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Geometry for H2OHCOOH (Water formic acid dimer 1) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1,3-4H INChIKey=BGRYVUXAGIVYCH-UHFFFAOYSA-N

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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.8962 0.4723 -0.0077
O2 2.4229 -0.3333 -0.0434
O3 -0.2526 0.9069 0.0063
H4 3.3075 -0.0820 0.2325
H5 -0.9423 1.5863 -0.0401
C6 -0.8605 -0.3013 0.0221
O7 -2.0445 -0.4582 -0.0112
H8 -0.1051 -1.0919 0.0695
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9632 2.1923 1.5352 3.0495 2.8634 4.0491 2.5412
O2 0.9632 2.9494 0.9601 3.8743 3.2843 4.4693 2.6418
O3 2.1923 2.9494 3.7018 0.9693 1.3527 2.2527 2.0053
H4 1.5352 0.9601 3.7018 4.5737 4.1791 5.3708 3.5627
H5 3.0495 3.8743 0.9693 4.5737 1.8904 2.3228 2.8082
C6 2.8634 3.2843 1.3527 4.1791 1.8904 1.1948 1.0945
O7 4.0491 4.4693 2.2527 5.3708 2.3228 1.1948 2.0419
H8 2.5412 2.6418 2.0053 3.5627 2.8082 1.0945 2.0419
Maximum atom distance is 5.3708Å between atoms H4 and O7.
picture of Water formic acid dimer 1
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.