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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

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


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.3138 0.9835 0.0033
O2 -0.6330 1.1061 0.0066
O3 1.9885 0.0145 -0.0715
C4 -1.2397 -0.0498 0.0054
O5 -0.7084 -1.1064 0.0041
H6 -2.3173 0.0738 0.0067
H7 2.7543 -0.0732 0.4659
H8 1.5100 -0.7991 -0.0226
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9546 1.9363 1.8658 2.3265 2.7839 2.6994 2.1470
O2 0.9546 2.8408 1.3055 2.2138 1.9755 3.6159 2.8676
O3 1.9363 2.8408 3.2298 2.9216 4.3069 0.9396 0.9452
C4 1.8658 1.3055 3.2298 1.1826 1.0846 4.0205 2.8501
O5 2.3265 2.2138 2.9216 1.1826 1.9953 3.6429 2.2398
H6 2.7839 1.9755 4.3069 1.0846 1.9953 5.0944 3.9257
H7 2.6994 3.6159 0.9396 4.0205 3.6429 5.0944 1.5211
H8 2.1470 2.8676 0.9452 2.8501 2.2398 3.9257 1.5211
Maximum atom distance is 5.0944Å 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.