|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for H2OH2CO (water formaldehyde dimer)
1A C1
1910171554
InChI=1S/CH3O.H2O/c1-2;/h2H,1H2;1H2 INChIKey=WYLNZMAZETZTPE-UHFFFAOYSA-N
PBEPBE_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 |
1.0486 |
-0.3705 |
-0.0115 |
|
-1.0636 |
-0.3249 |
-0.0139 |
| O2 |
1.8523 |
0.1897 |
-0.0289 |
|
-1.8424 |
0.2695 |
-0.0332 |
| O3 |
-0.8844 |
-0.6706 |
-0.0069 |
|
0.8547 |
-0.7081 |
-0.0050 |
| H4 |
2.5783 |
-0.4117 |
0.1951 |
|
-2.5941 |
-0.3001 |
0.1891 |
| C5 |
-1.3635 |
0.4454 |
0.0108 |
|
1.3814 |
0.3862 |
0.0139 |
| H6 |
-0.7230 |
1.3554 |
0.0409 |
|
0.7807 |
1.3229 |
0.0426 |
| H7 |
-2.4665 |
0.6012 |
-0.0024 |
|
2.4901 |
0.4942 |
0.0033 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9799 |
1.9562 |
1.5442 |
2.5464 |
2.4738 |
3.6469 |
| O2 |
0.9799 |
| 2.8689 |
0.9690 |
3.2262 |
2.8277 |
4.3385 |
| O3 |
1.9562 |
2.8689 |
| 3.4783 |
1.2146 |
2.0330 |
2.0299 |
| H4 |
1.5442 |
0.9690 |
3.4783 |
| 4.0381 |
3.7477 |
5.1492 |
| C5 |
2.5464 |
3.2262 |
1.2146 |
4.0381 |
|
1.1132 |
1.1140 |
| H6 |
2.4738 |
2.8277 |
2.0330 |
3.7477 |
1.1132 |
| 1.9001 |
| H7 |
3.6469 |
4.3385 |
2.0299 |
5.1492 |
1.1140 |
1.9001 |
|
Maximum atom distance is 5.1492Å
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 |
104.809 |
|
H1 |
O3 |
C5 |
104.406 |
|
O2 |
H1 |
O3 |
153.938 |
|
O3 |
C5 |
H6 |
121.637 |
|
O3 |
C5 |
H7 |
121.254 |
|
H6 |
C5 |
H7 |
117.109 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.