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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

PBEPBE_cp/3-21G


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.6484 0.8796 -0.0629
O2 -0.4620 1.1637 -0.0044
O3 1.6861 -0.0295 -0.0959
C4 -1.1186 0.0032 0.0226
O5 -0.5783 -1.1514 -0.0042
H6 -2.2130 0.1171 0.0722
H7 2.1575 -0.0675 0.7899
H8 0.9524 -0.8107 -0.0982
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.1477 1.3800 1.9743 2.3735 2.9644 1.9752 1.7178
O2 1.1477 2.4590 1.3336 2.3180 2.0414 3.0014 2.4305
O3 1.3800 2.4590 2.8075 2.5288 3.9055 1.0041 1.0718
C4 1.9743 1.3336 2.8075 1.2751 1.1014 3.3655 2.2285
O5 2.3735 2.3180 2.5288 1.2751 2.0706 3.0479 1.5709
H6 2.9644 2.0414 3.9055 1.1014 2.0706 4.4329 3.3029
H7 1.9752 3.0014 1.0041 3.3655 3.0479 4.4329 1.6714
H8 1.7178 2.4305 1.0718 2.2285 1.5709 3.3029 1.6714
Maximum atom distance is 4.4329Å 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.