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

wB97X-D/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1076 -0.4617 -0.0405   1.0911 -0.5005 -0.0247
O2 1.8593 0.1361 -0.0824   1.8640 0.0704 -0.0546
O3 -0.9653 -0.6727 -0.0079   -0.9882 -0.6382 -0.0231
H4 2.4718 -0.1762 0.5810   2.4552 -0.2638 0.6173
C5 -1.3009 0.4783 0.0189   -1.2834 0.5239 0.0003
H6 -0.5591 1.2937 0.0453   -0.5137 1.3126 0.0387
H7 -2.3666 0.7671 0.0230   -2.3382 0.8502 -0.0111
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9613 2.0839 1.5261 2.5862 2.4222 3.6858
O2 0.9613 2.9391 0.9554 3.1803 2.6842 4.2741
O3 2.0839 2.9391 3.5224 1.1992 2.0086 2.0094
H4 1.5261 0.9554 3.5224 3.8701 3.4109 4.9611
C5 2.5862 3.1803 1.1992 3.8701 1.1027 1.1042
H6 2.4222 2.6842 2.0086 3.4109 1.1027 1.8828
H7 3.6858 4.2741 2.0094 4.9611 1.1042 1.8828
Maximum atom distance is 4.9611Å 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 105.537 H1 O3 C5 100.461
O2 H1 O3 147.290 O3 C5 H6 121.468
O3 C5 H7 121.415 H6 C5 H7 117.116

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