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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 HOCH (hydroxycarbene)
1A' CS trans
1910171554
InChI=1S/CH2O/c1-2/h1-2H INChIKey=UUOIGPDTLYBNGY-UHFFFAOYSA-N
HF/6-311G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0115 |
0.7322 |
0.0000 |
|
0.7248 |
-0.1046 |
0.0000 |
| O2 |
0.0115 |
-0.5612 |
0.0000 |
|
-0.5523 |
0.1003 |
0.0000 |
| H3 |
-1.0567 |
0.9848 |
0.0000 |
|
0.8050 |
-1.1994 |
0.0000 |
| H4 |
0.8950 |
-0.8882 |
0.0000 |
|
-0.7352 |
1.0244 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
H4 |
| C1 |
|
1.2934 |
1.0977 |
1.8456 |
| O2 |
1.2934 |
| 1.8792 |
0.9421 |
| H3 |
1.0977 |
1.8792 |
| 2.7051 |
| H4 |
1.8456 |
0.9421 |
2.7051 |
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Maximum atom distance is 2.7051Å
between atoms H3 and H4.
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 |
|
C1 |
O2 |
H4 |
110.310 |
|
O2 |
C1 |
H3 |
103.307 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.