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

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

B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 1.8484 0.4863 -0.1762   1.8546 0.4672 -0.1619
O2 2.3821 -0.3206 -0.0945   2.3799 -0.3434 -0.0640
O3 -0.2489 0.9505 0.0103   -0.2402 0.9528 -0.0045
H4 2.7323 -0.2749 0.8078   2.7207 -0.2894 0.8414
H5 -0.9888 1.5888 0.0015   -0.9740 1.5976 -0.0296
C6 -0.7994 -0.2921 0.0034   -0.8021 -0.2848 -0.0018
O7 -1.9834 -0.5062 0.0027   -1.9879 -0.4881 -0.0128
H8 0.0068 -1.0366 -0.0017   -0.0028 -1.0366 0.0115
Atom - Atom Distances (Å)
  H1 O2 O3 H4 H5 C6 O7 H8
H1 0.9709 2.1561 1.5262 3.0490 2.7657 3.9623 2.3961
O2 0.9709 2.9239 0.9690 3.8753 3.1831 4.3705 2.4826
O3 2.1561 2.9239 3.3205 0.9772 1.3591 2.2651 2.0036
H4 1.5262 0.9690 3.3205 4.2392 3.6223 4.7896 2.9435
H5 3.0490 3.8753 0.9772 4.2392 1.8905 2.3192 2.8079
C6 2.7657 3.1831 1.3591 3.6223 1.8905 1.2032 1.0974
O7 3.9623 4.3705 2.2651 4.7896 2.3192 1.2032 2.0597
H8 2.3961 2.4826 2.0036 2.9435 2.8079 1.0974 2.0597
Maximum atom distance is 4.7896Å between atoms H4 and O7.
picture of Water formic acid dimer 1
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C6 O7 124.143
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 103.763 H1 O3 H5 151.200
H1 O3 C6 101.344 O2 H1 O3 134.936
O3 C6 H8 108.830 H5 O3 C6 106.890
O7 C6 H8 127.027

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