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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
B3LYP_cp/6-31G*
Point group is C1
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| H1 |
1.0450 |
-0.4817 |
-0.1337 |
| O2 |
1.8143 |
0.1158 |
-0.0950 |
| O3 |
-0.9428 |
-0.6812 |
-0.0001 |
| H4 |
2.2016 |
-0.0653 |
0.7740 |
| C5 |
-1.2414 |
0.4942 |
0.0134 |
| H6 |
-0.4705 |
1.2848 |
0.0024 |
| H7 |
-2.2994 |
0.8204 |
0.0375 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9749 |
2.0022 |
1.5281 |
2.4903 |
2.3315 |
3.5929 |
| O2 |
0.9749 |
| 2.8715 |
0.9685 |
3.0809 |
2.5683 |
4.1756 |
| O3 |
2.0022 |
2.8715 |
| 3.2964 |
1.2128 |
2.0220 |
2.0240 |
| H4 |
1.5281 |
0.9685 |
3.2964 |
| 3.5702 |
3.0917 |
4.6460 |
| C5 |
2.4903 |
3.0809 |
1.2128 |
3.5702 |
|
1.1043 |
1.1074 |
| H6 |
2.3315 |
2.5683 |
2.0220 |
3.0917 |
1.1043 |
| 1.8872 |
| H7 |
3.5929 |
4.1756 |
2.0240 |
4.6460 |
1.1074 |
1.8872 |
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Maximum atom distance is 4.6460Å
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.