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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

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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.8979 0.4741 -0.0036
O2 2.4205 -0.3342 -0.0380
O3 -0.2531 0.9078 0.0060
H4 3.3159 -0.0793 0.1965
H5 -0.9437 1.5864 -0.0376
C6 -0.8597 -0.3011 0.0207
O7 -2.0436 -0.4591 -0.0111
H8 -0.1034 -1.0910 0.0656
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9632 2.1942 1.5353 3.0518 2.8645 4.0504 2.5415
O2 0.9632 2.9483 0.9601 3.8739 3.2809 4.4659 2.6369
O3 2.1942 2.9483 3.7079 0.9693 1.3526 2.2527 2.0053
H4 1.5353 0.9601 3.7079 4.5798 4.1852 5.3769 3.5682
H5 3.0518 3.8739 0.9693 4.5798 1.8903 2.3226 2.8081
C6 2.8645 3.2809 1.3526 4.1852 1.8903 1.1948 1.0945
O7 4.0504 4.4659 2.2527 5.3769 2.3226 1.1948 2.0419
H8 2.5415 2.6369 2.0053 3.5682 2.8081 1.0945 2.0419
Maximum atom distance is 5.3769Å 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.