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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

PBEPBE_cp/aug-cc-pVTZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.0461 -0.3718 -0.0107
O2 1.8489 0.1900 -0.0267
O3 -0.8840 -0.6712 -0.0065
H4 2.5781 -0.4136 0.1803
C5 -1.3604 0.4460 0.0100
H6 -0.7176 1.3544 0.0371
H7 -2.4631 0.6043 -0.0012
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9799 1.9532 1.5444 2.5418 2.4684 3.6425
O2 0.9799 2.8654 0.9690 3.2197 2.8190 4.3319
O3 1.9532 2.8654 3.4766 1.2147 2.0328 2.0299
H4 1.5444 0.9690 3.4766 4.0348 3.7427 5.1461
C5 2.5418 3.2197 1.2147 4.0348 1.1131 1.1140
H6 2.4684 2.8190 2.0328 3.7427 1.1131 1.9002
H7 3.6425 4.3319 2.0299 5.1461 1.1140 1.9002
Maximum atom distance is 5.1461Å 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

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