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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
B97D3/TZVP
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0922 |
-0.3925 |
-0.0738 |
|
-1.1037 |
-0.3540 |
-0.0949 |
| O2 |
1.8893 |
0.1654 |
-0.0687 |
|
-1.8813 |
0.2308 |
-0.0947 |
| O3 |
-0.9189 |
-0.6704 |
-0.0126 |
|
0.8956 |
-0.7013 |
-0.0074 |
| H4 |
2.5025 |
-0.2926 |
0.5185 |
|
-2.5186 |
-0.2130 |
0.4775 |
| C5 |
-1.3654 |
0.4557 |
0.0216 |
|
1.3797 |
0.4084 |
0.0476 |
| H6 |
-0.7040 |
1.3466 |
0.0535 |
|
0.7486 |
1.3210 |
0.0808 |
| H7 |
-2.4611 |
0.6441 |
0.0228 |
|
2.4810 |
0.5592 |
0.0675 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9729 |
2.0311 |
1.5328 |
2.6017 |
2.5034 |
3.7027 |
| O2 |
0.9729 |
| 2.9304 |
0.9647 |
3.2689 |
2.8522 |
4.3776 |
| O3 |
2.0311 |
2.9304 |
| 3.4829 |
1.2119 |
2.0295 |
2.0268 |
| H4 |
1.5328 |
0.9647 |
3.4829 |
| 3.9709 |
3.6311 |
5.0755 |
| C5 |
2.6017 |
3.2689 |
1.2119 |
3.9709 |
|
1.1100 |
1.1118 |
| H6 |
2.5034 |
2.8522 |
2.0295 |
3.6311 |
1.1100 |
| 1.8926 |
| H7 |
3.7027 |
4.3776 |
2.0268 |
5.0755 |
1.1118 |
1.8926 |
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Maximum atom distance is 5.0755Å
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 |
104.577 |
|
H1 |
O3 |
C5 |
103.803 |
|
O2 |
H1 |
O3 |
152.804 |
|
O3 |
C5 |
H6 |
121.802 |
|
O3 |
C5 |
H7 |
121.378 |
|
H6 |
C5 |
H7 |
116.820 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.