return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H4O4 (Formic acid dimer) 1AG C2H

1910171554
InChI=1S/C2H4O4/c1-3-7-5-2-6-8-4-1/h1-2H INChIKey=MWRSLEDBDQCVGX-UHFFFAOYSA-N

BLYP/cc-pVDZ


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.6392 -0.9357 0.0000   -1.8337 -0.4471 0.0000
C2 -1.6392 0.9357 0.0000   1.8337 0.4471 0.0000
O3 1.6392 0.3050 0.0000   -0.9810 -1.3483 0.0000
O4 -1.6392 -0.3050 0.0000   0.9810 1.3483 0.0000
O5 0.5831 -1.7335 0.0000   -1.6150 0.8583 0.0000
O6 -0.5831 1.7335 0.0000   1.6150 -0.8583 0.0000
H7 2.5927 -1.5146 0.0000   -2.9242 -0.6820 0.0000
H8 -2.5927 1.5146 0.0000   2.9242 0.6820 0.0000
H9 0.2805 1.1690 0.0000   0.5997 -1.0419 0.0000
H10 -0.2805 -1.1690 0.0000   -0.5997 1.0419 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8 H9 H10
C1 3.7749 1.2407 3.3385 1.3236 3.4732 1.1154 4.8901 2.5051 1.9338
C2 3.7749 3.3385 1.2407 3.4732 1.3236 4.8901 1.1154 1.9338 2.5051
O3 1.2407 3.3385 3.3347 2.2958 2.6418 2.0543 4.4014 1.6101 2.4203
O4 3.3385 1.2407 3.3347 2.6418 2.2958 4.4014 2.0543 2.4203 1.6101
O5 1.3236 3.4732 2.2958 2.6418 3.6579 2.0214 4.5426 2.9182 1.0318
O6 3.4732 1.3236 2.6418 2.2958 3.6579 4.5426 2.0214 1.0318 2.9182
H7 1.1154 4.8901 2.0543 4.4014 2.0214 4.5426 6.0053 3.5423 2.8939
H8 4.8901 1.1154 4.4014 2.0543 4.5426 2.0214 6.0053 2.8939 3.5423
H9 2.5051 1.9338 1.6101 2.4203 2.9182 1.0318 3.5423 2.8939 2.4043
H10 1.9338 2.5051 2.4203 1.6101 1.0318 2.9182 2.8939 3.5423 2.4043
Maximum atom distance is 6.0053Å between atoms H7 and H8.
picture of Formic acid dimer
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C1 O5 127.069 O4 C2 O6 127.069
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H9 122.451 C1 O5 H10 109.760
C2 O4 H10 122.451 C2 O6 H9 109.760
O3 C1 H7 121.263 O3 H9 O6 179.280
O4 C2 H8 121.263 O4 H10 O5 179.280
O5 C1 H7 111.667 O6 C2 H8 111.667

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