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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

MP3/6-31G*


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3258   0.3132 0.0898 0.0000
C2 0.0000 1.3134 0.3626   0.3486 0.0999 1.3134
C3 0.0000 -1.3134 0.3626   0.3486 0.0999 -1.3134
O4 0.7814 2.1435 -0.4023   -0.6020 0.6403 2.1435
O5 -0.7814 -2.1435 -0.4023   -0.1714 -0.8620 -2.1435
H6 -0.6452 1.8930 1.0165   1.1549 -0.3402 1.8930
H7 0.6452 -1.8930 1.0165   0.7994 0.9002 -1.8930
H8 1.3571 1.5879 -0.9517   -1.2887 1.0424 1.5879
H9 -1.3571 -1.5879 -0.9517   -0.5409 -1.5668 -1.5879
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.3139 1.3139 2.3949 2.3949 2.1158 2.1158 2.4485 2.4485
C2 1.3139 2.6268 1.3729 3.6257 1.0861 3.3353 1.9090 3.4622
C3 1.3139 2.6268 3.6257 1.3729 3.3353 1.0861 3.4622 1.9090
O4 2.3949 1.3729 3.6257 4.5630 2.0275 4.2807 0.9706 4.3357
O5 2.3949 3.6257 1.3729 4.5630 4.2807 2.0275 4.3357 0.9706
H6 2.1158 1.0861 3.3353 2.0275 4.2807 3.9998 2.8241 4.0616
H7 2.1158 3.3353 1.0861 4.2807 2.0275 3.9998 4.0616 2.8241
H8 2.4485 1.9090 3.4622 0.9706 4.3357 2.8241 4.0616 4.1776
H9 2.4485 3.4622 1.9090 4.3357 0.9706 4.0616 2.8241 4.1776
Maximum atom distance is 4.5630Å 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 126.073 C1 C3 O5 126.073
C2 C1 C3 176.789
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 123.386 C1 C3 H7 123.386
C2 O4 H8 107.868 C3 O5 H9 107.868
O4 C2 H6 110.539 O5 C3 H7 110.539

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