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Geometry for CH3COCH3 (Acetone) 1A C2

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

B3LYP/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1844   0.1730 -0.0639 0.0000
O2 0.0000 0.0000 1.3953   1.3089 -0.4835 0.0000
C3 0.0000 1.2892 -0.6124   -1.0211 -0.9971 0.0000
C4 0.0000 -1.2892 -0.6124   -0.1278 1.4215 -0.0000
H5 0.1360 2.1392 0.0529   -0.6916 -2.0250 0.1360
H6 -0.1360 -2.1392 0.0529   0.7909 1.9884 -0.1360
H7 0.7861 1.2789 -1.3717   -1.7299 -0.7244 0.7861
H8 -0.9518 1.3945 -1.1416   -1.5541 -0.9125 -0.9518
H9 -0.7861 -1.2789 -1.3717   -0.8436 1.6750 -0.7861
H10 0.9518 -1.3945 -1.1416   -0.5877 1.7037 0.9518
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2109 1.5155 1.5155 2.1476 2.1476 2.1622 2.1469 2.1622 2.1469
O2 1.2109 2.3859 2.3859 2.5292 2.5292 3.1480 3.0474 3.1480 3.0474
C3 1.5155 2.3859 2.5783 1.0880 3.4950 1.0930 1.0941 2.7910 2.8962
C4 1.5155 2.3859 2.5783 3.4950 1.0880 2.7910 2.8962 1.0930 1.0941
H5 2.1476 2.5292 1.0880 3.4950 4.2871 1.7867 1.7790 3.8162 3.8183
H6 2.1476 2.5292 3.4950 1.0880 4.2871 3.8162 3.8183 1.7867 1.7790
H7 2.1622 3.1480 1.0930 2.7910 1.7867 3.8162 1.7568 3.0024 2.6884
H8 2.1469 3.0474 1.0941 2.8962 1.7790 3.8183 1.7568 2.6884 3.3767
H9 2.1622 3.1480 2.7910 1.0930 3.8162 1.7867 3.0024 2.6884 1.7568
H10 2.1469 3.0474 2.8962 1.0941 3.8183 1.7790 2.6884 3.3767 1.7568
Maximum atom distance is 4.2871Å 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 121.720 O2 C1 C4 121.720
C3 C1 C4 116.560
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 110.066 C1 C3 H7 110.935
C1 C3 H8 109.648 C1 C4 H6 110.066
C1 C4 H9 110.935 C1 C4 H10 109.648
H5 C3 H7 110.014 H5 C3 H8 109.227
H6 C4 H9 110.014 H6 C4 H10 109.227
H7 C3 H8 106.885 H9 C4 H10 106.885

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