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Geometry for H2OHCOOH (Water formic acid dimer 2) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1-3H INChIKey=PCNCOKRQLSLTAM-UHFFFAOYSA-N

B3LYPultrafine_cp_opt/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.7874 0.3917 0.0001   1.7894 -0.3821 0.0001
O2 2.4565 -0.3127 0.0002   2.4548 0.3259 0.0002
O3 -0.1755 0.8774 -0.0001   -0.1708 -0.8783 -0.0000
H4 3.3164 0.1225 0.0001   3.3170 -0.1048 0.0001
C5 -0.7190 -0.2073 -0.0000   -0.7201 0.2035 -0.0001
O6 -2.0468 -0.3884 -0.0001   -2.0489 0.3774 -0.0001
H7 -0.1911 -1.1686 0.0000   -0.1974 1.1675 -0.0000
H8 -2.4727 0.4879 -0.0002   -2.4700 -0.5012 -0.0001
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9716 2.0220 1.5525 2.5769 3.9128 2.5197 4.2611
O2 0.9716 2.8886 0.9638 3.1772 4.5040 2.7825 4.9938
O3 2.0220 2.8886 3.5725 1.2133 2.2593 2.0461 2.3300
H4 1.5525 0.9638 3.5725 4.0488 5.3875 3.7376 5.8006
C5 2.5769 3.1772 1.2133 4.0488 1.3402 1.0967 1.8865
O6 3.9128 4.5040 2.2593 5.3875 1.3402 2.0131 0.9743
H7 2.5197 2.7825 2.0461 3.7376 1.0967 2.0131 2.8195
H8 4.2611 4.9938 2.3300 5.8006 1.8865 0.9743 2.8195
Maximum atom distance is 5.8006Å between atoms H4 and H8.
picture of Water formic acid dimer 2
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 O6 124.378
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 106.679 H1 O3 C5 102.714
O2 H1 O3 147.425 O3 C5 H7 124.615
C5 O6 H8 108.151 O6 C5 H7 111.006

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