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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

B3LYPultrafine_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0779 -0.3434 -0.0155   -1.0912 -0.2984 -0.0167
O2 1.8923 0.1916 -0.0164   -1.8827 0.2698 -0.0186
O3 -0.9099 -0.6700 -0.0046   0.8814 -0.7072 -0.0035
H4 2.5974 -0.4572 0.1189   -2.6142 -0.3492 0.1160
C5 -1.3840 0.4441 0.0067   1.4012 0.3864 0.0083
H6 -0.7512 1.3521 0.0224   0.8066 1.3198 0.0231
H7 -2.4791 0.6115 0.0020   2.5023 0.5082 0.0048
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9744 2.0145 1.5297 2.5849 2.4943 3.6830
O2 0.9744 2.9317 0.9677 3.2862 2.8873 4.3916
O3 2.0145 2.9317 3.5159 1.2109 2.0286 2.0260
H4 1.5297 0.9677 3.5159 4.0837 3.8074 5.1891
C5 2.5849 3.2862 1.2109 4.0837 1.1069 1.1078
H6 2.4943 2.8873 2.0286 3.8074 1.1069 1.8801
H7 3.6830 4.3916 2.0260 5.1891 1.1078 1.8801
Maximum atom distance is 5.1891Å 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 103.935 H1 O3 C5 103.721
O2 H1 O3 156.034 O3 C5 H6 122.077
O3 C5 H7 121.736 H6 C5 H7 116.187

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