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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

B3LYPultrafine_cp/6-311+G(3df,2pd)


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.3976 0.9656 -0.0010
O2 -0.5776 1.1290 0.0064
O3 1.9019 -0.0003 -0.0895
C4 -1.2027 -0.0385 0.0084
O5 -0.6721 -1.1244 0.0032
H6 -2.2899 0.0992 0.0164
H7 2.5618 -0.0850 0.6036
H8 1.3287 -0.7831 -0.0294
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9888 1.7899 1.8892 2.3478 2.8238 2.4805 1.9813
O2 0.9888 2.7263 1.3243 2.2553 1.9981 3.4185 2.7002
O3 1.7899 2.7263 3.1064 2.8103 4.1943 0.9608 0.9721
C4 1.8892 1.3243 3.1064 1.2086 1.0959 3.8115 2.6388
O5 2.3478 2.2553 2.8103 1.2086 2.0284 3.4494 2.0299
H6 2.8238 1.9981 4.1943 1.0959 2.0284 4.8905 3.7248
H7 2.4805 3.4185 0.9608 3.8115 3.4494 4.8905 1.5519
H8 1.9813 2.7002 0.9721 2.6388 2.0299 3.7248 1.5519
Maximum atom distance is 4.8905Å 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.