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

MP2/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 0.7319 0.4244 -0.0030   -0.7207 0.4431 -0.0104
O2 -0.1877 0.7553 -0.0009   0.2071 0.7502 0.0043
O3 2.4101 -0.2369 0.0005   -2.4152 -0.1747 -0.0300
C4 -1.0247 -0.2939 -0.0010   1.0167 -0.3202 0.0105
O5 -2.2231 -0.1813 0.0014   2.2176 -0.2385 0.0280
H6 -0.5073 -1.2640 -0.0036   0.4746 -1.2766 -0.0022
H7 2.9678 -0.0497 -0.7615   -2.9584 0.0295 -0.7981
H8 2.9614 -0.0450 0.7659   -2.9709 0.0286 0.7293
Atom - Atom Distances (Å)
  H1 O2 O3 C4 O5 H6 H7 H8
H1 0.9773 1.8038 1.8978 3.0165 2.0944 2.4081 2.4047
O2 0.9773 2.7809 1.3422 2.2406 2.0445 3.3442 3.3385
O3 1.8038 2.7809 3.4353 4.6336 3.0930 0.9626 0.9626
C4 1.8978 1.3422 3.4353 1.2037 1.0995 4.0715 4.0668
O5 3.0165 2.2406 4.6336 1.2037 2.0289 5.2483 5.2424
H6 2.0944 2.0445 3.0930 1.0995 2.0289 3.7583 3.7564
H7 2.4081 3.3442 0.9626 4.0715 5.2483 3.7583 1.5274
H8 2.4047 3.3385 0.9626 4.0668 5.2424 3.7564 1.5274
Maximum atom distance is 5.2483Å between atoms O5 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 123.212
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 O2 C4 108.788 H1 O3 H7 117.783
H1 O3 H8 117.475 O2 H1 O3 178.270
O2 C4 H6 113.349 O5 C4 H6 123.439
H7 O3 H8 105.002

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