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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

PBEPBEultrafine_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4351 0.9460 -0.0066
O2 -0.5545 1.1393 0.0049
O3 1.8690 -0.0082 -0.0965
C4 -1.1861 -0.0317 0.0102
O5 -0.6566 -1.1328 0.0023
H6 -2.2827 0.1101 0.0240
H7 2.4523 -0.0798 0.6743
H8 1.2486 -0.7725 -0.0377
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0083 1.7247 1.8932 2.3480 2.8436 2.3632 1.9016
O2 1.0083 2.6833 1.3305 2.2744 2.0116 3.3128 2.6283
O3 1.7247 2.6833 3.0570 2.7664 4.1551 0.9693 0.9862
C4 1.8932 1.3305 3.0570 1.2218 1.1059 3.6988 2.5453
O5 2.3480 2.2744 2.7664 1.2218 2.0469 3.3505 1.9394
H6 2.8436 2.0116 4.1551 1.1059 2.0469 4.7832 3.6405
H7 2.3632 3.3128 0.9693 3.6988 3.3505 4.7832 1.5607
H8 1.9016 2.6283 0.9862 2.5453 1.9394 3.6405 1.5607
Maximum atom distance is 4.7832Å 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.