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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.9008 0.4678 -0.0076   -1.8975 0.4810 -0.0134
O2 2.4508 -0.3325 -0.0692   -2.4529 -0.3157 -0.0732
O3 -0.2466 0.9095 0.0105   0.2529 0.9078 0.0076
H4 3.2830 -0.0975 0.3695   -3.2844 -0.0733 0.3629
H5 -0.9500 1.5878 -0.0644   0.9611 1.5809 -0.0683
C6 -0.8710 -0.3039 0.0355   0.8688 -0.3098 0.0385
O7 -2.0665 -0.4563 -0.0191   2.0634 -0.4707 -0.0130
H8 -0.1095 -1.1008 0.1123   0.1016 -1.1011 0.1166
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9730 2.1925 1.5402 3.0634 2.8775 4.0736 2.5528
O2 0.9730 2.9707 0.9696 3.9055 3.3236 4.5194 2.6793
O3 2.1925 2.9707 3.6880 0.9800 1.3648 2.2756 2.0175
H4 1.5402 0.9696 3.6880 4.5767 4.1725 5.3756 3.5472
H5 3.0634 3.9055 0.9800 4.5767 1.8959 2.3296 2.8224
C6 2.8775 3.3236 1.3648 4.1725 1.8959 1.2065 1.1049
O7 4.0736 4.5194 2.2756 5.3756 2.3296 1.2065 2.0646
H8 2.5528 2.6793 2.0175 3.5472 2.8224 1.1049 2.0646
Maximum atom distance is 5.3756Å 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 124.390
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 104.900 H1 O3 H5 147.327
H1 O3 C6 105.614 O2 H1 O3 136.042
O3 C6 H8 109.102 H5 O3 C6 106.763
O7 C6 H8 126.508

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