|
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
PBEPBEultrafine/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 |
1.0464 |
-0.3720 |
-0.0156 |
|
1.0614 |
0.3267 |
-0.0156 |
| O2 |
1.8491 |
0.1874 |
-0.0328 |
|
1.8393 |
-0.2666 |
-0.0328 |
| O3 |
-0.8871 |
-0.6710 |
-0.0079 |
|
-0.8574 |
0.7084 |
-0.0080 |
| H4 |
2.5694 |
-0.4053 |
0.2245 |
|
2.5844 |
0.2946 |
0.2245 |
| C5 |
-1.3572 |
0.4470 |
0.0122 |
|
-1.3751 |
-0.3883 |
0.0122 |
| H6 |
-0.7097 |
1.3521 |
0.0434 |
|
-0.7671 |
-1.3203 |
0.0434 |
| H7 |
-2.4590 |
0.6115 |
0.0004 |
|
-2.4830 |
-0.5054 |
0.0004 |
Atom - Atom Distances (Å)
| |
H1 |
O2 |
O3 |
H4 |
C5 |
H6 |
H7 |
| H1 |
|
0.9785 |
1.9565 |
1.5421 |
2.5395 |
2.4617 |
3.6408 |
| O2 |
0.9785 |
| 2.8677 |
0.9677 |
3.2171 |
2.8124 |
4.3290 |
| O3 |
1.9565 |
2.8677 |
| 3.4744 |
1.2130 |
2.0314 |
2.0287 |
| H4 |
1.5421 |
0.9677 |
3.4744 |
| 4.0236 |
3.7247 |
5.1351 |
| C5 |
2.5395 |
3.2171 |
1.2130 |
4.0236 |
|
1.1132 |
1.1141 |
| H6 |
2.4617 |
2.8124 |
2.0314 |
3.7247 |
1.1132 |
| 1.9001 |
| H7 |
3.6408 |
4.3290 |
2.0287 |
5.1351 |
1.1141 |
1.9001 |
|
Maximum atom distance is 5.1351Å
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 |
104.818 |
|
H1 |
O3 |
C5 |
104.019 |
|
O2 |
H1 |
O3 |
153.905 |
|
O3 |
C5 |
H6 |
121.624 |
|
O3 |
C5 |
H7 |
121.278 |
|
H6 |
C5 |
H7 |
117.098 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.