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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)/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0686 |
-0.4845 |
-0.0738 |
|
1.0508 |
-0.5242 |
-0.0573 |
| O2 |
1.8347 |
0.1186 |
-0.0961 |
|
1.8391 |
0.0498 |
-0.0681 |
| O3 |
-0.9706 |
-0.6887 |
-0.0028 |
|
-0.9956 |
-0.6519 |
-0.0173 |
| H4 |
2.3306 |
-0.0987 |
0.7097 |
|
2.3142 |
-0.1851 |
0.7452 |
| C5 |
-1.2550 |
0.5034 |
0.0172 |
|
-1.2354 |
0.5500 |
-0.0021 |
| H6 |
-0.4737 |
1.2818 |
0.0334 |
|
-0.4258 |
1.2987 |
0.0258 |
| H7 |
-2.3080 |
0.8416 |
0.0180 |
|
-2.2749 |
0.9274 |
-0.0175 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9752 |
2.0507 |
1.5346 |
2.5266 |
2.3474 |
3.6289 |
| O2 |
0.9752 |
| 2.9207 |
0.9707 |
3.1156 |
2.5881 |
4.2068 |
| O3 |
2.0507 |
2.9207 |
| 3.4284 |
1.2257 |
2.0325 |
2.0324 |
| H4 |
1.5346 |
0.9707 |
3.4284 |
| 3.7011 |
3.1979 |
4.7832 |
| C5 |
2.5266 |
3.1156 |
1.2257 |
3.7011 |
|
1.1031 |
1.1060 |
| H6 |
2.3474 |
2.5881 |
2.0325 |
3.1979 |
1.1031 |
| 1.8865 |
| H7 |
3.6289 |
4.2068 |
2.0324 |
4.7832 |
1.1060 |
1.8865 |
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Maximum atom distance is 4.7832Å
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 |
104.117 |
|
H1 |
O3 |
C5 |
97.726 |
|
O2 |
H1 |
O3 |
147.513 |
|
O3 |
C5 |
H6 |
121.486 |
|
O3 |
C5 |
H7 |
121.220 |
|
H6 |
C5 |
H7 |
117.294 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.