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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
MP2_cp/6-31+G**
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
-1.0716 |
-0.4546 |
-0.0001 |
| O2 |
-1.8093 |
0.1747 |
-0.0002 |
| O3 |
0.9291 |
-0.6903 |
-0.0000 |
| H4 |
-2.6132 |
-0.3544 |
0.0012 |
| C5 |
1.2979 |
0.4816 |
0.0001 |
| H6 |
0.5756 |
1.3057 |
0.0004 |
| H7 |
2.3640 |
0.7380 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9697 |
2.0146 |
1.5448 |
2.5477 |
2.4108 |
3.6367 |
| O2 |
0.9697 |
| 2.8718 |
0.9624 |
3.1223 |
2.6395 |
4.2112 |
| O3 |
2.0146 |
2.8718 |
| 3.5581 |
1.2285 |
2.0270 |
2.0246 |
| H4 |
1.5448 |
0.9624 |
3.5581 |
| 3.9994 |
3.5950 |
5.0956 |
| C5 |
2.5477 |
3.1223 |
1.2285 |
3.9994 |
|
1.0958 |
1.0965 |
| H6 |
2.4108 |
2.6395 |
2.0270 |
3.5950 |
1.0958 |
| 1.8763 |
| H7 |
3.6367 |
4.2112 |
2.0246 |
5.0956 |
1.0965 |
1.8763 |
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Maximum atom distance is 5.0956Å
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.