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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_opt/6-311+G(3df,2pd)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4288 0.9509 -0.0032   -0.4117 0.9584 -0.0036
O2 -0.5603 1.1392 0.0055   0.5807 1.1289 0.0034
O3 1.8753 -0.0059 -0.0964   -1.8764 0.0277 0.0665
C4 -1.1888 -0.0339 0.0094   1.1880 -0.0552 0.0096
O5 -0.6571 -1.1334 0.0028   0.6366 -1.1450 0.0076
H6 -2.2858 0.1062 0.0203   2.2873 0.0651 0.0162
H7 2.4684 -0.0802 0.6663   -2.4585 -0.0361 -0.7056
H8 1.2588 -0.7722 -0.0350   -1.2729 -0.7494 0.0150
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0070 1.7368 1.8939 2.3502 2.8431 2.3814 1.9128
O2 1.0070 2.6933 1.3309 2.2747 2.0111 3.3311 2.6390
O3 1.7368 2.6933 3.0661 2.7738 4.1642 0.9690 0.9853
C4 1.8939 1.3309 3.0661 1.2213 1.1059 3.7160 2.5570
O5 2.3502 2.2747 2.7738 1.2213 2.0468 3.3642 1.9501
H6 2.8431 2.0111 4.1642 1.1059 2.0468 4.8014 3.6522
H7 2.3814 3.3311 0.9690 3.7160 3.3642 4.8014 1.5600
H8 1.9128 2.6390 0.9853 2.5570 1.9501 3.6522 1.5600
Maximum atom distance is 4.8014Å 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 126.007
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.404 H1 O3 H7 120.644
H1 O3 H8 84.493 O2 H1 O3 157.161
O2 C4 H6 110.905 O5 C4 H6 123.088
H7 O3 H8 105.916

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