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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
PBEPBEultrafine/6-31+G**
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.0450 |
-0.4146 |
-0.0001 |
|
1.0274 |
-0.4563 |
0.0134 |
| O2 |
-1.8214 |
0.1873 |
-0.0002 |
|
1.8271 |
0.1140 |
0.0350 |
| O3 |
0.8928 |
-0.6819 |
-0.0000 |
|
-0.9192 |
-0.6455 |
-0.0249 |
| H4 |
-2.6022 |
-0.3906 |
0.0012 |
|
2.5840 |
-0.4948 |
0.0430 |
| C5 |
1.3319 |
0.4602 |
0.0001 |
|
-1.3122 |
0.5134 |
-0.0180 |
| H6 |
0.6537 |
1.3453 |
0.0003 |
|
-0.5994 |
1.3704 |
0.0059 |
| H7 |
2.4307 |
0.6555 |
-0.0001 |
|
-2.4022 |
0.7526 |
-0.0355 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9824 |
1.9561 |
1.5574 |
2.5328 |
2.4460 |
3.6367 |
| O2 |
0.9824 |
| 2.8500 |
0.9714 |
3.1651 |
2.7326 |
4.2778 |
| O3 |
1.9561 |
2.8500 |
| 3.5071 |
1.2237 |
2.0413 |
2.0381 |
| H4 |
1.5574 |
0.9714 |
3.5071 |
| 4.0250 |
3.6897 |
5.1405 |
| C5 |
2.5328 |
3.1651 |
1.2237 |
4.0250 |
|
1.1150 |
1.1160 |
| H6 |
2.4460 |
2.7326 |
2.0413 |
3.6897 |
1.1150 |
| 1.9062 |
| H7 |
3.6367 |
4.2778 |
2.0381 |
5.1405 |
1.1160 |
1.9062 |
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Maximum atom distance is 5.1405Å
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 |
105.708 |
|
H1 |
O3 |
C5 |
103.175 |
|
O2 |
H1 |
O3 |
150.069 |
|
O3 |
C5 |
H6 |
121.509 |
|
O3 |
C5 |
H7 |
121.105 |
|
H6 |
C5 |
H7 |
117.386 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.