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Geometry for HCOOHH2O (Formic acid water dimer) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N

B3LYP_cp/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4091 0.9683 -0.0030
O2 -0.5708 1.1348 0.0058
O3 1.8867 -0.0011 -0.0847
C4 -1.2035 -0.0344 0.0085
O5 -0.6718 -1.1316 0.0038
H6 -2.2928 0.1062 0.0168
H7 2.5991 -0.0685 0.5624
H8 1.3535 -0.8164 -0.0267
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9940 1.7691 1.8989 2.3618 2.8361 2.4881 2.0193
O2 0.9940 2.7088 1.3294 2.2687 2.0058 3.4360 2.7407
O3 1.7691 2.7088 3.0918 2.7985 4.1820 0.9648 0.9758
C4 1.8989 1.3294 3.0918 1.2193 1.0983 3.8429 2.6742
O5 2.3618 2.2687 2.7985 1.2193 2.0396 3.4844 2.0500
H6 2.8361 2.0058 4.1820 1.0983 2.0396 4.9253 3.7615
H7 2.4881 3.4360 0.9648 3.8429 3.4844 4.9253 1.5677
H8 2.0193 2.7407 0.9758 2.6742 2.0500 3.7615 1.5677
Maximum atom distance is 4.9253Å between atoms H6 and H7.
picture of Formic acid water 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.