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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

MP2_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.3953 0.9793 0.0327
O2 -0.5888 1.1403 0.0129
O3 1.8855 0.0319 -0.0757
C4 -1.1912 -0.0479 -0.0032
O5 -0.6478 -1.1454 0.0226
H6 -2.2795 0.0798 -0.0395
H7 2.4832 -0.2261 0.6415
H8 1.3567 -0.7599 -0.2945
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9974 1.7692 1.8903 2.3669 2.8229 2.4865 2.0140
O2 0.9974 2.7127 1.3322 2.2864 1.9964 3.4204 2.7368
O3 1.7692 2.7127 3.0786 2.7952 4.1654 0.9686 0.9770
C4 1.8903 1.3322 3.0786 1.2249 1.0964 3.7347 2.6614
O5 2.3669 2.2864 2.7952 1.2249 2.0415 3.3213 2.0656
H6 2.8229 1.9964 4.1654 1.0964 2.0415 4.8208 3.7406
H7 2.4865 3.4204 0.9686 3.7347 3.3213 4.8208 1.5589
H8 2.0140 2.7368 0.9770 2.6614 2.0656 3.7406 1.5589
Maximum atom distance is 4.8208Å 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.