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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

MP2_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.1083 -0.3793 -0.0000   1.1236 0.3313 0.0002
O2 1.9013 0.1851 -0.0000   1.8916 -0.2665 0.0002
O3 -0.9496 -0.6844 -0.0000   -0.9193 0.7246 -0.0000
H4 2.6395 -0.4406 0.0002   2.6560 0.3269 0.0007
C5 -1.3700 0.4659 0.0000   -1.3887 -0.4066 -0.0003
H6 -0.6915 1.3336 0.0000   -0.7481 -1.3027 -0.0003
H7 -2.4500 0.6856 0.0000   -2.4772 -0.5798 -0.0004
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 H6 H7
H1 0.9733 2.0804 1.5324 2.6184 2.4846 3.7142
O2 0.9733 2.9805 0.9677 3.2833 2.8358 4.3800
O3 2.0804 2.9805 3.5973 1.2247 2.0345 2.0318
H4 1.5324 0.9677 3.5973 4.1107 3.7741 5.2126
C5 2.6184 3.2833 1.2247 4.1107 1.1015 1.1021
H6 2.4846 2.8358 2.0345 3.7741 1.1015 1.8741
H7 3.7142 4.3800 2.0318 5.2126 1.1021 1.8741
Maximum atom distance is 5.2126Å 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 104.278 H1 O3 C5 101.643
O2 H1 O3 152.996 O3 C5 H6 121.902
O3 C5 H7 121.575 H6 C5 H7 116.523

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