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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/3-21G
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.2276 |
-0.0694 |
-0.0009 |
|
-1.2235 |
0.1221 |
-0.0009 |
| O2 |
-2.1767 |
0.2140 |
-0.0000 |
|
-2.1838 |
-0.1203 |
-0.0000 |
| O3 |
0.8165 |
-0.5348 |
-0.0000 |
|
0.8387 |
0.4993 |
-0.0000 |
| H4 |
-2.6979 |
-0.6254 |
0.0008 |
|
-2.6685 |
0.7407 |
0.0007 |
| C5 |
1.7413 |
0.3082 |
0.0000 |
|
1.7265 |
-0.3827 |
0.0000 |
| H6 |
1.5578 |
1.3908 |
0.0002 |
|
1.4966 |
-1.4564 |
0.0002 |
| H7 |
2.8012 |
0.0218 |
0.0003 |
|
2.7977 |
-0.1421 |
0.0003 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9905 |
2.0964 |
1.5719 |
2.9928 |
3.1449 |
4.0299 |
| O2 |
0.9905 |
| 3.0854 |
0.9880 |
3.9191 |
3.9154 |
4.9816 |
| O3 |
2.0964 |
3.0854 |
| 3.5155 |
1.2514 |
2.0634 |
2.0613 |
| H4 |
1.5719 |
0.9880 |
3.5155 |
| 4.5363 |
4.7091 |
5.5370 |
| C5 |
2.9928 |
3.9191 |
1.2514 |
4.5363 |
|
1.0981 |
1.0979 |
| H6 |
3.1449 |
3.9154 |
2.0634 |
4.7091 |
1.0981 |
| 1.8494 |
| H7 |
4.0299 |
4.9816 |
2.0613 |
5.5370 |
1.0979 |
1.8494 |
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Maximum atom distance is 5.5370Å
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 |
105.210 |
|
H1 |
O3 |
C5 |
124.823 |
|
O2 |
H1 |
O3 |
176.197 |
|
O3 |
C5 |
H6 |
122.727 |
|
O3 |
C5 |
H7 |
122.533 |
|
H6 |
C5 |
H7 |
114.740 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.