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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

TPSSh/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1104 -0.4512 -0.1317   -1.1251 -0.4082 -0.1463
O2 1.8794 0.1421 -0.0795   -1.8715 0.2139 -0.1023
O3 -0.9660 -0.6802 -0.0086   0.9393 -0.7166 0.0018
H4 2.4122 -0.2122 0.6468   -2.4263 -0.1208 0.6167
C5 -1.3115 0.4815 0.0207   1.3286 0.4310 0.0378
H6 -0.5790 1.3097 0.0198   0.6284 1.2865 0.0297
H7 -2.3818 0.7694 0.0462   2.4087 0.6778 0.0771
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9727 2.0926 1.5355 2.5998 2.4450 3.7036
O2 0.9727 2.9627 0.9679 3.2105 2.7234 4.3090
O3 2.0926 2.9627 3.4728 1.2123 2.0273 2.0270
H4 1.5355 0.9679 3.4728 3.8391 3.4141 4.9301
C5 2.5998 3.2105 1.2123 3.8391 1.1056 1.1086
H6 2.4450 2.7234 2.0273 3.4141 1.1056 1.8821
H7 3.7036 4.3090 2.0270 4.9301 1.1086 1.8821
Maximum atom distance is 4.9301Å 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 104.605 H1 O3 C5 100.335
O2 H1 O3 148.002 O3 C5 H6 121.931
O3 C5 H7 121.642 H6 C5 H7 116.426

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