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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_opt/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3180 0.9789 0.0058   -0.3018 0.9840 0.0036
O2 -0.6286 1.1076 0.0067   0.6468 1.0970 0.0120
O3 1.9922 0.0114 -0.0685   -1.9911 0.0445 -0.0844
C4 -1.2440 -0.0459 0.0045   1.2429 -0.0665 0.0144
O5 -0.7192 -1.1073 0.0048   0.7007 -1.1190 0.0102
H6 -2.3206 0.0854 0.0032   2.3216 0.0469 0.0216
H7 2.7796 -0.0697 0.4394   -2.7837 -0.0236 0.4173
H8 1.5315 -0.8130 -0.0188   -1.5446 -0.7875 -0.0312
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9553 1.9351 1.8681 2.3298 2.7857 2.7105 2.1643
O2 0.9553 2.8418 1.3073 2.2167 1.9768 3.6316 2.8906
O3 1.9351 2.8418 3.2375 2.9341 4.3140 0.9405 0.9457
C4 1.8681 1.3073 3.2375 1.1840 1.0846 4.0470 2.8796
O5 2.3298 2.2167 2.9341 1.1840 1.9967 3.6752 2.2701
H6 2.7857 1.9768 4.3140 1.0846 1.9967 5.1211 3.9555
H7 2.7105 3.6316 0.9405 4.0470 3.6752 5.1211 1.5232
H8 2.1643 2.8906 0.9457 2.8796 2.2701 3.9555 1.5232
Maximum atom distance is 5.1211Å 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 125.613
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 110.341 H1 O3 H7 138.302
H1 O3 H8 90.709 O2 H1 O3 157.619
O2 C4 H6 111.128 O5 C4 H6 123.259
H7 O3 H8 107.711

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