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Geometry for H2OHCOOH (Water formic acid dimer 2) 1A C1

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

HF/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.8655 0.3860 0.0000   -1.8650 0.3887 0.0000
O2 -2.5190 -0.2964 0.0000   -2.5194 -0.2927 0.0000
O3 0.2204 0.8540 0.0000   0.2216 0.8537 0.0000
H4 -3.3574 0.1288 -0.0001   -3.3572 0.1337 -0.0001
C5 0.7492 -0.2023 0.0000   0.7489 -0.2034 0.0000
O6 2.0512 -0.3839 -0.0000   2.0506 -0.3869 -0.0000
H7 0.2194 -1.1471 0.0000   0.2177 -1.1474 0.0000
H8 2.4883 0.4561 -0.0000   2.4889 0.4525 -0.0000
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9448 2.1378 1.5139 2.6801 3.9917 2.5879 4.3544
O2 0.9448 2.9711 0.9401 3.2695 4.5710 2.8675 5.0635
O3 2.1378 2.9711 3.6505 1.1813 2.2101 2.0011 2.3025
H4 1.5139 0.9401 3.6505 4.1199 5.4328 3.7976 5.8548
C5 2.6801 3.2695 1.1813 4.1199 1.3146 1.0832 1.8595
O6 3.9917 4.5710 2.2101 5.4328 1.3146 1.9844 0.9469
H7 2.5879 2.8675 2.0011 3.7976 1.0832 1.9844 2.7781
H8 4.3544 5.0635 2.3025 5.8548 1.8595 0.9469 2.7781
Maximum atom distance is 5.8548Å between atoms H4 and H8.
picture of Water formic acid dimer 2
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 O6 124.535
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 106.867 H1 O3 C5 103.946
O2 H1 O3 146.408 O3 C5 H7 124.126
C5 O6 H8 109.547 O6 C5 H7 111.339

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.