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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=
PBEPBE/6-31G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0609 |
0.7981 |
0.0000 |
|
0.7904 |
0.1260 |
0.0000 |
O2 |
0.0609 |
-0.4840 |
0.0000 |
|
-0.4874 |
0.0211 |
0.0000 |
H3 |
-0.8529 |
-0.9162 |
0.0000 |
|
-0.8433 |
-0.9250 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
H3 |
C1 |
|
1.2821 |
1.9426 |
O2 |
1.2821 |
|
1.0108 |
H3 |
1.9426 |
1.0108 |
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Maximum atom distance is 1.9426Å
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.