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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

HF/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 0.3138 0.9835 0.0033   -0.2955 0.9892 0.0003
O2 -0.6330 1.1061 0.0066   0.6532 1.0942 0.0137
O3 1.9885 0.0145 -0.0715   -1.9870 0.0514 -0.0927
C4 -1.2397 -0.0498 0.0054   1.2384 -0.0728 0.0186
O5 -0.7084 -1.1064 0.0041   0.6877 -1.1193 0.0113
H6 -2.3173 0.0738 0.0067   2.3180 0.0308 0.0314
H7 2.7543 -0.0732 0.4659   -2.7600 -0.0222 0.4365
H8 1.5100 -0.7991 -0.0226   -1.5243 -0.7710 -0.0389
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9546 1.9363 1.8658 2.3265 2.7839 2.6994 2.1470
O2 0.9546 2.8408 1.3055 2.2138 1.9755 3.6159 2.8676
O3 1.9363 2.8408 3.2298 2.9216 4.3069 0.9396 0.9452
C4 1.8658 1.3055 3.2298 1.1826 1.0846 4.0205 2.8501
O5 2.3265 2.2138 2.9216 1.1826 1.9953 3.6429 2.2398
H6 2.7839 1.9755 4.3069 1.0846 1.9953 5.0944 3.9257
H7 2.6994 3.6159 0.9396 4.0205 3.6429 5.0944 1.5211
H8 2.1470 2.8676 0.9452 2.8501 2.2398 3.9257 1.5211
Maximum atom distance is 5.0944Å 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 125.610
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 110.318 H1 O3 H7 136.843
H1 O3 H8 89.481 O2 H1 O3 157.240
O2 C4 H6 111.152 O5 C4 H6 123.238
H7 O3 H8 107.619

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