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 HCOOHH2O (Formic acid water dimer) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N

CCSD(T)_cp/6-31G*


Point group is C1
Atom Internal
x (Å) y (Å) z (Å)
H1 0.4012 0.9623 -0.0421
O2 -0.5789 1.1417 -0.0025
O3 1.9259 -0.0016 -0.0908
C4 -1.2062 -0.0369 0.0178
O5 -0.6726 -1.1381 -0.0018
H6 -2.2965 0.1026 0.0572
H7 2.3907 -0.0690 0.7605
H8 1.3460 -0.7909 -0.1216
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9972 1.8044 1.8936 2.3594 2.8331 2.3803 1.9932
O2 0.9972 2.7548 1.3353 2.2818 2.0083 3.2965 2.7303
O3 1.8044 2.7548 3.1341 2.8375 4.2262 0.9723 0.9799
C4 1.8936 1.3353 3.1341 1.2239 1.0999 3.6729 2.6649
O5 2.3594 2.2818 2.8375 1.2239 2.0445 3.3329 2.0517
H6 2.8331 2.0083 4.2262 1.0999 2.0445 4.7428 3.7547
H7 2.3803 3.2965 0.9723 3.6729 3.3329 4.7428 1.5462
H8 1.9932 2.7303 0.9799 2.6649 2.0517 3.7547 1.5462
Maximum atom distance is 4.7428Å 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
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle

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