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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

B97D3/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0922 -0.3925 -0.0738   -1.1037 -0.3540 -0.0949
O2 1.8893 0.1654 -0.0687   -1.8813 0.2308 -0.0947
O3 -0.9189 -0.6704 -0.0126   0.8956 -0.7013 -0.0074
H4 2.5025 -0.2926 0.5185   -2.5186 -0.2130 0.4775
C5 -1.3654 0.4557 0.0216   1.3797 0.4084 0.0476
H6 -0.7040 1.3466 0.0535   0.7486 1.3210 0.0808
H7 -2.4611 0.6441 0.0228   2.4810 0.5592 0.0675
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9729 2.0311 1.5328 2.6017 2.5034 3.7027
O2 0.9729 2.9304 0.9647 3.2689 2.8522 4.3776
O3 2.0311 2.9304 3.4829 1.2119 2.0295 2.0268
H4 1.5328 0.9647 3.4829 3.9709 3.6311 5.0755
C5 2.6017 3.2689 1.2119 3.9709 1.1100 1.1118
H6 2.5034 2.8522 2.0295 3.6311 1.1100 1.8926
H7 3.7027 4.3776 2.0268 5.0755 1.1118 1.8926
Maximum atom distance is 5.0755Å 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 104.577 H1 O3 C5 103.803
O2 H1 O3 152.804 O3 C5 H6 121.802
O3 C5 H7 121.378 H6 C5 H7 116.820

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