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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_cp/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4453 0.9513 -0.0047
O2 -0.5490 1.1453 0.0053
O3 1.8550 -0.0076 -0.0926
C4 -1.1875 -0.0282 0.0097
O5 -0.6574 -1.1401 0.0035
H6 -2.2854 0.1166 0.0208
H7 2.5022 -0.0736 0.6309
H8 1.2739 -0.8059 -0.0345
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0132 1.7072 1.9041 2.3643 2.8556 2.3843 1.9429
O2 1.0132 2.6680 1.3359 2.2879 2.0183 3.3447 2.6705
O3 1.7072 2.6680 3.0443 2.7575 4.1439 0.9730 0.9891
C4 1.9041 1.3359 3.0443 1.2319 1.1075 3.7419 2.5817
O5 2.3643 2.2879 2.7575 1.2319 2.0567 3.3932 1.9603
H6 2.8556 2.0183 4.1439 1.1075 2.0567 4.8301 3.6773
H7 2.3843 3.3447 0.9730 3.7419 3.3932 4.8301 1.5773
H8 1.9429 2.6705 0.9891 2.5817 1.9603 3.6773 1.5773
Maximum atom distance is 4.8301Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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