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

QCISD/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0903 -0.5068 -0.1555   -1.1079 -0.4628 -0.1678
O2 1.8385 0.1058 -0.0941   -1.8317 0.1789 -0.1136
O3 -0.9734 -0.6848 0.0022   0.9453 -0.7230 0.0117
H4 2.1324 -0.0268 0.8158   -2.1404 0.0573 0.7928
C5 -1.2362 0.5039 0.0086   1.2551 0.4543 0.0225
H6 -0.4352 1.2756 -0.0277   0.4859 1.2573 -0.0213
H7 -2.2908 0.8671 0.0510   2.3228 0.7753 0.0767
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9689 2.0774 1.5031 2.5419 2.3496 3.6554
O2 0.9689 2.9225 0.9653 3.1021 2.5579 4.2014
O3 2.0774 2.9225 3.2773 1.2174 2.0332 2.0363
H4 1.5031 0.9653 3.2773 3.5044 3.0001 4.5769
C5 2.5419 3.1021 1.2174 3.5044 1.1129 1.1162
H6 2.3496 2.5579 2.0332 3.0001 1.1129 1.9016
H7 3.6554 4.2014 2.0363 4.5769 1.1162 1.9016
Maximum atom distance is 4.5769Å 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 102.001 H1 O3 C5 97.537
O2 H1 O3 144.735 O3 C5 H6 121.438
O3 C5 H7 121.462 H6 C5 H7 117.100

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