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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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.0450 -0.4146 -0.0001   1.0274 -0.4563 0.0134
O2 -1.8214 0.1873 -0.0002   1.8271 0.1140 0.0350
O3 0.8928 -0.6819 -0.0000   -0.9192 -0.6455 -0.0249
H4 -2.6022 -0.3906 0.0012   2.5840 -0.4948 0.0430
C5 1.3319 0.4602 0.0001   -1.3122 0.5134 -0.0180
H6 0.6537 1.3453 0.0003   -0.5994 1.3704 0.0059
H7 2.4307 0.6555 -0.0001   -2.4022 0.7526 -0.0355
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9824 1.9561 1.5574 2.5328 2.4460 3.6367
O2 0.9824 2.8500 0.9714 3.1651 2.7326 4.2778
O3 1.9561 2.8500 3.5071 1.2237 2.0413 2.0381
H4 1.5574 0.9714 3.5071 4.0250 3.6897 5.1405
C5 2.5328 3.1651 1.2237 4.0250 1.1150 1.1160
H6 2.4460 2.7326 2.0413 3.6897 1.1150 1.9062
H7 3.6367 4.2778 2.0381 5.1405 1.1160 1.9062
Maximum atom distance is 5.1405Å 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 105.708 H1 O3 C5 103.175
O2 H1 O3 150.069 O3 C5 H6 121.509
O3 C5 H7 121.105 H6 C5 H7 117.386

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