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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

MP2/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4046 0.9673 0.0332   -0.3850 0.9751 -0.0382
O2 -0.5663 1.1339 0.0115   0.5885 1.1226 -0.0039
O3 1.8868 0.0163 -0.0711   -1.8869 0.0534 0.0468
C4 -1.1922 -0.0349 -0.0035   1.1911 -0.0583 0.0189
O5 -0.6747 -1.1354 0.0250   0.6525 -1.1484 -0.0166
H6 -2.2770 0.1146 -0.0419   2.2781 0.0699 0.0713
H7 2.4836 -0.2301 0.6358   -2.4793 -0.1813 -0.6679
H8 1.3753 -0.7610 -0.3292   -1.3941 -0.7339 0.3112
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9853 1.7642 1.8856 2.3636 2.8149 2.4738 2.0152
O2 0.9853 2.6969 1.3260 2.2719 1.9921 3.3989 2.7343
O3 1.7642 2.6969 3.0802 2.8102 4.1651 0.9574 0.9657
C4 1.8856 1.3260 3.0802 1.2164 1.0958 3.7361 2.6880
O5 2.3636 2.2719 2.8102 1.2164 2.0334 3.3418 2.1137
H6 2.8149 1.9921 4.1651 1.0958 2.0334 4.8210 3.7668
H7 2.4738 3.3989 0.9574 3.7361 3.3418 4.8210 1.5626
H8 2.0152 2.7343 0.9657 2.6880 2.1137 3.7668 1.5626
Maximum atom distance is 4.8210Å 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 126.611
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.444 H1 O3 H7 128.229
H1 O3 H8 90.268 O2 H1 O3 156.594
O2 C4 H6 110.330 O5 C4 H6 123.059
H7 O3 H8 108.684

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