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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
B3LYPultrafine/6-311+G(3df,2pd)
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
-1.0731 |
-0.3636 |
-0.0001 |
|
-1.0571 |
0.4078 |
-0.0001 |
| O2 |
-1.8669 |
0.1909 |
-0.0002 |
|
-1.8732 |
-0.1133 |
-0.0002 |
| O3 |
0.8870 |
-0.6608 |
-0.0001 |
|
0.9136 |
0.6235 |
-0.0000 |
| H4 |
-2.6090 |
-0.4174 |
0.0015 |
|
-2.5894 |
0.5252 |
0.0015 |
| C5 |
1.3806 |
0.4364 |
0.0001 |
|
1.3613 |
-0.4932 |
0.0001 |
| H6 |
0.7621 |
1.3489 |
0.0003 |
|
0.7055 |
-1.3793 |
0.0003 |
| H7 |
2.4753 |
0.5730 |
-0.0000 |
|
2.4494 |
-0.6752 |
0.0000 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9683 |
1.9824 |
1.5369 |
2.5808 |
2.5101 |
3.6699 |
| O2 |
0.9683 |
| 2.8825 |
0.9596 |
3.2567 |
2.8727 |
4.3590 |
| O3 |
1.9824 |
2.8825 |
| 3.5044 |
1.2031 |
2.0136 |
2.0113 |
| H4 |
1.5369 |
0.9596 |
3.5044 |
| 4.0799 |
3.8058 |
5.1799 |
| C5 |
2.5808 |
3.2567 |
1.2031 |
4.0799 |
|
1.1024 |
1.1032 |
| H6 |
2.5101 |
2.8727 |
2.0136 |
3.8058 |
1.1024 |
| 1.8807 |
| H7 |
3.6699 |
4.3590 |
2.0113 |
5.1799 |
1.1032 |
1.8807 |
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Maximum atom distance is 5.1799Å
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 |
105.721 |
|
H1 |
O3 |
C5 |
105.604 |
|
O2 |
H1 |
O3 |
153.683 |
|
O3 |
C5 |
H6 |
121.644 |
|
O3 |
C5 |
H7 |
121.343 |
|
H6 |
C5 |
H7 |
117.013 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.