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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0227 -0.4967 -0.1322   1.0013 0.5386 -0.1322
O2 1.8018 0.1054 -0.0990   1.8046 -0.0306 -0.0990
O3 -0.9470 -0.6873 0.0031   -0.9746 0.6475 0.0032
H4 2.1301 -0.0184 0.8125   2.1276 0.1067 0.8125
C5 -1.2167 0.5048 0.0100   -1.1948 -0.5548 0.0101
H6 -0.4149 1.2797 -0.0071   -0.3615 -1.2958 -0.0071
H7 -2.2760 0.8620 0.0331   -2.2383 -0.9556 0.0332
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9851 1.9835 1.5322 2.4573 2.2886 3.5714
O2 0.9851 2.8626 0.9767 3.0468 2.5102 4.1494
O3 1.9835 2.8626 3.2513 1.2223 2.0377 2.0415
H4 1.5322 0.9767 3.2513 3.4813 2.9722 4.5603
C5 2.4573 3.0468 1.2223 3.4813 1.1152 1.1181
H6 2.2886 2.5102 2.0377 2.9722 1.1152 1.9078
H7 3.5714 4.1494 2.0415 4.5603 1.1181 1.9078
Maximum atom distance is 4.5603Å 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 102.702 H1 O3 C5 97.227
O2 H1 O3 147.326 O3 C5 H6 121.259
O3 C5 H7 121.385 H6 C5 H7 117.356

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