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Geometry for C3H6O (Acetone enol) 1A' CS

1910171554
InChI=1S/C3H6O/c1-3(2)4/h4H,1H2,2H3 INChIKey=NARVIWMVBMUEOG-UHFFFAOYSA-N

MP2/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8674 -1.1763 0.0000   -1.4610 0.0385 0.0000
C2 0.0000 0.1001 0.0000   0.0821 0.0573 0.0000
C3 0.4995 1.3608 0.0000   0.8303 1.1882 0.0000
O4 -1.3807 -0.2124 0.0000   0.6156 -1.2539 0.0000
H5 1.9372 -0.9105 0.0000   -1.8550 1.0681 0.0000
H6 0.6528 -1.7900 0.8931   -1.8416 -0.4886 0.8931
H7 0.6528 -1.7900 -0.8931   -1.8416 -0.4886 -0.8931
H8 1.5787 1.5401 0.0000   0.3601 2.1759 0.0000
H9 -0.1618 2.2359 0.0000   1.9265 1.1464 0.0000
H10 -1.8160 0.7059 0.0000   1.6178 -1.0857 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5433 2.5637 2.4460 1.1024 1.1047 1.1047 2.8080 3.5641 3.2777
C2 1.5433 1.3560 1.4156 2.1850 2.1901 2.1901 2.1368 2.1420 1.9144
C3 2.5637 1.3560 2.4515 2.6880 3.2785 3.2785 1.0939 1.0969 2.4064
O4 2.4460 1.4156 2.4515 3.3905 2.7242 2.7242 3.4393 2.7349 1.0162
H5 1.1024 2.1850 2.6880 3.3905 1.7947 1.7947 2.4767 3.7823 4.0865
H6 1.1047 2.1901 3.2785 2.7242 1.7947 1.7863 3.5700 4.2035 3.6224
H7 1.1047 2.1901 3.2785 2.7242 1.7947 1.7863 3.5700 4.2035 3.6224
H8 2.8080 2.1368 1.0939 3.4393 2.4767 3.5700 3.5700 1.8744 3.4957
H9 3.5641 2.1420 1.0969 2.7349 3.7823 4.2035 4.2035 1.8744 2.2534
H10 3.2777 1.9144 2.4064 1.0162 4.0865 3.6224 3.6224 3.4957 2.2534
Maximum atom distance is 4.2035Å between atoms H6 and H9.
picture of Acetone enol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 124.187 C1 C2 O4 111.444
C3 C2 O4 124.369
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.241 C2 C1 H6 110.504
C2 C1 H7 110.504 C2 C3 H8 121.050
C2 C3 H9 121.306 C2 O4 H10 102.615
H5 C1 H6 108.815 H5 C1 H7 108.815
H6 C1 H7 107.900 H8 C3 H9 117.644

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