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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

HF_cp_opt/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.1643 -0.4231 -0.0000   -1.1525 0.4543 -0.0000
O2 -1.9000 0.1735 -0.0001   -1.9040 -0.1223 -0.0000
O3 0.9522 -0.6608 -0.0000   0.9696 0.6349 -0.0000
H4 -2.6868 -0.3449 0.0003   -2.6765 0.4171 0.0003
C5 1.3779 0.4505 0.0000   1.3652 -0.4874 0.0000
H6 0.7157 1.3161 0.0001   0.6800 -1.3349 0.0001
H7 2.4509 0.6467 -0.0000   2.4326 -0.7125 -0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9472 2.1298 1.5244 2.6881 2.5611 3.7702
O2 0.9472 2.9716 0.9422 3.2895 2.8543 4.3765
O3 2.1298 2.9716 3.6526 1.1900 1.9910 1.9889
H4 1.5244 0.9422 3.6526 4.1417 3.7862 5.2325
C5 2.6881 3.2895 1.1900 4.1417 1.0899 1.0908
H6 2.5611 2.8543 1.9910 3.7862 1.0899 1.8598
H7 3.7702 4.3765 1.9889 5.2325 1.0908 1.8598
Maximum atom distance is 5.2325Å 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 107.576 H1 O3 C5 104.554
O2 H1 O3 147.366 O3 C5 H6 121.623
O3 C5 H7 121.326 H6 C5 H7 117.052

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