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


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0812 -0.3737 -0.0040   -1.0957 -0.3287 -0.0064
O2 1.8688 0.1891 -0.0075   -1.8594 0.2660 -0.0118
O3 -0.8948 -0.6623 -0.0019   0.8667 -0.6987 0.0002
H4 2.6165 -0.4095 0.0518   -2.6312 -0.3012 0.0459
C5 -1.3779 0.4394 0.0029   1.3949 0.3822 0.0059
H6 -0.7510 1.3461 0.0098   0.8059 1.3140 0.0113
H7 -2.4714 0.5865 0.0006   2.4935 0.4841 0.0061
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9680 1.9969 1.5367 2.5901 2.5129 3.6800
O2 0.9680 2.8918 0.9596 3.2564 2.8640 4.3584
O3 1.9969 2.8918 3.5207 1.2030 2.0136 2.0113
H4 1.5367 0.9596 3.5207 4.0839 3.7979 5.1847
C5 2.5901 3.2564 1.2030 4.0839 1.1024 1.1033
H6 2.5129 2.8640 2.0136 3.7979 1.1024 1.8806
H7 3.6800 4.3584 2.0113 5.1847 1.1033 1.8806
Maximum atom distance is 5.1847Å 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 105.724 H1 O3 C5 105.369
O2 H1 O3 152.764 O3 C5 H6 121.659
O3 C5 H7 121.345 H6 C5 H7 116.996

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