return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for H2OH2CO (water formaldehyde dimer) 1A C1

1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N

B3LYPultrafine_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 -1.0731 -0.3636 -0.0001
O2 -1.8669 0.1909 -0.0002
O3 0.8870 -0.6608 -0.0001
H4 -2.6090 -0.4174 0.0015
C5 1.3806 0.4364 0.0001
H6 0.7621 1.3489 0.0003
H7 2.4753 0.5730 -0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9683 1.9824 1.5369 2.5808 2.5101 3.6699
O2 0.9683 2.8825 0.9596 3.2567 2.8727 4.3590
O3 1.9824 2.8825 3.5044 1.2031 2.0136 2.0113
H4 1.5369 0.9596 3.5044 4.0799 3.8058 5.1799
C5 2.5808 3.2567 1.2031 4.0799 1.1024 1.1032
H6 2.5101 2.8727 2.0136 3.8058 1.1024 1.8807
H7 3.6699 4.3590 2.0113 5.1799 1.1032 1.8807
Maximum atom distance is 5.1799Å 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.