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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

B3LYPultrafine_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 1.0747 -0.3662 0.0000   1.0892 0.3206 0.0000
O2 1.8676 0.1915 0.0001   1.8579 -0.2698 0.0001
O3 -0.8859 -0.6611 -0.0000   -0.8573 0.6978 -0.0000
H4 2.6125 -0.4151 0.0001   2.6276 0.3049 0.0001
C5 -1.3828 0.4363 -0.0000   -1.3999 -0.3778 -0.0001
H6 -0.7664 1.3503 -0.0000   -0.8226 -1.3169 -0.0000
H7 -2.4778 0.5701 -0.0001   -2.4996 -0.4654 -0.0001
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9693 1.9826 1.5386 2.5852 2.5172 3.6738
O2 0.9693 2.8825 0.9606 3.2596 2.8777 4.3619
O3 1.9826 2.8825 3.5070 1.2047 2.0149 2.0125
H4 1.5386 0.9606 3.5070 4.0850 3.8123 5.1847
C5 2.5852 3.2596 1.2047 4.0850 1.1024 1.1032
H6 2.5172 2.8777 2.0149 3.8123 1.1024 1.8808
H7 3.6738 4.3619 2.0125 5.1847 1.1032 1.8808
Maximum atom distance is 5.1847Å 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 105.726 H1 O3 C5 105.805
O2 H1 O3 153.437 O3 C5 H6 121.646
O3 C5 H7 121.324 H6 C5 H7 117.030

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