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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

MP2_cp_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.0574 -0.4441 -0.0000   -1.0372 0.4893 -0.0000
O2 -1.8024 0.1748 -0.0000   -1.8082 -0.0969 -0.0001
O3 0.9297 -0.6855 -0.0000   0.9584 0.6448 -0.0000
H4 -2.5851 -0.3817 0.0003   -2.5662 0.4928 0.0003
C5 1.2861 0.4783 0.0000   1.2642 -0.5333 0.0000
H6 0.5559 1.2979 0.0001   0.4995 -1.3206 0.0001
H7 2.3514 0.7444 -0.0000   2.3171 -0.8451 -0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9686 2.0017 1.5290 2.5184 2.3743 3.6100
O2 0.9686 2.8643 0.9604 3.1033 2.6121 4.1926
O3 2.0017 2.8643 3.5279 1.2171 2.0183 2.0164
H4 1.5290 0.9604 3.5279 3.9655 3.5619 5.0633
C5 2.5184 3.1033 1.2171 3.9655 1.0976 1.0980
H6 2.3743 2.6121 2.0183 3.5619 1.0976 1.8788
H7 3.6100 4.1926 2.0164 5.0633 1.0980 1.8788
Maximum atom distance is 5.0633Å 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
H1 O2 H4 104.874 H1 O3 C5 100.098
O2 H1 O3 147.208 O3 C5 H6 121.281
O3 C5 H7 121.051 H6 C5 H7 117.668

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