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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

HF_cp_opt/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3427 0.9651 0.0001   -0.3231 0.9718 -0.0047
O2 -0.6098 1.1118 0.0065   0.6322 1.0992 0.0029
O3 1.9742 0.0059 -0.0768   -1.9746 0.0458 0.0477
C4 -1.2362 -0.0391 0.0053   1.2351 -0.0641 0.0129
O5 -0.7187 -1.1103 0.0070   0.6961 -1.1246 0.0032
H6 -2.3105 0.1046 0.0043   2.3119 0.0579 0.0297
H7 2.7042 -0.0660 0.5226   -2.6970 -0.0113 -0.5624
H8 1.5148 -0.8278 -0.0524   -1.5318 -0.7970 0.0298
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9637 1.8941 1.8712 2.3311 2.7892 2.6292 2.1427
O2 0.9637 2.8119 1.3103 2.2247 1.9765 3.5547 2.8774
O3 1.8941 2.8119 3.2117 2.9162 4.2865 0.9473 0.9522
C4 1.8712 1.3103 3.2117 1.1896 1.0839 3.9743 2.8624
O5 2.3311 2.2247 2.9162 1.1896 2.0024 3.6156 2.2521
H6 2.7892 1.9765 4.2865 1.0839 2.0024 5.0442 3.9377
H7 2.6292 3.5547 0.9473 3.9743 3.6156 5.0442 1.5250
H8 2.1427 2.8774 0.9522 2.8624 2.2521 3.9377 1.5250
Maximum atom distance is 5.0442Å 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
O2 C4 O5 125.655
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 109.805 H1 O3 H7 132.574
H1 O3 H8 91.539 O2 H1 O3 158.219
O2 C4 H6 110.938 O5 C4 H6 123.407
H7 O3 H8 106.806

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