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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/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.0450 -0.4817 -0.1337
O2 1.8143 0.1158 -0.0950
O3 -0.9428 -0.6812 -0.0001
H4 2.2016 -0.0653 0.7740
C5 -1.2414 0.4942 0.0134
H6 -0.4705 1.2848 0.0024
H7 -2.2994 0.8204 0.0375
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9749 2.0022 1.5281 2.4903 2.3315 3.5929
O2 0.9749 2.8715 0.9685 3.0809 2.5683 4.1756
O3 2.0022 2.8715 3.2964 1.2128 2.0220 2.0240
H4 1.5281 0.9685 3.2964 3.5702 3.0917 4.6460
C5 2.4903 3.0809 1.2128 3.5702 1.1043 1.1074
H6 2.3315 2.5683 2.0220 3.0917 1.1043 1.8872
H7 3.5929 4.1756 2.0240 4.6460 1.1074 1.8872
Maximum atom distance is 4.6460Å 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.