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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for HCOOHH2O (Formic acid water dimer)
1A C1
1910171554
InChI=1S/CH4O3/c2-1-4-5-3/h1H,3H2 INChIKey=BPUQYVNUHKNCFS-UHFFFAOYSA-N
PBEPBE_cp/3-21G
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.6484 |
0.8796 |
-0.0629 |
| O2 |
-0.4620 |
1.1637 |
-0.0044 |
| O3 |
1.6861 |
-0.0295 |
-0.0959 |
| C4 |
-1.1186 |
0.0032 |
0.0226 |
| O5 |
-0.5783 |
-1.1514 |
-0.0042 |
| H6 |
-2.2130 |
0.1171 |
0.0722 |
| H7 |
2.1575 |
-0.0675 |
0.7899 |
| H8 |
0.9524 |
-0.8107 |
-0.0982 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
1.1477 |
1.3800 |
1.9743 |
2.3735 |
2.9644 |
1.9752 |
1.7178 |
| O2 |
1.1477 |
| 2.4590 |
1.3336 |
2.3180 |
2.0414 |
3.0014 |
2.4305 |
| O3 |
1.3800 |
2.4590 |
| 2.8075 |
2.5288 |
3.9055 |
1.0041 |
1.0718 |
| C4 |
1.9743 |
1.3336 |
2.8075 |
|
1.2751 |
1.1014 |
3.3655 |
2.2285 |
| O5 |
2.3735 |
2.3180 |
2.5288 |
1.2751 |
| 2.0706 |
3.0479 |
1.5709 |
| H6 |
2.9644 |
2.0414 |
3.9055 |
1.1014 |
2.0706 |
| 4.4329 |
3.3029 |
| H7 |
1.9752 |
3.0014 |
1.0041 |
3.3655 |
3.0479 |
4.4329 |
| 1.6714 |
| H8 |
1.7178 |
2.4305 |
1.0718 |
2.2285 |
1.5709 |
3.3029 |
1.6714 |
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Maximum atom distance is 4.4329Å
between atoms H6 and H7.
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.