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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

MP2_cp_opt/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.2276 -0.0694 -0.0009   -1.2235 0.1221 -0.0009
O2 -2.1767 0.2140 -0.0000   -2.1838 -0.1203 -0.0000
O3 0.8165 -0.5348 -0.0000   0.8387 0.4993 -0.0000
H4 -2.6979 -0.6254 0.0008   -2.6685 0.7407 0.0007
C5 1.7413 0.3082 0.0000   1.7265 -0.3827 0.0000
H6 1.5578 1.3908 0.0002   1.4966 -1.4564 0.0002
H7 2.8012 0.0218 0.0003   2.7977 -0.1421 0.0003
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9905 2.0964 1.5719 2.9928 3.1449 4.0299
O2 0.9905 3.0854 0.9880 3.9191 3.9154 4.9816
O3 2.0964 3.0854 3.5155 1.2514 2.0634 2.0613
H4 1.5719 0.9880 3.5155 4.5363 4.7091 5.5370
C5 2.9928 3.9191 1.2514 4.5363 1.0981 1.0979
H6 3.1449 3.9154 2.0634 4.7091 1.0981 1.8494
H7 4.0299 4.9816 2.0613 5.5370 1.0979 1.8494
Maximum atom distance is 5.5370Å 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 105.210 H1 O3 C5 124.823
O2 H1 O3 176.197 O3 C5 H6 122.727
O3 C5 H7 122.533 H6 C5 H7 114.740

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