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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

PBEPBE_cp_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0486 -0.3705 -0.0115   -1.0636 -0.3249 -0.0139
O2 1.8523 0.1897 -0.0289   -1.8424 0.2695 -0.0332
O3 -0.8844 -0.6706 -0.0069   0.8547 -0.7081 -0.0050
H4 2.5783 -0.4117 0.1951   -2.5941 -0.3001 0.1891
C5 -1.3635 0.4454 0.0108   1.3814 0.3862 0.0139
H6 -0.7230 1.3554 0.0409   0.7807 1.3229 0.0426
H7 -2.4665 0.6012 -0.0024   2.4901 0.4942 0.0033
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9799 1.9562 1.5442 2.5464 2.4738 3.6469
O2 0.9799 2.8689 0.9690 3.2262 2.8277 4.3385
O3 1.9562 2.8689 3.4783 1.2146 2.0330 2.0299
H4 1.5442 0.9690 3.4783 4.0381 3.7477 5.1492
C5 2.5464 3.2262 1.2146 4.0381 1.1132 1.1140
H6 2.4738 2.8277 2.0330 3.7477 1.1132 1.9001
H7 3.6469 4.3385 2.0299 5.1492 1.1140 1.9001
Maximum atom distance is 5.1492Å 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 104.809 H1 O3 C5 104.406
O2 H1 O3 153.938 O3 C5 H6 121.637
O3 C5 H7 121.254 H6 C5 H7 117.109

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