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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

CCSD=FULL/TZVP


Point group is C2
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.0000 0.3027   0.0000 0.3027 0.0000
C2 0.0000 1.3085 0.3593   1.2581 0.3593 -0.3598
C3 0.0000 -1.3085 0.3593   -1.2581 0.3593 0.3598
O4 0.7755 2.1508 -0.3928   2.2811 -0.3928 0.1542
O5 -0.7755 -2.1508 -0.3928   -2.2811 -0.3928 -0.1542
H6 -0.6491 1.8702 1.0181   1.6196 1.0181 -1.1383
H7 0.6491 -1.8702 1.0181   -1.6196 1.0181 1.1383
H8 1.3549 1.6099 -0.9397   1.9204 -0.9397 0.8600
H9 -1.3549 -1.6099 -0.9397   -1.9204 -0.9397 -0.8600
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9
C1 1.3097 1.3097 2.3897 2.3897 2.1049 2.1049 2.4436 2.4436
C2 1.3097 2.6170 1.3699 3.6240 1.0820 3.3105 1.9011 3.4700
C3 1.3097 2.6170 3.6240 1.3699 3.3105 1.0820 3.4700 1.9011
O4 2.3897 1.3699 3.6240 4.5726 2.0246 4.2632 0.9630 4.3567
O5 2.3897 3.6240 1.3699 4.5726 4.2632 2.0246 4.3567 0.9630
H6 2.1049 1.0820 3.3105 2.0246 4.2632 3.9593 2.8137 4.0549
H7 2.1049 3.3105 1.0820 4.2632 2.0246 3.9593 4.0549 2.8137
H8 2.4436 1.9011 3.4700 0.9630 4.3567 2.8137 4.0549 4.2084
H9 2.4436 3.4700 1.9011 4.3567 0.9630 4.0549 2.8137 4.2084
Maximum atom distance is 4.5726Å 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 126.195 C1 C3 O5 126.195
C2 C1 C3 175.044
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 123.020 C1 C3 H7 123.020
C2 O4 H8 107.888 C3 O5 H9 107.888
O4 C2 H6 110.776 O5 C3 H7 110.776

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