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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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.0418 |
-0.4281 |
-0.0002 |
| O2 |
1.7951 |
0.1764 |
-0.0007 |
| O3 |
-0.9177 |
-0.6829 |
-0.0001 |
| H4 |
2.5666 |
-0.3906 |
0.0047 |
| C5 |
-1.2851 |
0.4735 |
0.0003 |
| H6 |
-0.5635 |
1.3006 |
0.0011 |
| H7 |
-2.3531 |
0.7289 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9659 |
1.9760 |
1.5253 |
2.4954 |
2.3590 |
3.5866 |
| O2 |
0.9659 |
| 2.8457 |
0.9575 |
3.0945 |
2.6128 |
4.1848 |
| O3 |
1.9760 |
2.8457 |
| 3.4966 |
1.2133 |
2.0148 |
2.0133 |
| H4 |
1.5253 |
0.9575 |
3.4966 |
| 3.9475 |
3.5577 |
5.0455 |
| C5 |
2.4954 |
3.0945 |
1.2133 |
3.9475 |
|
1.0977 |
1.0981 |
| H6 |
2.3590 |
2.6128 |
2.0148 |
3.5577 |
1.0977 |
| 1.8787 |
| H7 |
3.5866 |
4.1848 |
2.0133 |
5.0455 |
1.0981 |
1.8787 |
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Maximum atom distance is 5.0455Å
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.