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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/aug-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 0.1799   0.0000 0.1799 0.0000
O2 0.0000 0.0000 1.4099   0.0000 1.4099 0.0000
C3 0.0000 1.2902 -0.6169   1.2902 -0.6169 0.0000
C4 0.0000 -1.2902 -0.6169   -1.2902 -0.6169 0.0000
H5 -0.0021 2.1507 0.0624   2.1507 0.0624 -0.0021
H6 0.0021 -2.1507 0.0624   -2.1507 0.0624 0.0021
H7 0.8873 1.3283 -1.2686   1.3283 -1.2686 0.8873
H8 -0.8850 1.3265 -1.2718   1.3265 -1.2718 -0.8850
H9 -0.8873 -1.3283 -1.2686   -1.3283 -1.2686 -0.8873
H10 0.8850 -1.3265 -1.2718   -1.3265 -1.2718 0.8850
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2299 1.5164 1.5164 2.1539 2.1539 2.1564 2.1565 2.1564 2.1565
O2 1.2299 2.4026 2.4026 2.5379 2.5379 3.1187 3.1200 3.1187 3.1200
C3 1.5164 2.4026 2.5803 1.0964 3.5073 1.1016 1.1016 2.8405 2.8389
C4 1.5164 2.4026 2.5803 3.5073 1.0964 2.8405 2.8389 1.1016 1.1016
H5 2.1539 2.5379 1.0964 3.5073 4.3014 1.7998 1.7998 3.8286 3.8286
H6 2.1539 2.5379 3.5073 1.0964 4.3014 3.8286 3.8286 1.7998 1.7998
H7 2.1564 3.1187 1.1016 2.8405 1.7998 3.8286 1.7723 3.1948 2.6548
H8 2.1565 3.1200 1.1016 2.8389 1.7998 3.8286 1.7723 2.6548 3.1893
H9 2.1564 3.1187 2.8405 1.1016 3.8286 1.7998 3.1948 2.6548 1.7723
H10 2.1565 3.1200 2.8389 1.1016 3.8286 1.7998 2.6548 3.1893 1.7723
Maximum atom distance is 4.3014Å 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 121.701 O2 C1 C4 121.701
C3 C1 C4 116.598
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.010 C1 C3 H7 109.897
C1 C3 H8 109.906 C1 C4 H6 110.010
C1 C4 H9 109.897 C1 C4 H10 109.906
H5 C3 H7 109.937 H5 C3 H8 109.934
H6 C4 H9 109.937 H6 C4 H10 109.934
H7 C3 H8 107.112 H9 C4 H10 107.112

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