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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)/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0686 -0.4845 -0.0738   1.0508 -0.5242 -0.0573
O2 1.8347 0.1186 -0.0961   1.8391 0.0498 -0.0681
O3 -0.9706 -0.6887 -0.0028   -0.9956 -0.6519 -0.0173
H4 2.3306 -0.0987 0.7097   2.3142 -0.1851 0.7452
C5 -1.2550 0.5034 0.0172   -1.2354 0.5500 -0.0021
H6 -0.4737 1.2818 0.0334   -0.4258 1.2987 0.0258
H7 -2.3080 0.8416 0.0180   -2.2749 0.9274 -0.0175
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
H1 O2 H4 104.117 H1 O3 C5 97.726
O2 H1 O3 147.513 O3 C5 H6 121.486
O3 C5 H7 121.220 H6 C5 H7 117.294

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