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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

CCSD=FULL/cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8598 -1.1371 0.0000   -0.5450 1.3173 0.0000
C2 0.0000 0.0966 0.0000   0.0833 -0.0489 0.0000
C3 0.4643 1.3619 0.0000   1.4095 -0.2894 0.0000
O4 -1.3293 -0.2392 0.0000   -0.8795 -1.0250 0.0000
H5 1.9284 -0.8755 0.0000   0.2217 2.1062 0.0000
H6 0.6364 -1.7510 0.8897   -1.1875 1.4355 0.8897
H7 0.6364 -1.7510 -0.8897   -1.1875 1.4355 -0.8897
H8 1.5385 1.5563 0.0000   2.1212 0.5384 0.0000
H9 -0.2135 2.2230 0.0000   1.8087 -1.3099 0.0000
H10 -1.8366 0.5835 0.0000   -0.4270 -1.8792 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5037 2.5301 2.3661 1.1001 1.1038 1.1038 2.7776 3.5274 3.1986
C2 1.5037 1.3478 1.3710 2.1596 2.1471 2.1471 2.1209 2.1372 1.9001
C3 2.5301 1.3478 2.4042 2.6739 3.2421 3.2421 1.0917 1.0958 2.4290
O4 2.3661 1.3710 2.4042 3.3192 2.6345 2.6345 3.3835 2.7033 0.9666
H5 1.1001 2.1596 2.6739 3.3192 1.7965 1.7965 2.4629 3.7668 4.0378
H6 1.1038 2.1471 3.2421 2.6345 1.7965 1.7795 3.5417 4.1601 3.5152
H7 1.1038 2.1471 3.2421 2.6345 1.7965 1.7795 3.5417 4.1601 3.5152
H8 2.7776 2.1209 1.0917 3.3835 2.4629 3.5417 3.5417 1.8746 3.5125
H9 3.5274 2.1372 1.0958 2.7033 3.7668 4.1601 4.1601 1.8746 2.3071
H10 3.1986 1.9001 2.4290 0.9666 4.0378 3.5152 3.5152 3.5125 2.3071
Maximum atom distance is 4.1601Å 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 124.975 C1 C2 O4 110.700
C3 C2 O4 124.325
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 111.124 C2 C1 H6 109.907
C2 C1 H7 109.907 C2 C3 H8 120.408
C2 C3 H9 121.648 C2 O4 H10 107.484
H5 C1 H6 109.201 H5 C1 H7 109.201
H6 C1 H7 107.420 H8 C3 H9 117.945

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