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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0461 -0.3718 -0.0107   -1.0614 -0.3257 -0.0129
O2 1.8489 0.1900 -0.0267   -1.8387 0.2707 -0.0305
O3 -0.8840 -0.6712 -0.0065   0.8538 -0.7092 -0.0048
H4 2.5781 -0.4136 0.1803   -2.5941 -0.3004 0.1750
C5 -1.3604 0.4460 0.0100   1.3786 0.3861 0.0128
H6 -0.7176 1.3544 0.0371   0.7761 1.3217 0.0387
H7 -2.4631 0.6043 -0.0012   2.4872 0.4960 0.0039
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
H1 O2 H4 104.825 H1 O3 C5 104.282
O2 H1 O3 153.819 O3 C5 H6 121.625
O3 C5 H7 121.254 H6 C5 H7 117.120

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