return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for HCOOHH2O (Formic acid water dimer) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N

B3LYP/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4014 0.9651 0.0025   -0.3827 0.9726 -0.0078
O2 -0.5747 1.1307 0.0069   0.5964 1.1194 0.0012
O3 1.8979 -0.0014 -0.0901   -1.8986 0.0351 0.0642
C4 -1.2019 -0.0376 0.0075   1.2010 -0.0608 0.0089
O5 -0.6718 -1.1256 0.0040   0.6500 -1.1383 0.0050
H6 -2.2888 0.1012 0.0124   2.2903 0.0571 0.0190
H7 2.5625 -0.0842 0.5999   -2.5552 -0.0349 -0.6349
H8 1.3251 -0.7854 -0.0260   -1.3402 -0.7598 0.0077
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9901 1.7838 1.8911 2.3500 2.8256 2.4755 1.9795
O2 0.9901 2.7211 1.3261 2.2583 1.9995 3.4161 2.6984
O3 1.7838 2.7211 3.1015 2.8064 4.1892 0.9617 0.9731
C4 1.8911 1.3261 3.1015 1.2102 1.0958 3.8111 2.6355
O5 2.3500 2.2583 2.8064 1.2102 2.0297 3.4497 2.0259
H6 2.8256 1.9995 4.1892 1.0958 2.0297 4.8903 3.7213
H7 2.4755 3.4161 0.9617 3.8111 3.4497 4.8903 1.5539
H8 1.9795 2.6984 0.9731 2.6355 2.0259 3.7213 1.5539
Maximum atom distance is 4.8903Å 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 125.790
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.602 H1 O3 H7 126.099
H1 O3 H8 86.522 O2 H1 O3 156.623
O2 C4 H6 110.950 O5 C4 H6 123.260
H7 O3 H8 106.870

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