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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
HF/6-31G*
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| H1 |
1.1273 |
-0.4432 |
-0.1314 |
|
-0.4693 |
1.1167 |
-0.1314 |
| O2 |
1.8775 |
0.1384 |
-0.0775 |
|
0.0948 |
1.8802 |
-0.0775 |
| O3 |
-0.9644 |
-0.6655 |
-0.0073 |
|
-0.6430 |
-0.9796 |
-0.0073 |
| H4 |
2.4090 |
-0.1976 |
0.6306 |
|
-0.2534 |
2.4038 |
0.6306 |
| C5 |
-1.3127 |
0.4709 |
0.0191 |
|
0.5012 |
-1.3014 |
0.0191 |
| H6 |
-0.5973 |
1.2903 |
0.0219 |
|
1.3038 |
-0.5672 |
0.0219 |
| H7 |
-2.3682 |
0.7423 |
0.0421 |
|
0.7971 |
-2.3504 |
0.0421 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9508 |
2.1071 |
1.5112 |
2.6099 |
2.4501 |
3.6952 |
| O2 |
0.9508 |
| 2.9543 |
0.9470 |
3.2089 |
2.7316 |
4.2902 |
| O3 |
2.1071 |
2.9543 |
| 3.4650 |
1.1889 |
1.9902 |
1.9888 |
| H4 |
1.5112 |
0.9470 |
3.4650 |
| 3.8304 |
3.4091 |
4.9043 |
| C5 |
2.6099 |
3.2089 |
1.1889 |
3.8304 |
|
1.0878 |
1.0902 |
| H6 |
2.4501 |
2.7316 |
1.9902 |
3.4091 |
1.0878 |
| 1.8539 |
| H7 |
3.6952 |
4.2902 |
1.9888 |
4.9043 |
1.0902 |
1.8539 |
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Maximum atom distance is 4.9043Å
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 |
105.559 |
|
H1 |
O3 |
C5 |
101.026 |
|
O2 |
H1 |
O3 |
147.614 |
|
O3 |
C5 |
H6 |
121.835 |
|
O3 |
C5 |
H7 |
121.473 |
|
H6 |
C5 |
H7 |
116.692 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.