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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

PBEPBE_cp/6-31+G**


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4456 0.9502 -0.0063
O2 -0.5485 1.1453 0.0050
O3 1.8555 -0.0080 -0.0925
C4 -1.1877 -0.0278 0.0101
O5 -0.6583 -1.1400 0.0032
H6 -2.2856 0.1176 0.0226
H7 2.5016 -0.0727 0.6322
H8 1.2751 -0.8068 -0.0345
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0131 1.7069 1.9038 2.3638 2.8554 2.3835 1.9432
O2 1.0131 2.6682 1.3359 2.2879 2.0184 3.3437 2.6716
O3 1.7069 2.6682 3.0450 2.7585 4.1446 0.9730 0.9890
C4 1.9038 1.3359 3.0450 1.2318 1.1075 3.7416 2.5834
O5 2.3638 2.2879 2.7585 1.2318 2.0567 3.3940 1.9622
H6 2.8554 2.0184 4.1446 1.1075 2.0567 4.8295 3.6791
H7 2.3835 3.3437 0.9730 3.7416 3.3940 4.8295 1.5772
H8 1.9432 2.6716 0.9890 2.5834 1.9622 3.6791 1.5772
Maximum atom distance is 4.8295Å 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.