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

HF/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3214 0.9762 0.0052   -0.3042 0.9816 -0.0086
O2 -0.6249 1.1076 0.0065   0.6441 1.0966 0.0009
O3 1.9903 0.0097 -0.0694   -1.9904 0.0444 0.0466
C4 -1.2431 -0.0442 0.0048   1.2421 -0.0659 0.0094
O5 -0.7209 -1.1069 0.0047   0.7015 -1.1193 0.0032
H6 -2.3194 0.0895 0.0040   2.3205 0.0491 0.0225
H7 2.7722 -0.0695 0.4472   -2.7676 -0.0212 -0.4789
H8 1.5285 -0.8142 -0.0200   -1.5426 -0.7874 0.0023
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9553 1.9300 1.8678 2.3292 2.7857 2.7010 2.1594
O2 0.9553 2.8373 1.3073 2.2166 1.9769 3.6221 2.8863
O3 1.9300 2.8373 3.2347 2.9330 4.3110 0.9405 0.9457
C4 1.8678 1.3073 3.2347 1.1841 1.0846 4.0397 2.8767
O5 2.3292 2.2166 2.9330 1.1841 1.9967 3.6706 2.2685
H6 2.7857 1.9769 4.3110 1.0846 1.9967 5.1133 3.9527
H7 2.7010 3.6221 0.9405 4.0397 3.6706 5.1133 1.5230
H8 2.1594 2.8863 0.9457 2.8767 2.2685 3.9527 1.5230
Maximum atom distance is 5.1133Å 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 125.603
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 110.317 H1 O3 H7 137.719
H1 O3 H8 90.689 O2 H1 O3 157.736
O2 C4 H6 111.140 O5 C4 H6 123.257
H7 O3 H8 107.689

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