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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
MP2_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
0.3953 |
0.9793 |
0.0327 |
| O2 |
-0.5888 |
1.1403 |
0.0129 |
| O3 |
1.8855 |
0.0319 |
-0.0757 |
| C4 |
-1.1912 |
-0.0479 |
-0.0032 |
| O5 |
-0.6478 |
-1.1454 |
0.0226 |
| H6 |
-2.2795 |
0.0798 |
-0.0395 |
| H7 |
2.4832 |
-0.2261 |
0.6415 |
| H8 |
1.3567 |
-0.7599 |
-0.2945 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
C4 |
O5 |
H6 |
H7 |
H8 |
| H1 |
|
0.9974 |
1.7692 |
1.8903 |
2.3669 |
2.8229 |
2.4865 |
2.0140 |
| O2 |
0.9974 |
| 2.7127 |
1.3322 |
2.2864 |
1.9964 |
3.4204 |
2.7368 |
| O3 |
1.7692 |
2.7127 |
| 3.0786 |
2.7952 |
4.1654 |
0.9686 |
0.9770 |
| C4 |
1.8903 |
1.3322 |
3.0786 |
|
1.2249 |
1.0964 |
3.7347 |
2.6614 |
| O5 |
2.3669 |
2.2864 |
2.7952 |
1.2249 |
| 2.0415 |
3.3213 |
2.0656 |
| H6 |
2.8229 |
1.9964 |
4.1654 |
1.0964 |
2.0415 |
| 4.8208 |
3.7406 |
| H7 |
2.4865 |
3.4204 |
0.9686 |
3.7347 |
3.3213 |
4.8208 |
|
1.5589 |
| H8 |
2.0140 |
2.7368 |
0.9770 |
2.6614 |
2.0656 |
3.7406 |
1.5589 |
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Maximum atom distance is 4.8208Å
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.