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Geometry for HOCHCCHOH (allenediol) 1A C2

1910171554
InChI=1S/C3H4O2/c4-2-1-3-5/h2-5H/t1-/m0/s1 INChIKey=AGRXSXQEULWPJL-SFOWXEAESA-N

CCD/6-311G**


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3223   0.3097 0.0891 0.0000
C2 0.0000 1.3147 0.3574   0.3434 0.0988 1.3147
C3 0.0000 -1.3147 0.3574   0.3434 0.0988 -1.3147
O4 0.7770 2.1466 -0.3987   -0.5979 0.6365 2.1466
O5 -0.7770 -2.1466 -0.3987   -0.1684 -0.8569 -2.1466
H6 -0.6508 1.8838 1.0156   1.1559 -0.3447 1.8838
H7 0.6508 -1.8838 1.0156   0.7961 0.9062 -1.8838
H8 1.3450 1.5922 -0.9371   -1.2723 1.0335 1.5922
H9 -1.3450 -1.5922 -0.9371   -0.5288 -1.5516 -1.5922
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.3152 1.3152 2.3940 2.3940 2.1102 2.1102 2.4351 2.4351
C2 1.3152 2.6295 1.3665 3.6272 1.0866 3.3298 1.8872 3.4547
C3 1.3152 2.6295 3.6272 1.3665 3.3298 1.0866 3.4547 1.8872
O4 2.3940 1.3665 3.6272 4.5658 2.0268 4.2732 0.9591 4.3326
O5 2.3940 3.6272 1.3665 4.5658 4.2732 2.0268 4.3326 0.9591
H6 2.1102 1.0866 3.3298 2.0268 4.2732 3.9862 2.8073 4.0469
H7 2.1102 3.3298 1.0866 4.2732 2.0268 3.9862 4.0469 2.8073
H8 2.4351 1.8872 3.4547 0.9591 4.3326 2.8073 4.0469 4.1684
H9 2.4351 3.4547 1.8872 4.3326 0.9591 4.0469 2.8073 4.1684
Maximum atom distance is 4.5658Å between atoms O4 and O5.
picture of allenediol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 126.424 C1 C3 O5 126.424
C2 C1 C3 176.940
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 122.665 C1 C3 H7 122.665
C2 O4 H8 107.182 C3 O5 H9 107.182
O4 C2 H6 110.910 O5 C3 H7 110.910

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