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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 H2OH2CO (water formaldehyde dimer)
1A C1
1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N
HF_cp/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.1622 |
-0.3864 |
-0.0002 |
| O2 |
1.9184 |
0.1788 |
-0.0004 |
| O3 |
-0.9406 |
-0.6508 |
-0.0001 |
| H4 |
2.6731 |
-0.3803 |
0.0025 |
| C5 |
-1.4010 |
0.4362 |
0.0001 |
| H6 |
-0.7712 |
1.3263 |
0.0006 |
| H7 |
-2.4800 |
0.5989 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9441 |
2.1193 |
1.5109 |
2.6920 |
2.5829 |
3.7731 |
| O2 |
0.9441 |
| 2.9769 |
0.9392 |
3.3294 |
2.9241 |
4.4184 |
| O3 |
2.1193 |
2.9769 |
| 3.6237 |
1.1805 |
1.9844 |
1.9828 |
| H4 |
1.5109 |
0.9392 |
3.6237 |
| 4.1551 |
3.8438 |
5.2453 |
| C5 |
2.6920 |
3.3294 |
1.1805 |
4.1551 |
|
1.0905 |
1.0912 |
| H6 |
2.5829 |
2.9241 |
1.9844 |
3.8438 |
1.0905 |
| 1.8573 |
| H7 |
3.7731 |
4.4184 |
1.9828 |
5.2453 |
1.0912 |
1.8573 |
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Maximum atom distance is 5.2453Å
between atoms H4 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.