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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
HF_cp_opt/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.1643 |
-0.4231 |
-0.0000 |
|
-1.1525 |
0.4543 |
-0.0000 |
| O2 |
-1.9000 |
0.1735 |
-0.0001 |
|
-1.9040 |
-0.1223 |
-0.0000 |
| O3 |
0.9522 |
-0.6608 |
-0.0000 |
|
0.9696 |
0.6349 |
-0.0000 |
| H4 |
-2.6868 |
-0.3449 |
0.0003 |
|
-2.6765 |
0.4171 |
0.0003 |
| C5 |
1.3779 |
0.4505 |
0.0000 |
|
1.3652 |
-0.4874 |
0.0000 |
| H6 |
0.7157 |
1.3161 |
0.0001 |
|
0.6800 |
-1.3349 |
0.0001 |
| H7 |
2.4509 |
0.6467 |
-0.0000 |
|
2.4326 |
-0.7125 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9472 |
2.1298 |
1.5244 |
2.6881 |
2.5611 |
3.7702 |
| O2 |
0.9472 |
| 2.9716 |
0.9422 |
3.2895 |
2.8543 |
4.3765 |
| O3 |
2.1298 |
2.9716 |
| 3.6526 |
1.1900 |
1.9910 |
1.9889 |
| H4 |
1.5244 |
0.9422 |
3.6526 |
| 4.1417 |
3.7862 |
5.2325 |
| C5 |
2.6881 |
3.2895 |
1.1900 |
4.1417 |
|
1.0899 |
1.0908 |
| H6 |
2.5611 |
2.8543 |
1.9910 |
3.7862 |
1.0899 |
| 1.8598 |
| H7 |
3.7702 |
4.3765 |
1.9889 |
5.2325 |
1.0908 |
1.8598 |
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Maximum atom distance is 5.2325Å
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 |
107.576 |
|
H1 |
O3 |
C5 |
104.554 |
|
O2 |
H1 |
O3 |
147.366 |
|
O3 |
C5 |
H6 |
121.623 |
|
O3 |
C5 |
H7 |
121.326 |
|
H6 |
C5 |
H7 |
117.052 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.