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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
TPSSh/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1104 |
-0.4512 |
-0.1317 |
|
-1.1251 |
-0.4082 |
-0.1463 |
| O2 |
1.8794 |
0.1421 |
-0.0795 |
|
-1.8715 |
0.2139 |
-0.1023 |
| O3 |
-0.9660 |
-0.6802 |
-0.0086 |
|
0.9393 |
-0.7166 |
0.0018 |
| H4 |
2.4122 |
-0.2122 |
0.6468 |
|
-2.4263 |
-0.1208 |
0.6167 |
| C5 |
-1.3115 |
0.4815 |
0.0207 |
|
1.3286 |
0.4310 |
0.0378 |
| H6 |
-0.5790 |
1.3097 |
0.0198 |
|
0.6284 |
1.2865 |
0.0297 |
| H7 |
-2.3818 |
0.7694 |
0.0462 |
|
2.4087 |
0.6778 |
0.0771 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9727 |
2.0926 |
1.5355 |
2.5998 |
2.4450 |
3.7036 |
| O2 |
0.9727 |
| 2.9627 |
0.9679 |
3.2105 |
2.7234 |
4.3090 |
| O3 |
2.0926 |
2.9627 |
| 3.4728 |
1.2123 |
2.0273 |
2.0270 |
| H4 |
1.5355 |
0.9679 |
3.4728 |
| 3.8391 |
3.4141 |
4.9301 |
| C5 |
2.5998 |
3.2105 |
1.2123 |
3.8391 |
|
1.1056 |
1.1086 |
| H6 |
2.4450 |
2.7234 |
2.0273 |
3.4141 |
1.1056 |
| 1.8821 |
| H7 |
3.7036 |
4.3090 |
2.0270 |
4.9301 |
1.1086 |
1.8821 |
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Maximum atom distance is 4.9301Å
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 |
104.605 |
|
H1 |
O3 |
C5 |
100.335 |
|
O2 |
H1 |
O3 |
148.002 |
|
O3 |
C5 |
H6 |
121.931 |
|
O3 |
C5 |
H7 |
121.642 |
|
H6 |
C5 |
H7 |
116.426 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.