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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/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4682 0.9342 -0.0443
O2 -0.5341 1.1467 -0.0039
O3 1.8501 -0.0163 -0.0951
C4 -1.1679 -0.0239 0.0175
O5 -0.6448 -1.1398 -0.0020
H6 -2.2664 0.1211 0.0581
H7 2.2319 -0.0602 0.8049
H8 1.2043 -0.7760 -0.1160
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0253 1.6780 1.8970 2.3542 2.8548 2.1956 1.8633
O2 1.0253 2.6543 1.3314 2.2893 2.0142 3.1243 2.5945
O3 1.6780 2.6543 3.0201 2.7377 4.1216 0.9787 0.9973
C4 1.8970 1.3314 3.0201 1.2326 1.1088 3.4900 2.4922
O5 2.3542 2.2893 2.7377 1.2326 2.0551 3.1768 1.8880
H6 2.8548 2.0142 4.1216 1.1088 2.0551 4.5636 3.5890
H7 2.1956 3.1243 0.9787 3.4900 3.1768 4.5636 1.5545
H8 1.8633 2.5945 0.9973 2.4922 1.8880 3.5890 1.5545
Maximum atom distance is 4.5636Å 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.