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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

CCSD(T)_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.0686 -0.4845 -0.0738
O2 1.8347 0.1186 -0.0961
O3 -0.9706 -0.6887 -0.0028
H4 2.3306 -0.0987 0.7097
C5 -1.2550 0.5034 0.0172
H6 -0.4737 1.2818 0.0334
H7 -2.3080 0.8416 0.0180
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9752 2.0507 1.5346 2.5266 2.3474 3.6289
O2 0.9752 2.9207 0.9707 3.1156 2.5881 4.2068
O3 2.0507 2.9207 3.4284 1.2257 2.0325 2.0324
H4 1.5346 0.9707 3.4284 3.7011 3.1979 4.7832
C5 2.5266 3.1156 1.2257 3.7011 1.1031 1.1060
H6 2.3474 2.5881 2.0325 3.1979 1.1031 1.8865
H7 3.6289 4.2068 2.0324 4.7832 1.1060 1.8865
Maximum atom distance is 4.7832Å 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.