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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

MP2/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.3878 0.9694 0.0025   0.4066 0.9616 0.0069
O2 -0.5855 1.1411 0.0070   -0.5631 1.1523 -0.0014
O3 1.9062 0.0042 -0.0810   1.9068 -0.0331 -0.0560
C4 -1.2159 -0.0378 0.0063   -1.2164 -0.0140 -0.0096
O5 -0.6792 -1.1401 0.0048   -0.7014 -1.1266 -0.0033
H6 -2.2984 0.1040 0.0080   -2.2958 0.1489 -0.0222
H7 2.6593 -0.0571 0.5172   2.6507 -0.1086 0.5520
H8 1.4148 -0.8310 -0.0126   1.3983 -0.8585 0.0065
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9883 1.8012 1.8937 2.3640 2.8221 2.5453 2.0727
O2 0.9883 2.7402 1.3368 2.2831 2.0024 3.4964 2.8090
O3 1.8012 2.7402 3.1236 2.8287 4.2067 0.9637 0.9715
C4 1.8937 1.3368 3.1236 1.2260 1.0918 3.9087 2.7477
O5 2.3640 2.2831 2.8287 1.2260 2.0419 3.5470 2.1168
H6 2.8221 2.0024 4.2067 1.0918 2.0419 4.9864 3.8291
H7 2.5453 3.4964 0.9637 3.9087 3.5470 4.9864 1.5583
H8 2.0727 2.8090 0.9715 2.7477 2.1168 3.8291 1.5583
Maximum atom distance is 4.9864Å 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 125.907
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.130 H1 O3 H7 131.612
H1 O3 H8 91.773 O2 H1 O3 157.445
O2 C4 H6 110.674 O5 C4 H6 123.419
H7 O3 H8 107.271

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