|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2OH2CO (water formaldehyde dimer)
1A C1
1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N
B3LYP_cp/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.0726 |
-0.3694 |
-0.0058 |
| O2 |
1.8640 |
0.1903 |
-0.0128 |
| O3 |
-0.8865 |
-0.6619 |
-0.0032 |
| H4 |
2.6080 |
-0.4091 |
0.0872 |
| C5 |
-1.3784 |
0.4378 |
0.0048 |
| H6 |
-0.7577 |
1.3487 |
0.0174 |
| H7 |
-2.4728 |
0.5765 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9693 |
1.9807 |
1.5387 |
2.5805 |
2.5104 |
3.6694 |
| O2 |
0.9693 |
| 2.8794 |
0.9606 |
3.2518 |
2.8663 |
4.3539 |
| O3 |
1.9807 |
2.8794 |
| 3.5047 |
1.2047 |
2.0148 |
2.0125 |
| H4 |
1.5387 |
0.9606 |
3.5047 |
| 4.0761 |
3.7976 |
5.1762 |
| C5 |
2.5805 |
3.2518 |
1.2047 |
4.0761 |
|
1.1023 |
1.1032 |
| H6 |
2.5104 |
2.8663 |
2.0148 |
3.7976 |
1.1023 |
| 1.8809 |
| H7 |
3.6694 |
4.3539 |
2.0125 |
5.1762 |
1.1032 |
1.8809 |
|
Maximum atom distance is 5.1762Å
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.