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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

B3LYP_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.3982 0.9648 -0.0019
O2 -0.5770 1.1290 0.0063
O3 1.9020 -0.0009 -0.0896
C4 -1.2027 -0.0381 0.0085
O5 -0.6727 -1.1243 0.0030
H6 -2.2898 0.1002 0.0171
H7 2.5607 -0.0838 0.6048
H8 1.3289 -0.7837 -0.0286
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9889 1.7893 1.8891 2.3476 2.8237 2.4788 1.9810
O2 0.9889 2.7260 1.3243 2.2554 1.9982 3.4168 2.7004
O3 1.7893 2.7260 3.1064 2.8106 4.1944 0.9608 0.9720
C4 1.8891 1.3243 3.1064 1.2086 1.0959 3.8107 2.6394
O5 2.3476 2.2554 2.8106 1.2086 2.0284 3.4496 2.0307
H6 2.8237 1.9982 4.1944 1.0959 2.0284 4.8895 3.7254
H7 2.4788 3.4168 0.9608 3.8107 3.4496 4.8895 1.5519
H8 1.9810 2.7004 0.9720 2.6394 2.0307 3.7254 1.5519
Maximum atom distance is 4.8895Å 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.