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 H2OHCOOH (Water formic acid dimer 2) 1A C1

1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1-3H INChIKey=PCNCOKRQLSLTAM-UHFFFAOYSA-N

TPSSh/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 -1.8355 0.4366 -0.1234   1.8354 0.4422 0.1029
O2 -2.4609 -0.2999 -0.0814   2.4624 -0.2929 0.0597
O3 0.2219 0.9325 -0.0035   -0.2244 0.9320 -0.0005
H4 -3.0136 -0.1160 0.6834   3.0072 -0.1126 -0.7116
C5 0.6937 -0.1769 0.0020   -0.6932 -0.1788 0.0058
O6 2.0018 -0.4515 0.0124   -2.0006 -0.4569 0.0098
H7 0.0996 -1.0974 -0.0051   -0.0966 -1.0976 0.0131
H8 2.4855 0.3896 0.0127   -2.4866 0.3830 0.0086
Atom - Atom Distances (Å)
  H1 O2 O3 H4 C5 O6 H7 H8
H1 0.9671 2.1198 1.5311 2.6055 3.9411 2.4722 4.3234
O2 0.9671 2.9534 0.9614 3.1581 4.4663 2.6829 4.9952
O3 2.1198 2.9534 3.4699 1.2056 2.2547 2.0336 2.3278
H4 1.5311 0.9614 3.4699 3.7699 5.0712 3.3360 5.5629
C5 2.6055 3.1581 1.2056 3.7699 1.3367 1.0955 1.8793
O6 3.9411 4.4663 2.2547 5.0712 1.3367 2.0089 0.9704
H7 2.4722 2.6829 2.0336 3.3360 1.0955 2.0089 2.8114
H8 4.3234 4.9952 2.3278 5.5629 1.8793 0.9704 2.8114
Maximum atom distance is 5.5629Å between atoms H4 and H8.
picture of Water formic acid dimer 2
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
O3 C5 O6 124.891
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 H4 105.111 H1 O3 C5 99.480
O2 H1 O3 143.455 O3 C5 H7 124.124
C5 O6 H8 108.046 O6 C5 H7 110.985

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