return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

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

MP2_cp_opt/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 0.3777 0.9542 0.0071   -0.3605 0.9608 -0.0113
O2 -0.5887 1.1330 0.0081   0.6089 1.1223 -0.0012
O3 1.9193 0.0047 -0.0908   -1.9198 0.0390 0.0688
C4 -1.2108 -0.0399 0.0060   1.2099 -0.0615 0.0079
O5 -0.6775 -1.1312 0.0044   0.6572 -1.1431 0.0032
H6 -2.2942 0.1005 0.0060   2.2956 0.0595 0.0203
H7 2.5866 -0.0795 0.5915   -2.5806 -0.0334 -0.6211
H8 1.3710 -0.7880 -0.0144   -1.3849 -0.7634 -0.0014
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9829 1.8132 1.8739 2.3372 2.8050 2.5079 2.0056
O2 0.9829 2.7519 1.3277 2.2660 1.9937 3.4487 2.7443
O3 1.8132 2.7519 3.1319 2.8359 4.2157 0.9581 0.9669
C4 1.8739 1.3277 3.1319 1.2146 1.0925 3.8425 2.6881
O5 2.3372 2.2660 2.8359 1.2146 2.0324 3.4792 2.0771
H6 2.8050 1.9937 4.2157 1.0925 2.0324 4.9191 3.7714
H7 2.5079 3.4487 0.9581 3.8425 3.4792 4.9191 1.5319
H8 2.0056 2.7443 0.9669 2.6881 2.0771 3.7714 1.5319
Maximum atom distance is 4.9191Å 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 126.017
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.455 H1 O3 H7 126.854
H1 O3 H8 86.729 O2 H1 O3 158.647
O2 C4 H6 110.553 O5 C4 H6 123.430
H7 O3 H8 105.467

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