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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_opt/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 1.9089 0.4766 -0.0092   -1.9066 0.4860 -0.0086
O2 2.4433 -0.3329 -0.0659   -2.4453 -0.3202 0.0536
O3 -0.2569 0.9188 0.0098   0.2615 0.9173 -0.0183
H4 3.2862 -0.1052 0.3527   -3.2844 -0.0931 -0.3730
H5 -0.9689 1.5868 -0.0609   0.9763 1.5826 0.0496
C6 -0.8634 -0.3010 0.0336   0.8621 -0.3056 -0.0246
O7 -2.0557 -0.4688 -0.0177   2.0531 -0.4787 0.0363
H8 -0.0913 -1.0882 0.1060   0.0866 -1.0897 -0.0933
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9716 2.2106 1.5383 3.0850 2.8797 4.0758 2.5422
O2 0.9716 2.9771 0.9683 3.9151 3.3084 4.5012 2.6503
O3 2.2106 2.9771 3.7040 0.9789 1.3625 2.2720 2.0161
H4 1.5383 0.9683 3.7040 4.5978 4.1665 5.3670 3.5263
H5 3.0850 3.9151 0.9789 4.5978 1.8931 2.3256 2.8202
C6 2.8797 3.3084 1.3625 4.1665 1.8931 1.2050 1.1050
O7 4.0758 4.5012 2.2720 5.3670 2.3256 1.2050 2.0634
H8 2.5422 2.6503 2.0161 3.5263 2.8202 1.1050 2.0634
Maximum atom distance is 5.3670Å 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
O3 C6 O7 124.359
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 104.926 H1 O3 H5 148.051
H1 O3 C6 104.907 O2 H1 O3 134.905
O3 C6 H8 109.137 H5 O3 C6 106.762
O7 C6 H8 126.504

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