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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0726 -0.3694 -0.0058   -1.0856 -0.3285 -0.0219
O2 1.8640 0.1903 -0.0128   -1.8551 0.2608 -0.0369
O3 -0.8865 -0.6619 -0.0032   0.8608 -0.6950 0.0057
H4 2.6080 -0.4091 0.0872   -2.6225 -0.3104 0.0503
C5 -1.3784 0.4378 0.0048   1.3937 0.3852 0.0253
H6 -0.7577 1.3487 0.0174   0.8078 1.3189 0.0338
H7 -2.4728 0.5765 -0.0000   2.4926 0.4825 0.0358
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9693 1.9807 1.5387 2.5805 2.5104 3.6694
O2 0.9693 2.8794 0.9606 3.2518 2.8663 4.3539
O3 1.9807 2.8794 3.5047 1.2047 2.0148 2.0125
H4 1.5387 0.9606 3.5047 4.0761 3.7976 5.1762
C5 2.5805 3.2518 1.2047 4.0761 1.1023 1.1032
H6 2.5104 2.8663 2.0148 3.7976 1.1023 1.8809
H7 3.6694 4.3539 2.0125 5.1762 1.1032 1.8809
Maximum atom distance is 5.1762Å 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 105.744 H1 O3 C5 105.609
O2 H1 O3 153.220 O3 C5 H6 121.631
O3 C5 H7 121.324 H6 C5 H7 117.045

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