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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

HF/daug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.0709 0.5451 0.0019   2.0742 0.5324 0.0024
O2 2.4604 -0.3128 0.0005   2.4584 -0.3279 0.0004
O3 -0.3428 0.9330 -0.0012   -0.3371 0.9351 -0.0006
H4 3.3928 -0.1893 0.0039   3.3916 -0.2100 0.0040
H5 -1.0461 1.5664 0.0043   -1.0366 1.5728 0.0052
C6 -0.8606 -0.2882 -0.0025   -0.8623 -0.2829 -0.0027
O7 -2.0148 -0.5150 0.0024   -2.0179 -0.5027 0.0019
H8 -0.0764 -1.0345 -0.0086   -0.0827 -1.0340 -0.0092
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9422 2.4446 1.5122 3.2801 3.0476 4.2209 2.6656
O2 0.9422 3.0675 0.9406 3.9783 3.3211 4.4797 2.6374
O3 2.4446 3.0675 3.9005 0.9466 1.3264 2.2119 1.9854
H4 1.5122 0.9406 3.9005 4.7735 4.2545 5.4174 3.5706
H5 3.2801 3.9783 0.9466 4.7735 1.8639 2.2958 2.7758
C6 3.0476 3.3211 1.3264 4.2545 1.8639 1.1763 1.0826
O7 4.2209 4.4797 2.2119 5.4174 2.2958 1.1763 2.0069
H8 2.6656 2.6374 1.9854 3.5706 2.7758 1.0826 2.0069
Maximum atom distance is 5.4174Å 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 124.096
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 106.872 H1 O3 H5 147.124
H1 O3 C6 103.848 O2 H1 O3 123.550
O3 C6 H8 110.601 H5 O3 C6 109.025
O7 C6 H8 125.304

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