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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
QCISD/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0903 |
-0.5068 |
-0.1555 |
|
-1.1079 |
-0.4628 |
-0.1678 |
| O2 |
1.8385 |
0.1058 |
-0.0941 |
|
-1.8317 |
0.1789 |
-0.1136 |
| O3 |
-0.9734 |
-0.6848 |
0.0022 |
|
0.9453 |
-0.7230 |
0.0117 |
| H4 |
2.1324 |
-0.0268 |
0.8158 |
|
-2.1404 |
0.0573 |
0.7928 |
| C5 |
-1.2362 |
0.5039 |
0.0086 |
|
1.2551 |
0.4543 |
0.0225 |
| H6 |
-0.4352 |
1.2756 |
-0.0277 |
|
0.4859 |
1.2573 |
-0.0213 |
| H7 |
-2.2908 |
0.8671 |
0.0510 |
|
2.3228 |
0.7753 |
0.0767 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9689 |
2.0774 |
1.5031 |
2.5419 |
2.3496 |
3.6554 |
| O2 |
0.9689 |
| 2.9225 |
0.9653 |
3.1021 |
2.5579 |
4.2014 |
| O3 |
2.0774 |
2.9225 |
| 3.2773 |
1.2174 |
2.0332 |
2.0363 |
| H4 |
1.5031 |
0.9653 |
3.2773 |
| 3.5044 |
3.0001 |
4.5769 |
| C5 |
2.5419 |
3.1021 |
1.2174 |
3.5044 |
|
1.1129 |
1.1162 |
| H6 |
2.3496 |
2.5579 |
2.0332 |
3.0001 |
1.1129 |
| 1.9016 |
| H7 |
3.6554 |
4.2014 |
2.0363 |
4.5769 |
1.1162 |
1.9016 |
|
Maximum atom distance is 4.5769Å
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 |
102.001 |
|
H1 |
O3 |
C5 |
97.537 |
|
O2 |
H1 |
O3 |
144.735 |
|
O3 |
C5 |
H6 |
121.438 |
|
O3 |
C5 |
H7 |
121.462 |
|
H6 |
C5 |
H7 |
117.100 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.