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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/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.0464 -0.3720 -0.0156   1.0614 0.3267 -0.0156
O2 1.8491 0.1874 -0.0328   1.8393 -0.2666 -0.0328
O3 -0.8871 -0.6710 -0.0079   -0.8574 0.7084 -0.0080
H4 2.5694 -0.4053 0.2245   2.5844 0.2946 0.2245
C5 -1.3572 0.4470 0.0122   -1.3751 -0.3883 0.0122
H6 -0.7097 1.3521 0.0434   -0.7671 -1.3203 0.0434
H7 -2.4590 0.6115 0.0004   -2.4830 -0.5054 0.0004
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9785 1.9565 1.5421 2.5395 2.4617 3.6408
O2 0.9785 2.8677 0.9677 3.2171 2.8124 4.3290
O3 1.9565 2.8677 3.4744 1.2130 2.0314 2.0287
H4 1.5421 0.9677 3.4744 4.0236 3.7247 5.1351
C5 2.5395 3.2171 1.2130 4.0236 1.1132 1.1141
H6 2.4617 2.8124 2.0314 3.7247 1.1132 1.9001
H7 3.6408 4.3290 2.0287 5.1351 1.1141 1.9001
Maximum atom distance is 5.1351Å 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 104.818 H1 O3 C5 104.019
O2 H1 O3 153.905 O3 C5 H6 121.624
O3 C5 H7 121.278 H6 C5 H7 117.098

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