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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

B3LYPultrafine_cp_opt/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.5448 0.9266 0.0005   -0.5259 0.9374 -0.0084
O2 -0.4775 1.1523 0.0086   0.5006 1.1425 -0.0008
O3 1.7885 -0.0297 -0.0717   -1.7896 0.0064 0.0443
C4 -1.1793 0.0022 0.0055   1.1790 -0.0216 0.0125
O5 -0.6946 -1.1374 0.0064   0.6716 -1.1512 0.0037
H6 -2.2527 0.2127 0.0044   2.2563 0.1673 0.0301
H7 2.6142 -0.1630 0.4560   -2.6097 -0.1102 -0.4960
H8 1.2375 -0.8714 -0.0401   -1.2553 -0.8463 0.0208
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0469 1.5705 1.9563 2.4075 2.8871 2.3827 1.9273
O2 1.0469 2.5570 1.3474 2.3000 2.0086 3.3895 2.6531
O3 1.5705 2.5570 2.9690 2.7201 4.0492 0.9889 1.0065
C4 1.9563 1.3474 2.9690 1.2384 1.0939 3.8237 2.5702
O5 2.4075 2.3000 2.7201 1.2384 2.0617 3.4785 1.9509
H6 2.8871 2.0086 4.0492 1.0939 2.0617 4.9022 3.6550
H7 2.3827 3.3895 0.9889 3.8237 3.4785 4.9022 1.6258
H8 1.9273 2.6531 1.0065 2.5702 1.9509 3.6550 1.6258
Maximum atom distance is 4.9022Å 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 125.567
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.939 H1 O3 H7 135.950
H1 O3 H8 94.258 O2 H1 O3 154.810
O2 C4 H6 110.296 O5 C4 H6 124.137
H7 O3 H8 109.124

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