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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/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4001 0.9753 -0.0061   0.4179 0.9678 -0.0005
O2 -0.5863 1.1404 0.0054   -0.5654 1.1510 -0.0050
O3 1.8639 0.0103 -0.0876   1.8649 -0.0238 -0.0576
C4 -1.1872 -0.0489 0.0109   -1.1879 -0.0272 -0.0082
O5 -0.6375 -1.1390 -0.0008   -0.6581 -1.1272 -0.0101
H6 -2.2861 0.0730 0.0275   -2.2845 0.1147 -0.0094
H7 2.5762 -0.0557 0.5643   2.5654 -0.1021 0.6057
H8 1.3127 -0.7933 0.0130   1.2976 -0.8171 0.0348
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0003 1.7551 1.8891 2.3552 2.8339 2.4746 1.9902
O2 1.0003 2.6999 1.3325 2.2800 2.0073 3.4271 2.7103
O3 1.7551 2.6999 3.0532 2.7542 4.1520 0.9679 0.9797
C4 1.8891 1.3325 3.0532 1.2209 1.1058 3.8039 2.6083
O5 2.3552 2.2800 2.7542 1.2209 2.0463 3.4382 1.9806
H6 2.8339 2.0073 4.1520 1.1058 2.0463 4.8936 3.7016
H7 2.4746 3.4271 0.9679 3.8039 3.4382 4.8936 1.5635
H8 1.9902 2.7103 0.9797 2.6083 1.9806 3.7016 1.5635
Maximum atom distance is 4.8936Å 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 126.433
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.299 H1 O3 H7 128.321
H1 O3 H8 88.681 O2 H1 O3 156.039
O2 C4 H6 110.478 O5 C4 H6 123.089
H7 O3 H8 106.796

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