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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/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1163 |
-0.4523 |
-0.0000 |
|
1.1023 |
0.4852 |
-0.0000 |
| O2 |
1.8546 |
0.1747 |
-0.0000 |
|
1.8590 |
-0.1195 |
-0.0000 |
| O3 |
-0.9524 |
-0.6886 |
-0.0000 |
|
-0.9724 |
0.6600 |
-0.0000 |
| H4 |
2.6568 |
-0.3566 |
0.0001 |
|
2.6451 |
0.4354 |
0.0001 |
| C5 |
-1.3297 |
0.4800 |
0.0000 |
|
-1.3149 |
-0.5193 |
0.0000 |
| H6 |
-0.6152 |
1.3110 |
0.0000 |
|
-0.5760 |
-1.3287 |
0.0000 |
| H7 |
-2.3976 |
0.7297 |
-0.0000 |
|
-2.3748 |
-0.8006 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9686 |
2.0821 |
1.5435 |
2.6176 |
2.4713 |
3.7073 |
| O2 |
0.9686 |
| 2.9368 |
0.9622 |
3.1990 |
2.7187 |
4.2883 |
| O3 |
2.0821 |
2.9368 |
| 3.6245 |
1.2280 |
2.0279 |
2.0249 |
| H4 |
1.5435 |
0.9622 |
3.6245 |
| 4.0734 |
3.6725 |
5.1698 |
| C5 |
2.6176 |
3.1990 |
1.2280 |
4.0734 |
|
1.0960 |
1.0967 |
| H6 |
2.4713 |
2.7187 |
2.0279 |
3.6725 |
1.0960 |
| 1.8747 |
| H7 |
3.7073 |
4.2883 |
2.0249 |
5.1698 |
1.0967 |
1.8747 |
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Maximum atom distance is 5.1698Å
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 |
106.149 |
|
H1 |
O3 |
C5 |
101.378 |
|
O2 |
H1 |
O3 |
146.183 |
|
O3 |
C5 |
H6 |
121.417 |
|
O3 |
C5 |
H7 |
121.059 |
|
H6 |
C5 |
H7 |
117.525 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.