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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.8512 0.4128 -0.1534   -1.8508 0.4147 -0.1534
O2 -2.4746 -0.2915 -0.0674   -2.4749 -0.2890 -0.0674
O3 0.2354 0.8993 -0.0056   0.2363 0.8991 -0.0055
H4 -3.0669 -0.0351 0.6152   -3.0670 -0.0320 0.6152
C5 0.7072 -0.1839 -0.0010   0.7070 -0.1846 -0.0010
O6 1.9984 -0.4286 0.0149   1.9979 -0.4306 0.0149
H7 0.1272 -1.0972 -0.0098   0.1260 -1.0974 -0.0098
H8 2.4742 0.3891 0.0188   2.4746 0.3865 0.0188
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9445 2.1476 1.5065 2.6315 3.9440 2.4929 4.3289
O2 0.9445 2.9607 0.9394 3.1843 4.4758 2.7242 4.9961
O3 2.1476 2.9607 3.4877 1.1815 2.2073 1.9995 2.2964
H4 1.5065 0.9394 3.4877 3.8270 5.1159 3.4236 5.5893
C5 2.6315 3.1843 1.1815 3.8270 1.3142 1.0820 1.8577
O6 3.9440 4.4758 2.2073 5.1159 1.3142 1.9872 0.9461
H7 2.4929 2.7242 1.9995 3.4236 1.0820 1.9872 2.7782
H8 4.3289 4.9961 2.2964 5.5893 1.8577 0.9461 2.7782
Maximum atom distance is 5.5893Å 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 124.270
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 106.189 H1 O3 C5 100.404
O2 H1 O3 143.503 O3 C5 H7 124.040
C5 O6 H8 109.467 O6 C5 H7 111.690

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