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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

B3LYPultrafine_cp_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.9191 0.4876 -0.0007   1.9224 -0.4743 -0.0007
O2 2.4196 -0.3362 -0.0135   2.4172 0.3530 -0.0135
O3 -0.2572 0.9127 0.0022   -0.2509 -0.9144 0.0022
H4 3.3437 -0.0847 0.0681   3.3430 0.1080 0.0681
H5 -0.9528 1.5886 -0.0137   -0.9417 -1.5952 -0.0137
C6 -0.8592 -0.3007 0.0076   -0.8613 0.2947 0.0076
O7 -2.0444 -0.4640 -0.0041   -2.0475 0.4497 -0.0041
H8 -0.0988 -1.0875 0.0240   -0.1064 1.0868 0.0240
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9640 2.2174 1.5368 3.0757 2.8880 4.0761 2.5600
O2 0.9640 2.9539 0.9611 3.8830 3.2791 4.4658 2.6284
O3 2.2174 2.9539 3.7371 0.9700 1.3545 2.2559 2.0066
H4 1.5368 0.9611 3.7371 4.6115 4.2089 5.4018 3.5858
H5 3.0757 3.8830 0.9700 4.6115 1.8917 2.3248 2.8094
C6 2.8880 3.2791 1.3545 4.2089 1.8917 1.1964 1.0944
O7 4.0761 4.4658 2.2559 5.4018 2.3248 1.1964 2.0432
H8 2.5600 2.6284 2.0066 3.5858 2.8094 1.0944 2.0432
Maximum atom distance is 5.4018Å 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 124.228
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 105.934 H1 O3 H5 146.857
H1 O3 C6 105.337 O2 H1 O3 132.331
O3 C6 H8 109.593 H5 O3 C6 107.793
O7 C6 H8 126.179

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