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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

PBEPBEultrafine/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4351 0.9460 -0.0066   -0.4181 0.9536 -0.0003
O2 -0.5545 1.1393 0.0049   0.5748 1.1292 0.0040
O3 1.8690 -0.0082 -0.0965   -1.8701 0.0254 0.0666
C4 -1.1861 -0.0317 0.0102   1.1853 -0.0530 0.0088
O5 -0.6566 -1.1328 0.0023   0.6361 -1.1444 0.0082
H6 -2.2827 0.1101 0.0240   2.2844 0.0691 0.0125
H7 2.4523 -0.0798 0.6743   -2.4422 -0.0359 -0.7134
H8 1.2486 -0.7725 -0.0377   -1.2627 -0.7500 0.0178
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0083 1.7247 1.8932 2.3480 2.8436 2.3632 1.9016
O2 1.0083 2.6833 1.3305 2.2744 2.0116 3.3128 2.6283
O3 1.7247 2.6833 3.0570 2.7664 4.1551 0.9693 0.9862
C4 1.8932 1.3305 3.0570 1.2218 1.1059 3.6988 2.5453
O5 2.3480 2.2744 2.7664 1.2218 2.0469 3.3505 1.9394
H6 2.8436 2.0116 4.1551 1.1059 2.0469 4.7832 3.6405
H7 2.3632 3.3128 0.9693 3.6988 3.3505 4.7832 1.5607
H8 1.9016 2.6283 0.9862 2.5453 1.9394 3.6405 1.5607
Maximum atom distance is 4.7832Å 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 125.976
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.285 H1 O3 H7 119.980
H1 O3 H8 84.416 O2 H1 O3 157.308
O2 C4 H6 110.972 O5 C4 H6 123.052
H7 O3 H8 105.897

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