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Geometry for CH3COCH3 (Acetone) 1A1 C2V

1910171554
InChI=1S/C3H6O/c1-3(2)4/h1-2H3 INChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N

B2PLYP/3-21G


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1929   0.1929 -0.0000 0.0000
O2 0.0000 0.0000 1.4322   1.4322 -0.0000 0.0000
C3 0.0000 1.2840 -0.6321   -0.6320 0.0000 1.2840
C4 0.0000 -1.2840 -0.6321   -0.6320 0.0000 -1.2840
H5 0.0005 2.1440 0.0378   0.0378 0.0005 2.1440
H6 -0.0005 -2.1440 0.0378   0.0378 -0.0005 -2.1440
H7 0.8842 1.3163 -1.2769   -1.2769 0.8842 1.3163
H8 -0.8849 1.3167 -1.2759   -1.2759 -0.8849 1.3167
H9 -0.8842 -1.3163 -1.2769   -1.2769 -0.8842 -1.3163
H10 0.8849 -1.3167 -1.2759   -1.2759 0.8849 -1.3167
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2393 1.5261 1.5261 2.1496 2.1496 2.1621 2.1620 2.1621 2.1620
O2 1.2393 2.4309 2.4309 2.5576 2.5576 3.1390 3.1385 3.1390 3.1385
C3 1.5261 2.4309 2.5679 1.0901 3.4928 1.0948 1.0949 2.8211 2.8215
C4 1.5261 2.4309 2.5679 3.4928 1.0901 2.8211 2.8215 1.0948 1.0949
H5 2.1496 2.5576 1.0901 3.4928 4.2880 1.7873 1.7872 3.8058 3.8058
H6 2.1496 2.5576 3.4928 1.0901 4.2880 3.8058 3.8058 1.7873 1.7872
H7 2.1621 3.1390 1.0948 2.8211 1.7873 3.8058 1.7691 3.1713 2.6329
H8 2.1620 3.1385 1.0949 2.8215 1.7872 3.8058 1.7691 2.6329 3.1728
H9 2.1621 3.1390 2.8211 1.0948 3.8058 1.7873 3.1713 2.6329 1.7691
H10 2.1620 3.1385 2.8215 1.0949 3.8058 1.7872 2.6329 3.1728 1.7691
Maximum atom distance is 4.2880Å 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 122.721 O2 C1 C4 122.721
C3 C1 C4 114.558
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.367 C1 C3 H7 110.071
C1 C3 H8 110.062 C1 C4 H6 109.367
C1 C4 H9 110.071 C1 C4 H10 110.062
H5 C3 H7 109.771 H5 C3 H8 109.763
H6 C4 H9 109.771 H6 C4 H10 109.763
H7 C3 H8 107.788 H9 C4 H10 107.788

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