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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1163 -0.4523 -0.0000   1.1023 0.4852 -0.0000
O2 1.8546 0.1747 -0.0000   1.8590 -0.1195 -0.0000
O3 -0.9524 -0.6886 -0.0000   -0.9724 0.6600 -0.0000
H4 2.6568 -0.3566 0.0001   2.6451 0.4354 0.0001
C5 -1.3297 0.4800 0.0000   -1.3149 -0.5193 0.0000
H6 -0.6152 1.3110 0.0000   -0.5760 -1.3287 0.0000
H7 -2.3976 0.7297 -0.0000   -2.3748 -0.8006 0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9686 2.0821 1.5435 2.6176 2.4713 3.7073
O2 0.9686 2.9368 0.9622 3.1990 2.7187 4.2883
O3 2.0821 2.9368 3.6245 1.2280 2.0279 2.0249
H4 1.5435 0.9622 3.6245 4.0734 3.6725 5.1698
C5 2.6176 3.1990 1.2280 4.0734 1.0960 1.0967
H6 2.4713 2.7187 2.0279 3.6725 1.0960 1.8747
H7 3.7073 4.2883 2.0249 5.1698 1.0967 1.8747
Maximum atom distance is 5.1698Å 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 106.149 H1 O3 C5 101.378
O2 H1 O3 146.183 O3 C5 H6 121.417
O3 C5 H7 121.059 H6 C5 H7 117.525

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