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Geometry for H2OH2CO (water formaldehyde dimer) 1A C1

1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N

B3LYP_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.0726 -0.3694 -0.0058
O2 1.8640 0.1903 -0.0128
O3 -0.8865 -0.6619 -0.0032
H4 2.6080 -0.4091 0.0872
C5 -1.3784 0.4378 0.0048
H6 -0.7577 1.3487 0.0174
H7 -2.4728 0.5765 -0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9693 1.9807 1.5387 2.5805 2.5104 3.6694
O2 0.9693 2.8794 0.9606 3.2518 2.8663 4.3539
O3 1.9807 2.8794 3.5047 1.2047 2.0148 2.0125
H4 1.5387 0.9606 3.5047 4.0761 3.7976 5.1762
C5 2.5805 3.2518 1.2047 4.0761 1.1023 1.1032
H6 2.5104 2.8663 2.0148 3.7976 1.1023 1.8809
H7 3.6694 4.3539 2.0125 5.1762 1.1032 1.8809
Maximum atom distance is 5.1762Å between atoms H4 and H7.
picture of water formaldehyde dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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