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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

HF/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.0712 -0.9527 0.0000   -0.3950 1.3781 0.0000
C2 0.0000 0.1049 0.0000   0.0946 -0.0454 0.0000
C3 0.1864 1.4306 0.0000   1.3703 -0.4514 0.0000
O4 -1.2614 -0.4895 0.0000   -0.9874 -0.9250 0.0000
H5 2.0571 -0.5056 0.0000   0.4350 2.0732 0.0000
H6 0.9664 -1.5847 0.8762   -1.0100 1.5572 0.8762
H7 0.9664 -1.5847 -0.8762   -1.0100 1.5572 -0.8762
H8 1.1778 1.8406 0.0000   2.1691 0.2647 0.0000
H9 -0.6368 2.1251 0.0000   1.6399 -1.4941 0.0000
H10 -1.9859 0.1288 0.0000   -0.7438 -1.8458 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.5054 2.5423 2.3781 1.0826 1.0854 1.0854 2.7953 3.5200 3.2427
C2 1.5054 1.3387 1.3944 2.1458 2.1346 2.1346 2.0975 2.1182 1.9860
C3 2.5423 1.3387 2.4048 2.6922 3.2354 3.2354 1.0728 1.0770 2.5325
O4 2.3781 1.3944 2.4048 3.3185 2.6325 2.6325 3.3733 2.6883 0.9525
H5 1.0826 2.1458 2.6922 3.3185 1.7669 1.7669 2.5055 3.7653 4.0924
H6 1.0854 2.1346 3.2354 2.6325 1.7669 1.7524 3.5419 4.1353 3.5241
H7 1.0854 2.1346 3.2354 2.6325 1.7669 1.7524 3.5419 4.1353 3.5241
H8 2.7953 2.0975 1.0728 3.3733 2.5055 3.5419 3.5419 1.8367 3.5971
H9 3.5200 2.1182 1.0770 2.6883 3.7653 4.1353 4.1353 1.8367 2.4095
H10 3.2427 1.9860 2.5325 0.9525 4.0924 3.5241 3.5241 3.5971 2.4095
Maximum atom distance is 4.1353Å 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 126.631 C1 C2 O4 110.130
C3 C2 O4 123.240
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 110.966 C2 C1 H6 109.897
C2 C1 H7 109.897 C2 C3 H8 120.471
C2 C3 H9 122.150 C2 O4 H10 114.285
H5 C1 H6 109.178 H5 C1 H7 109.178
H6 C1 H7 107.656 H8 C3 H9 117.379

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