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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

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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 1.8801 0.4603 -0.0153
O2 2.4407 -0.3314 -0.0753
O3 -0.2443 0.9104 0.0120
H4 3.2486 -0.1017 0.4066
H5 -0.9477 1.5863 -0.0702
C6 -0.8645 -0.3029 0.0387
O7 -2.0579 -0.4578 -0.0211
H8 -0.1014 -1.0976 0.1223
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9720 2.1717 1.5384 3.0442 2.8492 4.0436 2.5243
O2 0.9720 2.9596 0.9683 3.8934 3.3073 4.5007 2.6624
O3 2.1717 2.9596 3.6579 0.9789 1.3628 2.2720 2.0161
H4 1.5384 0.9683 3.6579 4.5481 4.1344 5.3356 3.5064
H5 3.0442 3.8934 0.9789 4.5481 1.8941 2.3266 2.8208
C6 2.8492 3.3073 1.3628 4.1344 1.8941 1.2049 1.1050
O7 4.0436 4.5007 2.2720 5.3356 2.3266 1.2049 2.0635
H8 2.5243 2.6624 2.0161 3.5064 2.8208 1.1050 2.0635
Maximum atom distance is 5.3356Å 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.