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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
MP2_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.0370 |
-0.4321 |
-0.0001 |
| O2 |
1.7912 |
0.1763 |
-0.0005 |
| O3 |
-0.9185 |
-0.6855 |
-0.0001 |
| H4 |
2.5662 |
-0.3908 |
0.0030 |
| C5 |
-1.2806 |
0.4767 |
0.0002 |
| H6 |
-0.5539 |
1.2993 |
0.0007 |
| H7 |
-2.3472 |
0.7373 |
-0.0001 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9690 |
1.9718 |
1.5297 |
2.4894 |
2.3513 |
3.5806 |
| O2 |
0.9690 |
| 2.8434 |
0.9604 |
3.0864 |
2.6001 |
4.1762 |
| O3 |
1.9718 |
2.8434 |
| 3.4971 |
1.2173 |
2.0181 |
2.0164 |
| H4 |
1.5297 |
0.9604 |
3.4971 |
| 3.9434 |
3.5484 |
5.0412 |
| C5 |
2.4894 |
3.0864 |
1.2173 |
3.9434 |
|
1.0977 |
1.0980 |
| H6 |
2.3513 |
2.6001 |
2.0181 |
3.5484 |
1.0977 |
| 1.8793 |
| H7 |
3.5806 |
4.1762 |
2.0164 |
5.0412 |
1.0980 |
1.8793 |
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Maximum atom distance is 5.0412Å
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.