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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
PBEPBEultrafine/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.0227 |
-0.4967 |
-0.1322 |
|
1.0013 |
0.5386 |
-0.1322 |
| O2 |
1.8018 |
0.1054 |
-0.0990 |
|
1.8046 |
-0.0306 |
-0.0990 |
| O3 |
-0.9470 |
-0.6873 |
0.0031 |
|
-0.9746 |
0.6475 |
0.0032 |
| H4 |
2.1301 |
-0.0184 |
0.8125 |
|
2.1276 |
0.1067 |
0.8125 |
| C5 |
-1.2167 |
0.5048 |
0.0100 |
|
-1.1948 |
-0.5548 |
0.0101 |
| H6 |
-0.4149 |
1.2797 |
-0.0071 |
|
-0.3615 |
-1.2958 |
-0.0071 |
| H7 |
-2.2760 |
0.8620 |
0.0331 |
|
-2.2383 |
-0.9556 |
0.0332 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9851 |
1.9835 |
1.5322 |
2.4573 |
2.2886 |
3.5714 |
| O2 |
0.9851 |
| 2.8626 |
0.9767 |
3.0468 |
2.5102 |
4.1494 |
| O3 |
1.9835 |
2.8626 |
| 3.2513 |
1.2223 |
2.0377 |
2.0415 |
| H4 |
1.5322 |
0.9767 |
3.2513 |
| 3.4813 |
2.9722 |
4.5603 |
| C5 |
2.4573 |
3.0468 |
1.2223 |
3.4813 |
|
1.1152 |
1.1181 |
| H6 |
2.2886 |
2.5102 |
2.0377 |
2.9722 |
1.1152 |
| 1.9078 |
| H7 |
3.5714 |
4.1494 |
2.0415 |
4.5603 |
1.1181 |
1.9078 |
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Maximum atom distance is 4.5603Å
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 |
102.702 |
|
H1 |
O3 |
C5 |
97.227 |
|
O2 |
H1 |
O3 |
147.326 |
|
O3 |
C5 |
H6 |
121.259 |
|
O3 |
C5 |
H7 |
121.385 |
|
H6 |
C5 |
H7 |
117.356 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.