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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

B3LYP_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.0736 -0.3652 -0.0071
O2 1.8669 0.1900 -0.0130
O3 -0.8878 -0.6609 -0.0034
H4 2.6067 -0.4124 0.0904
C5 -1.3798 0.4369 0.0050
H6 -0.7599 1.3484 0.0169
H7 -2.4743 0.5753 0.0012
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9683 1.9836 1.5369 2.5813 2.5098 3.6705
O2 0.9683 2.8832 0.9596 3.2562 2.8711 4.3584
O3 1.9836 2.8832 3.5047 1.2031 2.0135 2.0113
H4 1.5369 0.9596 3.5047 4.0769 3.8000 5.1769
C5 2.5813 3.2562 1.2031 4.0769 1.1024 1.1032
H6 2.5098 2.8711 2.0135 3.8000 1.1024 1.8808
H7 3.6705 4.3584 2.0113 5.1769 1.1032 1.8808
Maximum atom distance is 5.1769Å 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

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