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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 COH (Hydroxymethylidyne)
2A' CS
1910171554
InChI=1S/CHO/c1-2/h2H INChIKey=
PBEPBEultrafine/aug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0605 |
0.7927 |
0.0000 |
|
0.7950 |
-0.0002 |
0.0000 |
| O2 |
0.0605 |
-0.4802 |
0.0000 |
|
-0.4742 |
0.0969 |
0.0000 |
| H3 |
-0.8468 |
-0.9147 |
0.0000 |
|
-0.9767 |
-0.7746 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
H3 |
| C1 |
|
1.2729 |
1.9335 |
| O2 |
1.2729 |
|
1.0060 |
| H3 |
1.9335 |
1.0060 |
|
Maximum atom distance is 1.9335Å
between atoms C1 and H3.
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 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.