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/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3411 0.9974 0.0102   0.3743 -0.9854 0.0101
O2 -0.6335 1.1391 0.0083   -0.5950 -1.1596 0.0083
O3 1.9517 0.0241 -0.0736   1.9515 0.0412 -0.0736
C4 -1.2348 -0.0564 0.0039   -1.2360 0.0150 0.0040
O5 -0.6716 -1.1439 0.0049   -0.7095 1.1207 0.0049
H6 -2.3200 0.0620 -0.0002   -2.3166 -0.1396 -0.0001
H7 2.7520 -0.0650 0.4540   2.7482 0.1571 0.4540
H8 1.4624 -0.8103 -0.0043   1.4344 0.8588 -0.0043
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9849 1.8837 1.8958 2.3687 2.8208 2.6717 2.1273
O2 0.9849 2.8166 1.3382 2.2832 2.0011 3.6207 2.8623
O3 1.8837 2.8166 3.1885 2.8727 4.2725 0.9626 0.9699
C4 1.8958 1.3382 3.1885 1.2246 1.0916 4.0121 2.8006
O5 2.3687 2.2832 2.8727 1.2246 2.0424 3.6175 2.1599
H6 2.8208 2.0011 4.2725 1.0916 2.0424 5.0938 3.8817
H7 2.6717 3.6207 0.9626 4.0121 3.6175 5.0938 1.5584
H8 2.1273 2.8623 0.9699 2.8006 2.1599 3.8817 1.5584
Maximum atom distance is 5.0938Å 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 125.917
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.433 H1 O3 H7 137.239
H1 O3 H8 90.569 O2 H1 O3 156.979
O2 C4 H6 110.477 O5 C4 H6 123.605
H7 O3 H8 107.494

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