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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/6-31G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1797   0.0000 0.1797 0.0000
O2 0.0000 0.0000 1.4055   0.0000 1.4055 0.0000
C3 0.0000 1.2843 -0.6165   1.2843 -0.6165 0.0000
C4 0.0000 -1.2843 -0.6165   -1.2843 -0.6165 -0.0000
H5 -0.0005 2.1317 0.0605   2.1317 0.0605 -0.0005
H6 0.0005 -2.1317 0.0605   -2.1317 0.0605 0.0005
H7 0.8771 1.3270 -1.2609   1.3270 -1.2609 0.8772
H8 -0.8768 1.3266 -1.2615   1.3266 -1.2615 -0.8767
H9 -0.8771 -1.3270 -1.2609   -1.3270 -1.2609 -0.8772
H10 0.8768 -1.3266 -1.2615   -1.3266 -1.2615 0.8767
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2258 1.5110 1.5110 2.1351 2.1351 2.1461 2.1460 2.1461 2.1460
O2 1.2258 2.3954 2.3954 2.5206 2.5206 3.1048 3.1050 3.1048 3.1050
C3 1.5110 2.3954 2.5685 1.0847 3.4824 1.0892 1.0893 2.8290 2.8286
C4 1.5110 2.3954 2.5685 3.4824 1.0847 2.8290 2.8286 1.0892 1.0893
H5 2.1351 2.5206 1.0847 3.4824 4.2635 1.7787 1.7787 3.8049 3.8049
H6 2.1351 2.5206 3.4824 1.0847 4.2635 3.8049 3.8049 1.7787 1.7787
H7 2.1461 3.1048 1.0892 2.8290 1.7787 3.8049 1.7539 3.1815 2.6536
H8 2.1460 3.1050 1.0893 2.8286 1.7787 3.8049 1.7539 2.6536 3.1803
H9 2.1461 3.1048 2.8290 1.0892 3.8049 1.7787 3.1815 2.6536 1.7539
H10 2.1460 3.1050 2.8286 1.0893 3.8049 1.7787 2.6536 3.1803 1.7539
Maximum atom distance is 4.2635Å 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 121.797 O2 C1 C4 121.797
C3 C1 C4 116.406
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.583 C1 C3 H7 110.189
C1 C3 H8 110.183 C1 C4 H6 109.583
C1 C4 H9 110.189 C1 C4 H10 110.183
H5 C3 H7 109.812 H5 C3 H8 109.804
H6 C4 H9 109.812 H6 C4 H10 109.804
H7 C3 H8 107.240 H9 C4 H10 107.240

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