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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_opt/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.0574 |
-0.4441 |
-0.0000 |
|
-1.0372 |
0.4893 |
-0.0000 |
| O2 |
-1.8024 |
0.1748 |
-0.0000 |
|
-1.8082 |
-0.0969 |
-0.0001 |
| O3 |
0.9297 |
-0.6855 |
-0.0000 |
|
0.9584 |
0.6448 |
-0.0000 |
| H4 |
-2.5851 |
-0.3817 |
0.0003 |
|
-2.5662 |
0.4928 |
0.0003 |
| C5 |
1.2861 |
0.4783 |
0.0000 |
|
1.2642 |
-0.5333 |
0.0000 |
| H6 |
0.5559 |
1.2979 |
0.0001 |
|
0.4995 |
-1.3206 |
0.0001 |
| H7 |
2.3514 |
0.7444 |
-0.0000 |
|
2.3171 |
-0.8451 |
-0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9686 |
2.0017 |
1.5290 |
2.5184 |
2.3743 |
3.6100 |
| O2 |
0.9686 |
| 2.8643 |
0.9604 |
3.1033 |
2.6121 |
4.1926 |
| O3 |
2.0017 |
2.8643 |
| 3.5279 |
1.2171 |
2.0183 |
2.0164 |
| H4 |
1.5290 |
0.9604 |
3.5279 |
| 3.9655 |
3.5619 |
5.0633 |
| C5 |
2.5184 |
3.1033 |
1.2171 |
3.9655 |
|
1.0976 |
1.0980 |
| H6 |
2.3743 |
2.6121 |
2.0183 |
3.5619 |
1.0976 |
| 1.8788 |
| H7 |
3.6100 |
4.1926 |
2.0164 |
5.0633 |
1.0980 |
1.8788 |
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Maximum atom distance is 5.0633Å
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 |
104.874 |
|
H1 |
O3 |
C5 |
100.098 |
|
O2 |
H1 |
O3 |
147.208 |
|
O3 |
C5 |
H6 |
121.281 |
|
O3 |
C5 |
H7 |
121.051 |
|
H6 |
C5 |
H7 |
117.668 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.