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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4682 0.9342 -0.0443   -0.4515 0.9427 0.0375
O2 -0.5341 1.1467 -0.0039   0.5549 1.1367 0.0115
O3 1.8501 -0.0163 -0.0951   -1.8512 0.0177 0.0685
C4 -1.1679 -0.0239 0.0175   1.1674 -0.0454 -0.0007
O5 -0.6448 -1.1398 -0.0020   0.6237 -1.1515 0.0113
H6 -2.2664 0.1211 0.0581   2.2689 0.0794 -0.0255
H7 2.2319 -0.0602 0.8049   -2.2209 -0.0194 -0.8369
H8 1.2043 -0.7760 -0.1160   -1.2199 -0.7537 0.0986
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0253 1.6780 1.8970 2.3542 2.8548 2.1956 1.8633
O2 1.0253 2.6543 1.3314 2.2893 2.0142 3.1243 2.5945
O3 1.6780 2.6543 3.0201 2.7377 4.1216 0.9787 0.9973
C4 1.8970 1.3314 3.0201 1.2326 1.1088 3.4900 2.4922
O5 2.3542 2.2893 2.7377 1.2326 2.0551 3.1768 1.8880
H6 2.8548 2.0142 4.1216 1.1088 2.0551 4.5636 3.5890
H7 2.1956 3.1243 0.9787 3.4900 3.1768 4.5636 1.5545
H8 1.8633 2.5945 0.9973 2.4922 1.8880 3.5890 1.5545
Maximum atom distance is 4.5636Å 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 126.421
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 106.484 H1 O3 H7 108.593
H1 O3 H8 84.198 O2 H1 O3 157.456
O2 C4 H6 110.934 O5 C4 H6 122.646
H7 O3 H8 103.753

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