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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4193 0.9325 0.0032   -0.4020 0.9401 -0.0010
O2 -0.5301 1.1057 0.0068   0.5503 1.0957 0.0128
O3 1.9302 -0.0310 -0.0818   -1.9294 0.0046 -0.1025
C4 -1.2164 -0.0016 0.0050   1.2161 -0.0239 0.0181
O5 -0.7601 -1.0961 0.0074   0.7396 -1.1099 0.0152
H6 -2.2808 0.1884 0.0032   2.2837 0.1464 0.0277
H7 2.6157 -0.1094 0.5551   -2.6231 -0.0613 0.5269
H8 1.4243 -0.8309 -0.0507   -1.4388 -0.8046 -0.0663
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9651 1.7940 1.8836 2.3465 2.8007 2.4929 2.0305
O2 0.9651 2.7116 1.3027 2.2138 1.9764 3.4166 2.7520
O3 1.7940 2.7116 3.1479 2.8948 4.2175 0.9390 0.9470
C4 1.8836 1.3027 3.1479 1.1859 1.0812 3.8729 2.7685
O5 2.3465 2.2138 2.8948 1.1859 1.9906 3.5594 2.2012
H6 2.8007 1.9764 4.2175 1.0812 1.9906 4.9365 3.8431
H7 2.4929 3.4166 0.9390 3.8729 3.5594 4.9365 1.5189
H8 2.0305 2.7520 0.9470 2.7685 2.2012 3.8431 1.5189
Maximum atom distance is 4.9365Å 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 125.577
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 111.455 H1 O3 H7 128.875
H1 O3 H8 90.128 O2 H1 O3 157.679
O2 C4 H6 111.670 O5 C4 H6 122.753
H7 O3 H8 107.287

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