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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

B3LYP/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 0.3192   0.0000 0.3192 0.0000
C2 0.0000 1.3085 0.3559   1.2583 0.3559 -0.3590
C3 0.0000 -1.3085 0.3559   -1.2583 0.3559 0.3590
O4 0.7745 2.1511 -0.3944   2.2810 -0.3944 0.1545
O5 -0.7745 -2.1511 -0.3944   -2.2810 -0.3944 -0.1545
H6 -0.6476 1.8828 1.0121   1.6328 1.0121 -1.1393
H7 0.6476 -1.8828 1.0121   -1.6328 1.0121 1.1393
H8 1.3505 1.6114 -0.9502   1.9201 -0.9502 0.8566
H9 -1.3505 -1.6114 -0.9502   -1.9201 -0.9502 -0.8566
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.3090 1.3090 2.3950 2.3950 2.1081 2.1081 2.4560 2.4560
C2 1.3090 2.6170 1.3684 3.6237 1.0861 3.3218 1.9030 3.4721
C3 1.3090 2.6170 3.6237 1.3684 3.3218 1.0861 3.4721 1.9030
O4 2.3950 1.3684 3.6237 4.5725 2.0180 4.2739 0.9654 4.3567
O5 2.3950 3.6237 1.3684 4.5725 4.2739 2.0180 4.3567 0.9654
H6 2.1081 1.0861 3.3218 2.0180 4.2739 3.9821 2.8136 4.0686
H7 2.1081 3.3218 1.0861 4.2739 2.0180 3.9821 4.0686 2.8136
H8 2.4560 1.9030 3.4721 0.9654 4.3567 2.8136 4.0686 4.2050
H9 2.4560 3.4721 1.9030 4.3567 0.9654 4.0686 2.8136 4.2050
Maximum atom distance is 4.5725Å 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 126.879 C1 C3 O5 126.879
C2 C1 C3 176.789
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 123.055 C1 C3 H7 123.055
C2 O4 H8 108.007 C3 O5 H9 108.007
O4 C2 H6 110.066 O5 C3 H7 110.066

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