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

PBEPBEultrafine/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.4453 0.9513 -0.0047   -0.4294 0.9586 -0.0031
O2 -0.5490 1.1453 0.0053   0.5681 1.1359 0.0044
O3 1.8550 -0.0076 -0.0926   -1.8562 0.0235 0.0600
C4 -1.1875 -0.0282 0.0097   1.1868 -0.0480 0.0112
O5 -0.6574 -1.1401 0.0035   0.6382 -1.1510 0.0080
H6 -2.2854 0.1166 0.0208   2.2871 0.0783 0.0193
H7 2.5022 -0.0736 0.6309   -2.4916 -0.0318 -0.6748
H8 1.2739 -0.8059 -0.0345   -1.2876 -0.7844 0.0121
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 1.0132 1.7072 1.9041 2.3643 2.8556 2.3843 1.9429
O2 1.0132 2.6680 1.3359 2.2879 2.0183 3.3447 2.6705
O3 1.7072 2.6680 3.0443 2.7575 4.1439 0.9730 0.9891
C4 1.9041 1.3359 3.0443 1.2319 1.1075 3.7419 2.5817
O5 2.3643 2.2879 2.7575 1.2319 2.0567 3.3932 1.9603
H6 2.8556 2.0183 4.1439 1.1075 2.0567 4.8301 3.6773
H7 2.3843 3.3447 0.9730 3.7419 3.3932 4.8301 1.5773
H8 1.9429 2.6705 0.9891 2.5817 1.9603 3.6773 1.5773
Maximum atom distance is 4.8301Å 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 125.960
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 107.511 H1 O3 H7 123.299
H1 O3 H8 88.001 O2 H1 O3 156.707
O2 C4 H6 111.041 O5 C4 H6 122.999
H7 O3 H8 107.002

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