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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
HF/aug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1700 |
-0.3925 |
-0.0001 |
|
1.1847 |
0.3455 |
-0.0001 |
| O2 |
1.9228 |
0.1785 |
-0.0002 |
|
1.9141 |
-0.2551 |
-0.0001 |
| O3 |
-0.9446 |
-0.6517 |
-0.0000 |
|
-0.9178 |
0.6889 |
-0.0000 |
| H4 |
2.6825 |
-0.3753 |
0.0011 |
|
2.6954 |
0.2679 |
0.0012 |
| C5 |
-1.4038 |
0.4375 |
0.0001 |
|
-1.4202 |
-0.3811 |
0.0000 |
| H6 |
-0.7724 |
1.3266 |
0.0003 |
|
-0.8247 |
-1.2947 |
0.0002 |
| H7 |
-2.4826 |
0.6019 |
-0.0001 |
|
-2.5047 |
-0.5023 |
-0.0002 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9448 |
2.1304 |
1.5126 |
2.7043 |
2.5938 |
3.7855 |
| O2 |
0.9448 |
| 2.9851 |
0.9402 |
3.3367 |
2.9295 |
4.4257 |
| O3 |
2.1304 |
2.9851 |
| 3.6376 |
1.1821 |
1.9857 |
1.9842 |
| H4 |
1.5126 |
0.9402 |
3.6376 |
| 4.1664 |
3.8513 |
5.2567 |
| C5 |
2.7043 |
3.3367 |
1.1821 |
4.1664 |
|
1.0905 |
1.0912 |
| H6 |
2.5938 |
2.9295 |
1.9857 |
3.8513 |
1.0905 |
| 1.8574 |
| H7 |
3.7855 |
4.4257 |
1.9842 |
5.2567 |
1.0912 |
1.8574 |
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Maximum atom distance is 5.2567Å
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 |
106.731 |
|
H1 |
O3 |
C5 |
105.874 |
|
O2 |
H1 |
O3 |
149.806 |
|
O3 |
C5 |
H6 |
121.754 |
|
O3 |
C5 |
H7 |
121.525 |
|
H6 |
C5 |
H7 |
116.722 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.