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Geometry for HCOOHH2O (Formic acid water dimer) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N

B2PLYP=FULLultrafine/cc-pVDZ


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4382 0.9246 -0.0415
O2 -0.5384 1.1363 -0.0037
O3 1.8738 -0.0119 -0.0907
C4 -1.1814 -0.0237 0.0195
O5 -0.6654 -1.1291 -0.0041
H6 -2.2756 0.1319 0.0634
H7 2.3003 -0.0986 0.7735
H8 1.2650 -0.7773 -0.1242
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0000 1.7148 1.8777 2.3317 2.8292 2.2756 1.8939
O2 1.0000 2.6729 1.3264 2.2689 2.0078 3.1917 2.6322
O3 1.7148 2.6729 3.0572 2.7754 4.1548 0.9676 0.9785
C4 1.8777 1.3264 3.0572 1.2202 1.1062 3.5631 2.5639
O5 2.3317 2.2689 2.7754 1.2202 2.0464 3.2344 1.9659
H6 2.8292 2.0078 4.1548 1.1062 2.0464 4.6364 3.6604
H7 2.2756 3.1917 0.9676 3.5631 3.2344 4.6364 1.5291
H8 1.8939 2.6322 0.9785 2.5639 1.9659 3.6604 1.5291
Maximum atom distance is 4.6364Å between atoms H6 and H7.
picture of Formic acid water dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O2 C4 O5 125.941
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 106.794 H1 O3 H7 113.100
H1 O3 H8 84.681 O2 H1 O3 159.119
O2 C4 H6 110.933 O5 C4 H6 123.126
H7 O3 H8 103.572

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