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Geometry for (Acetone) 1A1 C2V

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

PBEPBEultrafine/6-31G(2df,p)


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.1896   0.1896 -0.0001 0.0000
O2 0.0000 0.0000 1.4086   1.4086 -0.0008 0.0000
C3 0.0000 1.2913 -0.6178   -0.6178 0.0003 1.2913
C4 0.0000 -1.2913 -0.6178   -0.6178 0.0003 -1.2913
H5 -0.0000 2.1566 0.0580   0.0580 -0.0001 2.1566
H6 0.0000 -2.1566 0.0580   0.0580 -0.0000 -2.1566
H7 0.8842 1.3335 -1.2769   -1.2764 0.8849 1.3335
H8 -0.8837 1.3335 -1.2775   -1.2780 -0.8830 1.3335
H9 -0.8842 -1.3335 -1.2769   -1.2774 -0.8835 -1.3335
H10 0.8837 -1.3335 -1.2775   -1.2770 0.8845 -1.3335
Atom - Atom Distances (Å)
  C1 O2 C3 C4 H5 H6 H7 H8 H9 H10
C1 1.2190 1.5229 1.5229 2.1606 2.1606 2.1704 2.1706 2.1704 2.1706
O2 1.2190 2.4029 2.4029 2.5446 2.5446 3.1260 3.1264 3.1260 3.1264
C3 1.5229 2.4029 2.5827 1.0979 3.5136 1.1037 1.1036 2.8471 2.8471
C4 1.5229 2.4029 2.5827 3.5136 1.0979 2.8471 2.8471 1.1037 1.1036
H5 2.1606 2.5446 1.0979 3.5136 4.3133 1.8004 1.8006 3.8399 3.8400
H6 2.1606 2.5446 3.5136 1.0979 4.3133 3.8399 3.8400 1.8004 1.8006
H7 2.1704 3.1260 1.1037 2.8471 1.8004 3.8399 1.7679 3.2000 2.6670
H8 2.1706 3.1264 1.1036 2.8471 1.8006 3.8400 1.7679 2.6670 3.1995
H9 2.1704 3.1260 2.8471 1.1037 3.8399 1.8004 3.2000 2.6670 1.7679
H10 2.1706 3.1264 2.8471 1.1036 3.8400 1.8006 2.6670 3.1995 1.7679
Maximum atom distance is 4.3133Å 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 122.013 O2 C1 C4 122.013
C3 C1 C4 115.974
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C3 H5 109.997 C1 C3 H7 110.426
C1 C3 H8 110.443 C1 C4 H6 109.997
C1 C4 H9 110.426 C1 C4 H10 110.443
H5 C3 H7 109.727 H5 C3 H8 109.743
H6 C4 H9 109.727 H6 C4 H10 109.743
H7 C3 H8 106.442 H9 C4 H10 106.442

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