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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

PBE1PBE/6-311G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8698 -1.1149 0.0000   -0.4156 1.3516 0.0000
C2 0.0000 0.0956 0.0000   0.0784 -0.0548 0.0000
C3 0.4393 1.3548 0.0000   1.3621 -0.4160 0.0000
O4 -1.3134 -0.2538 0.0000   -0.9604 -0.9311 0.0000
H5 1.9249 -0.8423 0.0000   0.4123 2.0602 0.0000
H6 0.6574 -1.7275 0.8813   -1.0394 1.5285 0.8813
H7 0.6574 -1.7275 -0.8813   -1.0394 1.5285 -0.8813
H8 1.4995 1.5676 0.0000   2.1439 0.3311 0.0000
H9 -0.2432 2.1997 0.0000   1.6637 -1.4594 0.0000
H10 -1.8436 0.5476 0.0000   -0.6073 -1.8248 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 H5 H6 H7 H8 H9 H10
C1 1.4906 2.5069 2.3469 1.0898 1.0941 1.0941 2.7554 3.4965 3.1822
C2 1.4906 1.3336 1.3590 2.1412 2.1290 2.1290 2.1012 2.1182 1.8982
C3 2.5069 1.3336 2.3789 2.6522 3.2133 3.2133 1.0813 1.0861 2.4214
O4 2.3469 1.3590 2.3789 3.2913 2.6139 2.6139 3.3511 2.6768 0.9609
H5 1.0898 2.1412 2.6522 3.2913 1.7796 1.7796 2.4471 3.7355 4.0166
H6 1.0941 2.1290 3.2133 2.6139 1.7796 1.7626 3.5133 4.1245 3.4939
H7 1.0941 2.1290 3.2133 2.6139 1.7796 1.7626 3.5133 4.1245 3.4939
H8 2.7554 2.1012 1.0813 3.3511 2.4471 3.5133 3.5133 1.8538 3.4952
H9 3.4965 2.1182 1.0861 2.6768 3.7355 4.1245 4.1245 1.8538 2.3002
H10 3.1822 1.8982 2.4214 0.9609 4.0166 3.4939 3.4939 3.4952 2.3002
Maximum atom distance is 4.1245Å 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 125.069 C1 C2 O4 110.802
C3 C2 O4 124.129
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 111.210 C2 C1 H6 109.964
C2 C1 H7 109.964 C2 C3 H8 120.581
C2 C3 H9 121.841 C2 O4 H10 108.594
H5 C1 H6 109.150 H5 C1 H7 109.150
H6 C1 H7 107.313 H8 C3 H9 117.578

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