.1561 2.1640 2.1642 2.1640 2.1642
O2 1.2229 2.4034 2.4034 2.5400 2.5400 3.1217 3.1230 3.1217 3.1230
C3 1.5201 2.4034 2.5782 1.0990 3.5081 1.1034 1.1034 2.8410 2.8397
C4 1.5201 2.4034 2.5782 3.5081 1.0990 2.8410 2.8397 1.1034 1.1034
H5 2.1561 2.5400 1.0990 3.5081 4.3049 1.8018 1.8020 3.8321 3.8321
H6 2.1561 2.5400 3.5081 1.0990 4.3049 3.8321 3.8321 1.8018 1.8020
H7 2.1640 3.1217 1.1034 2.8410 1.8018 3.8321 1.7755 3.1980 2.6569
H8 2.1642 3.1230 1.1034 2.8397 1.8020 3.8321 1.7755 2.6569 3.1932
H9 2.1640 3.1217 2.8410 1.1034 3.8321 1.8018 3.1980 2.6569 1.7755
H10 2.1642 3.1230 2.8397 1.1034 3.8321 1.8020 2.6569 3.1932 1.7755
Maximum atom distance is 4.3049Å 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 122.000 O2 C1 C4 122.000
C3 C1 C4 115.999
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.778 C1 C3 H7 110.136
C1 C3 H8 110.154 C1 C4 H6 109.778
C1 C4 H9 110.136 C1 C4 H10 110.154
H5 C3 H7 109.794 H5 C3 H8 109.806
H6 C4 H9 109.794 H6 C4 H10 109.806
H7 C3 H8 107.135 H9 C4 H10 107.135

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