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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
CCSD(T)_cp_opt/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1254 |
-0.3922 |
-0.0000 |
|
1.1091 |
0.4362 |
-0.0000 |
| O2 |
1.9114 |
0.1836 |
-0.0000 |
|
1.9172 |
-0.1082 |
-0.0001 |
| O3 |
-0.9617 |
-0.6848 |
0.0000 |
|
-0.9879 |
0.6464 |
0.0000 |
| H4 |
2.6591 |
-0.4344 |
0.0001 |
|
2.6399 |
0.5388 |
0.0000 |
| C5 |
-1.3734 |
0.4678 |
0.0000 |
|
-1.3539 |
-0.5215 |
0.0000 |
| H6 |
-0.6857 |
1.3335 |
0.0002 |
|
-0.6327 |
-1.3595 |
0.0003 |
| H7 |
-2.4561 |
0.6961 |
-0.0003 |
|
-2.4268 |
-0.7922 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9743 |
2.1075 |
1.5342 |
2.6427 |
2.5017 |
3.7432 |
| O2 |
0.9743 |
| 3.0014 |
0.9700 |
3.2971 |
2.8403 |
4.3975 |
| O3 |
2.1075 |
3.0014 |
| 3.6294 |
1.2239 |
2.0371 |
2.0347 |
| H4 |
1.5342 |
0.9700 |
3.6294 |
| 4.1322 |
3.7833 |
5.2386 |
| C5 |
2.6427 |
3.2971 |
1.2239 |
4.1322 |
|
1.1057 |
1.1065 |
| H6 |
2.5017 |
2.8403 |
2.0371 |
3.7833 |
1.1057 |
| 1.8816 |
| H7 |
3.7432 |
4.3975 |
2.0347 |
5.2386 |
1.1065 |
1.8816 |
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Maximum atom distance is 5.2386Å
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 |
|
H1 |
O2 |
H4 |
104.198 |
|
H1 |
O3 |
C5 |
101.680 |
|
O2 |
H1 |
O3 |
151.753 |
|
O3 |
C5 |
H6 |
121.879 |
|
O3 |
C5 |
H7 |
121.569 |
|
H6 |
C5 |
H7 |
116.552 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.