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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

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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
O1 0.2461 0.9145 0.0119
C2 0.8602 -0.3015 0.0380
H3 0.9527 1.5873 -0.0691
O4 -2.4316 -0.3340 -0.0696
H5 -3.2642 -0.0981 0.3649
H6 -1.8834 0.4665 -0.0122
H7 0.0932 -1.0926 0.1205
O8 2.0530 -0.4623 -0.0213
Atom - Atom Distances (Å)
  O1 C2 H3 O4 H5 H6 H7 O8
O1 1.3626 0.9790 2.9556 3.6705 2.1762 2.0159 2.2719
C2 1.3626 1.8941 3.2938 4.1424 2.8495 1.1050 1.2050
H3 0.9790 1.8941 3.8916 4.5619 3.0500 2.8207 2.3268
O4 2.9556 3.2938 3.8916 0.9683 0.9719 2.6432 4.4867
H5 3.6705 4.1424 4.5619 0.9683 1.5388 3.5102 5.3436
H6 2.1762 2.8495 3.0500 0.9719 1.5388 2.5210 4.0445
H7 2.0159 1.1050 2.8207 2.6432 3.5102 2.5210 2.0635
O8 2.2719 1.2050 2.3268 4.4867 5.3436 4.0445 2.0635
Maximum atom distance is 5.3436Å between atoms H5 and O8.
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.