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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=FULL/6-311G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1857   0.1857 0.0000 0.0000
O2 0.0000 0.0000 1.3981   1.3981 0.0001 0.0000
C3 0.0000 1.2887 -0.6143   -0.6143 -0.0000 1.2887
C4 0.0000 -1.2887 -0.6143   -0.6143 -0.0000 -1.2887
H5 0.0671 2.1392 0.0606   0.0606 0.0671 2.1392
H6 -0.0671 -2.1392 0.0606   0.0606 -0.0671 -2.1392
H7 0.8355 1.3101 -1.3185   -1.3186 0.8354 1.3101
H8 -0.9165 1.3672 -1.2055   -1.2054 -0.9165 1.3672
H9 -0.8355 -1.3101 -1.3185   -1.3185 -0.8355 -1.3101
H10 0.9165 -1.3672 -1.2055   -1.2055 0.9164 -1.3672
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2124 1.5168 1.5168 2.1439 2.1439 2.1627 2.1551 2.1627 2.1551
O2 1.2124 2.3897 2.3897 2.5238 2.5238 3.1296 3.0802 3.1296 3.0802
C3 1.5168 2.3897 2.5774 1.0879 3.4944 1.0929 1.0934 2.8192 2.8711
C4 1.5168 2.3897 2.5774 3.4944 1.0879 2.8192 2.8711 1.0929 1.0934
H5 2.1439 2.5238 1.0879 3.4944 4.2806 1.7832 1.7794 3.8229 3.8235
H6 2.1439 2.5238 3.4944 1.0879 4.2806 3.8229 3.8235 1.7832 1.7794
H7 2.1627 3.1296 1.0929 2.8192 1.7832 3.8229 1.7565 3.1077 2.6809
H8 2.1551 3.0802 1.0934 2.8711 1.7794 3.8235 1.7565 2.6809 3.2918
H9 2.1627 3.1296 2.8192 1.0929 3.8229 1.7832 3.1077 2.6809 1.7565
H10 2.1551 3.0802 2.8711 1.0934 3.8235 1.7794 2.6809 3.2918 1.7565
Maximum atom distance is 4.2806Å 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 121.832 O2 C1 C4 121.832
C3 C1 C4 116.336
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.695 C1 C3 H7 110.886
C1 C3 H8 110.249 C1 C4 H6 109.695
C1 C4 H9 110.886 C1 C4 H10 110.249
H5 C3 H7 109.712 H5 C3 H8 109.330
H6 C4 H9 109.712 H6 C4 H10 109.330
H7 C3 H8 106.919 H9 C4 H10 106.919

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