|
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/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.0736 |
-0.3652 |
-0.0071 |
| O2 |
1.8669 |
0.1900 |
-0.0130 |
| O3 |
-0.8878 |
-0.6609 |
-0.0034 |
| H4 |
2.6067 |
-0.4124 |
0.0904 |
| C5 |
-1.3798 |
0.4369 |
0.0050 |
| H6 |
-0.7599 |
1.3484 |
0.0169 |
| H7 |
-2.4743 |
0.5753 |
0.0012 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9683 |
1.9836 |
1.5369 |
2.5813 |
2.5098 |
3.6705 |
| O2 |
0.9683 |
| 2.8832 |
0.9596 |
3.2562 |
2.8711 |
4.3584 |
| O3 |
1.9836 |
2.8832 |
| 3.5047 |
1.2031 |
2.0135 |
2.0113 |
| H4 |
1.5369 |
0.9596 |
3.5047 |
| 4.0769 |
3.8000 |
5.1769 |
| C5 |
2.5813 |
3.2562 |
1.2031 |
4.0769 |
|
1.1024 |
1.1032 |
| H6 |
2.5098 |
2.8711 |
2.0135 |
3.8000 |
1.1024 |
| 1.8808 |
| H7 |
3.6705 |
4.3584 |
2.0113 |
5.1769 |
1.1032 |
1.8808 |
|
Maximum atom distance is 5.1769Å
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.