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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/aug-cc-pVQZ


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1820   0.0000 0.1820 0.0000
O2 0.0000 0.0000 1.3985   0.0000 1.3985 0.0000
C3 0.0000 1.2798 -0.6129   1.2798 -0.6129 0.0000
C4 0.0000 -1.2798 -0.6129   -1.2798 -0.6129 0.0000
H5 0.0008 2.1332 0.0560   2.1332 0.0560 0.0008
H6 -0.0008 -2.1332 0.0560   -2.1332 0.0560 -0.0008
H7 0.8755 1.3138 -1.2600   1.3138 -1.2600 0.8755
H8 -0.8763 1.3145 -1.2588   1.3145 -1.2588 -0.8763
H9 -0.8755 -1.3138 -1.2600   -1.3138 -1.2600 -0.8755
H10 0.8763 -1.3145 -1.2588   -1.3145 -1.2588 0.8763
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2165 1.5066 1.5066 2.1370 2.1370 2.1382 2.1382 2.1382 2.1382
O2 1.2165 2.3841 2.3841 2.5205 2.5205 3.0920 3.0915 3.0920 3.0915
C3 1.5066 2.3841 2.5597 1.0843 3.4780 1.0892 1.0892 2.8129 2.8135
C4 1.5066 2.3841 2.5597 3.4780 1.0843 2.8129 2.8135 1.0892 1.0892
H5 2.1370 2.5205 1.0843 3.4780 4.2665 1.7800 1.7800 3.7923 3.7924
H6 2.1370 2.5205 3.4780 1.0843 4.2665 3.7923 3.7924 1.7800 1.7800
H7 2.1382 3.0920 1.0892 2.8129 1.7800 3.7923 1.7519 3.1576 2.6283
H8 2.1382 3.0915 1.0892 2.8135 1.7800 3.7924 1.7519 2.6283 3.1597
H9 2.1382 3.0920 2.8129 1.0892 3.7923 1.7800 3.1576 2.6283 1.7519
H10 2.1382 3.0915 2.8135 1.0892 3.7924 1.7800 2.6283 3.1597 1.7519
Maximum atom distance is 4.2665Å 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 121.844 O2 C1 C4 121.844
C3 C1 C4 116.312
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.067 C1 C3 H7 109.871
C1 C3 H8 109.873 C1 C4 H6 110.067
C1 C4 H9 109.871 C1 C4 H10 109.873
H5 C3 H7 109.958 H5 C3 H8 109.961
H6 C4 H9 109.958 H6 C4 H10 109.961
H7 C3 H8 107.063 H9 C4 H10 107.063

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