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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

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


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.7439 0.3499 -0.0262   1.7436 -0.3505 -0.0356
O2 -2.4706 -0.3037 -0.0600   2.4703 0.3026 -0.0764
O3 0.1583 0.8623 -0.0065   -0.1586 -0.8623 -0.0023
H4 -3.2134 0.1267 0.3867   3.2157 -0.1262 0.3674
C5 0.7226 -0.2115 0.0230   -0.7224 0.2118 0.0266
O6 2.0566 -0.3756 0.0008   -2.0564 0.3763 0.0120
H7 0.2115 -1.1892 0.0721   -0.2107 1.1895 0.0689
H8 2.4557 0.5178 -0.0447   -2.4561 -0.5172 -0.0276
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9779 1.9701 1.5426 2.5301 3.8692 2.4904 4.2030
O2 0.9779 2.8764 0.9677 3.1957 4.5282 2.8276 4.9944
O3 1.9701 2.8764 3.4734 1.2134 2.2662 2.0537 2.3234
H4 1.5426 0.9677 3.4734 3.9673 5.3079 3.6825 5.6990
C5 2.5301 3.1957 1.2134 3.9673 1.3442 1.1043 1.8815
O6 3.8692 4.5282 2.2662 5.3079 1.3442 2.0177 0.9796
H7 2.4904 2.8276 2.0537 3.6825 1.1043 2.0177 2.8221
H8 4.2030 4.9944 2.3234 5.6990 1.8815 0.9796 2.8221
Maximum atom distance is 5.6990Å 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 124.691
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 104.905 H1 O3 C5 102.656
O2 H1 O3 153.081 O3 C5 H7 124.701
C5 O6 H8 107.085 O6 C5 H7 110.608

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